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<div><span></span>Dear QE developers,</div><div><br></div><div>I found a strange behavior of my installed QE 5.1.1. </div><div>I compiled Quantum Espresso 5.1.1 using the same compiler with the same library on the same OS (Ubuntu 14.04).  I just run the same input file on different computers. However, I got different output files. One could achieve convergence, another could not.  Which result is more reliable?</div><div>Here is my input file.</div><div>~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~</div><div><span style="font-family: "" segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""> &CONTROL<br>                       title = 'data_7107445-arginine' ,<br>                 calculation = 'relax' ,<br>                      outdir = '/home/calc/pwscf_calc' ,<br>                      wfcdir = '/home/calc/pwscf_calc' ,<br>                  pseudo_dir = '/home/calc/espresso-5.1.1/pseudo/' ,<br>                      prefix = 'data_7107445-arginine' ,<br>               etot_conv_thr = 5.0d-7 ,<br>               forc_conv_thr = 5.0d-4 ,<br> /<br> &SYSTEM<br>                       ibrav = -12,<br>                   celldm(1) = 18.437112,<br>                   celldm(2) = 1.64229,<br>                   celldm(3) = 0.571978,<br>                   celldm(5) = -0.1391731,<br>                         nat = 52,<br>                        ntyp = 4,<br>                     ecutwfc = 60 ,<br>                     ecutrho = 600 ,<br> /<br> &ELECTRONS<br>                    conv_thr = 1.0d-8 ,<br>                 mixing_beta = 0.7 ,<br>             diagonalization = 'david' ,<br> /<br> &IONS<br>                ion_dynamics = 'bfgs' ,<br> /<br>ATOMIC_SPECIES<br>    H    1.00794  H.pbe-rrkjus.UPF <br>    C   12.01070  C.pbe-rrkjus.UPF <br>    N   14.00670  N.pbe-rrkjus.UPF <br>    O   15.99940  O.pbe-rrkjus.UPF <br>ATOMIC_POSITIONS alat <br>    O      0.006300000    0.868200000   -0.013020000    <br>    O      0.227050000    0.848140000    0.009000000    <br>    C      0.113660000    0.830180000    0.075430000    <br>    N     -0.033250000    0.760590000    0.333950000    <br>    H     -0.054180000    0.815120000    0.399610000    <br>    H     -0.037610000    0.717490000    0.457260000    <br>    H      0.174350000    0.773830000    0.406070000    <br>    C      0.106340000    0.762260000    0.263410000    <br>    H      0.213720000    0.684400000    0.060870000    <br>    H      0.164840000    0.638380000    0.288880000    <br>    C      0.137820000    0.678170000    0.157380000    <br>    H     -0.057580000    0.626040000    0.098650000    <br>    H     -0.031440000    0.691400000   -0.106990000    <br>    C      0.009770000    0.646120000   -0.002820000    <br>    C      0.050230000    0.574960000   -0.158890000    <br>    H      0.112570000    0.595930000   -0.268380000    <br>    H      0.097240000    0.531350000   -0.055010000    <br>    N     -0.075080000    0.540090000   -0.301670000    <br>    H     -0.166460000    0.552870000   -0.257220000    <br>    C     -0.064600000    0.493230000   -0.493500000    <br>    N      0.058320000    0.475550000   -0.553220000    <br>    H      0.142080000    0.497130000   -0.455420000    <br>    H      0.065820000    0.440830000   -0.695370000    <br>    N     -0.177240000    0.464120000   -0.625370000    <br>    H     -0.268580000    0.477200000   -0.581240000    <br>    H     -0.169570000    0.429410000   -0.767470000    <br>    O      0.463600000   -0.043890000    0.555130000    <br>    O      0.676180000   -0.009900000    0.529510000    <br>    C      0.549490000   -0.001970000    0.458450000    <br>    N      0.351640000    0.045210000    0.173950000    <br>    H      0.337800000   -0.009980000    0.098730000    <br>    H      0.317190000    0.088270000    0.055990000    <br>    H      0.551850000    0.048920000    0.119150000    <br>    C      0.499980000    0.058530000    0.254810000    <br>    H      0.616920000    0.152610000    0.434850000    <br>    H      0.513740000    0.185840000    0.206620000    <br>    C      0.523500000    0.147600000    0.345010000    <br>    H      0.326790000    0.177670000    0.413310000    <br>    H      0.412360000    0.124580000    0.626920000    <br>    C      0.417650000    0.169790000    0.510300000    <br>    C      0.461390000    0.250030000    0.645100000    <br>    H      0.550340000    0.241340000    0.747570000    <br>    H      0.470870000    0.294590000    0.528260000    <br>    N      0.356090000    0.273940000    0.797270000    <br>    H      0.266500000    0.245270000    0.778340000    <br>    C      0.384690000    0.331760000    0.966840000    <br>    N      0.285130000    0.362190000    1.078710000    <br>    H      0.189970000    0.342050000    1.036490000    <br>    H      0.306350000    0.404930000    1.204040000    <br>    N      0.512780000    0.359050000    1.024210000    <br>    H      0.586910000    0.336560000    0.941400000    <br>    H      0.533710000    0.401790000    1.149600000    <br>K_POINTS automatic <br>  1 1 2   0 0 0 <br></span></div>
<div><br></div><div>Thanks a lot for your kind help!</div><div>Best Regards,</div><hr style="width: 210px; height: 1px;" color="#b5c4df" size="1" align="left">
<div><span><div style="margin: 10px; font-family: verdana; font-size: 15px;"><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">Dr. Yin Li <br>Department of Biophysics,Medical School, University of Pecs,<br>No.12 Szigeti Street, Pecs, H-7624, HUNGARY<br>Phone: +36-72-535271/36271</span></div></span></div>
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