diff --git a/tests/tests_data/valid_castep_castep/Mn.castep b/tests/tests_data/valid_castep_castep/Mn.castep new file mode 100644 index 0000000000000000000000000000000000000000..05c0d9bd9710413bccefdd0da5c737e9f387c4b9 --- /dev/null +++ b/tests/tests_data/valid_castep_castep/Mn.castep @@ -0,0 +1,4785 @@ + +-------------------------------------------------+ + | | + | CCC AA SSS TTTTT EEEEE PPPP | + | C A A S T E P P | + | C AAAA SS T EEE PPPP | + | C A A S T E P | + | CCC A A SSS T EEEEE P | + | | + +-------------------------------------------------+ + | | + | Welcome to Academic Release CASTEP version 25.11| + | Ab Initio Total Energy Program | + | | + | Authors: | + | M. Segall, M. Probert, C. Pickard, P. Hasnip, | + | S. Clark, K. Refson, J. R. Yates, | + | A. Bartok-Partay, M. Payne | + | | + | Contributors: | + | P. Lindan, P. Haynes, J. White, V. Milman, | + | N. Govind, M. Gibson, P. Tulip, V. Cocula, | + | B. Montanari, D. Quigley, M. Glover, | + | L. Bernasconi, A. Perlov, M. Plummer, | + | E. McNellis, J. Meyer, J. Gale, D. Jochym | + | J. Aarons, B. Walker, R. Gillen, D. Jones | + | T. Green, I. J. Bush, C. J. Armstrong, | + | E. J. Higgins, E. L. Brown, M. S. McFly, | + | J. Wilkins, B-C. Shih, P. J. P. Byrne, | + | R. J. Maurer, J. C. Womack, J. Dziedzic, | + | L. LeBlanc, T. K. Stenczel, J. Kermode, | + | S. Sturniolo, B. Shi, B. Durham, M. Evans, | + | M. J. Smith, A. Tamerus, Z. Hawkhead, | + | V. Ravindran, T. Hollins, S. A. Joyce, | + | R. T. Strong, A. M. Reilly, S. J. Donaldson, | + | J. C. A. Prentice | + | | + | Copyright (c) 2000 - 2024 | + | | + | Distributed under license from Cambridge | + | Enterprise for academic use only. | + | | + | Please cite | + | | + | "First principles methods using CASTEP" | + | | + | Zeitschrift fuer Kristallographie | + | 220(5-6) pp. 567-570 (2005) | + | | + | S. J. Clark, M. D. Segall, C. J. Pickard, | + | P. J. Hasnip, M. J. Probert, K. Refson, | + | M. C. Payne | + | | + | in all publications arising from | + | your use of CASTEP | + | | + +-------------------------------------------------+ + | | + | http://www.castep.org | + | | + +-------------------------------------------------+ + + + + Compiled for linux_x86_64_gfortran10 on Tue, 04 Feb 2025 11:15:19 +0000 + from code version 9a11bf4e+ main Tue Feb 4 11:08:51 2025 +0000 + Compiler: GNU Fortran 12.3.0; Optimisation: fast + Comms : Open MPI v4.1.2 + MATHLIBS: openblas (LAPACK version 3.10.0) + FFT Lib : fftw3 version fftw-3.3.8-sse2-avx + Fundamental constants values: CODATA 2018 + + Run started: Mon, 17 Feb 2025 09:20:09 +0000 + Warning in parameters_read: presetting of magnetic moments on atoms cannot be guaranteed when metals_method /= density mixing + + Atomic calculation performed for Mn: 1s2 2s2 2p6 3s2 3p6 3d5 4s2 + + Converged in 87 iterations to an ae energy of -31518.815 eV + + ============================================================ + | Pseudopotential Report - Date of generation 17-02-2025 | + ------------------------------------------------------------ + | Element: Mn Ionic charge: 15.00 Level of theory: PBE | + | Atomic Solver: Koelling-Harmon | + | | + | Reference Electronic Structure | + | Orbital Occupation Energy | + | 3s 2.000 -3.156 | + | 3p 6.000 -2.006 | + | 3d 5.000 -0.249 | + | 4s 2.000 -0.188 | + | | + | Pseudopotential Definition | + | Beta l e Rc scheme norm | + | 1 0 -3.156 1.803 qc 0 | + | 2 0 -0.188 1.803 qc 0 | + | 3 0 0.250 1.803 qc 0 | + | 4 1 -2.006 1.803 qc 0 | + | 5 1 0.250 1.803 qc 0 | + | 6 2 -0.249 1.803 qc 0 | + | 7 2 0.250 1.803 qc 0 | + | loc 3 0.000 1.803 pn 0 | + | | + | Augmentation charge Rinner = 0.600 | + | Partial core correction Rc = 0.600 | + ------------------------------------------------------------ + | "3|1.8|1.8|0.6|12|14|16|30U:40:31:32(qc=7)" | + ------------------------------------------------------------ + | Author: Chris J. Pickard, Cambridge University | + ============================================================ + + Pseudo atomic calculation performed for Mn 3s2 3p6 3d5 4s2 + + Converged in 40 iterations to a total energy of -2904.6117 eV + Calculation parallelised over 42 processes. + Data is distributed by G-vector(3-way) and k-point(14-way) + + ************************************ Title ************************************ + + + ***************************** General Parameters ****************************** + + output verbosity : normal (1) + write checkpoint data to : Mn.check + type of calculation : geometry optimization + stress calculation : on + density difference calculation : off + electron localisation func (ELF) calculation : off + Hirshfeld analysis : off + polarisation (Berry phase) analysis : off + molecular orbital projected DOS : off + deltaSCF calculation : off + unlimited duration calculation + timing information : on + memory usage estimate : on + write extra output files : on + write final potential to formatted file : off + write final density to formatted file : off + write structure in CELL formatted file : on + write BibTeX reference list : on + write OTFG pseudopotential files : on + write electrostatic potential file : on + write bands file : on + checkpoint writing : both castep_bin and check files + + output length unit : A + output mass unit : amu + output time unit : ps + output charge unit : e + output spin unit : hbar/2 + output energy unit : eV + output force unit : eV/A + output velocity unit : A/ps + output pressure unit : GPa + output inv_length unit : 1/A + output frequency unit : cm-1 + output force constant unit : eV/A**2 + output volume unit : A**3 + output IR intensity unit : (D/A)**2/amu + output dipole unit : D + output efield unit : eV/A/e + output entropy unit : J/mol/K + output efield chi2 unit : pm/V + + wavefunctions paging : none + random number generator seed : 92009136 + data distribution : optimal for this architecture + optimization strategy : balance speed and memory + + *********************** Exchange-Correlation Parameters *********************** + + using functional : Perdew Burke Ernzerhof + relativistic treatment : Koelling-Harmon + DFT+D: Semi-empirical dispersion correction : off + + ************************* Pseudopotential Parameters ************************** + + pseudopotential representation : reciprocal space + <beta|phi> representation : reciprocal space + spin-orbit coupling : off + + **************************** Basis Set Parameters ***************************** + + basis set accuracy : PRECISE + plane wave basis set cut-off : 522.4586 eV + size of standard grid : 2.0000 + size of fine gmax : 23.4204 1/A + finite basis set correction : automatic + number of sample energies : 3 + sample spacing : 5.0000 eV + + **************************** Electronic Parameters **************************** + + number of electrons : 450.0 + net charge of system : 0.000 + net spin of system : 11.90 + number of up spins : 230.9 + number of down spins : 219.1 + treating system as spin-polarized + number of bands : 321 + electron temperature : 0.0000 K + + ********************* Electronic Minimization Parameters ********************** + + Method: Treating system as metallic with ensemble DFT treatment of electrons, + and number of SD steps : 1 + and number of CG steps : 4 + + total energy / atom convergence tol. : 0.1000E-05 eV + max force / atom convergence tol. : ignored + convergence tolerance window : 3 cycles + max. number of SCF cycles : 100 + number of fixed-spin iterations : 10 + smearing scheme : Gaussian + smearing width : 0.2000 eV + Fermi energy convergence tolerance : 0.2721E-13 eV + number of occupancy cycles : 6 + periodic dipole correction : NONE + + *********************** Population Analysis Parameters ************************ + + Population analysis with cutoff : 3.000 A + Population analysis output : summary and pdos components + + ********************** Geometry Optimization Parameters *********************** + + optimization method : LBFGS + max. no. of LBFGS updates : unbounded + variable cell method : fixed basis quality + max. number of steps : 30 + estimated bulk modulus : 264.0 GPa + estimated <frequency> : 1668. cm-1 + geom line minimiser : on + with line minimiser tolerance : 0.4000 + with spin fully able to relax for all steps + total energy convergence tolerance : 0.2000E-04 eV/atom + max ionic |force| tolerance : 0.5000E-01 eV/A + max ionic |displacement| tolerance : 0.1000E-02 A + max |stress component| tolerance : 0.1000 GPa + convergence tolerance window : 2 steps + backup results every : 5 steps + write geom trajectory file : on + + ******************************************************************************* + + + ------------------------------- + Unit Cell + ------------------------------- + Real Lattice(A) Reciprocal Lattice(1/A) + -4.3093424 4.3093424 4.3093424 0.000000000 0.729019040 0.729019040 + 4.3093424 -4.3093424 4.3093424 0.729019040 0.000000000 0.729019040 + 4.3093424 4.3093424 -4.3093424 0.729019040 0.729019040 0.000000000 + + Lattice parameters(A) Cell Angles + a = 7.464000 alpha = 109.471221 + b = 7.464000 beta = 109.471221 + c = 7.464000 gamma = 109.471221 + + Current cell volume = 320.105396 A**3 + density = 5.148746 AMU/A**3 + = 8.549695 g/cm^3 + + ------------------------------- + Cell Contents + ------------------------------- + Total number of ions in cell = 30 + Total number of species in cell = 1 + Max number of any one species = 30 + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x----------------------------------------------------------x + x Mn 1 0.135000 0.135600 0.135610 x + x Mn 2 -0.119000 -0.119340 -0.119304 x + x Mn 3 0.012000 0.012900 0.378341 x + x Mn 4 0.378341 0.012977 0.012977 x + x Mn 5 0.586947 0.586947 0.586947 x + x Mn 6 0.012977 0.378341 0.012977 x + x Mn 7 0.316700 -0.002845 0.611821 x + x Mn 8 0.611821 -0.002845 0.316700 x + x Mn 9 0.407560 0.753545 0.407560 x + x Mn 10 0.691818 0.272796 0.691818 x + x Mn 11 0.691818 0.691818 0.272796 x + x Mn 12 -0.002845 0.316700 0.611821 x + x Mn 13 0.611821 0.316700 -0.002845 x + x Mn 14 -0.002845 0.611821 0.316700 x + x Mn 15 0.407560 0.407560 0.753545 x + x Mn 16 0.272796 0.691818 0.691818 x + x Mn 17 0.316700 0.611821 -0.002845 x + x Mn 18 0.753545 0.407560 0.407560 x + x Mn 19 0.802014 -0.000017 0.620591 x + x Mn 20 0.620591 -0.000017 0.802014 x + x Mn 21 0.419743 0.202163 0.419743 x + x Mn 22 0.188125 0.832927 0.188125 x + x Mn 23 0.188000 0.188100 0.832927 x + x Mn 24 -0.000017 0.802014 0.620591 x + x Mn 25 0.620591 0.802014 -0.000017 x + x Mn 26 -0.000017 0.620591 0.802014 x + x Mn 27 0.419000 0.419743 0.202163 x + x Mn 28 0.832927 0.188125 0.188125 x + x Mn 29 0.802014 0.620591 -0.000017 x + x Mn 30 0.202163 0.419743 0.419743 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + No user defined ionic velocities + + ------------------------------- + Details of Species + ------------------------------- + + Mass of species in AMU + Mn 54.9380500 + + Electric Quadrupole Moment (Barn) + Mn 0.3300000 Isotope 55 + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + | Element Atom Initial Initial magnetic | + | Number spin polarization moment (uB) Fix? | + |--------------------------------------------------------------------| + | Mn 1 0.006667 0.100 F | + | Mn 2 -0.280000 -4.200 F | + | Mn 3 0.266667 4.000 F | + | Mn 4 0.266667 4.000 F | + | Mn 5 0.266667 4.000 F | + | Mn 6 0.266667 4.000 F | + | Mn 7 -0.000667 -0.010 F | + | Mn 8 -0.000667 -0.010 F | + | Mn 9 -0.000667 -0.010 F | + | Mn 10 -0.000667 -0.010 F | + | Mn 11 -0.000667 -0.010 F | + | Mn 12 -0.000667 -0.010 F | + | Mn 13 -0.000667 -0.010 F | + | Mn 14 -0.000667 -0.010 F | + | Mn 15 -0.000667 -0.010 F | + | Mn 16 -0.000667 -0.010 F | + | Mn 17 -0.000667 -0.010 F | + | Mn 18 -0.000667 -0.010 F | + | Mn 19 0.000667 0.010 F | + | Mn 20 0.000667 0.010 F | + | Mn 21 0.000667 0.010 F | + | Mn 22 0.000667 0.010 F | + | Mn 23 0.000667 0.010 F | + | Mn 24 0.000667 0.010 F | + | Mn 25 0.000667 0.010 F | + | Mn 26 0.000667 0.010 F | + | Mn 27 0.000667 0.010 F | + | Mn 28 0.000667 0.010 F | + | Mn 29 0.000667 0.010 F | + | Mn 30 0.000667 0.010 F | + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + Files used for pseudopotentials: + Mn 3|1.8|1.8|0.6|12|14|16|30U:40:31:32(qc=7) + + ------------------------------- + k-Points For BZ Sampling + ------------------------------- + MP grid size for SCF calculation is 3 3 3 + with an offset of 0.000 0.000 0.000 + Number of kpoints used = 14 + + ------------------------------- + Symmetry and Constraints + ------------------------------- + + Maximum deviation from symmetry = 0.00000 ANG + + Number of symmetry operations = 1 + Number of ionic constraints = 3 + Point group of crystal = 1: C1, 1, 1 + Space group of crystal = 1: P1, P 1 + + Set iprint > 1 for details on symmetry rotations/translations + + Centre of mass is constrained + Set iprint > 2 for details of linear ionic constraints + + Number of cell constraints= 6 + Cell constraints are: 0 0 0 0 0 0 + + External pressure/stress (GPa) + 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 0.00000 + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Baseline code, static data and system overhead 570.0 MB 0.0 MB | +| BLAS internal memory storage 0.0 MB 0.0 MB | +| Model and support data 269.3 MB 0.0 MB | +| Electronic energy minimisation requirements 190.4 MB 0.0 MB | +| Force calculation requirements 15.9 MB 0.0 MB | +| Stress calculation requirements 15.9 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 1029.6 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ +Calculating finite basis set correction with 3 cut-off energies. +Calculating total energy with cut-off of 512.459 eV. +Calculating approximate eigenstates for fixed initial Hamiltonian +Cut-off for approx. calculation is 119.774 eV +Improving approx. states at cut-off of 326.537 eV +Resetting cut-off to 512.469 eV +Improving states further at cut-off of 512.469 eV +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -7.13911966E+004 1.53053676E+002 55.39 <-- SCF + 1 -8.54845916E+004 6.04732766E+001 4.69779833E+002 213.56 <-- SCF + 2 -8.61190197E+004 3.41192299E+001 2.11476059E+001 370.46 <-- SCF + 3 -8.68668294E+004 2.00374598E+001 2.49269899E+001 525.11 <-- SCF + 4 -8.74045158E+004 1.23745897E+001 1.79228779E+001 746.58 <-- SCF + 5 -8.74293616E+004 1.16344300E+001 8.28195409E-001 948.78 <-- SCF + 6 -8.74297064E+004 1.15888380E+001 1.14918270E-002 1132.45 <-- SCF + 7 -8.74298832E+004 1.15809843E+001 5.89306203E-003 1326.87 <-- SCF + 8 -8.74301366E+004 1.15792803E+001 8.44766071E-003 1527.42 <-- SCF + 9 -8.74302444E+004 1.15823094E+001 3.59422168E-003 1724.32 <-- SCF + 10 -8.74303705E+004 1.15879510E+001 4.20154811E-003 1907.25 <-- SCF + 11 -8.74304254E+004 1.15917484E+001 1.83034581E-003 2089.09 <-- SCF + 12 -8.74304544E+004 1.15954154E+001 9.66522670E-004 2270.57 <-- SCF + 13 -8.74304742E+004 1.15983611E+001 6.59037216E-004 2450.87 <-- SCF + 14 -8.74304833E+004 1.16000511E+001 3.05015494E-004 2633.36 <-- SCF + 15 -8.74304888E+004 1.16011847E+001 1.84036677E-004 2814.33 <-- SCF + 16 -8.74304916E+004 1.16019110E+001 9.22739283E-005 2996.63 <-- SCF + 17 -8.74304931E+004 1.16022222E+001 5.03094982E-005 3178.35 <-- SCF + 18 -8.74304941E+004 1.16024577E+001 3.39232148E-005 3359.90 <-- SCF + 19 -8.74304949E+004 1.16025714E+001 2.40640085E-005 3541.09 <-- SCF + 20 -8.74304954E+004 1.16026480E+001 1.72377561E-005 3722.30 <-- SCF + 21 -8.74304957E+004 1.16026592E+001 1.21980256E-005 3903.14 <-- SCF + 22 -8.74304961E+004 1.16026421E+001 1.12622080E-005 4083.95 <-- SCF + 23 -8.74304963E+004 1.16026026E+001 8.20323791E-006 4264.54 <-- SCF + 24 -8.74304966E+004 1.16025466E+001 8.27693927E-006 4444.16 <-- SCF + 25 -8.74304967E+004 1.16024874E+001 5.72066673E-006 4625.13 <-- SCF + 26 -8.74304970E+004 1.16024355E+001 6.73598223E-006 4804.32 <-- SCF + 27 -8.74304971E+004 1.16023670E+001 5.11627140E-006 4984.94 <-- SCF + 28 -8.74304972E+004 1.16023045E+001 4.64465856E-006 5165.36 <-- SCF + 29 -8.74304974E+004 1.16022413E+001 4.29156393E-006 5346.35 <-- SCF + 30 -8.74304975E+004 1.16021868E+001 4.32293073E-006 5526.64 <-- SCF + 31 -8.74304976E+004 1.16021250E+001 3.67552066E-006 5706.89 <-- SCF + 32 -8.74304977E+004 1.16020692E+001 3.85946018E-006 5888.08 <-- SCF + 33 -8.74304978E+004 1.16020113E+001 3.72692271E-006 6068.85 <-- SCF + 34 -8.74304979E+004 1.16019620E+001 3.44127547E-006 6249.84 <-- SCF + 35 -8.74304981E+004 1.16019072E+001 3.87240948E-006 6430.93 <-- SCF + 36 -8.74304982E+004 1.16018572E+001 3.44730835E-006 6612.44 <-- SCF + 37 -8.74304983E+004 1.16018031E+001 3.91097112E-006 6793.89 <-- SCF + 38 -8.74304984E+004 1.16017512E+001 3.55343246E-006 6975.78 <-- SCF + 39 -8.74304985E+004 1.16016953E+001 4.14563085E-006 7158.24 <-- SCF + 40 -8.74304986E+004 1.16016440E+001 3.62235982E-006 7341.39 <-- SCF + 41 -8.74304987E+004 1.16015887E+001 4.21720136E-006 7524.17 <-- SCF + 42 -8.74304989E+004 1.16015429E+001 3.67944332E-006 7705.55 <-- SCF + 43 -8.74304990E+004 1.16014847E+001 4.33778279E-006 7887.46 <-- SCF + 44 -8.74304991E+004 1.16014405E+001 3.40981998E-006 8069.46 <-- SCF + 45 -8.74304992E+004 1.16013887E+001 4.14634444E-006 8251.79 <-- SCF + 46 -8.74304993E+004 1.16013466E+001 3.19709040E-006 8434.14 <-- SCF + 47 -8.74304994E+004 1.16013027E+001 3.46668074E-006 8616.88 <-- SCF + 48 -8.74304995E+004 1.16012582E+001 3.21148708E-006 8799.55 <-- SCF + 49 -8.74304996E+004 1.16012181E+001 2.98925610E-006 8982.44 <-- SCF + 50 -8.74304997E+004 1.16011805E+001 2.69748152E-006 9165.49 <-- SCF + 51 -8.74304998E+004 1.16011440E+001 2.60047150E-006 9347.61 <-- SCF + 52 -8.74304998E+004 1.16011090E+001 2.27370403E-006 9529.58 <-- SCF + 53 -8.74304999E+004 1.16010785E+001 1.94296730E-006 9711.99 <-- SCF + 54 -8.74304999E+004 1.16010524E+001 1.77162400E-006 9894.22 <-- SCF + 55 -8.74305000E+004 1.16010269E+001 1.58766551E-006 10075.86 <-- SCF + 56 -8.74305000E+004 1.16010012E+001 1.37452593E-006 10257.77 <-- SCF + 57 -8.74305001E+004 1.16009804E+001 1.15472237E-006 10439.63 <-- SCF + 58 -8.74305001E+004 1.16009593E+001 1.01680496E-006 10621.79 <-- SCF + 59 -8.74305001E+004 1.16009428E+001 8.14346465E-007 10804.04 <-- SCF + 60 -8.74305001E+004 1.16009248E+001 7.69522192E-007 10986.88 <-- SCF + 61 -8.74305002E+004 1.16009130E+001 5.90091871E-007 11168.80 <-- SCF + 62 -8.74305002E+004 1.16008974E+001 5.62043857E-007 11350.68 <-- SCF + 63 -8.74305002E+004 1.16008860E+001 4.08687022E-007 11532.89 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 7.02639 hbar/2 +Integrated |Spin Density| = 16.8388 hbar/2 + +Final energy, E = -87429.75973816 eV +Final free energy (E-TS) = -87430.50018565 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87430.12996191 eV + +Calculating total energy with cut-off of 517.459 eV. +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74302845E+004 1.16008551E+001 11543.63 <-- SCF + 1 -8.74307143E+004 1.16013631E+001 1.43273716E-002 11629.40 <-- SCF + 2 -8.74307168E+004 1.16012646E+001 8.51488566E-005 11765.87 <-- SCF + 3 -8.74307169E+004 1.16012473E+001 4.30395680E-007 11947.71 <-- SCF + 4 -8.74307169E+004 1.16012407E+001 1.57536875E-007 12129.54 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 7.02495 hbar/2 +Integrated |Spin Density| = 16.8525 hbar/2 + +Final energy, E = -87429.97623622 eV +Final free energy (E-TS) = -87430.71685548 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87430.34654585 eV + +Calculating total energy with cut-off of 522.459 eV. +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74306516E+004 1.16012261E+001 12140.17 <-- SCF + 1 -8.74308779E+004 1.16014997E+001 7.54274297E-003 12230.30 <-- SCF + 2 -8.74308786E+004 1.16015193E+001 2.22925016E-005 12370.88 <-- SCF + 3 -8.74308786E+004 1.16015120E+001 1.23983119E-007 12552.60 <-- SCF + 4 -8.74308786E+004 1.16015069E+001 7.28141276E-008 12734.42 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 7.02128 hbar/2 +Integrated |Spin Density| = 16.8617 hbar/2 + +Final energy, E = -87430.13784248 eV +Final free energy (E-TS) = -87430.87859822 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87430.50822035 eV + + For future reference: finite basis dEtot/dlog(Ecut) = -19.634782eV + Total energy corrected for finite basis set = -87430.878602 eV + +WARNING - fixed cell calculation with finite basis correction ON + - consider setting FINITE_BASIS_CORR=NONE + - this will give a rigid shift in energies only. + NB - this is intended for variable cell calculations with FIXED_NPW=FALSE + ++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ +| Memory Disk | +| Model and support data 278.3 MB 0.0 MB | +| Electronic energy minimisation requirements 190.4 MB 0.0 MB | +| Geometry minimisation requirements 223.1 MB 0.0 MB | +| ----------------------------- | +| Approx. total storage required per process 691.8 MB 0.0 MB | +| | +| Requirements will fluctuate during execution and may exceed these estimates | ++-----------------------------------------------------------------------------+ + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.11769 -0.07680 -0.10067 * + * Mn 2 0.18625 0.17396 0.17469 * + * Mn 3 -0.12182 -0.06781 0.13794 * + * Mn 4 0.11504 -0.09694 -0.09557 * + * Mn 5 0.57187 0.56620 0.57121 * + * Mn 6 -0.08725 0.09719 -0.09733 * + * Mn 7 0.48693 -0.26568 0.11011 * + * Mn 8 0.11255 -0.25680 0.47883 * + * Mn 9 -0.54752 -0.30664 -0.54656 * + * Mn 10 0.38515 -0.25044 0.38257 * + * Mn 11 0.37584 0.38118 -0.27726 * + * Mn 12 -0.24913 0.48367 0.11504 * + * Mn 13 0.11891 0.47619 -0.26111 * + * Mn 14 -0.25924 0.11236 0.48726 * + * Mn 15 -0.55081 -0.54996 -0.30430 * + * Mn 16 -0.24695 0.38100 0.38571 * + * Mn 17 0.48758 0.11171 -0.25357 * + * Mn 18 -0.30086 -0.56153 -0.55926 * + * Mn 19 -0.27749 0.49989 0.08245 * + * Mn 20 0.08901 0.50286 -0.28113 * + * Mn 21 -0.09936 -0.48961 -0.10589 * + * Mn 22 -0.15074 0.01713 -0.16519 * + * Mn 23 -0.16842 -0.15816 0.02679 * + * Mn 24 0.49153 -0.28931 0.10002 * + * Mn 25 0.08430 -0.28466 0.50275 * + * Mn 26 0.49808 0.09785 -0.28697 * + * Mn 27 -0.10994 -0.07379 -0.45120 * + * Mn 28 0.03023 -0.17744 -0.16967 * + * Mn 29 -0.28064 0.09507 0.49649 * + * Mn 30 -0.46543 -0.09070 -0.09616 * + * * + ************************************************************************************ + LBFGS: finished iteration 0 with enthalpy= -8.74308786E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 0.000000E+000 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 9.868654E-001 | 5.000000E-002 | eV/A | No | <-- LBFGS + | |dR|max | 0.000000E+000 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 1 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.618205 | -87430.878602 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 1 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.134963 0.135555 0.135570 x + x Mn 2 -0.118928 -0.119265 -0.119230 x + x Mn 3 0.012014 0.012903 0.378302 x + x Mn 4 0.378301 0.012981 0.012981 x + x Mn 5 0.587182 0.587183 0.587182 x + x Mn 6 0.012977 0.378303 0.012979 x + x Mn 7 0.316668 -0.002721 0.611866 x + x Mn 8 0.611866 -0.002723 0.316670 x + x Mn 9 0.407384 0.753319 0.407384 x + x Mn 10 0.691846 0.272955 0.691846 x + x Mn 11 0.691840 0.691839 0.272953 x + x Mn 12 -0.002721 0.316672 0.611869 x + x Mn 13 0.611865 0.316671 -0.002722 x + x Mn 14 -0.002721 0.611868 0.316670 x + x Mn 15 0.407384 0.407383 0.753318 x + x Mn 16 0.272955 0.691847 0.691846 x + x Mn 17 0.316671 0.611869 -0.002721 x + x Mn 18 0.753314 0.407382 0.407382 x + x Mn 19 0.802134 -0.000058 0.620637 x + x Mn 20 0.620637 -0.000057 0.802136 x + x Mn 21 0.419620 0.202120 0.419621 x + x Mn 22 0.188095 0.832862 0.188098 x + x Mn 23 0.187973 0.188071 0.832860 x + x Mn 24 -0.000057 0.802136 0.620633 x + x Mn 25 0.620636 0.802135 -0.000059 x + x Mn 26 -0.000057 0.620634 0.802137 x + x Mn 27 0.418892 0.419627 0.202125 x + x Mn 28 0.832855 0.188097 0.188095 x + x Mn 29 0.802136 0.620635 -0.000056 x + x Mn 30 0.202124 0.419627 0.419628 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74278345E+004 1.16035770E+001 12752.29 <-- SCF + 1 -8.74308900E+004 1.16014933E+001 1.01849064E-001 12889.43 <-- SCF + 2 -8.74308947E+004 1.16012798E+001 1.57077543E-004 13041.86 <-- SCF + 3 -8.74308947E+004 1.16012881E+001 4.21951866E-007 13222.05 <-- SCF + 4 -8.74308947E+004 1.16012889E+001 5.47488786E-008 13403.17 <-- SCF + 5 -8.74308947E+004 1.16012895E+001 5.81365510E-008 13586.80 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 7.02081 hbar/2 +Integrated |Spin Density| = 16.8921 hbar/2 + +Final energy, E = -87430.15371771 eV +Final free energy (E-TS) = -87430.89471881 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87430.52421826 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.11587 -0.07687 -0.09897 * + * Mn 2 0.18652 0.17490 0.17564 * + * Mn 3 -0.12008 -0.06831 0.13270 * + * Mn 4 0.11053 -0.09743 -0.09448 * + * Mn 5 0.55723 0.55303 0.55635 * + * Mn 6 -0.08797 0.09281 -0.09746 * + * Mn 7 0.48267 -0.26043 0.10580 * + * Mn 8 0.10858 -0.25167 0.47549 * + * Mn 9 -0.53602 -0.29573 -0.53499 * + * Mn 10 0.37366 -0.24688 0.37124 * + * Mn 11 0.36340 0.36963 -0.27206 * + * Mn 12 -0.24446 0.47785 0.11087 * + * Mn 13 0.11532 0.47229 -0.25607 * + * Mn 14 -0.25410 0.10806 0.48069 * + * Mn 15 -0.53953 -0.53862 -0.29512 * + * Mn 16 -0.24346 0.36924 0.37290 * + * Mn 17 0.48211 0.10757 -0.24854 * + * Mn 18 -0.29112 -0.54927 -0.54698 * + * Mn 19 -0.26872 0.48161 0.08291 * + * Mn 20 0.08878 0.48423 -0.27222 * + * Mn 21 -0.09431 -0.47993 -0.09967 * + * Mn 22 -0.14514 0.02101 -0.16001 * + * Mn 23 -0.16173 -0.15197 0.03130 * + * Mn 24 0.47277 -0.28021 0.09797 * + * Mn 25 0.08300 -0.27530 0.48431 * + * Mn 26 0.47783 0.09526 -0.27841 * + * Mn 27 -0.10714 -0.07027 -0.44365 * + * Mn 28 0.03587 -0.17093 -0.16402 * + * Mn 29 -0.27193 0.09317 0.47711 * + * Mn 30 -0.45669 -0.08682 -0.09266 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.618205 | -87430.878602 | <-- min LBFGS + | trial step | 1.000000 | 0.603227 | -87430.894723 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: improving iteration 1 with line minimization (lambda= 41.272036) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.133488 0.133739 0.133952 x + x Mn 2 -0.116029 -0.116264 -0.116235 x + x Mn 3 0.012598 0.013037 0.376725 x + x Mn 4 0.376701 0.013143 0.013131 x + x Mn 5 0.596639 0.596687 0.596645 x + x Mn 6 0.012976 0.376768 0.013062 x + x Mn 7 0.315374 0.002243 0.613706 x + x Mn 8 0.613713 0.002195 0.315471 x + x Mn 9 0.400290 0.744222 0.400281 x + x Mn 10 0.692944 0.279338 0.692966 x + x Mn 11 0.692704 0.692658 0.279247 x + x Mn 12 0.002257 0.315557 0.613819 x + x Mn 13 0.613653 0.315488 0.002226 x + x Mn 14 0.002265 0.613764 0.315449 x + x Mn 15 0.400281 0.400273 0.744165 x + x Mn 16 0.279330 0.693001 0.692961 x + x Mn 17 0.315491 0.613815 0.002262 x + x Mn 18 0.743995 0.400231 0.400211 x + x Mn 19 0.806976 -0.001679 0.622486 x + x Mn 20 0.622480 -0.001655 0.807058 x + x Mn 21 0.414669 0.200414 0.414724 x + x Mn 22 0.186864 0.830235 0.186987 x + x Mn 23 0.186881 0.186893 0.830144 x + x Mn 24 -0.001630 0.807055 0.622314 x + x Mn 25 0.622449 0.807017 -0.001725 x + x Mn 26 -0.001629 0.622390 0.807092 x + x Mn 27 0.414526 0.414961 0.200597 x + x Mn 28 0.829969 0.186937 0.186871 x + x Mn 29 0.807055 0.622430 -0.001599 x + x Mn 30 0.200571 0.414957 0.415004 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.46055777E+004 1.24200265E+001 13604.49 <-- SCF + 1 -8.74218403E+004 1.17801000E+001 9.38754218E+001 13791.86 <-- SCF + 2 -8.74311979E+004 1.15973118E+001 3.11918089E-001 13977.35 <-- SCF + 3 -8.74312299E+004 1.15911060E+001 1.06605403E-003 14159.41 <-- SCF + 4 -8.74312313E+004 1.15921087E+001 4.89480969E-005 14340.16 <-- SCF + 5 -8.74312317E+004 1.15926911E+001 1.16438909E-005 14521.17 <-- SCF + 6 -8.74312318E+004 1.15929553E+001 3.36748295E-006 14703.42 <-- SCF + 7 -8.74312318E+004 1.15931361E+001 1.55867787E-006 14885.98 <-- SCF + 8 -8.74312319E+004 1.15932399E+001 7.43044890E-007 15067.67 <-- SCF + 9 -8.74312319E+004 1.15933032E+001 4.02746943E-007 15249.54 <-- SCF + 10 -8.74312321E+004 1.15934419E+001 8.72455132E-006 15431.67 <-- SCF + 11 -8.74312322E+004 1.15935373E+001 3.54348187E-006 15613.52 <-- SCF + 12 -8.74312323E+004 1.15935664E+001 1.09551998E-006 15795.14 <-- SCF + 13 -8.74312323E+004 1.15935885E+001 5.30095049E-007 15976.75 <-- SCF + 14 -8.74312323E+004 1.15936051E+001 2.83646312E-007 16157.36 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.73822 hbar/2 +Integrated |Spin Density| = 17.3003 hbar/2 + +Final energy, E = -87430.48225072 eV +Final free energy (E-TS) = -87431.23229150 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87430.85727111 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.04067 -0.04976 -0.03730 * + * Mn 2 0.20531 0.20878 0.21066 * + * Mn 3 -0.09938 -0.08511 -0.08437 * + * Mn 4 -0.09075 -0.09484 -0.09452 * + * Mn 5 -0.08997 -0.09026 -0.09498 * + * Mn 6 -0.09657 -0.08959 -0.09346 * + * Mn 7 0.27451 -0.01216 0.00012 * + * Mn 8 -0.00425 -0.01458 0.27629 * + * Mn 9 -0.20189 0.13837 -0.20597 * + * Mn 10 -0.06758 -0.14273 -0.06889 * + * Mn 11 -0.06095 -0.06326 -0.11795 * + * Mn 12 -0.02154 0.27471 -0.00913 * + * Mn 13 -0.00743 0.27276 -0.01962 * + * Mn 14 -0.01730 -0.00554 0.27000 * + * Mn 15 -0.21020 -0.21158 0.14430 * + * Mn 16 -0.13326 -0.06666 -0.06638 * + * Mn 17 0.27583 -0.00818 -0.01693 * + * Mn 18 0.14554 -0.20667 -0.21160 * + * Mn 19 0.06355 -0.31755 0.06482 * + * Mn 20 0.06274 -0.32175 0.06651 * + * Mn 21 0.14371 -0.14987 0.14156 * + * Mn 22 0.12694 0.24280 0.12728 * + * Mn 23 0.13939 0.13399 0.23881 * + * Mn 24 -0.31208 0.06579 0.05033 * + * Mn 25 0.05993 0.07164 -0.32009 * + * Mn 26 -0.31729 0.05135 0.06792 * + * Mn 27 0.12813 0.14232 -0.17116 * + * Mn 28 0.24072 0.13881 0.13565 * + * Mn 29 0.06796 0.05321 -0.31745 * + * Mn 30 -0.16317 0.13558 0.13554 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.618205 | -87430.878602 | <-- min LBFGS + | trial step | 1.000000 | 0.603227 | -87430.894723 | <-- min LBFGS + | line step | 41.272036 | 0.021334 | -87431.232296 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 1 with enthalpy= -8.74312323E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 1.178978E-002 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 3.607180E-001 | 5.000000E-002 | eV/A | No | <-- LBFGS + | |dR|max | 7.247732E-002 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 2 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.106872 | -87431.232296 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 2 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.133407 0.133646 0.133865 x + x Mn 2 -0.115817 -0.116049 -0.116020 x + x Mn 3 0.012586 0.013004 0.376620 x + x Mn 4 0.376593 0.013110 0.013098 x + x Mn 5 0.596998 0.597048 0.597005 x + x Mn 6 0.012937 0.376663 0.013025 x + x Mn 7 0.315317 0.002511 0.613840 x + x Mn 8 0.613846 0.002460 0.315416 x + x Mn 9 0.399976 0.743752 0.399968 x + x Mn 10 0.692946 0.279578 0.692969 x + x Mn 11 0.692702 0.692655 0.279486 x + x Mn 12 0.002524 0.315504 0.613956 x + x Mn 13 0.613783 0.315433 0.002492 x + x Mn 14 0.002532 0.613898 0.315392 x + x Mn 15 0.399967 0.399960 0.743689 x + x Mn 16 0.279570 0.693007 0.692965 x + x Mn 17 0.315436 0.613952 0.002529 x + x Mn 18 0.743513 0.399915 0.399896 x + x Mn 19 0.807126 -0.001720 0.622510 x + x Mn 20 0.622503 -0.001694 0.807210 x + x Mn 21 0.414458 0.200403 0.414516 x + x Mn 22 0.186891 0.830178 0.187019 x + x Mn 23 0.186914 0.186924 0.830088 x + x Mn 24 -0.001672 0.807206 0.622332 x + x Mn 25 0.622473 0.807167 -0.001767 x + x Mn 26 -0.001670 0.622411 0.807244 x + x Mn 27 0.414336 0.414755 0.200591 x + x Mn 28 0.829906 0.186969 0.186901 x + x Mn 29 0.807206 0.622453 -0.001638 x + x Mn 30 0.200563 0.414755 0.414803 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74226892E+004 1.15925810E+001 16175.14 <-- SCF + 1 -8.74312237E+004 1.15936664E+001 2.84483150E-001 16301.92 <-- SCF + 2 -8.74312368E+004 1.15931404E+001 4.37130705E-004 16455.01 <-- SCF + 3 -8.74312368E+004 1.15931102E+001 7.91297258E-007 16635.52 <-- SCF + 4 -8.74312368E+004 1.15931191E+001 1.61092838E-008 16817.19 <-- SCF + 5 -8.74312368E+004 1.15931412E+001 1.33378105E-007 17000.75 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.71835 hbar/2 +Integrated |Spin Density| = 17.3300 hbar/2 + +Final energy, E = -87430.48638627 eV +Final free energy (E-TS) = -87431.23682359 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87430.86160493 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.03444 -0.04533 -0.03159 * + * Mn 2 0.19123 0.19511 0.19680 * + * Mn 3 -0.09838 -0.08571 -0.09323 * + * Mn 4 -0.09893 -0.09436 -0.09425 * + * Mn 5 -0.10875 -0.10893 -0.11376 * + * Mn 6 -0.09631 -0.09712 -0.09300 * + * Mn 7 0.25407 0.00614 0.00294 * + * Mn 8 -0.00174 0.00267 0.25621 * + * Mn 9 -0.19372 0.15901 -0.19769 * + * Mn 10 -0.08136 -0.13788 -0.08283 * + * Mn 11 -0.07529 -0.07750 -0.11226 * + * Mn 12 -0.00419 0.25429 -0.00645 * + * Mn 13 -0.00475 0.25286 -0.00184 * + * Mn 14 0.00039 -0.00288 0.24880 * + * Mn 15 -0.20144 -0.20304 0.16538 * + * Mn 16 -0.12868 -0.08057 -0.08069 * + * Mn 17 0.25520 -0.00537 0.00039 * + * Mn 18 0.16636 -0.19831 -0.20295 * + * Mn 19 0.07918 -0.34508 0.05554 * + * Mn 20 0.05356 -0.34901 0.08234 * + * Mn 21 0.15706 -0.13838 0.15546 * + * Mn 22 0.13653 0.24686 0.13750 * + * Mn 23 0.15030 0.14429 0.24245 * + * Mn 24 -0.33956 0.08180 0.04027 * + * Mn 25 0.05094 0.08766 -0.34771 * + * Mn 26 -0.34462 0.04142 0.08410 * + * Mn 27 0.14202 0.15546 -0.16074 * + * Mn 28 0.24452 0.14943 0.14631 * + * Mn 29 0.08384 0.04374 -0.34494 * + * Mn 30 -0.15304 0.14872 0.14945 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.106872 | -87431.232296 | <-- min LBFGS + | trial step | 1.000000 | 0.085279 | -87431.236828 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: improving iteration 2 with line minimization (lambda= 4.949287) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.133088 0.133278 0.133519 x + x Mn 2 -0.114980 -0.115198 -0.115172 x + x Mn 3 0.012540 0.012871 0.376201 x + x Mn 4 0.376166 0.012981 0.012966 x + x Mn 5 0.598416 0.598474 0.598428 x + x Mn 6 0.012782 0.376247 0.012882 x + x Mn 7 0.315092 0.003569 0.614367 x + x Mn 8 0.614375 0.003508 0.315201 x + x Mn 9 0.398738 0.741893 0.398733 x + x Mn 10 0.692950 0.280525 0.692977 x + x Mn 11 0.692692 0.692640 0.280429 x + x Mn 12 0.003577 0.315292 0.614494 x + x Mn 13 0.614294 0.315213 0.003539 x + x Mn 14 0.003585 0.614427 0.315170 x + x Mn 15 0.398728 0.398720 0.741810 x + x Mn 16 0.280519 0.693030 0.692982 x + x Mn 17 0.315219 0.614495 0.003585 x + x Mn 18 0.741608 0.398669 0.398651 x + x Mn 19 0.807719 -0.001882 0.622603 x + x Mn 20 0.622595 -0.001851 0.807810 x + x Mn 21 0.413627 0.200360 0.413696 x + x Mn 22 0.186999 0.829956 0.187146 x + x Mn 23 0.187047 0.187048 0.829867 x + x Mn 24 -0.001836 0.807804 0.622404 x + x Mn 25 0.622565 0.807760 -0.001933 x + x Mn 26 -0.001831 0.622492 0.807844 x + x Mn 27 0.413585 0.413942 0.200565 x + x Mn 28 0.829658 0.187094 0.187017 x + x Mn 29 0.807801 0.622541 -0.001792 x + x Mn 30 0.200533 0.413954 0.414010 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.72922905E+004 1.15950085E+001 17018.45 <-- SCF + 1 -8.74310332E+004 1.15985915E+001 4.62475838E+000 17146.63 <-- SCF + 2 -8.74312441E+004 1.15919811E+001 7.02984097E-003 17300.26 <-- SCF + 3 -8.74312446E+004 1.15910999E+001 1.40107463E-005 17482.73 <-- SCF + 4 -8.74312446E+004 1.15911512E+001 4.48803697E-007 17663.53 <-- SCF + 5 -8.74312446E+004 1.15911785E+001 2.12442907E-007 17845.62 <-- SCF + 6 -8.74312446E+004 1.15912425E+001 1.35406419E-006 18029.89 <-- SCF + 7 -8.74312446E+004 1.15912622E+001 2.44088132E-007 18210.74 <-- SCF + 8 -8.74312446E+004 1.15912765E+001 1.80811294E-007 18390.80 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.62900 hbar/2 +Integrated |Spin Density| = 17.3136 hbar/2 + +Final energy, E = -87430.49331458 eV +Final free energy (E-TS) = -87431.24463316 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87430.86897387 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.00784 -0.02528 -0.00739 * + * Mn 2 0.13240 0.13675 0.13938 * + * Mn 3 -0.09598 -0.08913 -0.13079 * + * Mn 4 -0.13411 -0.09388 -0.09582 * + * Mn 5 -0.18106 -0.18214 -0.18609 * + * Mn 6 -0.09743 -0.12883 -0.09283 * + * Mn 7 0.16313 0.08586 0.02063 * + * Mn 8 0.01541 0.07946 0.16709 * + * Mn 9 -0.16629 0.24436 -0.17032 * + * Mn 10 -0.13591 -0.11964 -0.13682 * + * Mn 11 -0.12788 -0.13148 -0.08953 * + * Mn 12 0.07158 0.16513 0.01013 * + * Mn 13 0.01136 0.16539 0.07566 * + * Mn 14 0.07912 0.01579 0.15812 * + * Mn 15 -0.17320 -0.17604 0.25135 * + * Mn 16 -0.11088 -0.13429 -0.13439 * + * Mn 17 0.16631 0.01261 0.07704 * + * Mn 18 0.25211 -0.17022 -0.17512 * + * Mn 19 0.14568 -0.46032 0.01301 * + * Mn 20 0.01020 -0.46357 0.14953 * + * Mn 21 0.21184 -0.09176 0.21155 * + * Mn 22 0.17699 0.26678 0.18072 * + * Mn 23 0.19431 0.18614 0.25863 * + * Mn 24 -0.45286 0.14994 -0.00410 * + * Mn 25 0.01077 0.15504 -0.46213 * + * Mn 26 -0.45831 -0.00321 0.15356 * + * Mn 27 0.20023 0.20867 -0.11997 * + * Mn 28 0.26078 0.19462 0.19006 * + * Mn 29 0.15170 0.00067 -0.45788 * + * Mn 30 -0.11217 0.20257 0.20673 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.106872 | -87431.232296 | <-- min LBFGS + | trial step | 1.000000 | 0.085279 | -87431.236828 | <-- min LBFGS + | line step | 4.949287 | -0.002554 | -87431.244637 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 2 with enthalpy= -8.74312446E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 4.113887E-004 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 4.875582E-001 | 5.000000E-002 | eV/A | No | <-- LBFGS + | |dR|max | 1.488715E-002 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 3 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.325526 | -87431.244637 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 3 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.132984 0.133181 0.133411 x + x Mn 2 -0.114521 -0.114741 -0.114717 x + x Mn 3 0.012359 0.012670 0.375982 x + x Mn 4 0.375942 0.012778 0.012763 x + x Mn 5 0.598326 0.598385 0.598343 x + x Mn 6 0.012580 0.376023 0.012678 x + x Mn 7 0.315083 0.003917 0.614670 x + x Mn 8 0.614677 0.003853 0.315186 x + x Mn 9 0.398588 0.741338 0.398586 x + x Mn 10 0.692733 0.280450 0.692763 x + x Mn 11 0.692506 0.692455 0.280365 x + x Mn 12 0.003915 0.315266 0.614788 x + x Mn 13 0.614587 0.315190 0.003877 x + x Mn 14 0.003922 0.614720 0.315151 x + x Mn 15 0.398578 0.398572 0.741239 x + x Mn 16 0.280447 0.692827 0.692778 x + x Mn 17 0.315197 0.614795 0.003926 x + x Mn 18 0.741039 0.398519 0.398506 x + x Mn 19 0.807485 -0.001764 0.622350 x + x Mn 20 0.622341 -0.001732 0.807571 x + x Mn 21 0.413569 0.200664 0.413641 x + x Mn 22 0.187388 0.830206 0.187536 x + x Mn 23 0.187440 0.187446 0.830137 x + x Mn 24 -0.001731 0.807562 0.622157 x + x Mn 25 0.622317 0.807519 -0.001812 x + x Mn 26 -0.001722 0.622243 0.807598 x + x Mn 27 0.413512 0.413851 0.200856 x + x Mn 28 0.829927 0.187490 0.187416 x + x Mn 29 0.807557 0.622292 -0.001681 x + x Mn 30 0.200825 0.413879 0.413935 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74148087E+004 1.15847045E+001 18408.62 <-- SCF + 1 -8.74312416E+004 1.15907566E+001 5.47765362E-001 18536.40 <-- SCF + 2 -8.74312651E+004 1.15905828E+001 7.82184286E-004 18681.47 <-- SCF + 3 -8.74312652E+004 1.15905236E+001 2.04965774E-006 18863.05 <-- SCF + 4 -8.74312652E+004 1.15905422E+001 3.97671415E-007 19044.76 <-- SCF + 5 -8.74312652E+004 1.15905566E+001 3.27462492E-007 19226.22 <-- SCF + 6 -8.74312652E+004 1.15905562E+001 2.74255864E-007 19410.36 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.64247 hbar/2 +Integrated |Spin Density| = 17.3076 hbar/2 + +Final energy, E = -87430.51463306 eV +Final free energy (E-TS) = -87431.26519866 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87430.88991586 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 0.00633 -0.00976 0.00563 * + * Mn 2 0.06059 0.06353 0.06651 * + * Mn 3 -0.09705 -0.09017 -0.13452 * + * Mn 4 -0.13708 -0.09329 -0.09733 * + * Mn 5 -0.14395 -0.14675 -0.14715 * + * Mn 6 -0.09659 -0.13145 -0.09325 * + * Mn 7 0.13933 0.09090 0.02211 * + * Mn 8 0.01859 0.08441 0.14428 * + * Mn 9 -0.16974 0.25621 -0.17312 * + * Mn 10 -0.12692 -0.10895 -0.12642 * + * Mn 11 -0.11763 -0.12188 -0.08237 * + * Mn 12 0.07751 0.14171 0.01327 * + * Mn 13 0.01534 0.14524 0.08140 * + * Mn 14 0.08470 0.01958 0.13701 * + * Mn 15 -0.17622 -0.17946 0.26315 * + * Mn 16 -0.10182 -0.12529 -0.12357 * + * Mn 17 0.14625 0.01702 0.08235 * + * Mn 18 0.26310 -0.17356 -0.17761 * + * Mn 19 0.12680 -0.40548 -0.00016 * + * Mn 20 -0.00288 -0.40650 0.13069 * + * Mn 21 0.21939 -0.09925 0.22128 * + * Mn 22 0.16174 0.24848 0.16539 * + * Mn 23 0.17739 0.16983 0.23780 * + * Mn 24 -0.39836 0.13080 -0.01431 * + * Mn 25 0.00111 0.13604 -0.40458 * + * Mn 26 -0.40170 -0.01359 0.13462 * + * Mn 27 0.21377 0.22035 -0.12294 * + * Mn 28 0.24199 0.17786 0.17297 * + * Mn 29 0.13343 -0.00844 -0.40042 * + * Mn 30 -0.11743 0.21186 0.21929 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.325526 | -87431.244637 | <-- min LBFGS + | trial step | 1.000000 | 0.296291 | -87431.265203 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: improving iteration 3 with line minimization (lambda= 11.134714) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.131935 0.132194 0.132309 x + x Mn 2 -0.109868 -0.110111 -0.110109 x + x Mn 3 0.010526 0.010630 0.373759 x + x Mn 4 0.373663 0.010723 0.010708 x + x Mn 5 0.597413 0.597485 0.597485 x + x Mn 6 0.010536 0.373747 0.010610 x + x Mn 7 0.314998 0.007440 0.617741 x + x Mn 8 0.617738 0.007344 0.315032 x + x Mn 9 0.397064 0.735711 0.397105 x + x Mn 10 0.690538 0.279685 0.690584 x + x Mn 11 0.690612 0.690582 0.279721 x + x Mn 12 0.007344 0.314995 0.617771 x + x Mn 13 0.617554 0.314951 0.007303 x + x Mn 14 0.007340 0.617691 0.314959 x + x Mn 15 0.397058 0.397069 0.735457 x + x Mn 16 0.279719 0.690768 0.690710 x + x Mn 17 0.314982 0.617841 0.007381 x + x Mn 18 0.735270 0.397006 0.397043 x + x Mn 19 0.805117 -0.000573 0.619783 x + x Mn 20 0.619763 -0.000527 0.805148 x + x Mn 21 0.412982 0.203747 0.413082 x + x Mn 22 0.191329 0.832744 0.191486 x + x Mn 23 0.191421 0.191477 0.832874 x + x Mn 24 -0.000665 0.805107 0.619656 x + x Mn 25 0.619808 0.805084 -0.000585 x + x Mn 26 -0.000619 0.619723 0.805104 x + x Mn 27 0.412774 0.412926 0.203808 x + x Mn 28 0.832656 0.191504 0.191457 x + x Mn 29 0.805080 0.619773 -0.000553 x + x Mn 30 0.203779 0.413116 0.413171 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.58742095E+004 1.17428055E+001 19428.12 <-- SCF + 1 -8.74298833E+004 1.16199670E+001 5.18557955E+001 19593.25 <-- SCF + 2 -8.74313390E+004 1.15877333E+001 4.85209088E-002 19755.47 <-- SCF + 3 -8.74313433E+004 1.15835897E+001 1.43557511E-004 19936.57 <-- SCF + 4 -8.74313440E+004 1.15836968E+001 2.26597933E-005 20118.76 <-- SCF + 5 -8.74313444E+004 1.15837697E+001 1.43425839E-005 20301.57 <-- SCF + 6 -8.74313448E+004 1.15838362E+001 1.21870574E-005 20499.75 <-- SCF + 7 -8.74313450E+004 1.15838871E+001 9.83290016E-006 20700.03 <-- SCF + 8 -8.74313453E+004 1.15839287E+001 7.79754340E-006 20897.22 <-- SCF + 9 -8.74313455E+004 1.15839635E+001 6.98086974E-006 21093.76 <-- SCF + 10 -8.74313457E+004 1.15839411E+001 5.77207290E-006 21291.09 <-- SCF + 11 -8.74313458E+004 1.15839267E+001 4.42877271E-006 21487.71 <-- SCF + 12 -8.74313459E+004 1.15839352E+001 4.81479660E-006 21686.18 <-- SCF + 13 -8.74313460E+004 1.15839505E+001 3.31403048E-006 21882.40 <-- SCF + 14 -8.74313461E+004 1.15839659E+001 2.73991838E-006 22079.59 <-- SCF + 15 -8.74313462E+004 1.15839809E+001 2.65814278E-006 22278.80 <-- SCF + 16 -8.74313463E+004 1.15839955E+001 2.23091492E-006 22476.13 <-- SCF + 17 -8.74313463E+004 1.15840094E+001 1.93283728E-006 22673.69 <-- SCF + 18 -8.74313464E+004 1.15840232E+001 1.74797216E-006 22872.45 <-- SCF + 19 -8.74313464E+004 1.15840361E+001 1.51727963E-006 23074.07 <-- SCF + 20 -8.74313465E+004 1.15840484E+001 1.35772368E-006 23272.97 <-- SCF + 21 -8.74313465E+004 1.15840603E+001 1.22357878E-006 23469.24 <-- SCF + 22 -8.74313465E+004 1.15840719E+001 1.10680617E-006 23665.40 <-- SCF + 23 -8.74313466E+004 1.15840830E+001 9.85391544E-007 23861.46 <-- SCF + 24 -8.74313466E+004 1.15840936E+001 8.84462581E-007 24057.66 <-- SCF + 25 -8.74313466E+004 1.15841038E+001 8.04535290E-007 24255.24 <-- SCF + 26 -8.74313466E+004 1.15841134E+001 7.26683995E-007 24452.16 <-- SCF + 27 -8.74313467E+004 1.15841227E+001 6.63021079E-007 24650.16 <-- SCF + 28 -8.74313467E+004 1.15841315E+001 5.91585862E-007 24848.85 <-- SCF + 29 -8.74313467E+004 1.15841400E+001 5.42352211E-007 25044.78 <-- SCF + 30 -8.74313467E+004 1.15841481E+001 4.91926503E-007 25246.06 <-- SCF + 31 -8.74313467E+004 1.15841559E+001 4.54406783E-007 25444.85 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.65131 hbar/2 +Integrated |Spin Density| = 16.8103 hbar/2 + +Final energy, E = -87430.60617765 eV +Final free energy (E-TS) = -87431.34672086 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87430.97644926 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 0.21330 0.20943 0.20394 * + * Mn 2 -0.72643 -0.73511 -0.73137 * + * Mn 3 -0.09571 -0.09823 -0.16635 * + * Mn 4 -0.16761 -0.09555 -0.10195 * + * Mn 5 0.26365 0.25635 0.26304 * + * Mn 6 -0.09650 -0.16499 -0.09653 * + * Mn 7 -0.07399 0.14581 0.04622 * + * Mn 8 0.05279 0.14030 -0.07151 * + * Mn 9 -0.03906 0.23725 -0.03738 * + * Mn 10 -0.01417 0.01119 -0.01112 * + * Mn 11 -0.01636 -0.01675 -0.00360 * + * Mn 12 0.14375 -0.08016 0.05582 * + * Mn 13 0.05727 -0.07019 0.14798 * + * Mn 14 0.14627 0.05542 -0.08284 * + * Mn 15 -0.02030 -0.02607 0.21781 * + * Mn 16 -0.00177 -0.01422 -0.01488 * + * Mn 17 -0.07827 0.05813 0.14229 * + * Mn 18 0.21818 -0.02591 -0.02341 * + * Mn 19 -0.05237 0.12693 -0.11274 * + * Mn 20 -0.11527 0.13811 -0.05378 * + * Mn 21 0.09555 0.03023 0.10132 * + * Mn 22 0.01270 0.04409 0.01845 * + * Mn 23 0.01191 0.00919 0.04856 * + * Mn 24 0.12522 -0.05429 -0.11005 * + * Mn 25 -0.10537 -0.05600 0.13400 * + * Mn 26 0.12623 -0.11254 -0.05820 * + * Mn 27 0.09788 0.09654 0.06069 * + * Mn 28 0.05075 0.01345 0.01019 * + * Mn 29 -0.05632 -0.11056 0.12909 * + * Mn 30 0.04406 0.08813 0.09629 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.325526 | -87431.244637 | <-- min LBFGS + | trial step | 1.000000 | 0.296291 | -87431.265203 | <-- min LBFGS + | line step | 11.134714 | -0.089158 | -87431.346725 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 3 with enthalpy= -8.74313467E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 3.402923E-003 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 1.266087E+000 | 5.000000E-002 | eV/A | No | <-- LBFGS + | |dR|max | 4.086004E-002 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 4 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.102260 | -87431.346725 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 4 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.132342 0.132607 0.132739 x + x Mn 2 -0.111397 -0.111640 -0.111633 x + x Mn 3 0.010887 0.011068 0.374353 x + x Mn 4 0.374272 0.011161 0.011148 x + x Mn 5 0.597156 0.597223 0.597215 x + x Mn 6 0.010983 0.374352 0.011058 x + x Mn 7 0.315130 0.006296 0.616907 x + x Mn 8 0.616906 0.006211 0.315175 x + x Mn 9 0.397883 0.737585 0.397914 x + x Mn 10 0.690999 0.279486 0.691040 x + x Mn 11 0.691011 0.690979 0.279496 x + x Mn 12 0.006222 0.315162 0.616951 x + x Mn 13 0.616749 0.315115 0.006186 x + x Mn 14 0.006220 0.616877 0.315113 x + x Mn 15 0.397875 0.397884 0.737376 x + x Mn 16 0.279511 0.691190 0.691137 x + x Mn 17 0.315139 0.617005 0.006254 x + x Mn 18 0.737195 0.397825 0.397851 x + x Mn 19 0.805397 -0.000790 0.620301 x + x Mn 20 0.620286 -0.000749 0.805438 x + x Mn 21 0.413439 0.203143 0.413528 x + x Mn 22 0.190468 0.832297 0.190615 x + x Mn 23 0.190541 0.190591 0.832383 x + x Mn 24 -0.000854 0.805404 0.620167 x + x Mn 25 0.620315 0.805381 -0.000807 x + x Mn 26 -0.000818 0.620234 0.805407 x + x Mn 27 0.413237 0.413451 0.203225 x + x Mn 28 0.832177 0.190621 0.190572 x + x Mn 29 0.805383 0.620283 -0.000760 x + x Mn 30 0.203196 0.413600 0.413651 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.73196451E+004 1.16088611E+001 25464.06 <-- SCF + 1 -8.74311912E+004 1.15893065E+001 3.71820305E+000 25610.75 <-- SCF + 2 -8.74313545E+004 1.15874477E+001 5.44304266E-003 25767.31 <-- SCF + 3 -8.74313548E+004 1.15867030E+001 1.07398431E-005 25962.91 <-- SCF + 4 -8.74313548E+004 1.15866913E+001 1.69089114E-007 26161.90 <-- SCF + 5 -8.74313548E+004 1.15866718E+001 1.22443756E-007 26362.69 <-- SCF + 6 -8.74313548E+004 1.15866541E+001 1.11184787E-007 26562.23 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.65547 hbar/2 +Integrated |Spin Density| = 16.7014 hbar/2 + +Final energy, E = -87430.61363179 eV +Final free energy (E-TS) = -87431.35478581 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87430.98420880 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 0.12151 0.11779 0.11561 * + * Mn 2 -0.48089 -0.48685 -0.48374 * + * Mn 3 -0.10049 -0.09802 -0.15481 * + * Mn 4 -0.15807 -0.09961 -0.10435 * + * Mn 5 0.19154 0.18479 0.18870 * + * Mn 6 -0.09963 -0.15637 -0.09880 * + * Mn 7 0.01279 0.10190 0.03098 * + * Mn 8 0.03522 0.09724 0.01414 * + * Mn 9 -0.12936 0.25277 -0.12867 * + * Mn 10 -0.01482 -0.02656 -0.01326 * + * Mn 11 -0.01615 -0.01658 -0.03380 * + * Mn 12 0.09824 0.00729 0.03654 * + * Mn 13 0.03784 0.01349 0.10214 * + * Mn 14 0.10066 0.03665 0.00363 * + * Mn 15 -0.11898 -0.12353 0.24232 * + * Mn 16 -0.03466 -0.01448 -0.01568 * + * Mn 17 0.00818 0.03821 0.09809 * + * Mn 18 0.24247 -0.12303 -0.12216 * + * Mn 19 -0.04472 0.05900 -0.06936 * + * Mn 20 -0.07134 0.06657 -0.04566 * + * Mn 21 0.16275 -0.07037 0.16595 * + * Mn 22 0.02760 0.09261 0.03193 * + * Mn 23 0.02885 0.02563 0.09697 * + * Mn 24 0.05849 -0.04635 -0.06880 * + * Mn 25 -0.06481 -0.04698 0.06295 * + * Mn 26 0.05831 -0.07078 -0.04900 * + * Mn 27 0.16276 0.16657 -0.05332 * + * Mn 28 0.09841 0.02908 0.02660 * + * Mn 29 -0.04782 -0.06974 0.06034 * + * Mn 30 -0.06388 0.15968 0.16450 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.102260 | -87431.346725 | <-- min LBFGS + | trial step | 1.000000 | -0.014363 | -87431.354790 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 4 with enthalpy= -8.74313548E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 2.688316E-004 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 8.380260E-001 | 5.000000E-002 | eV/A | No | <-- LBFGS + | |dR|max | 1.180414E-002 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 5 ... +================================================================================ + +Writing analysis data to Mn.castep_bin + +Writing model to Mn.check + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.110128 | -87431.354790 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 5 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.132333 0.132592 0.132726 x + x Mn 2 -0.111417 -0.111656 -0.111651 x + x Mn 3 0.010785 0.010947 0.374198 x + x Mn 4 0.374113 0.011039 0.011027 x + x Mn 5 0.597448 0.597519 0.597510 x + x Mn 6 0.010859 0.374196 0.010935 x + x Mn 7 0.315128 0.006538 0.617076 x + x Mn 8 0.617073 0.006452 0.315173 x + x Mn 9 0.397692 0.737131 0.397724 x + x Mn 10 0.690948 0.279611 0.690989 x + x Mn 11 0.690961 0.690929 0.279622 x + x Mn 12 0.006462 0.315159 0.617117 x + x Mn 13 0.616913 0.315113 0.006426 x + x Mn 14 0.006458 0.617041 0.315111 x + x Mn 15 0.397683 0.397693 0.736920 x + x Mn 16 0.279636 0.691142 0.691088 x + x Mn 17 0.315137 0.617174 0.006494 x + x Mn 18 0.736734 0.397632 0.397659 x + x Mn 19 0.805438 -0.000819 0.620269 x + x Mn 20 0.620255 -0.000778 0.805480 x + x Mn 21 0.413322 0.203270 0.413413 x + x Mn 22 0.190591 0.832327 0.190740 x + x Mn 23 0.190668 0.190718 0.832416 x + x Mn 24 -0.000886 0.805444 0.620133 x + x Mn 25 0.620284 0.805422 -0.000836 x + x Mn 26 -0.000851 0.620200 0.805446 x + x Mn 27 0.413134 0.413334 0.203351 x + x Mn 28 0.832206 0.190748 0.190699 x + x Mn 29 0.805422 0.620251 -0.000790 x + x Mn 30 0.203320 0.413486 0.413536 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74272887E+004 1.15857374E+001 26597.11 <-- SCF + 1 -8.74313529E+004 1.15864736E+001 1.35471966E-001 26754.17 <-- SCF + 2 -8.74313587E+004 1.15862038E+001 1.94391298E-004 26916.81 <-- SCF + 3 -8.74313587E+004 1.15861884E+001 3.89565833E-007 27114.65 <-- SCF + 4 -8.74313587E+004 1.15861925E+001 3.18683747E-008 27312.85 <-- SCF + 5 -8.74313587E+004 1.15861977E+001 2.56296622E-008 27510.87 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.65118 hbar/2 +Integrated |Spin Density| = 16.7030 hbar/2 + +Final energy, E = -87430.61725582 eV +Final free energy (E-TS) = -87431.35874941 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87430.98800262 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 0.10913 0.10485 0.10318 * + * Mn 2 -0.47255 -0.47784 -0.47486 * + * Mn 3 -0.09783 -0.09664 -0.15692 * + * Mn 4 -0.15971 -0.09786 -0.10247 * + * Mn 5 0.18030 0.17323 0.17697 * + * Mn 6 -0.09767 -0.15763 -0.09655 * + * Mn 7 -0.00532 0.11393 0.03378 * + * Mn 8 0.03787 0.10912 -0.00408 * + * Mn 9 -0.10914 0.25036 -0.10836 * + * Mn 10 -0.02267 -0.01697 -0.02118 * + * Mn 11 -0.02399 -0.02441 -0.02392 * + * Mn 12 0.10981 -0.01120 0.03945 * + * Mn 13 0.04028 -0.00493 0.11409 * + * Mn 14 0.11228 0.03951 -0.01500 * + * Mn 15 -0.09805 -0.10242 0.23881 * + * Mn 16 -0.02508 -0.02213 -0.02368 * + * Mn 17 -0.01059 0.04098 0.10961 * + * Mn 18 0.23918 -0.10233 -0.10162 * + * Mn 19 -0.03485 0.04793 -0.07348 * + * Mn 20 -0.07536 0.05523 -0.03578 * + * Mn 21 0.15240 -0.05099 0.15535 * + * Mn 22 0.03111 0.08718 0.03598 * + * Mn 23 0.03260 0.02931 0.09200 * + * Mn 24 0.04749 -0.03605 -0.07289 * + * Mn 25 -0.06880 -0.03725 0.05152 * + * Mn 26 0.04720 -0.07480 -0.03891 * + * Mn 27 0.15154 0.15444 -0.03387 * + * Mn 28 0.09281 0.03305 0.03057 * + * Mn 29 -0.03811 -0.07418 0.04916 * + * Mn 30 -0.04428 0.14853 0.15311 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.110128 | -87431.354790 | <-- min LBFGS + | trial step | 1.000000 | 0.091224 | -87431.358753 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: improving iteration 5 with line minimization (lambda= 5.825477) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.132288 0.132522 0.132664 x + x Mn 2 -0.111514 -0.111738 -0.111741 x + x Mn 3 0.010289 0.010365 0.373450 x + x Mn 4 0.373348 0.010450 0.010442 x + x Mn 5 0.598859 0.598944 0.598932 x + x Mn 6 0.010261 0.373445 0.010342 x + x Mn 7 0.315119 0.007705 0.617887 x + x Mn 8 0.617880 0.007616 0.315164 x + x Mn 9 0.396770 0.734939 0.396807 x + x Mn 10 0.690700 0.280214 0.690744 x + x Mn 11 0.690719 0.690685 0.280227 x + x Mn 12 0.007616 0.315146 0.617918 x + x Mn 13 0.617705 0.315102 0.007586 x + x Mn 14 0.007608 0.617833 0.315100 x + x Mn 15 0.396754 0.396771 0.734718 x + x Mn 16 0.280241 0.690909 0.690850 x + x Mn 17 0.315126 0.617985 0.007657 x + x Mn 18 0.734512 0.396701 0.396731 x + x Mn 19 0.805634 -0.000959 0.620115 x + x Mn 20 0.620106 -0.000917 0.805684 x + x Mn 21 0.412759 0.203879 0.412856 x + x Mn 22 0.191183 0.832472 0.191342 x + x Mn 23 0.191280 0.191331 0.832575 x + x Mn 24 -0.001042 0.805635 0.619967 x + x Mn 25 0.620138 0.805623 -0.000973 x + x Mn 26 -0.001005 0.620036 0.805634 x + x Mn 27 0.412637 0.412770 0.203961 x + x Mn 28 0.832345 0.191360 0.191310 x + x Mn 29 0.805612 0.620096 -0.000934 x + x Mn 30 0.203921 0.412935 0.412984 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.73337438E+004 1.15874586E+001 27529.96 <-- SCF + 1 -8.74308449E+004 1.15985723E+001 3.23670445E+000 27661.39 <-- SCF + 2 -8.74313656E+004 1.15857396E+001 1.73545867E-002 27817.50 <-- SCF + 3 -8.74313667E+004 1.15839524E+001 3.86507977E-005 28016.24 <-- SCF + 4 -8.74313668E+004 1.15840134E+001 1.47760802E-006 28211.99 <-- SCF + 5 -8.74313668E+004 1.15840488E+001 1.08855324E-006 28408.89 <-- SCF + 6 -8.74313668E+004 1.15840704E+001 9.77379181E-007 28609.27 <-- SCF + 7 -8.74313668E+004 1.15840831E+001 8.39883732E-007 28807.15 <-- SCF + 8 -8.74313669E+004 1.15840924E+001 8.02908894E-007 29004.30 <-- SCF + 9 -8.74313669E+004 1.15840985E+001 6.88661878E-007 29201.33 <-- SCF + 10 -8.74313669E+004 1.15841376E+001 1.16811343E-006 29398.62 <-- SCF + 11 -8.74313669E+004 1.15841674E+001 7.55345775E-007 29594.07 <-- SCF + 12 -8.74313670E+004 1.15841869E+001 7.31851093E-007 29790.46 <-- SCF + 13 -8.74313670E+004 1.15842042E+001 7.15155267E-007 29985.83 <-- SCF + 14 -8.74313670E+004 1.15842163E+001 5.69763361E-007 30184.04 <-- SCF + 15 -8.74313670E+004 1.15842279E+001 6.25374729E-007 30385.45 <-- SCF + 16 -8.74313670E+004 1.15842366E+001 4.81598495E-007 30586.25 <-- SCF + 17 -8.74313671E+004 1.15842455E+001 5.51359056E-007 30786.50 <-- SCF + 18 -8.74313671E+004 1.15842525E+001 4.09982612E-007 30988.72 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.55135 hbar/2 +Integrated |Spin Density| = 16.6146 hbar/2 + +Final energy, E = -87430.62461148 eV +Final free energy (E-TS) = -87431.36706960 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87430.99584054 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 0.05041 0.04362 0.04448 * + * Mn 2 -0.43006 -0.43298 -0.43055 * + * Mn 3 -0.08828 -0.09091 -0.17453 * + * Mn 4 -0.17766 -0.09293 -0.09714 * + * Mn 5 0.13398 0.12077 0.12390 * + * Mn 6 -0.09171 -0.17052 -0.08690 * + * Mn 7 -0.09790 0.17664 0.04853 * + * Mn 8 0.04972 0.17144 -0.10040 * + * Mn 9 -0.00184 0.22333 -0.00122 * + * Mn 10 -0.05520 0.03007 -0.05749 * + * Mn 11 -0.05618 -0.06062 0.02494 * + * Mn 12 0.16987 -0.10021 0.05542 * + * Mn 13 0.05120 -0.10125 0.17683 * + * Mn 14 0.17275 0.05543 -0.10396 * + * Mn 15 0.01228 0.00814 0.20742 * + * Mn 16 0.02165 -0.05382 -0.05632 * + * Mn 17 -0.10456 0.05614 0.16991 * + * Mn 18 0.21015 0.00643 0.00639 * + * Mn 19 0.01357 -0.00839 -0.09485 * + * Mn 20 -0.09669 -0.00439 0.01102 * + * Mn 21 0.07851 0.07043 0.07428 * + * Mn 22 0.05044 0.07297 0.05842 * + * Mn 23 0.05323 0.05060 0.07797 * + * Mn 24 -0.00614 0.01548 -0.08920 * + * Mn 25 -0.08924 0.00923 -0.00768 * + * Mn 26 -0.00705 -0.09104 0.01179 * + * Mn 27 0.07578 0.06611 0.08687 * + * Mn 28 0.06954 0.05680 0.05369 * + * Mn 29 0.01020 -0.09657 -0.00691 * + * Mn 30 0.07926 0.07005 0.07530 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.110128 | -87431.354790 | <-- min LBFGS + | trial step | 1.000000 | 0.091224 | -87431.358753 | <-- min LBFGS + | line step | 5.825477 | -0.007857 | -87431.367074 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 5 with enthalpy= -8.74313671E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 4.094599E-004 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 7.468613E-001 | 5.000000E-002 | eV/A | No | <-- LBFGS + | |dR|max | 1.646035E-002 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 6 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.189188 | -87431.367074 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 6 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.132565 0.132817 0.132952 x + x Mn 2 -0.112589 -0.112812 -0.112817 x + x Mn 3 0.009989 0.010080 0.373297 x + x Mn 4 0.373189 0.010156 0.010153 x + x Mn 5 0.598824 0.598915 0.598901 x + x Mn 6 0.009982 0.373290 0.010059 x + x Mn 7 0.315329 0.007557 0.617948 x + x Mn 8 0.617937 0.007474 0.315369 x + x Mn 9 0.397197 0.735066 0.397233 x + x Mn 10 0.690598 0.279898 0.690640 x + x Mn 11 0.690618 0.690587 0.279912 x + x Mn 12 0.007469 0.315349 0.617964 x + x Mn 13 0.617767 0.315313 0.007444 x + x Mn 14 0.007456 0.617880 0.315311 x + x Mn 15 0.397175 0.397197 0.734864 x + x Mn 16 0.279925 0.690795 0.690739 x + x Mn 17 0.315333 0.618032 0.007511 x + x Mn 18 0.734661 0.397126 0.397157 x + x Mn 19 0.805381 -0.000992 0.620029 x + x Mn 20 0.620027 -0.000954 0.805433 x + x Mn 21 0.413066 0.204259 0.413159 x + x Mn 22 0.191397 0.832675 0.191545 x + x Mn 23 0.191486 0.191544 0.832778 x + x Mn 24 -0.001077 0.805380 0.619887 x + x Mn 25 0.620055 0.805377 -0.001001 x + x Mn 26 -0.001046 0.619951 0.805375 x + x Mn 27 0.412934 0.413077 0.204331 x + x Mn 28 0.832558 0.191570 0.191526 x + x Mn 29 0.805356 0.620011 -0.000975 x + x Mn 30 0.204288 0.413234 0.413276 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.73960149E+004 1.15856864E+001 31008.24 <-- SCF + 1 -8.74313311E+004 1.15849757E+001 1.17720505E+000 31147.54 <-- SCF + 2 -8.74313793E+004 1.15853460E+001 1.60585928E-003 31329.26 <-- SCF + 3 -8.74313794E+004 1.15852443E+001 3.93759485E-006 31531.04 <-- SCF + 4 -8.74313794E+004 1.15852476E+001 4.84694133E-007 31728.43 <-- SCF + 5 -8.74313794E+004 1.15852483E+001 5.21924295E-007 31924.49 <-- SCF + 6 -8.74313794E+004 1.15852491E+001 4.19930729E-007 32121.08 <-- SCF + 7 -8.74313794E+004 1.15852489E+001 4.08614014E-007 32320.16 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.55220 hbar/2 +Integrated |Spin Density| = 16.5861 hbar/2 + +Final energy, E = -87430.63679309 eV +Final free energy (E-TS) = -87431.37942973 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.00811141 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.04142 -0.04572 -0.04571 * + * Mn 2 -0.28169 -0.28278 -0.28114 * + * Mn 3 -0.08304 -0.08471 -0.15550 * + * Mn 4 -0.15830 -0.08757 -0.09063 * + * Mn 5 0.12610 0.11431 0.11706 * + * Mn 6 -0.08488 -0.15327 -0.08153 * + * Mn 7 -0.06941 0.14331 0.03759 * + * Mn 8 0.03947 0.13926 -0.07195 * + * Mn 9 0.00137 0.17849 0.00231 * + * Mn 10 -0.04062 0.03875 -0.04245 * + * Mn 11 -0.04208 -0.04524 0.03282 * + * Mn 12 0.13732 -0.07362 0.04411 * + * Mn 13 0.04061 -0.07315 0.14396 * + * Mn 14 0.13893 0.04350 -0.07646 * + * Mn 15 0.01344 0.01052 0.16443 * + * Mn 16 0.03124 -0.03918 -0.04191 * + * Mn 17 -0.07646 0.04461 0.13714 * + * Mn 18 0.16715 0.00761 0.00757 * + * Mn 19 -0.00673 0.02460 -0.06610 * + * Mn 20 -0.06714 0.02842 -0.00867 * + * Mn 21 0.04888 0.04658 0.04566 * + * Mn 22 0.03365 0.05827 0.04017 * + * Mn 23 0.03522 0.03319 0.06407 * + * Mn 24 0.02605 -0.00572 -0.06062 * + * Mn 25 -0.06118 -0.01066 0.02532 * + * Mn 26 0.02532 -0.06245 -0.00934 * + * Mn 27 0.04551 0.03962 0.06274 * + * Mn 28 0.05805 0.03732 0.03521 * + * Mn 29 -0.01022 -0.06735 0.02539 * + * Mn 30 0.05487 0.04306 0.04645 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.189188 | -87431.367074 | <-- min LBFGS + | trial step | 1.000000 | 0.129946 | -87431.379434 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: improving iteration 6 with line minimization (lambda= 3.193459) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.133172 0.133466 0.133584 x + x Mn 2 -0.114947 -0.115167 -0.115179 x + x Mn 3 0.009330 0.009455 0.372960 x + x Mn 4 0.372839 0.009510 0.009519 x + x Mn 5 0.598747 0.598853 0.598834 x + x Mn 6 0.009372 0.372948 0.009437 x + x Mn 7 0.315791 0.007233 0.618083 x + x Mn 8 0.618061 0.007164 0.315818 x + x Mn 9 0.398133 0.735344 0.398170 x + x Mn 10 0.690372 0.279205 0.690411 x + x Mn 11 0.690397 0.690373 0.279219 x + x Mn 12 0.007144 0.315794 0.618067 x + x Mn 13 0.617905 0.315776 0.007135 x + x Mn 14 0.007123 0.617985 0.315774 x + x Mn 15 0.398099 0.398132 0.735184 x + x Mn 16 0.279231 0.690545 0.690495 x + x Mn 17 0.315789 0.618136 0.007190 x + x Mn 18 0.734989 0.398058 0.398090 x + x Mn 19 0.804828 -0.001065 0.619841 x + x Mn 20 0.619852 -0.001036 0.804882 x + x Mn 21 0.413738 0.205095 0.413822 x + x Mn 22 0.191865 0.833120 0.191992 x + x Mn 23 0.191937 0.192011 0.833224 x + x Mn 24 -0.001155 0.804821 0.619714 x + x Mn 25 0.619874 0.804837 -0.001064 x + x Mn 26 -0.001134 0.619763 0.804806 x + x Mn 27 0.413586 0.413750 0.205142 x + x Mn 28 0.833024 0.192030 0.191998 x + x Mn 29 0.804795 0.619825 -0.001064 x + x Mn 30 0.205092 0.413890 0.413917 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.72634453E+004 1.15921955E+001 32339.35 <-- SCF + 1 -8.74311407E+004 1.15887249E+001 5.58984913E+000 32481.36 <-- SCF + 2 -8.74313903E+004 1.15881520E+001 8.32055120E-003 32651.01 <-- SCF + 3 -8.74313909E+004 1.15874404E+001 1.82876566E-005 32847.24 <-- SCF + 4 -8.74313909E+004 1.15874489E+001 9.77334634E-007 33046.05 <-- SCF + 5 -8.74313909E+004 1.15874481E+001 6.93858674E-007 33249.47 <-- SCF + 6 -8.74313910E+004 1.15874478E+001 6.50352265E-007 33450.38 <-- SCF + 7 -8.74313910E+004 1.15874470E+001 6.15074357E-007 33652.83 <-- SCF + 8 -8.74313910E+004 1.15874471E+001 5.84827841E-007 33854.70 <-- SCF + 9 -8.74313910E+004 1.15874481E+001 5.33512007E-007 34050.37 <-- SCF + 10 -8.74313910E+004 1.15874442E+001 4.26851678E-007 34246.82 <-- SCF + 11 -8.74313910E+004 1.15874421E+001 4.41650523E-007 34444.59 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.55864 hbar/2 +Integrated |Spin Density| = 16.5174 hbar/2 + +Final energy, E = -87430.64783516 eV +Final free energy (E-TS) = -87431.39104104 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.01943810 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.22497 -0.22390 -0.22535 * + * Mn 2 0.01688 0.01927 0.01947 * + * Mn 3 -0.07139 -0.06934 -0.11041 * + * Mn 4 -0.11441 -0.07687 -0.07683 * + * Mn 5 0.11013 0.09876 0.09934 * + * Mn 6 -0.07057 -0.11253 -0.06843 * + * Mn 7 -0.01022 0.07334 0.01859 * + * Mn 8 0.02050 0.07186 -0.01545 * + * Mn 9 0.01114 0.08011 0.01192 * + * Mn 10 -0.00728 0.05860 -0.01083 * + * Mn 11 -0.01064 -0.01285 0.05087 * + * Mn 12 0.06887 -0.01602 0.02480 * + * Mn 13 0.02056 -0.01841 0.07514 * + * Mn 14 0.06800 0.02247 -0.01803 * + * Mn 15 0.01854 0.01762 0.06956 * + * Mn 16 0.05258 -0.00578 -0.00957 * + * Mn 17 -0.02017 0.02373 0.06835 * + * Mn 18 0.07362 0.01214 0.01202 * + * Mn 19 -0.04645 0.09359 -0.00743 * + * Mn 20 -0.00697 0.09502 -0.04847 * + * Mn 21 -0.01485 -0.00298 -0.02061 * + * Mn 22 -0.00205 0.02581 0.00151 * + * Mn 23 -0.00342 -0.00395 0.03498 * + * Mn 24 0.09375 -0.04688 -0.00005 * + * Mn 25 -0.00549 -0.05119 0.09208 * + * Mn 26 0.09264 -0.00226 -0.05056 * + * Mn 27 -0.02105 -0.02200 0.01189 * + * Mn 28 0.02924 -0.00350 -0.00319 * + * Mn 29 -0.05085 -0.00890 0.09174 * + * Mn 30 0.00435 -0.01498 -0.01705 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.189188 | -87431.367074 | <-- min LBFGS + | trial step | 1.000000 | 0.129946 | -87431.379434 | <-- min LBFGS + | line step | 3.193459 | 0.007501 | -87431.391045 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 6 with enthalpy= -8.74313910E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 7.990480E-004 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 3.892638E-001 | 5.000000E-002 | eV/A | No | <-- LBFGS + | |dR|max | 2.562407E-002 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 7 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.056001 | -87431.391045 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 7 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.133173 0.133459 0.133586 x + x Mn 2 -0.115444 -0.115658 -0.115672 x + x Mn 3 0.009231 0.009348 0.372855 x + x Mn 4 0.372729 0.009399 0.009410 x + x Mn 5 0.599203 0.599315 0.599292 x + x Mn 6 0.009263 0.372846 0.009329 x + x Mn 7 0.315853 0.007279 0.618116 x + x Mn 8 0.618091 0.007211 0.315884 x + x Mn 9 0.398089 0.735177 0.398125 x + x Mn 10 0.690444 0.279350 0.690483 x + x Mn 11 0.690449 0.690425 0.279356 x + x Mn 12 0.007193 0.315867 0.618098 x + x Mn 13 0.617939 0.315849 0.007184 x + x Mn 14 0.007170 0.618014 0.315842 x + x Mn 15 0.398052 0.398087 0.735031 x + x Mn 16 0.279374 0.690609 0.690560 x + x Mn 17 0.315859 0.618164 0.007238 x + x Mn 18 0.734827 0.398010 0.398040 x + x Mn 19 0.805004 -0.001195 0.619963 x + x Mn 20 0.619977 -0.001167 0.805064 x + x Mn 21 0.413680 0.205106 0.413764 x + x Mn 22 0.191804 0.833029 0.191931 x + x Mn 23 0.191879 0.191951 0.833122 x + x Mn 24 -0.001279 0.805003 0.619830 x + x Mn 25 0.619993 0.805020 -0.001195 x + x Mn 26 -0.001262 0.619879 0.804989 x + x Mn 27 0.413556 0.413717 0.205158 x + x Mn 28 0.832919 0.191969 0.191936 x + x Mn 29 0.804976 0.619943 -0.001193 x + x Mn 30 0.205108 0.413848 0.413874 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74232551E+004 1.15910494E+001 34463.99 <-- SCF + 1 -8.74313808E+004 1.15879234E+001 2.70856549E-001 34603.34 <-- SCF + 2 -8.74313925E+004 1.15875494E+001 3.89814029E-004 34777.87 <-- SCF + 3 -8.74313926E+004 1.15875413E+001 1.27642614E-006 34977.51 <-- SCF + 4 -8.74313926E+004 1.15875361E+001 5.23020246E-007 35173.80 <-- SCF + 5 -8.74313926E+004 1.15875318E+001 4.52509801E-007 35371.07 <-- SCF + 6 -8.74313926E+004 1.15875531E+001 5.12626241E-007 35570.79 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.53765 hbar/2 +Integrated |Spin Density| = 16.4882 hbar/2 + +Final energy, E = -87430.64863553 eV +Final free energy (E-TS) = -87431.39260874 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.02062214 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.25149 -0.25154 -0.25126 * + * Mn 2 0.08907 0.09364 0.09219 * + * Mn 3 -0.06689 -0.06580 -0.10938 * + * Mn 4 -0.11381 -0.07482 -0.07293 * + * Mn 5 0.06370 0.05206 0.05042 * + * Mn 6 -0.06756 -0.11126 -0.06402 * + * Mn 7 -0.01146 0.07885 0.01836 * + * Mn 8 0.01823 0.07756 -0.01780 * + * Mn 9 0.02011 0.07594 0.02026 * + * Mn 10 -0.01945 0.06022 -0.02471 * + * Mn 11 -0.02376 -0.02642 0.05656 * + * Mn 12 0.07272 -0.01747 0.02327 * + * Mn 13 0.01763 -0.02281 0.08017 * + * Mn 14 0.07192 0.02041 -0.02032 * + * Mn 15 0.02534 0.02533 0.06669 * + * Mn 16 0.05565 -0.01765 -0.02272 * + * Mn 17 -0.02396 0.02160 0.07311 * + * Mn 18 0.07134 0.01951 0.01808 * + * Mn 19 -0.02552 0.05018 0.00289 * + * Mn 20 0.00350 0.04945 -0.02820 * + * Mn 21 -0.01759 0.00390 -0.02600 * + * Mn 22 0.00935 0.03712 0.01292 * + * Mn 23 0.00865 0.00795 0.04775 * + * Mn 24 0.05125 -0.02521 0.00978 * + * Mn 25 0.00278 -0.02995 0.04688 * + * Mn 26 0.04860 0.00748 -0.02970 * + * Mn 27 -0.02623 -0.02806 0.01325 * + * Mn 28 0.03995 0.00904 0.00916 * + * Mn 29 -0.02983 -0.00144 0.04710 * + * Mn 30 0.00774 -0.01779 -0.02180 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.056001 | -87431.391045 | <-- min LBFGS + | trial step | 1.000000 | 0.018480 | -87431.392613 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: improving iteration 7 with line minimization (lambda= 1.492532) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.133173 0.133455 0.133587 x + x Mn 2 -0.115688 -0.115901 -0.115915 x + x Mn 3 0.009182 0.009296 0.372803 x + x Mn 4 0.372675 0.009345 0.009356 x + x Mn 5 0.599427 0.599542 0.599518 x + x Mn 6 0.009210 0.372796 0.009277 x + x Mn 7 0.315884 0.007302 0.618132 x + x Mn 8 0.618106 0.007234 0.315917 x + x Mn 9 0.398068 0.735094 0.398102 x + x Mn 10 0.690479 0.279421 0.690518 x + x Mn 11 0.690474 0.690450 0.279423 x + x Mn 12 0.007217 0.315902 0.618113 x + x Mn 13 0.617955 0.315885 0.007209 x + x Mn 14 0.007193 0.618029 0.315876 x + x Mn 15 0.398029 0.398065 0.734955 x + x Mn 16 0.279445 0.690640 0.690592 x + x Mn 17 0.315894 0.618178 0.007262 x + x Mn 18 0.734747 0.397986 0.398015 x + x Mn 19 0.805091 -0.001259 0.620023 x + x Mn 20 0.620039 -0.001232 0.805154 x + x Mn 21 0.413651 0.205111 0.413736 x + x Mn 22 0.191775 0.832984 0.191901 x + x Mn 23 0.191850 0.191921 0.833072 x + x Mn 24 -0.001341 0.805093 0.619887 x + x Mn 25 0.620051 0.805110 -0.001260 x + x Mn 26 -0.001326 0.619936 0.805078 x + x Mn 27 0.413541 0.413701 0.205166 x + x Mn 28 0.832868 0.191939 0.191906 x + x Mn 29 0.805064 0.620001 -0.001257 x + x Mn 30 0.205115 0.413827 0.413852 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74289211E+004 1.15890989E+001 35589.96 <-- SCF + 1 -8.74313893E+004 1.15877822E+001 8.22735037E-002 35730.05 <-- SCF + 2 -8.74313928E+004 1.15876103E+001 1.17995729E-004 35926.48 <-- SCF + 3 -8.74313928E+004 1.15876020E+001 7.68384168E-007 36122.44 <-- SCF + 4 -8.74313928E+004 1.15875990E+001 4.35614337E-007 36317.47 <-- SCF + 5 -8.74313929E+004 1.15875964E+001 4.48306662E-007 36512.18 <-- SCF + 6 -8.74313929E+004 1.15876192E+001 4.76128226E-007 36712.34 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.51644 hbar/2 +Integrated |Spin Density| = 16.4852 hbar/2 + +Final energy, E = -87430.64844042 eV +Final free energy (E-TS) = -87431.39287587 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.02065814 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.26440 -0.26507 -0.26390 * + * Mn 2 0.12391 0.13018 0.12801 * + * Mn 3 -0.06518 -0.06518 -0.11001 * + * Mn 4 -0.11406 -0.07409 -0.07168 * + * Mn 5 0.04068 0.02910 0.02741 * + * Mn 6 -0.06571 -0.11145 -0.06265 * + * Mn 7 -0.01227 0.08224 0.01768 * + * Mn 8 0.01714 0.08126 -0.01838 * + * Mn 9 0.02450 0.07383 0.02464 * + * Mn 10 -0.02550 0.06147 -0.03081 * + * Mn 11 -0.02962 -0.03211 0.05939 * + * Mn 12 0.07480 -0.01965 0.02196 * + * Mn 13 0.01616 -0.02404 0.08316 * + * Mn 14 0.07381 0.01937 -0.02247 * + * Mn 15 0.02797 0.02883 0.06572 * + * Mn 16 0.05717 -0.02381 -0.02893 * + * Mn 17 -0.02522 0.02047 0.07547 * + * Mn 18 0.07016 0.02277 0.02073 * + * Mn 19 -0.01555 0.02816 0.00778 * + * Mn 20 0.00881 0.02746 -0.01782 * + * Mn 21 -0.02050 0.00810 -0.02885 * + * Mn 22 0.01534 0.04284 0.01879 * + * Mn 23 0.01511 0.01427 0.05350 * + * Mn 24 0.02965 -0.01498 0.01427 * + * Mn 25 0.00800 -0.01918 0.02529 * + * Mn 26 0.02687 0.01177 -0.01942 * + * Mn 27 -0.02911 -0.03072 0.01493 * + * Mn 28 0.04688 0.01528 0.01542 * + * Mn 29 -0.01949 0.00305 0.02515 * + * Mn 30 0.00965 -0.02019 -0.02437 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.056001 | -87431.391045 | <-- min LBFGS + | trial step | 1.000000 | 0.018480 | -87431.392613 | <-- min LBFGS + | line step | 1.492532 | 0.000153 | -87431.392880 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 7 with enthalpy= -8.74313929E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 6.116087E-005 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 4.580513E-001 | 5.000000E-002 | eV/A | No | <-- LBFGS + | |dR|max | 5.502087E-003 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 8 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.086706 | -87431.392880 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 8 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.133038 0.133322 0.133452 x + x Mn 2 -0.115710 -0.115923 -0.115937 x + x Mn 3 0.009092 0.009206 0.372733 x + x Mn 4 0.372599 0.009250 0.009262 x + x Mn 5 0.599482 0.599602 0.599578 x + x Mn 6 0.009120 0.372725 0.009185 x + x Mn 7 0.315930 0.007320 0.618177 x + x Mn 8 0.618149 0.007252 0.315962 x + x Mn 9 0.398110 0.735066 0.398145 x + x Mn 10 0.690475 0.279394 0.690515 x + x Mn 11 0.690468 0.690445 0.279395 x + x Mn 12 0.007235 0.315947 0.618153 x + x Mn 13 0.617997 0.315931 0.007224 x + x Mn 14 0.007209 0.618068 0.315921 x + x Mn 15 0.398069 0.398105 0.734930 x + x Mn 16 0.279419 0.690634 0.690587 x + x Mn 17 0.315938 0.618217 0.007278 x + x Mn 18 0.734719 0.398025 0.398055 x + x Mn 19 0.805088 -0.001269 0.620018 x + x Mn 20 0.620033 -0.001243 0.805151 x + x Mn 21 0.413656 0.205142 0.413743 x + x Mn 22 0.191824 0.833013 0.191948 x + x Mn 23 0.191900 0.191972 0.833100 x + x Mn 24 -0.001350 0.805092 0.619882 x + x Mn 25 0.620044 0.805107 -0.001271 x + x Mn 26 -0.001337 0.619929 0.805076 x + x Mn 27 0.413549 0.413708 0.205193 x + x Mn 28 0.832897 0.191988 0.191955 x + x Mn 29 0.805059 0.619993 -0.001270 x + x Mn 30 0.205147 0.413834 0.413860 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74304547E+004 1.15880285E+001 36731.94 <-- SCF + 1 -8.74313927E+004 1.15876174E+001 3.12672349E-002 36865.05 <-- SCF + 2 -8.74313939E+004 1.15875993E+001 4.05242535E-005 37053.37 <-- SCF + 3 -8.74313939E+004 1.15875995E+001 6.62959620E-007 37249.25 <-- SCF + 4 -8.74313939E+004 1.15875992E+001 4.36191392E-007 37436.02 <-- SCF + 5 -8.74313940E+004 1.15875993E+001 4.45065419E-007 37617.73 <-- SCF + 6 -8.74313940E+004 1.15876167E+001 4.50624782E-007 37802.04 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.50167 hbar/2 +Integrated |Spin Density| = 16.5104 hbar/2 + +Final energy, E = -87430.64946412 eV +Final free energy (E-TS) = -87431.39396769 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.02171591 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.25252 -0.25311 -0.25166 * + * Mn 2 0.11909 0.12659 0.12495 * + * Mn 3 -0.06323 -0.06319 -0.10666 * + * Mn 4 -0.11037 -0.07179 -0.07034 * + * Mn 5 0.03835 0.02510 0.02523 * + * Mn 6 -0.06210 -0.10743 -0.06007 * + * Mn 7 -0.01141 0.07937 0.01614 * + * Mn 8 0.01581 0.07894 -0.01746 * + * Mn 9 0.02732 0.06799 0.02806 * + * Mn 10 -0.02530 0.05980 -0.03033 * + * Mn 11 -0.02748 -0.03087 0.05703 * + * Mn 12 0.07109 -0.01910 0.02034 * + * Mn 13 0.01446 -0.02217 0.07985 * + * Mn 14 0.06958 0.01900 -0.02087 * + * Mn 15 0.02893 0.03045 0.06160 * + * Mn 16 0.05516 -0.02364 -0.02770 * + * Mn 17 -0.02243 0.01968 0.07141 * + * Mn 18 0.06543 0.02420 0.02209 * + * Mn 19 -0.01642 0.02829 0.00913 * + * Mn 20 0.01076 0.02855 -0.01765 * + * Mn 21 -0.02657 0.00683 -0.03512 * + * Mn 22 0.01331 0.04519 0.01713 * + * Mn 23 0.01350 0.01286 0.05421 * + * Mn 24 0.03038 -0.01566 0.01727 * + * Mn 25 0.01200 -0.01961 0.02667 * + * Mn 26 0.02877 0.01470 -0.01893 * + * Mn 27 -0.03253 -0.03560 0.01325 * + * Mn 28 0.04880 0.01333 0.01377 * + * Mn 29 -0.01977 0.00638 0.02675 * + * Mn 30 0.00738 -0.02507 -0.02806 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.086706 | -87431.392880 | <-- min LBFGS + | trial step | 1.000000 | 0.082442 | -87431.393972 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: improving iteration 8 with line minimization (lambda= 20.334603) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.130433 0.130737 0.130855 x + x Mn 2 -0.116126 -0.116362 -0.116376 x + x Mn 3 0.007362 0.007455 0.371368 x + x Mn 4 0.371131 0.007422 0.007434 x + x Mn 5 0.600553 0.600756 0.600735 x + x Mn 6 0.007379 0.371367 0.007422 x + x Mn 7 0.316818 0.007676 0.619060 x + x Mn 8 0.618982 0.007581 0.316834 x + x Mn 9 0.398923 0.734514 0.398959 x + x Mn 10 0.690383 0.278874 0.690451 x + x Mn 11 0.690358 0.690354 0.278847 x + x Mn 12 0.007571 0.316808 0.618930 x + x Mn 13 0.618817 0.316820 0.007519 x + x Mn 14 0.007508 0.618821 0.316776 x + x Mn 15 0.398846 0.398892 0.734455 x + x Mn 16 0.278920 0.690517 0.690500 x + x Mn 17 0.316802 0.618971 0.007582 x + x Mn 18 0.734164 0.398790 0.398832 x + x Mn 19 0.805029 -0.001475 0.619904 x + x Mn 20 0.619917 -0.001462 0.805101 x + x Mn 21 0.413754 0.205751 0.413884 x + x Mn 22 0.192771 0.833575 0.192864 x + x Mn 23 0.192877 0.192966 0.833640 x + x Mn 24 -0.001526 0.805073 0.619784 x + x Mn 25 0.619901 0.805048 -0.001487 x + x Mn 26 -0.001558 0.619783 0.805020 x + x Mn 27 0.413701 0.413853 0.205725 x + x Mn 28 0.833450 0.192939 0.192915 x + x Mn 29 0.804953 0.619843 -0.001536 x + x Mn 30 0.205753 0.413966 0.414002 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.72903217E+004 1.16045591E+001 37819.79 <-- SCF + 1 -8.74312367E+004 1.15897391E+001 4.69716671E+000 37947.01 <-- SCF + 2 -8.74314018E+004 1.15873034E+001 5.50185522E-003 38112.99 <-- SCF + 3 -8.74314022E+004 1.15871899E+001 1.28653624E-005 38294.93 <-- SCF + 4 -8.74314023E+004 1.15871656E+001 3.85944451E-006 38476.78 <-- SCF + 5 -8.74314024E+004 1.15871600E+001 3.00946706E-006 38658.30 <-- SCF + 6 -8.74314024E+004 1.15871554E+001 2.58816443E-006 38840.27 <-- SCF + 7 -8.74314025E+004 1.15871523E+001 2.45550280E-006 39021.68 <-- SCF + 8 -8.74314026E+004 1.15871509E+001 2.10750721E-006 39203.33 <-- SCF + 9 -8.74314026E+004 1.15871504E+001 1.89067307E-006 39385.13 <-- SCF + 10 -8.74314027E+004 1.15871541E+001 1.44534449E-006 39567.81 <-- SCF + 11 -8.74314027E+004 1.15871654E+001 1.55243668E-006 39749.71 <-- SCF + 12 -8.74314028E+004 1.15871730E+001 1.49977081E-006 39931.20 <-- SCF + 13 -8.74314028E+004 1.15871816E+001 1.34753055E-006 40112.81 <-- SCF + 14 -8.74314028E+004 1.15871888E+001 1.16323094E-006 40293.58 <-- SCF + 15 -8.74314029E+004 1.15871965E+001 1.10705366E-006 40474.63 <-- SCF + 16 -8.74314029E+004 1.15872033E+001 9.68939492E-007 40656.10 <-- SCF + 17 -8.74314029E+004 1.15872099E+001 8.71781805E-007 40837.49 <-- SCF + 18 -8.74314030E+004 1.15872163E+001 8.07527397E-007 41018.59 <-- SCF + 19 -8.74314030E+004 1.15872222E+001 7.13318920E-007 41199.87 <-- SCF + 20 -8.74314030E+004 1.15872275E+001 6.37697475E-007 41381.53 <-- SCF + 21 -8.74314030E+004 1.15872327E+001 5.93345076E-007 41563.02 <-- SCF + 22 -8.74314030E+004 1.15872373E+001 5.31504895E-007 41744.44 <-- SCF + 23 -8.74314030E+004 1.15872415E+001 4.76808401E-007 41925.69 <-- SCF + 24 -8.74314031E+004 1.15872454E+001 4.44939614E-007 42107.41 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.43762 hbar/2 +Integrated |Spin Density| = 16.5962 hbar/2 + +Final energy, E = -87430.65753449 eV +Final free energy (E-TS) = -87431.40306131 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.03029790 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.00947 -0.01269 -0.00819 * + * Mn 2 0.03793 0.05111 0.04592 * + * Mn 3 -0.01442 -0.01511 -0.01202 * + * Mn 4 -0.01211 -0.01938 -0.01734 * + * Mn 5 -0.02873 -0.04171 -0.03625 * + * Mn 6 -0.00686 -0.00950 -0.00906 * + * Mn 7 0.00776 0.00735 0.00221 * + * Mn 8 0.00261 0.00607 0.00502 * + * Mn 9 0.08048 -0.04169 0.08044 * + * Mn 10 -0.01788 0.01671 -0.02081 * + * Mn 11 -0.01268 -0.01952 0.01716 * + * Mn 12 -0.00210 0.00455 0.00456 * + * Mn 13 0.00113 0.00666 0.00188 * + * Mn 14 -0.00580 0.00723 0.01148 * + * Mn 15 0.06900 0.07289 -0.03351 * + * Mn 16 0.01429 -0.01742 -0.01534 * + * Mn 17 0.01054 0.00774 -0.00278 * + * Mn 18 -0.03629 0.07367 0.07100 * + * Mn 19 -0.01871 0.04692 0.05240 * + * Mn 20 0.05457 0.05019 -0.01724 * + * Mn 21 -0.12184 -0.03069 -0.12961 * + * Mn 22 -0.02678 0.06980 -0.02558 * + * Mn 23 -0.02560 -0.02463 0.06608 * + * Mn 24 0.05034 -0.01748 0.06197 * + * Mn 25 0.06024 -0.01743 0.05317 * + * Mn 26 0.05084 0.05915 -0.01656 * + * Mn 27 -0.11252 -0.12169 -0.03702 * + * Mn 28 0.06601 -0.02739 -0.02600 * + * Mn 29 -0.01619 0.05596 0.05027 * + * Mn 30 -0.03779 -0.11966 -0.11626 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.086706 | -87431.392880 | <-- min LBFGS + | trial step | 1.000000 | 0.082442 | -87431.393972 | <-- min LBFGS + | line step | 20.334603 | -0.009205 | -87431.403065 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 8 with enthalpy= -8.74314031E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 3.395148E-004 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 1.805091E-001 | 5.000000E-002 | eV/A | No | <-- LBFGS + | |dR|max | 2.037721E-002 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 9 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.049428 | -87431.403065 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 9 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.130221 0.130518 0.130641 x + x Mn 2 -0.115678 -0.115919 -0.115928 x + x Mn 3 0.007623 0.007731 0.371621 x + x Mn 4 0.371387 0.007702 0.007709 x + x Mn 5 0.600380 0.600582 0.600560 x + x Mn 6 0.007656 0.371626 0.007702 x + x Mn 7 0.316740 0.007425 0.618794 x + x Mn 8 0.618717 0.007327 0.316761 x + x Mn 9 0.398945 0.735065 0.398978 x + x Mn 10 0.690569 0.278949 0.690638 x + x Mn 11 0.690529 0.690525 0.278916 x + x Mn 12 0.007326 0.316740 0.618671 x + x Mn 13 0.618553 0.316746 0.007267 x + x Mn 14 0.007266 0.618563 0.316699 x + x Mn 15 0.398871 0.398911 0.735003 x + x Mn 16 0.278995 0.690700 0.690684 x + x Mn 17 0.316729 0.618708 0.007334 x + x Mn 18 0.734711 0.398811 0.398851 x + x Mn 19 0.805247 -0.001480 0.620084 x + x Mn 20 0.620093 -0.001465 0.805321 x + x Mn 21 0.413679 0.205281 0.413811 x + x Mn 22 0.192432 0.833344 0.192527 x + x Mn 23 0.192537 0.192620 0.833399 x + x Mn 24 -0.001518 0.805301 0.619960 x + x Mn 25 0.620076 0.805267 -0.001495 x + x Mn 26 -0.001552 0.619962 0.805251 x + x Mn 27 0.413626 0.413794 0.205267 x + x Mn 28 0.833207 0.192595 0.192566 x + x Mn 29 0.805178 0.620019 -0.001535 x + x Mn 30 0.205301 0.413902 0.413942 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74112288E+004 1.15952053E+001 42125.15 <-- SCF + 1 -8.74313775E+004 1.15875356E+001 6.71623266E-001 42250.40 <-- SCF + 2 -8.74314046E+004 1.15873414E+001 9.03144390E-004 42424.01 <-- SCF + 3 -8.74314047E+004 1.15873424E+001 2.37035561E-006 42601.41 <-- SCF + 4 -8.74314047E+004 1.15873446E+001 3.51725618E-007 42782.89 <-- SCF + 5 -8.74314047E+004 1.15873476E+001 2.94794737E-007 42964.14 <-- SCF + 6 -8.74314047E+004 1.15873622E+001 2.79882873E-007 43148.09 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.42747 hbar/2 +Integrated |Spin Density| = 16.6375 hbar/2 + +Final energy, E = -87430.65939985 eV +Final free energy (E-TS) = -87431.40471760 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.03205873 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 0.04966 0.04531 0.05061 * + * Mn 2 -0.02210 -0.00827 -0.01459 * + * Mn 3 -0.01861 -0.01992 -0.02328 * + * Mn 4 -0.02392 -0.02404 -0.02090 * + * Mn 5 -0.03396 -0.04633 -0.04136 * + * Mn 6 -0.01144 -0.02148 -0.01303 * + * Mn 7 0.02205 0.01236 0.00090 * + * Mn 8 0.00106 0.01050 0.01958 * + * Mn 9 0.03594 0.00606 0.03543 * + * Mn 10 -0.02147 -0.00585 -0.02427 * + * Mn 11 -0.01689 -0.02309 -0.00365 * + * Mn 12 0.00130 0.01767 0.00252 * + * Mn 13 -0.00031 0.01890 0.00486 * + * Mn 14 -0.00219 0.00555 0.02311 * + * Mn 15 0.02292 0.02756 0.01406 * + * Mn 16 -0.00783 -0.02148 -0.01988 * + * Mn 17 0.02222 0.00576 0.00039 * + * Mn 18 0.01131 0.02888 0.02479 * + * Mn 19 -0.01062 0.01903 0.04708 * + * Mn 20 0.04860 0.02203 -0.00912 * + * Mn 21 -0.06566 -0.06226 -0.07370 * + * Mn 22 -0.01640 0.09143 -0.01516 * + * Mn 23 -0.01480 -0.01454 0.08926 * + * Mn 24 0.02303 -0.00925 0.05518 * + * Mn 25 0.05426 -0.00885 0.02522 * + * Mn 26 0.02206 0.05162 -0.00853 * + * Mn 27 -0.05773 -0.06581 -0.07060 * + * Mn 28 0.08896 -0.01640 -0.01540 * + * Mn 29 -0.00822 0.04885 0.02154 * + * Mn 30 -0.07122 -0.06394 -0.06107 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.049428 | -87431.403065 | <-- min LBFGS + | trial step | 1.000000 | 0.001019 | -87431.404722 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 9 with enthalpy= -8.74314047E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 5.520971E-005 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 1.166987E-001 | 5.000000E-002 | eV/A | No | <-- LBFGS + | |dR|max | 4.020467E-003 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 10 ... +================================================================================ + +Writing analysis data to Mn.castep_bin + +Writing model to Mn.check + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.025377 | -87431.404722 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 10 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.130168 0.130463 0.130587 x + x Mn 2 -0.115586 -0.115830 -0.115838 x + x Mn 3 0.007601 0.007705 0.371584 x + x Mn 4 0.371347 0.007674 0.007680 x + x Mn 5 0.600424 0.600631 0.600608 x + x Mn 6 0.007631 0.371592 0.007677 x + x Mn 7 0.316737 0.007483 0.618832 x + x Mn 8 0.618754 0.007384 0.316759 x + x Mn 9 0.398899 0.735001 0.398932 x + x Mn 10 0.690566 0.278980 0.690636 x + x Mn 11 0.690526 0.690523 0.278949 x + x Mn 12 0.007383 0.316736 0.618705 x + x Mn 13 0.618587 0.316742 0.007322 x + x Mn 14 0.007325 0.618597 0.316694 x + x Mn 15 0.398824 0.398863 0.734933 x + x Mn 16 0.279028 0.690699 0.690682 x + x Mn 17 0.316725 0.618742 0.007392 x + x Mn 18 0.734640 0.398763 0.398804 x + x Mn 19 0.805295 -0.001476 0.620090 x + x Mn 20 0.620100 -0.001461 0.805369 x + x Mn 21 0.413601 0.205233 0.413737 x + x Mn 22 0.192458 0.833328 0.192554 x + x Mn 23 0.192565 0.192647 0.833384 x + x Mn 24 -0.001513 0.805352 0.619967 x + x Mn 25 0.620083 0.805317 -0.001490 x + x Mn 26 -0.001547 0.619969 0.805300 x + x Mn 27 0.413553 0.413719 0.205223 x + x Mn 28 0.833190 0.192621 0.192592 x + x Mn 29 0.805226 0.620026 -0.001531 x + x Mn 30 0.205258 0.413828 0.413868 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74305864E+004 1.15874442E+001 43178.95 <-- SCF + 1 -8.74314038E+004 1.15872586E+001 2.72495792E-002 43303.35 <-- SCF + 2 -8.74314050E+004 1.15872304E+001 3.77748230E-005 43483.74 <-- SCF + 3 -8.74314050E+004 1.15872365E+001 4.23162898E-007 43664.26 <-- SCF + 4 -8.74314050E+004 1.15872377E+001 2.49354636E-007 43845.66 <-- SCF + 5 -8.74314050E+004 1.15872459E+001 2.34026584E-007 44029.30 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.42073 hbar/2 +Integrated |Spin Density| = 16.6676 hbar/2 + +Final energy, E = -87430.65964490 eV +Final free energy (E-TS) = -87431.40500551 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.03232520 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 0.05708 0.05245 0.05767 * + * Mn 2 -0.03435 -0.02045 -0.02734 * + * Mn 3 -0.01896 -0.02054 -0.02526 * + * Mn 4 -0.02512 -0.02307 -0.02079 * + * Mn 5 -0.03562 -0.04889 -0.04129 * + * Mn 6 -0.01014 -0.02235 -0.01212 * + * Mn 7 0.01586 0.01716 0.00071 * + * Mn 8 0.00155 0.01458 0.01452 * + * Mn 9 0.03909 0.00906 0.03851 * + * Mn 10 -0.02440 -0.00632 -0.02608 * + * Mn 11 -0.01821 -0.02491 -0.00454 * + * Mn 12 0.00540 0.01168 0.00230 * + * Mn 13 0.00038 0.01467 0.00813 * + * Mn 14 0.00146 0.00666 0.01838 * + * Mn 15 0.02483 0.02963 0.01795 * + * Mn 16 -0.00880 -0.02419 -0.02113 * + * Mn 17 0.01825 0.00708 0.00351 * + * Mn 18 0.01475 0.03188 0.02735 * + * Mn 19 -0.00743 0.01327 0.04315 * + * Mn 20 0.04421 0.01695 -0.00568 * + * Mn 21 -0.06734 -0.05357 -0.07333 * + * Mn 22 -0.01422 0.09198 -0.01314 * + * Mn 23 -0.01221 -0.01228 0.08770 * + * Mn 24 0.01738 -0.00627 0.05212 * + * Mn 25 0.05274 -0.00518 0.02080 * + * Mn 26 0.01723 0.04812 -0.00484 * + * Mn 27 -0.05576 -0.06486 -0.06169 * + * Mn 28 0.08875 -0.01395 -0.01328 * + * Mn 29 -0.00412 0.04701 0.01749 * + * Mn 30 -0.06229 -0.06534 -0.05977 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.025377 | -87431.404722 | <-- min LBFGS + | trial step | 1.000000 | 0.019084 | -87431.405010 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: improving iteration 10 with line minimization (lambda= 4.033041) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.130007 0.130298 0.130420 x + x Mn 2 -0.115306 -0.115561 -0.115563 x + x Mn 3 0.007534 0.007626 0.371472 x + x Mn 4 0.371226 0.007591 0.007594 x + x Mn 5 0.600559 0.600778 0.600752 x + x Mn 6 0.007554 0.371491 0.007602 x + x Mn 7 0.316730 0.007658 0.618948 x + x Mn 8 0.618865 0.007554 0.316751 x + x Mn 9 0.398759 0.734805 0.398792 x + x Mn 10 0.690556 0.279075 0.690631 x + x Mn 11 0.690517 0.690518 0.279046 x + x Mn 12 0.007555 0.316722 0.618808 x + x Mn 13 0.618690 0.316728 0.007489 x + x Mn 14 0.007501 0.618699 0.316678 x + x Mn 15 0.398684 0.398719 0.734721 x + x Mn 16 0.279127 0.690694 0.690676 x + x Mn 17 0.316712 0.618848 0.007568 x + x Mn 18 0.734422 0.398616 0.398661 x + x Mn 19 0.805438 -0.001467 0.620109 x + x Mn 20 0.620121 -0.001449 0.805517 x + x Mn 21 0.413367 0.205089 0.413513 x + x Mn 22 0.192538 0.833280 0.192635 x + x Mn 23 0.192649 0.192730 0.833337 x + x Mn 24 -0.001495 0.805506 0.619988 x + x Mn 25 0.620106 0.805468 -0.001476 x + x Mn 26 -0.001532 0.619989 0.805451 x + x Mn 27 0.413331 0.413494 0.205089 x + x Mn 28 0.833138 0.192702 0.192670 x + x Mn 29 0.805371 0.620046 -0.001519 x + x Mn 30 0.205127 0.413602 0.413642 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74267797E+004 1.15877054E+001 44047.02 <-- SCF + 1 -8.74313989E+004 1.15869875E+001 1.53972313E-001 44175.55 <-- SCF + 2 -8.74314053E+004 1.15868204E+001 2.14922038E-004 44349.42 <-- SCF + 3 -8.74314054E+004 1.15868358E+001 7.30662747E-007 44529.83 <-- SCF + 4 -8.74314054E+004 1.15868383E+001 1.71833735E-007 44711.28 <-- SCF + 5 -8.74314054E+004 1.15868423E+001 2.42271583E-007 44893.61 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.41958 hbar/2 +Integrated |Spin Density| = 16.6973 hbar/2 + +Final energy, E = -87430.66010736 eV +Final free energy (E-TS) = -87431.40536460 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.03273598 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 0.07969 0.07426 0.07946 * + * Mn 2 -0.07154 -0.05704 -0.06498 * + * Mn 3 -0.01776 -0.02003 -0.02837 * + * Mn 4 -0.02721 -0.02057 -0.01943 * + * Mn 5 -0.03982 -0.05475 -0.04376 * + * Mn 6 -0.00792 -0.02360 -0.00980 * + * Mn 7 -0.00126 0.02894 0.00292 * + * Mn 8 0.00427 0.02552 -0.00113 * + * Mn 9 0.04730 0.01814 0.04658 * + * Mn 10 -0.03163 -0.00851 -0.03186 * + * Mn 11 -0.02375 -0.03114 -0.00667 * + * Mn 12 0.01714 -0.00452 0.00468 * + * Mn 13 0.00367 0.00037 0.01862 * + * Mn 14 0.01295 0.01049 0.00387 * + * Mn 15 0.03261 0.03753 0.02707 * + * Mn 16 -0.01123 -0.03134 -0.02668 * + * Mn 17 0.00454 0.01082 0.01401 * + * Mn 18 0.02357 0.04090 0.03574 * + * Mn 19 0.00285 -0.00257 0.03172 * + * Mn 20 0.03195 0.00141 0.00489 * + * Mn 21 -0.06769 -0.02977 -0.07141 * + * Mn 22 -0.00858 0.09237 -0.00731 * + * Mn 23 -0.00582 -0.00616 0.08497 * + * Mn 24 0.00167 0.00473 0.04135 * + * Mn 25 0.04394 0.00622 0.00625 * + * Mn 26 0.00228 0.03735 0.00636 * + * Mn 27 -0.05166 -0.06340 -0.03679 * + * Mn 28 0.08705 -0.00686 -0.00707 * + * Mn 29 0.00728 0.03796 0.00387 * + * Mn 30 -0.03689 -0.06674 -0.05710 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.025377 | -87431.404722 | <-- min LBFGS + | trial step | 1.000000 | 0.019084 | -87431.405010 | <-- min LBFGS + | line step | 4.033041 | 0.000049 | -87431.405369 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 10 with enthalpy= -8.74314054E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 2.156642E-005 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 1.348286E-001 | 5.000000E-002 | eV/A | No | <-- LBFGS + | |dR|max | 2.722695E-003 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 11 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.049717 | -87431.405369 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 11 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.129991 0.130288 0.130405 x + x Mn 2 -0.115371 -0.115638 -0.115635 x + x Mn 3 0.007425 0.007518 0.371385 x + x Mn 4 0.371130 0.007478 0.007478 x + x Mn 5 0.600524 0.600758 0.600726 x + x Mn 6 0.007454 0.371418 0.007503 x + x Mn 7 0.316783 0.007681 0.619008 x + x Mn 8 0.618919 0.007574 0.316802 x + x Mn 9 0.398839 0.734864 0.398873 x + x Mn 10 0.690527 0.279008 0.690605 x + x Mn 11 0.690489 0.690497 0.278983 x + x Mn 12 0.007575 0.316767 0.618850 x + x Mn 13 0.618739 0.316774 0.007507 x + x Mn 14 0.007529 0.618743 0.316722 x + x Mn 15 0.398763 0.398795 0.734765 x + x Mn 16 0.279065 0.690666 0.690647 x + x Mn 17 0.316759 0.618893 0.007595 x + x Mn 18 0.734466 0.398690 0.398739 x + x Mn 19 0.805487 -0.001445 0.620114 x + x Mn 20 0.620130 -0.001425 0.805571 x + x Mn 21 0.413263 0.204986 0.413416 x + x Mn 22 0.192640 0.833277 0.192734 x + x Mn 23 0.192750 0.192831 0.833334 x + x Mn 24 -0.001463 0.805568 0.619997 x + x Mn 25 0.620117 0.805531 -0.001446 x + x Mn 26 -0.001505 0.619997 0.805508 x + x Mn 27 0.413228 0.413400 0.204999 x + x Mn 28 0.833134 0.192801 0.192769 x + x Mn 29 0.805424 0.620055 -0.001495 x + x Mn 30 0.205037 0.413503 0.413540 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74312120E+004 1.15869783E+001 44911.34 <-- SCF + 1 -8.74314049E+004 1.15870168E+001 6.42992875E-003 45042.34 <-- SCF + 2 -8.74314062E+004 1.15870164E+001 4.24910203E-005 45214.26 <-- SCF + 3 -8.74314062E+004 1.15870182E+001 3.29561586E-007 45395.48 <-- SCF + 4 -8.74314062E+004 1.15870179E+001 1.99651999E-007 45576.65 <-- SCF + 5 -8.74314062E+004 1.15870116E+001 2.00651843E-007 45760.37 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.42496 hbar/2 +Integrated |Spin Density| = 16.7213 hbar/2 + +Final energy, E = -87430.66113899 eV +Final free energy (E-TS) = -87431.40618900 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.03366400 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 0.07099 0.06536 0.07072 * + * Mn 2 -0.06628 -0.05203 -0.06006 * + * Mn 3 -0.01593 -0.01815 -0.02383 * + * Mn 4 -0.02241 -0.01825 -0.01686 * + * Mn 5 -0.04079 -0.05518 -0.04397 * + * Mn 6 -0.00612 -0.01967 -0.00769 * + * Mn 7 -0.00043 0.02628 0.00263 * + * Mn 8 0.00439 0.02250 0.00017 * + * Mn 9 0.04370 0.02048 0.04281 * + * Mn 10 -0.02970 -0.01148 -0.02921 * + * Mn 11 -0.02214 -0.02834 -0.01091 * + * Mn 12 0.01482 -0.00408 0.00411 * + * Mn 13 0.00390 0.00076 0.01505 * + * Mn 14 0.01088 0.01016 0.00353 * + * Mn 15 0.02892 0.03381 0.02887 * + * Mn 16 -0.01469 -0.02887 -0.02469 * + * Mn 17 0.00390 0.01049 0.01136 * + * Mn 18 0.02560 0.03726 0.03205 * + * Mn 19 0.00441 -0.00190 0.02993 * + * Mn 20 0.02952 0.00156 0.00640 * + * Mn 21 -0.06383 -0.02318 -0.06644 * + * Mn 22 -0.00874 0.08551 -0.00777 * + * Mn 23 -0.00610 -0.00703 0.07912 * + * Mn 24 0.00083 0.00525 0.03892 * + * Mn 25 0.04169 0.00692 0.00571 * + * Mn 26 0.00111 0.03465 0.00729 * + * Mn 27 -0.04784 -0.05834 -0.02972 * + * Mn 28 0.08127 -0.00756 -0.00741 * + * Mn 29 0.00837 0.03604 0.00341 * + * Mn 30 -0.02930 -0.06295 -0.05351 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.049717 | -87431.405369 | <-- min LBFGS + | trial step | 1.000000 | 0.045633 | -87431.406193 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: improving iteration 11 with line minimization (lambda= 12.173503) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.129823 0.130174 0.130236 x + x Mn 2 -0.116090 -0.116504 -0.116436 x + x Mn 3 0.006208 0.006312 0.370413 x + x Mn 4 0.370057 0.006212 0.006188 x + x Mn 5 0.600131 0.600530 0.600436 x + x Mn 6 0.006337 0.370599 0.006392 x + x Mn 7 0.317382 0.007938 0.619678 x + x Mn 8 0.619527 0.007806 0.317377 x + x Mn 9 0.399740 0.735521 0.399779 x + x Mn 10 0.690205 0.278258 0.690316 x + x Mn 11 0.690185 0.690265 0.278282 x + x Mn 12 0.007802 0.317263 0.619324 x + x Mn 13 0.619286 0.317290 0.007712 x + x Mn 14 0.007834 0.619231 0.317215 x + x Mn 15 0.399648 0.399639 0.735252 x + x Mn 16 0.278370 0.690353 0.690325 x + x Mn 17 0.317280 0.619397 0.007900 x + x Mn 18 0.734956 0.399517 0.399612 x + x Mn 19 0.806040 -0.001207 0.620161 x + x Mn 20 0.620224 -0.001165 0.806172 x + x Mn 21 0.412096 0.203835 0.412336 x + x Mn 22 0.193782 0.833238 0.193849 x + x Mn 23 0.193877 0.193964 0.833309 x + x Mn 24 -0.001112 0.806262 0.620105 x + x Mn 25 0.620237 0.806233 -0.001110 x + x Mn 26 -0.001201 0.620087 0.806146 x + x Mn 27 0.412086 0.412346 0.203987 x + x Mn 28 0.833092 0.193911 0.193875 x + x Mn 29 0.806019 0.620147 -0.001228 x + x Mn 30 0.204028 0.412399 0.412395 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74125902E+004 1.15924053E+001 45778.10 <-- SCF + 1 -8.74312843E+004 1.15920985E+001 6.23137949E-001 45915.70 <-- SCF + 2 -8.74314099E+004 1.15891240E+001 4.18819202E-003 46073.07 <-- SCF + 3 -8.74314103E+004 1.15889999E+001 1.08283372E-005 46254.78 <-- SCF + 4 -8.74314103E+004 1.15890160E+001 1.11315625E-006 46436.13 <-- SCF + 5 -8.74314103E+004 1.15890324E+001 1.02847434E-006 46617.82 <-- SCF + 6 -8.74314104E+004 1.15890394E+001 7.54560831E-007 46799.32 <-- SCF + 7 -8.74314104E+004 1.15890451E+001 6.66655000E-007 46980.96 <-- SCF + 8 -8.74314104E+004 1.15890471E+001 5.22642829E-007 47162.79 <-- SCF + 9 -8.74314104E+004 1.15890483E+001 4.57018586E-007 47344.18 <-- SCF + 10 -8.74314104E+004 1.15889538E+001 1.53767042E-006 47527.97 <-- SCF + 11 -8.74314105E+004 1.15889423E+001 3.63071207E-007 47709.52 <-- SCF + 12 -8.74314105E+004 1.15889210E+001 3.17341135E-007 47889.63 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.51345 hbar/2 +Integrated |Spin Density| = 16.8591 hbar/2 + +Final energy, E = -87430.66823727 eV +Final free energy (E-TS) = -87431.41046816 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.03935272 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.02698 -0.03280 -0.02856 * + * Mn 2 -0.01161 0.00373 -0.00558 * + * Mn 3 0.00445 0.00731 0.02891 * + * Mn 4 0.03337 0.00999 0.00739 * + * Mn 5 -0.04881 -0.06204 -0.04604 * + * Mn 6 0.01480 0.03036 0.01389 * + * Mn 7 -0.00146 -0.01308 0.00112 * + * Mn 8 0.00539 -0.01829 0.00322 * + * Mn 9 -0.00227 0.04766 -0.00390 * + * Mn 10 -0.00559 -0.04877 0.00063 * + * Mn 11 -0.00237 0.00038 -0.05374 * + * Mn 12 -0.01343 0.00204 0.00382 * + * Mn 13 0.00994 0.00876 -0.02064 * + * Mn 14 -0.01272 0.00829 0.00652 * + * Mn 15 -0.00681 -0.00484 0.04706 * + * Mn 16 -0.05249 -0.00371 -0.00166 * + * Mn 17 0.00747 0.00857 -0.01535 * + * Mn 18 0.04725 -0.00411 -0.00545 * + * Mn 19 0.01772 0.00067 0.00449 * + * Mn 20 0.00008 0.00108 0.01991 * + * Mn 21 -0.01614 0.04714 -0.00874 * + * Mn 22 -0.01508 0.01798 -0.01736 * + * Mn 23 -0.01142 -0.01496 0.00824 * + * Mn 24 -0.01081 0.01468 0.00797 * + * Mn 25 0.01265 0.01931 -0.00184 * + * Mn 26 -0.00793 0.00718 0.01902 * + * Mn 27 0.00077 -0.00935 0.05470 * + * Mn 28 0.01440 -0.01435 -0.01317 * + * Mn 29 0.02194 0.01456 -0.00000 * + * Mn 30 0.05571 -0.02337 -0.00488 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.049717 | -87431.405369 | <-- min LBFGS + | trial step | 1.000000 | 0.045633 | -87431.406193 | <-- min LBFGS + | line step | 12.173503 | -0.001089 | -87431.410472 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 11 with enthalpy= -8.74314105E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 1.701188E-004 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 9.137991E-002 | 5.000000E-002 | eV/A | No | <-- LBFGS + | |dR|max | 1.077971E-002 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 12 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.014583 | -87431.410472 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 12 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.129926 0.130281 0.130339 x + x Mn 2 -0.115988 -0.116404 -0.116335 x + x Mn 3 0.006304 0.006411 0.370501 x + x Mn 4 0.370153 0.006318 0.006294 x + x Mn 5 0.599926 0.600321 0.600225 x + x Mn 6 0.006439 0.370688 0.006494 x + x Mn 7 0.317335 0.007892 0.619626 x + x Mn 8 0.619477 0.007763 0.317329 x + x Mn 9 0.399758 0.735605 0.399798 x + x Mn 10 0.690175 0.278215 0.690283 x + x Mn 11 0.690160 0.690238 0.278243 x + x Mn 12 0.007757 0.317215 0.619277 x + x Mn 13 0.619237 0.317241 0.007672 x + x Mn 14 0.007792 0.619187 0.317170 x + x Mn 15 0.399668 0.399658 0.735331 x + x Mn 16 0.278326 0.690323 0.690295 x + x Mn 17 0.317234 0.619352 0.007858 x + x Mn 18 0.735042 0.399538 0.399633 x + x Mn 19 0.805967 -0.001159 0.620127 x + x Mn 20 0.620189 -0.001118 0.806095 x + x Mn 21 0.412154 0.203839 0.412389 x + x Mn 22 0.193765 0.833252 0.193833 x + x Mn 23 0.193856 0.193944 0.833328 x + x Mn 24 -0.001069 0.806182 0.620069 x + x Mn 25 0.620204 0.806158 -0.001060 x + x Mn 26 -0.001154 0.620054 0.806067 x + x Mn 27 0.412134 0.412397 0.203994 x + x Mn 28 0.833112 0.193893 0.193858 x + x Mn 29 0.805947 0.620115 -0.001176 x + x Mn 30 0.204027 0.412452 0.412445 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74299967E+004 1.15875393E+001 47907.36 <-- SCF + 1 -8.74314087E+004 1.15888363E+001 4.70644985E-002 48031.61 <-- SCF + 2 -8.74314106E+004 1.15889494E+001 6.54834152E-005 48195.21 <-- SCF + 3 -8.74314106E+004 1.15889496E+001 2.75261895E-007 48375.11 <-- SCF + 4 -8.74314106E+004 1.15889479E+001 8.36424701E-008 48555.73 <-- SCF + 5 -8.74314106E+004 1.15889454E+001 7.92302051E-008 48739.18 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.51432 hbar/2 +Integrated |Spin Density| = 16.8720 hbar/2 + +Final energy, E = -87430.66852248 eV +Final free energy (E-TS) = -87431.41064618 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.03958433 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.03128 -0.03586 -0.03311 * + * Mn 2 -0.02429 -0.00966 -0.01925 * + * Mn 3 0.00096 0.00367 0.02407 * + * Mn 4 0.02785 0.00619 0.00388 * + * Mn 5 -0.02944 -0.04371 -0.02710 * + * Mn 6 0.01070 0.02457 0.01035 * + * Mn 7 0.00088 -0.01194 0.00088 * + * Mn 8 0.00522 -0.01704 0.00522 * + * Mn 9 -0.00573 0.05000 -0.00724 * + * Mn 10 -0.00055 -0.04558 0.00570 * + * Mn 11 0.00387 0.00513 -0.05085 * + * Mn 12 -0.01339 0.00388 0.00283 * + * Mn 13 0.00882 0.00977 -0.02056 * + * Mn 14 -0.01249 0.00838 0.00906 * + * Mn 15 -0.01178 -0.00892 0.04847 * + * Mn 16 -0.04903 0.00206 0.00479 * + * Mn 17 0.00935 0.00872 -0.01501 * + * Mn 18 0.04909 -0.00809 -0.01111 * + * Mn 19 0.00906 0.01529 0.00210 * + * Mn 20 -0.00275 0.01590 0.01065 * + * Mn 21 -0.01496 0.04307 -0.00770 * + * Mn 22 -0.01681 0.01473 -0.01892 * + * Mn 23 -0.01510 -0.01803 0.00525 * + * Mn 24 0.00607 0.00593 0.00712 * + * Mn 25 0.01106 0.01007 0.01450 * + * Mn 26 0.00743 0.00499 0.00945 * + * Mn 27 0.00304 -0.00733 0.05039 * + * Mn 28 0.01056 -0.01707 -0.01704 * + * Mn 29 0.01263 0.01158 0.01546 * + * Mn 30 0.05102 -0.02069 -0.00228 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.014583 | -87431.410472 | <-- min LBFGS + | trial step | 1.000000 | 0.003379 | -87431.410650 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 12 with enthalpy= -8.74314107E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 5.934089E-006 | 2.000000E-005 | eV | Yes | <-- LBFGS + | |F|max | 5.925403E-002 | 5.000000E-002 | eV/A | No | <-- LBFGS + | |dR|max | 1.557938E-003 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 13 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.018645 | -87431.410650 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 13 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.129923 0.130281 0.130336 x + x Mn 2 -0.115973 -0.116396 -0.116322 x + x Mn 3 0.006315 0.006423 0.370509 x + x Mn 4 0.370163 0.006332 0.006309 x + x Mn 5 0.599835 0.600236 0.600134 x + x Mn 6 0.006456 0.370704 0.006511 x + x Mn 7 0.317330 0.007882 0.619620 x + x Mn 8 0.619470 0.007756 0.317324 x + x Mn 9 0.399795 0.735642 0.399836 x + x Mn 10 0.690149 0.278187 0.690255 x + x Mn 11 0.690134 0.690213 0.278218 x + x Mn 12 0.007748 0.317209 0.619270 x + x Mn 13 0.619230 0.317234 0.007667 x + x Mn 14 0.007788 0.619182 0.317166 x + x Mn 15 0.399704 0.399693 0.735362 x + x Mn 16 0.278299 0.690297 0.690267 x + x Mn 17 0.317229 0.619347 0.007855 x + x Mn 18 0.735074 0.399574 0.399671 x + x Mn 19 0.805958 -0.001137 0.620124 x + x Mn 20 0.620188 -0.001097 0.806085 x + x Mn 21 0.412162 0.203813 0.412395 x + x Mn 22 0.193780 0.833247 0.193849 x + x Mn 23 0.193868 0.193958 0.833325 x + x Mn 24 -0.001045 0.806173 0.620063 x + x Mn 25 0.620202 0.806154 -0.001033 x + x Mn 26 -0.001130 0.620050 0.806058 x + x Mn 27 0.412141 0.412409 0.203975 x + x Mn 28 0.833109 0.193908 0.193873 x + x Mn 29 0.805942 0.620115 -0.001149 x + x Mn 30 0.204002 0.412463 0.412449 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74312182E+004 1.15884635E+001 48756.96 <-- SCF + 1 -8.74314105E+004 1.15889386E+001 6.40903528E-003 48883.80 <-- SCF + 2 -8.74314108E+004 1.15889914E+001 8.83250930E-006 49064.94 <-- SCF + 3 -8.74314108E+004 1.15889920E+001 8.56281337E-008 49244.66 <-- SCF + 4 -8.74314108E+004 1.15889913E+001 4.86751568E-008 49425.66 <-- SCF + 5 -8.74314108E+004 1.15889894E+001 5.10794844E-008 49609.12 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.51521 hbar/2 +Integrated |Spin Density| = 16.8857 hbar/2 + +Final energy, E = -87430.66873122 eV +Final free energy (E-TS) = -87431.41075939 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.03974531 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.03103 -0.03549 -0.03294 * + * Mn 2 -0.02872 -0.01395 -0.02395 * + * Mn 3 0.00025 0.00286 0.02333 * + * Mn 4 0.02694 0.00526 0.00340 * + * Mn 5 -0.02290 -0.03704 -0.02049 * + * Mn 6 0.01009 0.02344 0.00982 * + * Mn 7 0.00186 -0.01163 0.00043 * + * Mn 8 0.00487 -0.01669 0.00614 * + * Mn 9 -0.00684 0.04956 -0.00841 * + * Mn 10 0.00211 -0.04266 0.00828 * + * Mn 11 0.00615 0.00762 -0.04832 * + * Mn 12 -0.01337 0.00434 0.00234 * + * Mn 13 0.00833 0.01002 -0.02060 * + * Mn 14 -0.01269 0.00785 0.00926 * + * Mn 15 -0.01339 -0.01021 0.04791 * + * Mn 16 -0.04617 0.00464 0.00733 * + * Mn 17 0.00942 0.00821 -0.01529 * + * Mn 18 0.04878 -0.00953 -0.01281 * + * Mn 19 0.00654 0.01974 0.00139 * + * Mn 20 -0.00352 0.02019 0.00806 * + * Mn 21 -0.01423 0.03881 -0.00676 * + * Mn 22 -0.01754 0.01212 -0.01973 * + * Mn 23 -0.01615 -0.01909 0.00350 * + * Mn 24 0.01057 0.00331 0.00639 * + * Mn 25 0.01011 0.00737 0.01889 * + * Mn 26 0.01158 0.00406 0.00660 * + * Mn 27 0.00368 -0.00611 0.04616 * + * Mn 28 0.00870 -0.01823 -0.01801 * + * Mn 29 0.00977 0.01076 0.01947 * + * Mn 30 0.04679 -0.01958 -0.00141 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.018645 | -87431.410650 | <-- min LBFGS + | trial step | 1.000000 | 0.014989 | -87431.410763 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: improving iteration 13 with line minimization (lambda= 5.100396) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.129908 0.130281 0.130325 x + x Mn 2 -0.115909 -0.116364 -0.116272 x + x Mn 3 0.006362 0.006472 0.370543 x + x Mn 4 0.370203 0.006391 0.006368 x + x Mn 5 0.599463 0.599889 0.599762 x + x Mn 6 0.006526 0.370769 0.006582 x + x Mn 7 0.317313 0.007841 0.619595 x + x Mn 8 0.619443 0.007727 0.317303 x + x Mn 9 0.399949 0.735794 0.399993 x + x Mn 10 0.690042 0.278072 0.690140 x + x Mn 11 0.690029 0.690110 0.278115 x + x Mn 12 0.007712 0.317183 0.619239 x + x Mn 13 0.619201 0.317208 0.007649 x + x Mn 14 0.007774 0.619163 0.317151 x + x Mn 15 0.399855 0.399837 0.735487 x + x Mn 16 0.278189 0.690187 0.690151 x + x Mn 17 0.317212 0.619325 0.007840 x + x Mn 18 0.735208 0.399721 0.399824 x + x Mn 19 0.805925 -0.001047 0.620111 x + x Mn 20 0.620180 -0.001008 0.806046 x + x Mn 21 0.412194 0.203706 0.412420 x + x Mn 22 0.193844 0.833225 0.193915 x + x Mn 23 0.193917 0.194012 0.833314 x + x Mn 24 -0.000949 0.806137 0.620038 x + x Mn 25 0.620196 0.806138 -0.000922 x + x Mn 26 -0.001031 0.620033 0.806019 x + x Mn 27 0.412171 0.412462 0.203901 x + x Mn 28 0.833097 0.193968 0.193932 x + x Mn 29 0.805925 0.620113 -0.001037 x + x Mn 30 0.203899 0.412510 0.412466 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74291461E+004 1.15871650E+001 49626.87 <-- SCF + 1 -8.74314077E+004 1.15890280E+001 7.53874793E-002 49751.05 <-- SCF + 2 -8.74314109E+004 1.15891859E+001 1.08179451E-004 49920.90 <-- SCF + 3 -8.74314110E+004 1.15891954E+001 2.96062691E-007 50101.42 <-- SCF + 4 -8.74314110E+004 1.15891995E+001 6.73001369E-008 50282.24 <-- SCF + 5 -8.74314110E+004 1.15891918E+001 6.01708869E-008 50465.73 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.52285 hbar/2 +Integrated |Spin Density| = 16.9202 hbar/2 + +Final energy, E = -87430.66947914 eV +Final free energy (E-TS) = -87431.41095699 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.04021806 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.02978 -0.03345 -0.03178 * + * Mn 2 -0.04637 -0.03163 -0.04187 * + * Mn 3 -0.00208 0.00119 0.02132 * + * Mn 4 0.02399 0.00304 0.00095 * + * Mn 5 0.00381 -0.01094 0.00601 * + * Mn 6 0.00793 0.02019 0.00759 * + * Mn 7 0.00441 -0.01210 -0.00042 * + * Mn 8 0.00387 -0.01642 0.00775 * + * Mn 9 -0.01245 0.04740 -0.01373 * + * Mn 10 0.01263 -0.03166 0.01804 * + * Mn 11 0.01610 0.01738 -0.03832 * + * Mn 12 -0.01414 0.00681 0.00143 * + * Mn 13 0.00695 0.01133 -0.02033 * + * Mn 14 -0.01340 0.00649 0.01131 * + * Mn 15 -0.01904 -0.01565 0.04504 * + * Mn 16 -0.03511 0.01535 0.01772 * + * Mn 17 0.01129 0.00691 -0.01545 * + * Mn 18 0.04701 -0.01607 -0.01936 * + * Mn 19 -0.00414 0.03684 -0.00277 * + * Mn 20 -0.00748 0.03753 -0.00280 * + * Mn 21 -0.00978 0.01989 -0.00258 * + * Mn 22 -0.02132 0.00352 -0.02341 * + * Mn 23 -0.02075 -0.02339 -0.00384 * + * Mn 24 0.02847 -0.00750 0.00271 * + * Mn 25 0.00536 -0.00379 0.03594 * + * Mn 26 0.02936 0.00088 -0.00466 * + * Mn 27 0.00721 -0.00202 0.02859 * + * Mn 28 0.00083 -0.02297 -0.02254 * + * Mn 29 -0.00167 0.00686 0.03600 * + * Mn 30 0.02829 -0.01403 0.00346 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.018645 | -87431.410650 | <-- min LBFGS + | trial step | 1.000000 | 0.014989 | -87431.410763 | <-- min LBFGS + | line step | 5.100396 | 0.000077 | -87431.410961 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 13 with enthalpy= -8.74314110E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 1.036005E-005 | 2.000000E-005 | eV | Yes | <-- LBFGS + | |F|max | 7.002972E-002 | 5.000000E-002 | eV/A | No | <-- LBFGS + | |dR|max | 3.382965E-003 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 14 ... +================================================================================ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.035403 | -87431.410961 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 14 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.129820 0.130199 0.130238 x + x Mn 2 -0.115980 -0.116457 -0.116352 x + x Mn 3 0.006355 0.006460 0.370510 x + x Mn 4 0.370173 0.006385 0.006365 x + x Mn 5 0.599403 0.599852 0.599702 x + x Mn 6 0.006530 0.370762 0.006586 x + x Mn 7 0.317319 0.007863 0.619607 x + x Mn 8 0.619453 0.007758 0.317307 x + x Mn 9 0.400013 0.735779 0.400058 x + x Mn 10 0.689992 0.278076 0.690085 x + x Mn 11 0.689971 0.690052 0.278124 x + x Mn 12 0.007739 0.317187 0.619247 x + x Mn 13 0.619210 0.317211 0.007689 x + x Mn 14 0.007816 0.619178 0.317162 x + x Mn 15 0.399915 0.399892 0.735458 x + x Mn 16 0.278196 0.690131 0.690093 x + x Mn 17 0.317221 0.619338 0.007884 x + x Mn 18 0.735180 0.399776 0.399885 x + x Mn 19 0.805987 -0.001034 0.620154 x + x Mn 20 0.620227 -0.000998 0.806105 x + x Mn 21 0.412176 0.203628 0.412397 x + x Mn 22 0.193869 0.833167 0.193941 x + x Mn 23 0.193932 0.194031 0.833259 x + x Mn 24 -0.000930 0.806199 0.620067 x + x Mn 25 0.620241 0.806214 -0.000893 x + x Mn 26 -0.001011 0.620067 0.806079 x + x Mn 27 0.412166 0.412472 0.203852 x + x Mn 28 0.833040 0.193990 0.193953 x + x Mn 29 0.806000 0.620161 -0.001006 x + x Mn 30 0.203827 0.412512 0.412445 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74311517E+004 1.15892469E+001 50483.49 <-- SCF + 1 -8.74314109E+004 1.15892323E+001 8.64205212E-003 50636.41 <-- SCF + 2 -8.74314113E+004 1.15892385E+001 1.24851981E-005 50797.44 <-- SCF + 3 -8.74314113E+004 1.15892388E+001 7.53859208E-008 50978.82 <-- SCF + 4 -8.74314113E+004 1.15892386E+001 5.30016266E-008 51159.93 <-- SCF + 5 -8.74314113E+004 1.15892305E+001 5.07000057E-008 51343.46 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.52856 hbar/2 +Integrated |Spin Density| = 16.9328 hbar/2 + +Final energy, E = -87430.66997635 eV +Final free energy (E-TS) = -87431.41132881 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.04065258 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.02788 -0.03193 -0.02977 * + * Mn 2 -0.04215 -0.02648 -0.03749 * + * Mn 3 -0.00112 0.00146 0.02062 * + * Mn 4 0.02283 0.00311 0.00159 * + * Mn 5 0.00315 -0.01111 0.00496 * + * Mn 6 0.00800 0.01894 0.00785 * + * Mn 7 0.00259 -0.00827 -0.00015 * + * Mn 8 0.00360 -0.01213 0.00533 * + * Mn 9 -0.00985 0.04403 -0.01101 * + * Mn 10 0.01351 -0.02262 0.01819 * + * Mn 11 0.01626 0.01764 -0.02829 * + * Mn 12 -0.01100 0.00423 0.00115 * + * Mn 13 0.00606 0.00770 -0.01626 * + * Mn 14 -0.01000 0.00567 0.00797 * + * Mn 15 -0.01698 -0.01311 0.04163 * + * Mn 16 -0.02529 0.01638 0.01793 * + * Mn 17 0.00777 0.00599 -0.01162 * + * Mn 18 0.04419 -0.01395 -0.01778 * + * Mn 19 -0.00154 0.02927 -0.00273 * + * Mn 20 -0.00738 0.02976 -0.00012 * + * Mn 21 -0.00863 0.00935 -0.00182 * + * Mn 22 -0.01899 0.00232 -0.02087 * + * Mn 23 -0.01852 -0.02111 -0.00353 * + * Mn 24 0.02169 -0.00441 0.00156 * + * Mn 25 0.00377 -0.00089 0.02795 * + * Mn 26 0.02179 0.00015 -0.00227 * + * Mn 27 0.00628 -0.00206 0.01662 * + * Mn 28 0.00066 -0.02073 -0.02030 * + * Mn 29 0.00041 0.00563 0.02748 * + * Mn 30 0.01675 -0.01283 0.00317 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.035403 | -87431.410961 | <-- min LBFGS + | trial step | 1.000000 | 0.029642 | -87431.411333 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: improving iteration 14 with line minimization (lambda= 6.145538) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.129365 0.129778 0.129793 x + x Mn 2 -0.116344 -0.116939 -0.116761 x + x Mn 3 0.006318 0.006402 0.370343 x + x Mn 4 0.370020 0.006358 0.006348 x + x Mn 5 0.599092 0.599662 0.599396 x + x Mn 6 0.006548 0.370728 0.006610 x + x Mn 7 0.317348 0.007976 0.619672 x + x Mn 8 0.619501 0.007920 0.317330 x + x Mn 9 0.400340 0.735704 0.400395 x + x Mn 10 0.689737 0.278094 0.689797 x + x Mn 11 0.689674 0.689758 0.278169 x + x Mn 12 0.007880 0.317207 0.619288 x + x Mn 13 0.619255 0.317227 0.007899 x + x Mn 14 0.008034 0.619256 0.317216 x + x Mn 15 0.400220 0.400173 0.735307 x + x Mn 16 0.278231 0.689847 0.689791 x + x Mn 17 0.317269 0.619406 0.008106 x + x Mn 18 0.735034 0.400062 0.400194 x + x Mn 19 0.806305 -0.000967 0.620372 x + x Mn 20 0.620470 -0.000945 0.806408 x + x Mn 21 0.412085 0.203231 0.412278 x + x Mn 22 0.193997 0.832866 0.194079 x + x Mn 23 0.194009 0.194126 0.832976 x + x Mn 24 -0.000829 0.806515 0.620213 x + x Mn 25 0.620471 0.806608 -0.000749 x + x Mn 26 -0.000908 0.620245 0.806385 x + x Mn 27 0.412141 0.412524 0.203595 x + x Mn 28 0.832744 0.194103 0.194062 x + x Mn 29 0.806387 0.620407 -0.000849 x + x Mn 30 0.203455 0.412523 0.412335 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74274885E+004 1.15898546E+001 51361.27 <-- SCF + 1 -8.74314074E+004 1.15894814E+001 1.30631228E-001 51523.94 <-- SCF + 2 -8.74314122E+004 1.15894598E+001 1.59100437E-004 51676.94 <-- SCF + 3 -8.74314122E+004 1.15894629E+001 4.54160121E-007 51858.75 <-- SCF + 4 -8.74314122E+004 1.15894635E+001 1.07451047E-007 52040.24 <-- SCF + 5 -8.74314122E+004 1.15894372E+001 1.58455461E-007 52224.18 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.54711 hbar/2 +Integrated |Spin Density| = 16.9539 hbar/2 + +Final energy, E = -87430.67131183 eV +Final free energy (E-TS) = -87431.41218415 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.04174799 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.01708 -0.02334 -0.01843 * + * Mn 2 -0.02021 -0.00212 -0.01397 * + * Mn 3 0.00390 0.00390 0.01674 * + * Mn 4 0.01639 0.00416 0.00446 * + * Mn 5 0.00007 -0.00977 -0.00051 * + * Mn 6 0.00731 0.01227 0.00748 * + * Mn 7 -0.00763 0.01035 0.00267 * + * Mn 8 0.00331 0.00929 -0.00848 * + * Mn 9 0.00093 0.02807 0.00034 * + * Mn 10 0.01835 0.02366 0.01863 * + * Mn 11 0.01748 0.01974 0.02408 * + * Mn 12 0.00523 -0.00824 0.00076 * + * Mn 13 0.00219 -0.01031 0.00595 * + * Mn 14 0.00883 0.00159 -0.00918 * + * Mn 15 -0.00598 -0.00107 0.02439 * + * Mn 16 0.02546 0.02229 0.01915 * + * Mn 17 -0.01002 0.00142 0.01010 * + * Mn 18 0.03010 -0.00455 -0.00920 * + * Mn 19 0.01233 -0.00993 -0.00331 * + * Mn 20 -0.00687 -0.01008 0.01427 * + * Mn 21 -0.00109 -0.04444 0.00251 * + * Mn 22 -0.00703 -0.00270 -0.00772 * + * Mn 23 -0.00696 -0.00920 -0.00161 * + * Mn 24 -0.01423 0.01075 -0.00575 * + * Mn 25 -0.00618 0.01339 -0.01423 * + * Mn 26 -0.01719 -0.00360 0.01025 * + * Mn 27 -0.00003 -0.00382 -0.04420 * + * Mn 28 0.00006 -0.00929 -0.00832 * + * Mn 29 0.01118 -0.00136 -0.01729 * + * Mn 30 -0.04260 -0.00707 0.00041 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.035403 | -87431.410961 | <-- min LBFGS + | trial step | 1.000000 | 0.029642 | -87431.411333 | <-- min LBFGS + | line step | 6.145538 | -0.000124 | -87431.412188 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 14 with enthalpy= -8.74314122E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 4.090543E-005 | 2.000000E-005 | eV | No | <-- LBFGS + | |F|max | 4.452164E-002 | 5.000000E-002 | eV/A | Yes | <-- LBFGS + | |dR|max | 3.961947E-003 | 1.000000E-003 | A | No | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + +================================================================================ + Starting LBFGS iteration 15 ... +================================================================================ + +Writing analysis data to Mn.castep_bin + +Writing model to Mn.check + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.005940 | -87431.412188 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + +-------------------------------------------------------------------------------- + LBFGS: starting iteration 15 with trial guess (lambda= 1.000000) +-------------------------------------------------------------------------------- + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.129260 0.129678 0.129689 x + x Mn 2 -0.116415 -0.117022 -0.116838 x + x Mn 3 0.006217 0.006300 0.370258 x + x Mn 4 0.369929 0.006252 0.006241 x + x Mn 5 0.599100 0.599683 0.599410 x + x Mn 6 0.006451 0.370653 0.006512 x + x Mn 7 0.317404 0.007999 0.619730 x + x Mn 8 0.619555 0.007943 0.317384 x + x Mn 9 0.400419 0.735697 0.400475 x + x Mn 10 0.689718 0.278050 0.689780 x + x Mn 11 0.689655 0.689741 0.278128 x + x Mn 12 0.007902 0.317257 0.619335 x + x Mn 13 0.619306 0.317279 0.007921 x + x Mn 14 0.008059 0.619304 0.317268 x + x Mn 15 0.400296 0.400246 0.735294 x + x Mn 16 0.278192 0.689827 0.689772 x + x Mn 17 0.317322 0.619455 0.008131 x + x Mn 18 0.735018 0.400134 0.400270 x + x Mn 19 0.806311 -0.000961 0.620368 x + x Mn 20 0.620468 -0.000940 0.806415 x + x Mn 21 0.412052 0.203225 0.412247 x + x Mn 22 0.194078 0.832883 0.194158 x + x Mn 23 0.194088 0.194207 0.832994 x + x Mn 24 -0.000820 0.806525 0.620209 x + x Mn 25 0.620468 0.806620 -0.000738 x + x Mn 26 -0.000901 0.620238 0.806392 x + x Mn 27 0.412111 0.412498 0.203592 x + x Mn 28 0.832762 0.194183 0.194142 x + x Mn 29 0.806394 0.620402 -0.000842 x + x Mn 30 0.203452 0.412495 0.412301 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + +------------------------------------------------------------------------ <-- SCF +SCF loop Energy Fermi Energy gain Timer <-- SCF + energy per atom (sec) <-- SCF +------------------------------------------------------------------------ <-- SCF +Initial -8.74310394E+004 1.15893917E+001 52255.06 <-- SCF + 1 -8.74314117E+004 1.15895040E+001 1.24114411E-002 52390.58 <-- SCF + 2 -8.74314122E+004 1.15894984E+001 1.75685184E-005 52554.30 <-- SCF + 3 -8.74314122E+004 1.15894936E+001 1.01695757E-007 52734.38 <-- SCF + 4 -8.74314122E+004 1.15894903E+001 4.73308947E-008 52915.88 <-- SCF + 5 -8.74314122E+004 1.15894772E+001 5.41920348E-008 53099.99 <-- SCF +------------------------------------------------------------------------ <-- SCF + +Integrated Spin Density = 6.55518 hbar/2 +Integrated |Spin Density| = 16.9580 hbar/2 + +Final energy, E = -87430.67145086 eV +Final free energy (E-TS) = -87431.41224965 eV +(energies not corrected for finite basis set) + +NB est. 0K energy (E-0.5TS) = -87431.04185026 eV + + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.01247 -0.01880 -0.01375 * + * Mn 2 -0.01930 -0.00067 -0.01316 * + * Mn 3 0.00626 0.00630 0.02249 * + * Mn 4 0.02234 0.00664 0.00715 * + * Mn 5 -0.00180 -0.01153 -0.00211 * + * Mn 6 0.00994 0.01785 0.01010 * + * Mn 7 -0.00674 0.00595 0.00219 * + * Mn 8 0.00295 0.00484 -0.00725 * + * Mn 9 0.00285 0.02243 0.00216 * + * Mn 10 0.01956 0.02189 0.02012 * + * Mn 11 0.01863 0.02117 0.02209 * + * Mn 12 0.00104 -0.00732 0.00022 * + * Mn 13 0.00186 -0.00915 0.00122 * + * Mn 14 0.00458 0.00108 -0.00815 * + * Mn 15 -0.00460 0.00058 0.01906 * + * Mn 16 0.02370 0.02345 0.02049 * + * Mn 17 -0.00905 0.00092 0.00571 * + * Mn 18 0.02464 -0.00279 -0.00760 * + * Mn 19 0.01203 -0.00726 -0.00153 * + * Mn 20 -0.00521 -0.00761 0.01400 * + * Mn 21 -0.00479 -0.04351 -0.00071 * + * Mn 22 -0.00902 -0.00585 -0.01001 * + * Mn 23 -0.00911 -0.01139 -0.00470 * + * Mn 24 -0.01200 0.01042 -0.00422 * + * Mn 25 -0.00468 0.01326 -0.01166 * + * Mn 26 -0.01514 -0.00216 0.00985 * + * Mn 27 -0.00348 -0.00682 -0.04331 * + * Mn 28 -0.00270 -0.01162 -0.01049 * + * Mn 29 0.01092 0.00045 -0.01494 * + * Mn 30 -0.04122 -0.01078 -0.00329 * + * * + ************************************************************************************ + + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | Step | lambda | F.delta' | enthalpy | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + | previous | 0.000000 | 0.005940 | -87431.412188 | <-- min LBFGS + | trial step | 1.000000 | 0.002268 | -87431.412254 | <-- min LBFGS + +------------+-------------+-------------+-----------------+ <-- min LBFGS + + LBFGS: finished iteration 15 with enthalpy= -8.74314123E+004 eV + + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | Parameter | value | tolerance | units | OK? | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + | dE/ion | 2.183432E-006 | 2.000000E-005 | eV | Yes | <-- LBFGS + | |F|max | 4.398101E-002 | 5.000000E-002 | eV/A | Yes | <-- LBFGS + | |dR|max | 7.666799E-004 | 1.000000E-003 | A | Yes | <-- LBFGS + +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS + + LBFGS: Geometry optimization completed successfully. + +================================================================================ + LBFGS: Final Configuration: +================================================================================ + + ------------------------------- + Cell Contents + ------------------------------- + + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + x Element Atom Fractional coordinates of atoms x + x Number u v w x + x---------------------------------------------------------------x + x Mn 1 0.129260 0.129678 0.129689 x + x Mn 2 -0.116415 -0.117022 -0.116838 x + x Mn 3 0.006217 0.006300 0.370258 x + x Mn 4 0.369929 0.006252 0.006241 x + x Mn 5 0.599100 0.599683 0.599410 x + x Mn 6 0.006451 0.370653 0.006512 x + x Mn 7 0.317404 0.007999 0.619730 x + x Mn 8 0.619555 0.007943 0.317384 x + x Mn 9 0.400419 0.735697 0.400475 x + x Mn 10 0.689718 0.278050 0.689780 x + x Mn 11 0.689655 0.689741 0.278128 x + x Mn 12 0.007902 0.317257 0.619335 x + x Mn 13 0.619306 0.317279 0.007921 x + x Mn 14 0.008059 0.619304 0.317268 x + x Mn 15 0.400296 0.400246 0.735294 x + x Mn 16 0.278192 0.689827 0.689772 x + x Mn 17 0.317322 0.619455 0.008131 x + x Mn 18 0.735018 0.400134 0.400270 x + x Mn 19 0.806311 -0.000961 0.620368 x + x Mn 20 0.620468 -0.000940 0.806415 x + x Mn 21 0.412052 0.203225 0.412247 x + x Mn 22 0.194078 0.832883 0.194158 x + x Mn 23 0.194088 0.194207 0.832994 x + x Mn 24 -0.000820 0.806525 0.620209 x + x Mn 25 0.620468 0.806620 -0.000738 x + x Mn 26 -0.000901 0.620238 0.806392 x + x Mn 27 0.412111 0.412498 0.203592 x + x Mn 28 0.832762 0.194183 0.194142 x + x Mn 29 0.806394 0.620402 -0.000842 x + x Mn 30 0.203452 0.412495 0.412301 x + xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx + + + LBFGS: Final Enthalpy = -8.74314123E+004 eV + LBFGS: Final <frequency> = 299.68568 cm-1 + + ********************************************************** + *** There were at least 1 warnings during this run *** + *** => please check the whole of this file carefully! *** + ********************************************************** + + ************************************** Forces ************************************** + * * + * Cartesian components (eV/A) * + * -------------------------------------------------------------------------------- * + * x y z * + * * + * Mn 1 -0.01247 -0.01880 -0.01375 * + * Mn 2 -0.01930 -0.00067 -0.01316 * + * Mn 3 0.00626 0.00630 0.02249 * + * Mn 4 0.02234 0.00664 0.00715 * + * Mn 5 -0.00180 -0.01153 -0.00211 * + * Mn 6 0.00994 0.01785 0.01010 * + * Mn 7 -0.00674 0.00595 0.00219 * + * Mn 8 0.00295 0.00484 -0.00725 * + * Mn 9 0.00285 0.02243 0.00216 * + * Mn 10 0.01956 0.02189 0.02012 * + * Mn 11 0.01863 0.02117 0.02209 * + * Mn 12 0.00104 -0.00732 0.00022 * + * Mn 13 0.00186 -0.00915 0.00122 * + * Mn 14 0.00458 0.00108 -0.00815 * + * Mn 15 -0.00460 0.00058 0.01906 * + * Mn 16 0.02370 0.02345 0.02049 * + * Mn 17 -0.00905 0.00092 0.00571 * + * Mn 18 0.02464 -0.00279 -0.00760 * + * Mn 19 0.01203 -0.00726 -0.00153 * + * Mn 20 -0.00521 -0.00761 0.01400 * + * Mn 21 -0.00479 -0.04351 -0.00071 * + * Mn 22 -0.00902 -0.00585 -0.01001 * + * Mn 23 -0.00911 -0.01139 -0.00470 * + * Mn 24 -0.01200 0.01042 -0.00422 * + * Mn 25 -0.00468 0.01326 -0.01166 * + * Mn 26 -0.01514 -0.00216 0.00985 * + * Mn 27 -0.00348 -0.00682 -0.04331 * + * Mn 28 -0.00270 -0.01162 -0.01049 * + * Mn 29 0.01092 0.00045 -0.01494 * + * Mn 30 -0.04122 -0.01078 -0.00329 * + * * + ************************************************************************************ + + ***************** Stress Tensor ***************** + * * + * Cartesian components (GPa) * + * --------------------------------------------- * + * x y z * + * * + * x -17.784980 -1.327631 -1.320542 * + * y -1.327631 -17.721855 -1.306493 * + * z -1.320542 -1.306493 -17.742115 * + * * + * Pressure: 17.7497 * + * * + ************************************************* + + Pseudo atomic calculation performed for Mn 3s2 3p6 3d5 4s2 + + Converged in 40 iterations to a total energy of -2904.6117 eV +Charge spilling parameter for spin component 1 = 0.06% +Charge spilling parameter for spin component 2 = 0.07% + + Orbital Populations + --------------------------------------------------------------- + Ion Atom Orbital Up Down Spin + --------------------------------------------------------------- + Mn 1 S 1.004 1.003 0.001 + Mn 1 Px 1.006 1.006 -0.000 + Mn 1 Py 1.006 1.006 -0.000 + Mn 1 Pz 1.006 1.006 -0.000 + Mn 1 Dzz 0.589 0.624 -0.035 + Mn 1 Dzy 0.561 0.549 0.012 + Mn 1 Dzx 0.561 0.550 0.011 + Mn 1 Dxx-yy 0.589 0.625 -0.036 + Mn 1 Dxy 0.562 0.549 0.013 + Mn 1 S 0.120 0.165 -0.046 + Mn 1 Px 0.168 0.193 -0.025 + Mn 1 Py 0.167 0.193 -0.026 + Mn 1 Pz 0.168 0.193 -0.025 + Mn 2 S 1.004 1.002 0.001 + Mn 2 Px 1.003 1.003 0.000 + Mn 2 Py 1.003 1.003 0.000 + Mn 2 Pz 1.003 1.003 0.000 + Mn 2 Dzz 0.525 0.563 -0.038 + Mn 2 Dzy 0.566 0.628 -0.061 + Mn 2 Dzx 0.566 0.629 -0.062 + Mn 2 Dxx-yy 0.525 0.562 -0.037 + Mn 2 Dxy 0.567 0.628 -0.061 + Mn 2 S 0.112 0.129 -0.017 + Mn 2 Px 0.172 0.187 -0.015 + Mn 2 Py 0.173 0.187 -0.014 + Mn 2 Pz 0.172 0.187 -0.015 + Mn 3 S 0.999 1.003 -0.004 + Mn 3 Px 1.001 1.003 -0.003 + Mn 3 Py 1.001 1.003 -0.003 + Mn 3 Pz 1.001 1.003 -0.003 + Mn 3 Dzz 0.771 0.378 0.394 + Mn 3 Dzy 0.801 0.284 0.518 + Mn 3 Dzx 0.800 0.284 0.516 + Mn 3 Dxx-yy 0.764 0.399 0.365 + Mn 3 Dxy 0.825 0.259 0.566 + Mn 3 S 0.133 0.035 0.099 + Mn 3 Px 0.174 0.134 0.040 + Mn 3 Py 0.173 0.134 0.039 + Mn 3 Pz 0.170 0.129 0.041 + Mn 4 S 0.999 1.003 -0.004 + Mn 4 Px 1.001 1.003 -0.003 + Mn 4 Py 1.001 1.003 -0.003 + Mn 4 Pz 1.001 1.003 -0.003 + Mn 4 Dzz 0.767 0.392 0.375 + Mn 4 Dzy 0.825 0.259 0.567 + Mn 4 Dzx 0.800 0.283 0.517 + Mn 4 Dxx-yy 0.769 0.383 0.386 + Mn 4 Dxy 0.802 0.283 0.519 + Mn 4 S 0.133 0.035 0.099 + Mn 4 Px 0.170 0.129 0.041 + Mn 4 Py 0.173 0.134 0.040 + Mn 4 Pz 0.174 0.134 0.040 + Mn 5 S 1.000 1.004 -0.004 + Mn 5 Px 1.001 1.004 -0.003 + Mn 5 Py 1.001 1.004 -0.003 + Mn 5 Pz 1.001 1.004 -0.003 + Mn 5 Dzz 0.723 0.368 0.356 + Mn 5 Dzy 0.759 0.392 0.367 + Mn 5 Dzx 0.756 0.391 0.365 + Mn 5 Dxx-yy 0.721 0.369 0.352 + Mn 5 Dxy 0.759 0.392 0.367 + Mn 5 S 0.094 0.011 0.084 + Mn 5 Px 0.166 0.135 0.031 + Mn 5 Py 0.165 0.135 0.031 + Mn 5 Pz 0.166 0.134 0.031 + Mn 6 S 0.999 1.003 -0.004 + Mn 6 Px 1.001 1.003 -0.003 + Mn 6 Py 1.001 1.003 -0.003 + Mn 6 Pz 1.001 1.003 -0.003 + Mn 6 Dzz 0.765 0.396 0.370 + Mn 6 Dzy 0.800 0.286 0.514 + Mn 6 Dzx 0.823 0.259 0.563 + Mn 6 Dxx-yy 0.769 0.384 0.385 + Mn 6 Dxy 0.800 0.285 0.514 + Mn 6 S 0.133 0.035 0.097 + Mn 6 Px 0.173 0.134 0.039 + Mn 6 Py 0.170 0.130 0.040 + Mn 6 Pz 0.173 0.134 0.039 + Mn 7 S 1.001 1.001 0.000 + Mn 7 Px 1.002 1.002 0.000 + Mn 7 Py 1.002 1.002 0.000 + Mn 7 Pz 1.002 1.002 0.000 + Mn 7 Dzz 0.572 0.614 -0.041 + Mn 7 Dzy 0.538 0.564 -0.026 + Mn 7 Dzx 0.538 0.579 -0.041 + Mn 7 Dxx-yy 0.554 0.634 -0.080 + Mn 7 Dxy 0.525 0.552 -0.027 + Mn 7 S 0.129 0.149 -0.020 + Mn 7 Px 0.172 0.180 -0.008 + Mn 7 Py 0.165 0.191 -0.026 + Mn 7 Pz 0.173 0.179 -0.005 + Mn 8 S 1.001 1.001 0.000 + Mn 8 Px 1.002 1.002 0.000 + Mn 8 Py 1.002 1.002 0.000 + Mn 8 Pz 1.002 1.002 0.000 + Mn 8 Dzz 0.578 0.612 -0.034 + Mn 8 Dzy 0.525 0.552 -0.028 + Mn 8 Dzx 0.538 0.579 -0.041 + Mn 8 Dxx-yy 0.548 0.637 -0.089 + Mn 8 Dxy 0.537 0.564 -0.027 + Mn 8 S 0.129 0.149 -0.020 + Mn 8 Px 0.173 0.179 -0.005 + Mn 8 Py 0.165 0.191 -0.026 + Mn 8 Pz 0.172 0.180 -0.008 + Mn 9 S 1.001 1.001 -0.000 + Mn 9 Px 1.002 1.002 -0.000 + Mn 9 Py 1.002 1.002 0.000 + Mn 9 Pz 1.002 1.002 -0.000 + Mn 9 Dzz 0.581 0.612 -0.032 + Mn 9 Dzy 0.553 0.561 -0.007 + Mn 9 Dzx 0.557 0.498 0.059 + Mn 9 Dxx-yy 0.566 0.625 -0.059 + Mn 9 Dxy 0.553 0.561 -0.007 + Mn 9 S 0.120 0.132 -0.012 + Mn 9 Px 0.163 0.165 -0.003 + Mn 9 Py 0.164 0.184 -0.019 + Mn 9 Pz 0.163 0.165 -0.003 + Mn 10 S 1.002 1.001 0.001 + Mn 10 Px 1.003 1.002 0.001 + Mn 10 Py 1.003 1.002 0.001 + Mn 10 Pz 1.003 1.002 0.001 + Mn 10 Dzz 0.560 0.634 -0.073 + Mn 10 Dzy 0.491 0.572 -0.081 + Mn 10 Dzx 0.510 0.635 -0.125 + Mn 10 Dxx-yy 0.555 0.660 -0.105 + Mn 10 Dxy 0.490 0.572 -0.082 + Mn 10 S 0.108 0.135 -0.027 + Mn 10 Px 0.169 0.179 -0.010 + Mn 10 Py 0.157 0.184 -0.027 + Mn 10 Pz 0.169 0.179 -0.010 + Mn 11 S 1.002 1.001 0.001 + Mn 11 Px 1.003 1.002 0.001 + Mn 11 Py 1.003 1.002 0.001 + Mn 11 Pz 1.003 1.002 0.001 + Mn 11 Dzz 0.552 0.673 -0.121 + Mn 11 Dzy 0.488 0.572 -0.084 + Mn 11 Dzx 0.489 0.574 -0.085 + Mn 11 Dxx-yy 0.565 0.619 -0.054 + Mn 11 Dxy 0.506 0.641 -0.135 + Mn 11 S 0.107 0.136 -0.029 + Mn 11 Px 0.168 0.180 -0.011 + Mn 11 Py 0.169 0.179 -0.010 + Mn 11 Pz 0.157 0.185 -0.028 + Mn 12 S 1.001 1.001 0.001 + Mn 12 Px 1.003 1.002 0.000 + Mn 12 Py 1.002 1.002 0.000 + Mn 12 Pz 1.003 1.002 0.001 + Mn 12 Dzz 0.560 0.625 -0.065 + Mn 12 Dzy 0.515 0.606 -0.091 + Mn 12 Dzx 0.518 0.581 -0.063 + Mn 12 Dxx-yy 0.550 0.640 -0.090 + Mn 12 Dxy 0.504 0.570 -0.066 + Mn 12 S 0.126 0.152 -0.026 + Mn 12 Px 0.163 0.192 -0.029 + Mn 12 Py 0.172 0.181 -0.009 + Mn 12 Pz 0.172 0.180 -0.008 + Mn 13 S 1.001 1.001 0.001 + Mn 13 Px 1.003 1.002 0.001 + Mn 13 Py 1.002 1.002 0.000 + Mn 13 Pz 1.003 1.002 0.000 + Mn 13 Dzz 0.531 0.656 -0.125 + Mn 13 Dzy 0.504 0.570 -0.066 + Mn 13 Dzx 0.519 0.581 -0.063 + Mn 13 Dxx-yy 0.578 0.609 -0.031 + Mn 13 Dxy 0.516 0.605 -0.090 + Mn 13 S 0.126 0.152 -0.026 + Mn 13 Px 0.172 0.180 -0.008 + Mn 13 Py 0.172 0.181 -0.009 + Mn 13 Pz 0.163 0.192 -0.029 + Mn 14 S 1.001 1.001 0.001 + Mn 14 Px 1.003 1.002 0.000 + Mn 14 Py 1.003 1.002 0.000 + Mn 14 Pz 1.002 1.002 0.000 + Mn 14 Dzz 0.581 0.608 -0.027 + Mn 14 Dzy 0.514 0.607 -0.093 + Mn 14 Dzx 0.511 0.566 -0.055 + Mn 14 Dxx-yy 0.540 0.645 -0.105 + Mn 14 Dxy 0.525 0.572 -0.046 + Mn 14 S 0.126 0.151 -0.025 + Mn 14 Px 0.163 0.192 -0.029 + Mn 14 Py 0.172 0.180 -0.008 + Mn 14 Pz 0.171 0.181 -0.010 + Mn 15 S 1.002 1.000 0.001 + Mn 15 Px 1.002 1.001 0.001 + Mn 15 Py 1.002 1.001 0.001 + Mn 15 Pz 1.003 1.002 0.001 + Mn 15 Dzz 0.513 0.674 -0.161 + Mn 15 Dzy 0.495 0.615 -0.120 + Mn 15 Dzx 0.495 0.616 -0.121 + Mn 15 Dxx-yy 0.550 0.643 -0.093 + Mn 15 Dxy 0.439 0.620 -0.181 + Mn 15 S 0.107 0.147 -0.040 + Mn 15 Px 0.156 0.172 -0.016 + Mn 15 Py 0.157 0.172 -0.015 + Mn 15 Pz 0.160 0.190 -0.030 + Mn 16 S 1.002 1.001 0.001 + Mn 16 Px 1.003 1.002 0.001 + Mn 16 Py 1.003 1.002 0.001 + Mn 16 Pz 1.003 1.002 0.001 + Mn 16 Dzz 0.562 0.632 -0.071 + Mn 16 Dzy 0.507 0.640 -0.134 + Mn 16 Dzx 0.489 0.574 -0.084 + Mn 16 Dxx-yy 0.555 0.659 -0.104 + Mn 16 Dxy 0.488 0.572 -0.084 + Mn 16 S 0.107 0.136 -0.029 + Mn 16 Px 0.157 0.185 -0.029 + Mn 16 Py 0.169 0.179 -0.010 + Mn 16 Pz 0.168 0.180 -0.011 + Mn 17 S 1.001 1.001 0.001 + Mn 17 Px 1.002 1.002 0.000 + Mn 17 Py 1.003 1.002 0.000 + Mn 17 Pz 1.003 1.002 0.000 + Mn 17 Dzz 0.534 0.652 -0.118 + Mn 17 Dzy 0.526 0.572 -0.045 + Mn 17 Dzx 0.511 0.565 -0.054 + Mn 17 Dxx-yy 0.587 0.600 -0.013 + Mn 17 Dxy 0.515 0.606 -0.091 + Mn 17 S 0.126 0.151 -0.025 + Mn 17 Px 0.171 0.181 -0.010 + Mn 17 Py 0.172 0.180 -0.008 + Mn 17 Pz 0.164 0.192 -0.029 + Mn 18 S 1.002 1.000 0.001 + Mn 18 Px 1.003 1.002 0.001 + Mn 18 Py 1.002 1.001 0.001 + Mn 18 Pz 1.002 1.001 0.001 + Mn 18 Dzz 0.538 0.653 -0.115 + Mn 18 Dzy 0.434 0.625 -0.191 + Mn 18 Dzx 0.493 0.618 -0.125 + Mn 18 Dxx-yy 0.521 0.667 -0.147 + Mn 18 Dxy 0.493 0.618 -0.125 + Mn 18 S 0.107 0.148 -0.041 + Mn 18 Px 0.160 0.190 -0.030 + Mn 18 Py 0.157 0.172 -0.015 + Mn 18 Pz 0.156 0.173 -0.016 + Mn 19 S 1.001 1.002 -0.000 + Mn 19 Px 1.003 1.003 -0.000 + Mn 19 Py 1.003 1.004 -0.000 + Mn 19 Pz 1.003 1.003 -0.000 + Mn 19 Dzz 0.580 0.545 0.035 + Mn 19 Dzy 0.590 0.564 0.026 + Mn 19 Dzx 0.568 0.557 0.011 + Mn 19 Dxx-yy 0.593 0.554 0.039 + Mn 19 Dxy 0.579 0.555 0.025 + Mn 19 S 0.149 0.145 0.004 + Mn 19 Px 0.174 0.186 -0.012 + Mn 19 Py 0.188 0.185 0.003 + Mn 19 Pz 0.175 0.186 -0.010 + Mn 20 S 1.001 1.002 -0.000 + Mn 20 Px 1.003 1.003 -0.000 + Mn 20 Py 1.003 1.004 -0.000 + Mn 20 Pz 1.003 1.003 -0.000 + Mn 20 Dzz 0.578 0.555 0.024 + Mn 20 Dzy 0.579 0.555 0.024 + Mn 20 Dzx 0.568 0.557 0.010 + Mn 20 Dxx-yy 0.594 0.545 0.049 + Mn 20 Dxy 0.590 0.564 0.026 + Mn 20 S 0.149 0.145 0.004 + Mn 20 Px 0.176 0.186 -0.010 + Mn 20 Py 0.188 0.185 0.003 + Mn 20 Pz 0.174 0.187 -0.012 + Mn 21 S 1.001 1.002 -0.001 + Mn 21 Px 1.003 1.004 -0.001 + Mn 21 Py 1.002 1.003 -0.001 + Mn 21 Pz 1.003 1.004 -0.001 + Mn 21 Dzz 0.633 0.510 0.123 + Mn 21 Dzy 0.581 0.480 0.101 + Mn 21 Dzx 0.627 0.602 0.025 + Mn 21 Dxx-yy 0.665 0.548 0.118 + Mn 21 Dxy 0.581 0.479 0.102 + Mn 21 S 0.154 0.136 0.018 + Mn 21 Px 0.193 0.192 0.001 + Mn 21 Py 0.184 0.180 0.003 + Mn 21 Pz 0.193 0.192 0.001 + Mn 22 S 1.001 1.001 -0.000 + Mn 22 Px 1.002 1.003 -0.001 + Mn 22 Py 1.002 1.003 -0.000 + Mn 22 Pz 1.002 1.003 -0.001 + Mn 22 Dzz 0.584 0.554 0.030 + Mn 22 Dzy 0.593 0.543 0.051 + Mn 22 Dzx 0.579 0.530 0.049 + Mn 22 Dxx-yy 0.612 0.549 0.063 + Mn 22 Dxy 0.593 0.543 0.051 + Mn 22 S 0.142 0.143 -0.001 + Mn 22 Px 0.177 0.191 -0.014 + Mn 22 Py 0.171 0.174 -0.003 + Mn 22 Pz 0.177 0.191 -0.014 + Mn 23 S 1.001 1.002 -0.001 + Mn 23 Px 1.002 1.003 -0.001 + Mn 23 Py 1.002 1.003 -0.001 + Mn 23 Pz 1.002 1.003 -0.001 + Mn 23 Dzz 0.646 0.526 0.120 + Mn 23 Dzy 0.602 0.534 0.069 + Mn 23 Dzx 0.601 0.535 0.066 + Mn 23 Dxx-yy 0.581 0.548 0.033 + Mn 23 Dxy 0.587 0.519 0.068 + Mn 23 S 0.147 0.139 0.008 + Mn 23 Px 0.179 0.189 -0.010 + Mn 23 Py 0.179 0.189 -0.010 + Mn 23 Pz 0.173 0.171 0.002 + Mn 24 S 1.002 1.002 -0.000 + Mn 24 Px 1.003 1.004 -0.000 + Mn 24 Py 1.003 1.003 -0.000 + Mn 24 Pz 1.003 1.003 -0.000 + Mn 24 Dzz 0.576 0.550 0.026 + Mn 24 Dzy 0.563 0.562 0.001 + Mn 24 Dzx 0.596 0.560 0.036 + Mn 24 Dxx-yy 0.594 0.553 0.041 + Mn 24 Dxy 0.571 0.563 0.008 + Mn 24 S 0.149 0.145 0.005 + Mn 24 Px 0.189 0.184 0.005 + Mn 24 Py 0.174 0.187 -0.013 + Mn 24 Pz 0.176 0.185 -0.009 + Mn 25 S 1.002 1.002 -0.000 + Mn 25 Px 1.003 1.003 -0.000 + Mn 25 Py 1.003 1.003 -0.000 + Mn 25 Pz 1.003 1.004 -0.000 + Mn 25 Dzz 0.599 0.550 0.049 + Mn 25 Dzy 0.572 0.563 0.009 + Mn 25 Dzx 0.595 0.560 0.036 + Mn 25 Dxx-yy 0.570 0.552 0.018 + Mn 25 Dxy 0.564 0.562 0.001 + Mn 25 S 0.149 0.145 0.004 + Mn 25 Px 0.176 0.185 -0.009 + Mn 25 Py 0.174 0.187 -0.013 + Mn 25 Pz 0.189 0.184 0.005 + Mn 26 S 1.002 1.002 -0.000 + Mn 26 Px 1.003 1.004 -0.000 + Mn 26 Py 1.003 1.003 -0.000 + Mn 26 Pz 1.003 1.003 -0.000 + Mn 26 Dzz 0.583 0.550 0.033 + Mn 26 Dzy 0.567 0.559 0.008 + Mn 26 Dzx 0.575 0.559 0.016 + Mn 26 Dxx-yy 0.595 0.543 0.051 + Mn 26 Dxy 0.597 0.559 0.038 + Mn 26 S 0.150 0.143 0.007 + Mn 26 Px 0.190 0.184 0.006 + Mn 26 Py 0.177 0.184 -0.007 + Mn 26 Pz 0.174 0.187 -0.012 + Mn 27 S 1.002 1.002 -0.001 + Mn 27 Px 1.003 1.004 -0.001 + Mn 27 Py 1.003 1.004 -0.001 + Mn 27 Pz 1.002 1.003 -0.001 + Mn 27 Dzz 0.676 0.573 0.103 + Mn 27 Dzy 0.576 0.485 0.091 + Mn 27 Dzx 0.582 0.479 0.104 + Mn 27 Dxx-yy 0.606 0.499 0.107 + Mn 27 Dxy 0.615 0.615 -0.000 + Mn 27 S 0.150 0.139 0.011 + Mn 27 Px 0.191 0.194 -0.003 + Mn 27 Py 0.192 0.194 -0.002 + Mn 27 Pz 0.182 0.182 0.000 + Mn 28 S 1.001 1.002 -0.001 + Mn 28 Px 1.002 1.003 -0.001 + Mn 28 Py 1.002 1.003 -0.001 + Mn 28 Pz 1.002 1.003 -0.001 + Mn 28 Dzz 0.598 0.542 0.056 + Mn 28 Dzy 0.588 0.518 0.070 + Mn 28 Dzx 0.601 0.535 0.067 + Mn 28 Dxx-yy 0.630 0.531 0.099 + Mn 28 Dxy 0.603 0.533 0.070 + Mn 28 S 0.148 0.138 0.009 + Mn 28 Px 0.173 0.171 0.003 + Mn 28 Py 0.179 0.189 -0.009 + Mn 28 Pz 0.179 0.189 -0.009 + Mn 29 S 1.002 1.002 -0.000 + Mn 29 Px 1.003 1.003 -0.000 + Mn 29 Py 1.003 1.003 -0.000 + Mn 29 Pz 1.003 1.004 -0.000 + Mn 29 Dzz 0.604 0.545 0.058 + Mn 29 Dzy 0.597 0.559 0.038 + Mn 29 Dzx 0.576 0.559 0.017 + Mn 29 Dxx-yy 0.574 0.547 0.027 + Mn 29 Dxy 0.567 0.559 0.008 + Mn 29 S 0.150 0.143 0.007 + Mn 29 Px 0.174 0.186 -0.012 + Mn 29 Py 0.177 0.184 -0.007 + Mn 29 Pz 0.190 0.184 0.006 + Mn 30 S 1.002 1.002 -0.001 + Mn 30 Px 1.002 1.003 -0.001 + Mn 30 Py 1.003 1.004 -0.001 + Mn 30 Pz 1.003 1.004 -0.001 + Mn 30 Dzz 0.619 0.521 0.097 + Mn 30 Dzy 0.614 0.616 -0.002 + Mn 30 Dzx 0.582 0.480 0.102 + Mn 30 Dxx-yy 0.661 0.552 0.109 + Mn 30 Dxy 0.575 0.485 0.090 + Mn 30 S 0.150 0.139 0.010 + Mn 30 Px 0.182 0.182 0.000 + Mn 30 Py 0.192 0.194 -0.002 + Mn 30 Pz 0.191 0.195 -0.004 + --------------------------------------------------------------- + Total: 228.278 221.722 6.555 + --------------------------------------------------------------- + + Atomic Populations (Mulliken) + ----------------------------- +Species Ion Spin s p d f Total Charge(e) Spin(hbar/2) +============================================================================================== + Mn 1 up: 1.123 3.520 2.862 0.000 7.505 -0.168 -0.157 + 1 dn: 1.168 3.598 2.897 0.000 7.663 + Mn 2 up: 1.116 3.526 2.750 0.000 7.392 -0.103 -0.319 + 2 dn: 1.132 3.570 3.009 0.000 7.711 + Mn 3 up: 1.133 3.519 3.961 0.000 8.613 0.339 2.564 + 3 dn: 1.038 3.407 1.603 0.000 6.049 + Mn 4 up: 1.133 3.519 3.964 0.000 8.616 0.340 2.571 + 4 dn: 1.038 3.407 1.600 0.000 6.045 + Mn 5 up: 1.094 3.501 3.718 0.000 8.313 0.346 1.972 + 5 dn: 1.014 3.416 1.911 0.000 6.341 + Mn 6 up: 1.132 3.517 3.956 0.000 8.606 0.338 2.549 + 6 dn: 1.039 3.409 1.609 0.000 6.057 + Mn 7 up: 1.130 3.517 2.727 0.000 7.374 -0.023 -0.275 + 7 dn: 1.150 3.557 2.943 0.000 7.649 + Mn 8 up: 1.130 3.517 2.726 0.000 7.372 -0.023 -0.278 + 8 dn: 1.150 3.557 2.944 0.000 7.650 + Mn 9 up: 1.121 3.496 2.810 0.000 7.426 0.064 -0.083 + 9 dn: 1.133 3.520 2.856 0.000 7.510 + Mn 10 up: 1.110 3.503 2.606 0.000 7.219 0.025 -0.538 + 10 dn: 1.136 3.548 3.073 0.000 7.757 + Mn 11 up: 1.109 3.502 2.599 0.000 7.209 0.025 -0.556 + 11 dn: 1.137 3.550 3.079 0.000 7.766 + Mn 12 up: 1.127 3.514 2.647 0.000 7.289 -0.023 -0.446 + 12 dn: 1.153 3.559 3.022 0.000 7.734 + Mn 13 up: 1.127 3.515 2.648 0.000 7.289 -0.023 -0.445 + 13 dn: 1.153 3.560 3.022 0.000 7.734 + Mn 14 up: 1.128 3.514 2.671 0.000 7.313 -0.022 -0.396 + 14 dn: 1.152 3.560 2.997 0.000 7.709 + Mn 15 up: 1.109 3.481 2.493 0.000 7.082 0.063 -0.772 + 15 dn: 1.148 3.539 3.168 0.000 7.855 + Mn 16 up: 1.109 3.502 2.601 0.000 7.211 0.025 -0.552 + 16 dn: 1.137 3.550 3.077 0.000 7.764 + Mn 17 up: 1.128 3.514 2.673 0.000 7.315 -0.023 -0.392 + 17 dn: 1.152 3.560 2.995 0.000 7.707 + Mn 18 up: 1.108 3.480 2.479 0.000 7.067 0.063 -0.802 + 18 dn: 1.148 3.540 3.182 0.000 7.869 + Mn 19 up: 1.150 3.546 2.911 0.000 7.607 -0.095 0.119 + 19 dn: 1.146 3.567 2.775 0.000 7.488 + Mn 20 up: 1.150 3.546 2.910 0.000 7.606 -0.095 0.117 + 20 dn: 1.147 3.567 2.776 0.000 7.489 + Mn 21 up: 1.155 3.578 3.087 0.000 7.820 -0.151 0.489 + 21 dn: 1.138 3.574 2.618 0.000 7.331 + Mn 22 up: 1.143 3.531 2.961 0.000 7.636 -0.063 0.208 + 22 dn: 1.145 3.565 2.718 0.000 7.428 + Mn 23 up: 1.148 3.538 3.017 0.000 7.704 -0.063 0.344 + 23 dn: 1.140 3.557 2.662 0.000 7.360 + Mn 24 up: 1.151 3.547 2.899 0.000 7.597 -0.096 0.099 + 24 dn: 1.146 3.566 2.787 0.000 7.499 + Mn 25 up: 1.151 3.547 2.899 0.000 7.597 -0.096 0.098 + 25 dn: 1.146 3.566 2.787 0.000 7.499 + Mn 26 up: 1.152 3.549 2.916 0.000 7.618 -0.096 0.139 + 26 dn: 1.145 3.563 2.770 0.000 7.478 + Mn 27 up: 1.152 3.573 3.055 0.000 7.780 -0.152 0.408 + 27 dn: 1.142 3.580 2.651 0.000 7.372 + Mn 28 up: 1.148 3.539 3.021 0.000 7.708 -0.063 0.352 + 28 dn: 1.140 3.557 2.659 0.000 7.356 + Mn 29 up: 1.152 3.549 2.918 0.000 7.619 -0.095 0.142 + 29 dn: 1.145 3.563 2.769 0.000 7.477 + Mn 30 up: 1.151 3.573 3.051 0.000 7.775 -0.152 0.398 + 30 dn: 1.142 3.580 2.655 0.000 7.377 +============================================================================================== + + Bond Population Spin Length (A) +================================================================================ + Mn 1 -- Mn 2 -0.37 0.03 1.83840 + Mn 16 -- Mn 30 0.01 0.00 2.11831 + Mn 2 -- Mn 5 -0.26 0.01 2.11862 + Mn 11 -- Mn 27 0.01 0.00 2.11884 + Mn 10 -- Mn 21 0.01 0.00 2.11972 + Mn 1 -- Mn 30 0.15 -0.01 2.16466 + Mn 1 -- Mn 21 0.15 -0.01 2.16623 + Mn 1 -- Mn 27 0.15 -0.01 2.16653 + Mn 8 -- Mn 19 0.08 -0.00 2.26321 + Mn 12 -- Mn 26 0.08 -0.00 2.26343 + Mn 7 -- Mn 20 0.08 -0.00 2.26369 + Mn 14 -- Mn 24 0.08 0.00 2.26386 + Mn 13 -- Mn 29 0.08 -0.00 2.26418 + Mn 17 -- Mn 25 0.08 0.00 2.26493 + Mn 19 -- Mn 20 0.22 0.00 2.26643 + Mn 25 -- Mn 29 0.22 0.01 2.26797 + Mn 24 -- Mn 26 0.22 0.01 2.26996 + Mn 21 -- Mn 22 0.32 -0.01 2.27468 + Mn 9 -- Mn 22 0.13 0.01 2.27552 + Mn 23 -- Mn 27 0.32 -0.00 2.27623 + Mn 18 -- Mn 28 0.13 0.01 2.27633 + Mn 15 -- Mn 23 0.13 0.01 2.27677 + Mn 28 -- Mn 30 0.32 -0.00 2.27682 + Mn 20 -- Mn 25 0.07 -0.00 2.34806 + Mn 19 -- Mn 24 0.07 -0.00 2.34865 + Mn 26 -- Mn 29 0.07 -0.01 2.34919 + Mn 7 -- Mn 24 0.10 -0.00 2.35183 + Mn 8 -- Mn 25 0.10 -0.00 2.35267 + Mn 17 -- Mn 26 0.10 -0.00 2.35368 + Mn 14 -- Mn 29 0.10 -0.00 2.35415 + Mn 12 -- Mn 19 0.10 -0.00 2.35435 + Mn 13 -- Mn 20 0.10 -0.00 2.35469 + Mn 25 -- Mn 28 0.10 -0.02 2.36583 + Mn 22 -- Mn 29 0.10 -0.01 2.36661 + Mn 23 -- Mn 24 0.10 -0.02 2.36675 + Mn 20 -- Mn 28 0.10 -0.02 2.36677 + Mn 22 -- Mn 26 0.10 -0.01 2.36718 + Mn 19 -- Mn 23 0.10 -0.01 2.36721 + Mn 2 -- Mn 26 0.11 -0.01 2.37172 + Mn 2 -- Mn 24 0.12 -0.02 2.37333 + Mn 2 -- Mn 29 0.11 -0.01 2.37352 + Mn 2 -- Mn 19 0.11 -0.01 2.37534 + Mn 2 -- Mn 25 0.12 -0.02 2.37705 + Mn 2 -- Mn 20 0.11 -0.01 2.37720 + Mn 8 -- Mn 28 0.11 -0.01 2.38005 + Mn 14 -- Mn 22 0.11 -0.00 2.38013 + Mn 13 -- Mn 28 0.11 -0.00 2.38023 + Mn 17 -- Mn 22 0.11 -0.00 2.38028 + Mn 7 -- Mn 23 0.11 -0.01 2.38063 + Mn 12 -- Mn 23 0.11 -0.00 2.38074 + Mn 3 -- Mn 11 -0.00 -0.00 2.39797 + Mn 4 -- Mn 16 -0.00 -0.00 2.39811 + Mn 6 -- Mn 10 -0.00 -0.01 2.39811 + Mn 5 -- Mn 30 0.04 -0.01 2.41297 + Mn 5 -- Mn 27 0.04 -0.01 2.41405 + Mn 5 -- Mn 21 0.04 -0.01 2.41805 + Mn 15 -- Mn 21 0.16 -0.01 2.41815 + Mn 18 -- Mn 21 0.16 -0.01 2.41836 + Mn 9 -- Mn 27 0.16 -0.01 2.41849 + Mn 18 -- Mn 27 0.16 -0.01 2.41916 + Mn 9 -- Mn 30 0.16 -0.01 2.41926 + Mn 15 -- Mn 30 0.16 -0.01 2.41955 + Mn 11 -- Mn 24 0.14 0.00 2.42027 + Mn 16 -- Mn 20 0.14 -0.00 2.42044 + Mn 11 -- Mn 19 0.14 -0.00 2.42048 + Mn 10 -- Mn 26 0.14 -0.00 2.42064 + Mn 16 -- Mn 25 0.14 0.00 2.42102 + Mn 10 -- Mn 29 0.14 -0.00 2.42124 + Mn 6 -- Mn 14 0.04 -0.02 2.43338 + Mn 6 -- Mn 17 0.05 -0.02 2.43443 + Mn 3 -- Mn 12 0.05 -0.02 2.43551 + Mn 4 -- Mn 13 0.05 -0.02 2.43689 + Mn 3 -- Mn 7 0.05 -0.02 2.43796 + Mn 4 -- Mn 8 0.05 -0.02 2.43828 + Mn 5 -- Mn 9 0.03 -0.02 2.44444 + Mn 5 -- Mn 15 0.03 -0.01 2.44618 + Mn 5 -- Mn 18 0.03 -0.01 2.44819 + Mn 10 -- Mn 19 0.10 0.00 2.48037 + Mn 10 -- Mn 20 0.10 0.00 2.48040 + Mn 11 -- Mn 25 0.10 0.00 2.48082 + Mn 11 -- Mn 29 0.10 0.00 2.48083 + Mn 16 -- Mn 24 0.10 0.00 2.48097 + Mn 16 -- Mn 26 0.10 0.00 2.48111 + Mn 9 -- Mn 19 0.15 -0.01 2.51000 + Mn 9 -- Mn 20 0.15 -0.01 2.51028 + Mn 15 -- Mn 29 0.15 -0.01 2.51174 + Mn 18 -- Mn 26 0.15 -0.01 2.51213 + Mn 15 -- Mn 25 0.15 -0.01 2.51336 + Mn 18 -- Mn 24 0.15 -0.01 2.51371 + Mn 9 -- Mn 14 0.15 0.00 2.53941 + Mn 9 -- Mn 17 0.15 0.00 2.53964 + Mn 8 -- Mn 18 0.15 0.00 2.53968 + Mn 7 -- Mn 15 0.15 0.00 2.53997 + Mn 12 -- Mn 15 0.15 0.00 2.54047 + Mn 13 -- Mn 18 0.15 0.00 2.54064 + Mn 7 -- Mn 16 0.18 0.00 2.54266 + Mn 8 -- Mn 11 0.18 0.00 2.54308 + Mn 27 -- Mn 30 -0.03 -0.00 2.54358 + Mn 10 -- Mn 13 0.18 0.00 2.54396 + Mn 10 -- Mn 12 0.18 0.00 2.54443 + Mn 16 -- Mn 17 0.18 -0.00 2.54546 + Mn 11 -- Mn 14 0.18 -0.00 2.54604 + Mn 21 -- Mn 30 -0.04 0.00 2.54664 + Mn 21 -- Mn 27 -0.04 0.00 2.54699 + Mn 8 -- Mn 9 0.03 0.01 2.54750 + Mn 7 -- Mn 9 0.03 0.01 2.54778 + Mn 13 -- Mn 15 0.03 0.01 2.54830 + Mn 12 -- Mn 18 0.03 0.01 2.54928 + Mn 15 -- Mn 17 0.03 0.01 2.55006 + Mn 14 -- Mn 18 0.03 0.01 2.55109 + Mn 7 -- Mn 13 0.19 0.00 2.55387 + Mn 8 -- Mn 12 0.19 0.00 2.55464 + Mn 8 -- Mn 17 0.18 0.00 2.55552 + Mn 13 -- Mn 14 0.19 0.00 2.55644 + Mn 7 -- Mn 14 0.18 0.00 2.55687 + Mn 12 -- Mn 17 0.19 0.00 2.55700 + Mn 1 -- Mn 3 0.02 0.01 2.56001 + Mn 14 -- Mn 30 0.14 -0.01 2.56008 + Mn 17 -- Mn 27 0.14 -0.01 2.56088 + Mn 1 -- Mn 6 0.02 0.01 2.56132 + Mn 1 -- Mn 4 0.02 0.01 2.56231 + Mn 12 -- Mn 30 0.14 -0.01 2.56280 + Mn 7 -- Mn 21 0.14 -0.01 2.56287 + Mn 8 -- Mn 21 0.14 -0.01 2.56374 + Mn 13 -- Mn 27 0.14 -0.01 2.56444 + Mn 1 -- Mn 28 0.07 -0.01 2.57421 + Mn 1 -- Mn 23 0.07 -0.01 2.57689 + Mn 1 -- Mn 22 0.07 -0.01 2.57740 + Mn 11 -- Mn 17 0.03 0.01 2.57863 + Mn 14 -- Mn 16 0.03 0.01 2.57921 + Mn 7 -- Mn 10 0.03 0.01 2.57940 + Mn 8 -- Mn 10 0.03 0.01 2.57965 + Mn 11 -- Mn 13 0.03 0.01 2.57971 + Mn 12 -- Mn 16 0.03 0.01 2.58026 + Mn 4 -- Mn 23 0.09 -0.00 2.58231 + Mn 4 -- Mn 22 0.09 -0.00 2.58256 + Mn 3 -- Mn 22 0.09 -0.00 2.58335 + Mn 6 -- Mn 23 0.09 -0.00 2.58362 + Mn 3 -- Mn 28 0.09 -0.00 2.58370 + Mn 6 -- Mn 28 0.09 -0.00 2.58432 + Mn 14 -- Mn 28 0.12 -0.01 2.66675 + Mn 12 -- Mn 28 0.12 -0.01 2.66735 + Mn 17 -- Mn 23 0.12 -0.01 2.66747 + Mn 13 -- Mn 23 0.12 -0.01 2.66756 + Mn 8 -- Mn 22 0.12 -0.01 2.66905 + Mn 7 -- Mn 22 0.12 -0.01 2.66953 + Mn 10 -- Mn 18 0.13 0.00 2.68488 + Mn 9 -- Mn 16 0.13 0.00 2.68516 + Mn 10 -- Mn 15 0.13 0.00 2.68517 + Mn 9 -- Mn 11 0.13 0.00 2.68541 + Mn 15 -- Mn 16 0.13 0.00 2.68595 + Mn 11 -- Mn 18 0.13 0.00 2.68596 + Mn 3 -- Mn 25 0.11 0.00 2.69291 + Mn 4 -- Mn 24 0.11 0.00 2.69311 + Mn 4 -- Mn 26 0.11 0.00 2.69320 + Mn 3 -- Mn 29 0.11 0.00 2.69374 + Mn 6 -- Mn 20 0.11 0.00 2.69558 + Mn 6 -- Mn 19 0.11 0.00 2.69626 + Mn 6 -- Mn 27 0.09 0.00 2.74284 + Mn 3 -- Mn 21 0.09 0.01 2.74339 + Mn 6 -- Mn 30 0.09 0.00 2.74363 + Mn 4 -- Mn 21 0.09 0.01 2.74413 + Mn 3 -- Mn 30 0.09 0.00 2.74590 + Mn 4 -- Mn 27 0.09 0.00 2.74590 + Mn 6 -- Mn 26 0.00 -0.00 2.75194 + Mn 3 -- Mn 24 -0.00 -0.00 2.75218 + Mn 6 -- Mn 29 -0.00 -0.00 2.75263 + Mn 3 -- Mn 19 -0.00 -0.00 2.75405 + Mn 4 -- Mn 25 -0.00 -0.00 2.75513 + Mn 4 -- Mn 20 -0.00 -0.00 2.75634 + Mn 5 -- Mn 20 0.05 0.00 2.78334 + Mn 4 -- Mn 7 0.01 -0.01 2.78408 + Mn 3 -- Mn 8 0.01 -0.01 2.78436 + Mn 5 -- Mn 19 0.05 0.00 2.78497 + Mn 5 -- Mn 25 0.05 0.00 2.78632 + Mn 6 -- Mn 13 0.01 -0.01 2.78648 + Mn 4 -- Mn 17 0.01 -0.00 2.78649 + Mn 6 -- Mn 12 0.01 -0.01 2.78682 + Mn 3 -- Mn 14 0.01 -0.01 2.78725 + Mn 5 -- Mn 29 0.05 0.00 2.78848 + Mn 5 -- Mn 24 0.05 0.00 2.78974 + Mn 5 -- Mn 26 0.05 0.00 2.79028 + Mn 6 -- Mn 22 0.04 -0.00 2.84180 + Mn 3 -- Mn 23 0.04 -0.00 2.84486 + Mn 4 -- Mn 28 0.04 -0.00 2.84547 + Mn 6 -- Mn 9 0.03 -0.00 2.87581 + Mn 4 -- Mn 18 0.03 -0.00 2.87585 + Mn 3 -- Mn 15 0.03 -0.00 2.87605 + Mn 2 -- Mn 22 -0.02 0.01 2.91014 + Mn 2 -- Mn 23 -0.02 0.01 2.91155 + Mn 5 -- Mn 16 0.01 -0.01 2.91441 + Mn 2 -- Mn 28 -0.02 0.01 2.91672 + Mn 5 -- Mn 11 0.01 -0.01 2.91748 + Mn 5 -- Mn 10 0.01 -0.01 2.92122 +================================================================================ + + +Writing analysis data to Mn.castep_bin + +Writing model to Mn.check + + A BibTeX formatted list of references used in this run has been written to + Mn.bib + +Initialisation time = 6.25 s +Calculation time = 53119.01 s +Finalisation time = 31.31 s +Total time = 53156.57 s +Peak Memory Use = 1264844 kB + +Overall parallel efficiency rating: Satisfactory (68%) + +Data was distributed by:- +G-vector (3-way); efficiency rating: Good (71%) +k-point (14-way); efficiency rating: Excellent (95%)