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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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