<div dir="ltr"><div>Hard to say with no knowledge (or even with the knowledge) of which computers, compilers, libraries, parallel execution, ... produce strange results.<br></div><div><br></div><div>Paolo</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Oct 9, 2019 at 2:19 PM Jibiao Li <<a href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear QE experts,</div><div><br></div><div>I am studying mixed H2O/OH phase on Ag(111) using QE 6.4.1. To my suprise, however, to different computers gave totally different vibrational frequencies, with the exact same input files. Is there anybody to help me?</div><div><br></div><div>Computer A gave</div><div> freq ( 46 - 46) = 24.2 [cm-1] --> A I+R<br> freq ( 47 - 47) = 72.8 [cm-1] --> A I+R<br> freq ( 48 - 48) = 137.6 [cm-1] --> A I+R<br> freq ( 49 - 49) = 199.5 [cm-1] --> A I+R<br> freq ( 50 - 50) = 308.7 [cm-1] --> A I+R<br> freq ( 51 - 51) = 379.5 [cm-1] --> A I+R<br> freq ( 52 - 52) = 585.2 [cm-1] --> A I+R<br> freq ( 53 - 53) = 800.0 [cm-1] --> A I+R<br> freq ( 54 - 54) = 872.2 [cm-1] --> A I+R<br> freq ( 55 - 55) = 901.9 [cm-1] --> A I+R<br> freq ( 56 - 56) = 998.4 [cm-1] --> A I+R<br> freq ( 57 - 57) = 1529.7 [cm-1] --> A I+R<br> freq ( 58 - 58) = 2914.9 [cm-1] --> A I+R<br> freq ( 59 - 59) = 3064.3 [cm-1] --> A I+R<br> freq ( 60 - 60) = 3610.2 [cm-1] --> A I+R<br> </div><div>Computer B gave</div><div> freq ( 46 - 46) = 33.0 [cm-1] --> A I+R<br> freq ( 47 - 47) = 45.1 [cm-1] --> A I+R<br> freq ( 48 - 48) = 54.1 [cm-1] --> A I+R<br> freq ( 49 - 49) = 78.2 [cm-1] --> A I+R<br> freq ( 50 - 50) = 82.4 [cm-1] --> A I+R<br> freq ( 51 - 51) = 99.1 [cm-1] --> A I+R<br> freq ( 52 - 52) = 108.9 [cm-1] --> A I+R<br> freq ( 53 - 53) = 114.4 [cm-1] --> A I+R<br> freq ( 54 - 54) = 188.3 [cm-1] --> A I+R<br> freq ( 55 - 55) = 590.6 [cm-1] --> A I+R<br> freq ( 56 - 56) = 1101.8 [cm-1] --> A I+R<br> freq ( 57 - 57) = 1533.4 [cm-1] --> A I+R<br> freq ( 58 - 58) = 2812.1 [cm-1] --> A I+R<br> freq ( 59 - 59) = 3644.5 [cm-1] --> A I+R<br> freq ( 60 - 60) = 3786.8 [cm-1] --> A I+R<br></div><div><br></div><div><span lang="EN-US"><font face="Times New Roman" color="#0000ff"><b>Why the two computers give totally different results? </b></font></span></div><p style="margin:0cm 0cm 0pt;text-align:left" align="left"><font face="Times New Roman" color="#0000ff"><b><br></b></font></p><div><br></div><div> &CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/' ,<br> prefix = 'sym' ,<br> tstress = .true. ,<br> tprnfor = .true. ,<br> /<br> &SYSTEM<br> ibrav = 0,<br> celldm(1) = 9.456004324,<br> nat = 20,<br> ntyp = 3,<br> ecutwfc = 49 ,<br> ecutrho = 411 ,<br> occupations = 'smearing' ,<br> degauss = 0.02 ,<br> smearing = 'methfessel-paxton' ,<br> vdw_corr = 'DFT-D',<br> /<br> &ELECTRONS<br> mixing_beta = 0.3 ,<br> diagonalization = 'david' ,<br> /<br>CELL_PARAMETERS alat <br> 0.866025404 0.500000000 0.000000000 <br> 0.866025404 -0.500000000 0.000000000 <br> 0.000000000 0.000000000 5.400000000 <br>ATOMIC_SPECIES<br> Ag 107.8682 Ag.pbe-n-kjpaw_psl.1.0.0.UPF <br> O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF <br> H 1.00800 H.pbe-kjpaw_psl.1.0.0.UPF <br>ATOMIC_POSITIONS angstrom <br>O 5.986597700 0.051902808 11.800640138<br>H 6.530086903 0.896034963 11.935550794<br>H 6.519207423 -0.788895855 11.940829013<br>O 2.800029893 0.013830142 11.748050047<br>H 3.756125095 0.022425916 11.956803063<br>Ag -0.454154628 0.136836718 9.568098196<br>Ag 5.307442766 0.123896111 9.577760992<br>Ag 2.445911493 0.129358587 9.587754292<br>Ag 2.920157088 1.499919274 7.139192063<br>Ag 1.485120252 -0.981971793 7.160426239<br>Ag 4.380244685 -0.987689704 7.134282475<br>Ag 2.889028971 -1.667975200 4.717759990 0 0 0<br>Ag 4.333537867 0.833997281 4.717759990 0 0 0<br>Ag 5.778055146 -1.667970358 4.717759990 0 0 0<br>Ag 0.000000000 0.000000000 2.358879995 0 0 0<br>Ag 5.778052352 0.000009682 2.358879995 0 0 0<br>Ag 2.889026176 0.000004841 2.358879995 0 0 0<br>Ag 2.889023381 1.667984881 0.000000000 0 0 0<br>Ag 1.444514485 -0.833987600 0.000000000 0 0 0<br>Ag 4.333540661 -0.833982759 0.000000000 0 0 0 <br>K_POINTS automatic <br> 6 6 1 0 0 0 <br></div><div><br></div><div>phonons at Gamma<br> &inputph<br> tr2_ph=1.0d-14,<br> prefix='sym',<br> alpha_mix=0.1,<br> fildyn='phG.dyn',<br> amass(1)=107.8682,<br> amass(2)=15.999,<br> amass(3)=1.0079,<br> outdir='./'<br> nat_todo=5,<br> /<br>0.0 0.0 0.0<br>1 2 3 4 5<br><br></div><div><br></div><div><div style="color:rgb(144,144,144);font-family:Arial Narrow;font-size:12px">------------------</div><div style="font-size:14px;font-family:Verdana;color:rgb(0,0,0)"><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Dr. Jibiao Li, </b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Yangtze Normal University</b></font></i></div><div><i><font face="Times New Roman"><font size="2"><font color="#0000ff"><b><span style="text-align:left;text-transform:none;line-height:21px;text-indent:0px;letter-spacing:normal;font-variant:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;float:none;background-color:transparent">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Email: <a href="mailto:jibiaoli@yznu.edu.cn" target="_blank">jibiaoli@yznu.edu.cn</a>, <a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.com</a>, <a href="mailto:jibiao.li@hotmail.com" target="_blank">jibiao.li@hotmail.com</a></b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Homepage: <a href="https://www.researchgate.net/profile/Jibiao_Li" target="_blank">https://www.researchgate.net/profile/Jibiao_Li</a></b></font></i></div>
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