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<p>Dear Jibiao,</p>
<p>One explanation could be that the thresholds you chose are not
tight enough.<br>
You could check whether the problem is alleviated if you tighten
these.<br>
For the scf calculation, set conv_thr in electrons to something
much tighter than the default, I would suggest 1.0D-10.<br>
Also your threshold for tr2_ph in inputph can be tighter. If the
discrepancy decreases, than the frequencies are just imprecise due
to bad convergence.<br>
</p>
<p>Best,</p>
<p> Leonid Kahle</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 10/9/19 3:48 PM, Jibiao Li wrote:<br>
</div>
<blockquote type="cite"
cite="mid:tencent_4DA3CE452A34C76B33685A1BFA3DEF7F0F07@qq.com">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<div>Dear Prof. Paolo Giannozzi,</div>
<div><br>
</div>
<div>The two computers have the exact same OS (ubuntu), compilers
(ifort), libraries, and parallel environments installed. It
really strange why different results produced by the same
inputs. Can anyone help me?</div>
<div><br>
</div>
<div>Best<br>
</div>
<div><br>
</div>
<div>
<div style="color:#909090;font-family:Arial
Narrow;font-size:12px">------------------</div>
<div style="font-size:14px;font-family:Verdana;color:#000;">
<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 !important;
white-space: normal; orphans: 2; float: none;
-webkit-text-stroke-width: 0px;
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 class="moz-txt-link-abbreviated" href="mailto:jibiaoli@yznu.edu.cn">jibiaoli@yznu.edu.cn</a>, <a class="moz-txt-link-abbreviated" href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>,
<a class="moz-txt-link-abbreviated" href="mailto:jibiao.li@hotmail.com">jibiao.li@hotmail.com</a></b></font></i></div>
<div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Homepage:
<a class="moz-txt-link-freetext" href="https://www.researchgate.net/profile/Jibiao_Li">https://www.researchgate.net/profile/Jibiao_Li</a></b></font></i></div>
</div>
</div>
<div> </div>
<div>
<div><br>
</div>
<div><br>
</div>
<div style="font-size: 12px;font-family: Arial
Narrow;padding:2px 0 2px 0;">------------------ Original ------------------</div>
<div style="font-size: 12px;background:#efefef;padding:8px;">
<div><b>From:</b> "p.giannozzi"<a class="moz-txt-link-rfc2396E" href="mailto:p.giannozzi@gmail.com"><p.giannozzi@gmail.com></a>;</div>
<div><b>Date:</b> Wed, Oct 9, 2019 09:42 PM</div>
<div><b>To:</b> "Quantum ESPRESSO users
Forum"<a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a>;<wbr></div>
<div><b>Subject:</b> Re: [QE-users] Computer dependent phonon
frequencies</div>
</div>
<div><br>
</div>
<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 class="gmail_attr" dir="ltr">On Wed, Oct 9, 2019 at 2:19
PM Jibiao Li <<a href="mailto:jibiaoli@foxmail.com"
moz-do-not-send="true">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" moz-do-not-send="true">jibiaoli@yznu.edu.cn</a>,
<a href="mailto:jibiaoli@foxmail.com"
target="_blank" moz-do-not-send="true">jibiaoli@foxmail.com</a>,
<a href="mailto:jibiao.li@hotmail.com"
target="_blank" moz-do-not-send="true">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" moz-do-not-send="true">https://www.researchgate.net/profile/Jibiao_Li</a></b></font></i></div>
</div>
</div>
<div> </div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu/quantum-espresso"
target="_blank" rel="noreferrer" moz-do-not-send="true">www.max-centre.eu/quantum-espresso</a>)<br>
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<br clear="all">
<br>
-- <br>
<div class="gmail_signature" dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche
Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
</div>
</div>
</div>
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</div>
<br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu/quantum-espresso">www.max-centre.eu/quantum-espresso</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
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