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Commit e72c3482 authored by mkirsz's avatar mkirsz
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units updated for printing

parent 4aa3839d
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1 merge request!17Fix bug when reading stress with vaspreader. Added T to structure and adjusted...
Pipeline #49593 passed
Pipeline: Tadah.MLIP

#49594

    ......@@ -294,7 +294,7 @@ private:
    if (stress) {
    for (size_t j=0; j<6; ++j) {
    s_std_dev[j] = svec.col(j).std_dev(svec.col(j).mean(), svec.col(j).size()-1);
    if (verbose) std::cout << "Stress standard deviation (eV): " << s_std_dev[j] << std::endl;
    if (verbose) std::cout << "Stress standard deviation (eV/A^3): " << s_std_dev[j] << std::endl;
    }
    }
    ......@@ -314,7 +314,7 @@ private:
    // e_std_dev has units of energy
    // f_std_dev has units of inverse distance
    f_std_dev = fvec.std_dev(fvec.mean(),fvec.size()-1);
    if (verbose) std::cout << "Force standard deviation (1/A): " << f_std_dev << std::endl;
    if (verbose) std::cout << "Force standard deviation (A^-1): " << f_std_dev << std::endl;
    }
    config.add("ESTDEV",e_std_dev);
    ......
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