<div dir="ltr">Thanks guys,<div><br></div><div>builds like a charm on the release version (and also on the git version if the module references are renamed)!</div><div><br></div><div>Many thanks/mille grazie</div><div><br></div><div>Chris <br><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jul 31, 2018 at 7:00 PM, <span dir="ltr"><<a href="mailto:users-request@lists.quantum-espresso.org" target="_blank">users-request@lists.quantum-espresso.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Re: File .wfc1 is not generated by scf run (Lorenzo Paulatto)<br>
2. Applying ESM with field makes no difference<br>
(=?ISO-8859-1?B?amliaWFvbGk=?=<wbr>)<br>
3. Re: Adsorption studies (Lorenzo Paulatto)<br>
4. Re: File .wfc1 is not generated by scf run (Martina Lessio)<br>
5. Projected bulk band structure - how to? (Christoph Wolf)<br>
6. how to calculate with QHA on quantum espresso 6.3 when I made<br>
the calculations (Run Me) all the empty output plug<br>
(mahrouche fay???al)<br>
7. Using Bands.x for quantum espresso version 6.3<br>
(Iftikhar Ahmad Niaz)<br>
8. Re: Applying ESM with field makes no difference (???)<br>
9. Problem with compiling thermo_pw (with QE 6.3) (Christoph Wolf)<br>
10. Re: Problem with compiling thermo_pw (with QE 6.3)<br>
(Pietro Delugas)<br>
11. Re: Problem with compiling thermo_pw (with QE 6.3)<br>
(Andrea Dal Corso)<br>
12. Re: File .wfc1 is not generated by scf run (Pietro Delugas)<br>
<br>
<br>
------------------------------<wbr>------------------------------<wbr>----------<br>
<br>
Message: 1<br>
Date: Mon, 30 Jul 2018 13:31:07 +0200<br>
From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>><br>
To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a>><br>
Subject: Re: [QE-users] File .wfc1 is not generated by scf run<br>
Message-ID:<br>
<CAG+GtJfbf1aKo=<a href="mailto:uAf-qmCsSWXksDnjV3ctudy0q2ie4nKBkQkg@mail.gmail.com">uAf-<wbr>qmCsSWXksDnjV3ctudy0q2ie4nKBkQ<wbr>kg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Are you sure the calculation is converged? If it stops because the a max<br>
number of iterations has been reached (check the output carefully, or is<br>
not obvious) the wfc file won't be created, unless you set disk_io to some<br>
higher value (medium or high, I'm not sure). Of course the real problem<br>
would be that the scf does not converge.<br>
<br>
-- <br>
Lorenzo Paulatto<br>
Written on a virtual keyboard with real fingers<br>
<br>
On 29 Jul 2018 22:35, "Martina Lessio" <<a href="mailto:ml4132@columbia.edu">ml4132@columbia.edu</a>> wrote:<br>
<br>
Dear all,<br>
<br>
I am running some simulations of defects in MoTe2 slabs with the goal of<br>
plotting the integrated local density of states.<br>
I have been using different supercell sizes in order to simulate different<br>
defect concentrations. However, when I use a relatively large supercell<br>
(5x5), I start incurring the problem that the scf run does not seem to<br>
print the .wfc1 (it only prints the .save folder). Due to the lack of the<br>
.wfc1 file the post processing code crashes with the following<br>
error message:<br>
<br>
Error in routine diropn (10):<br>
error opening filename.wfc1<br>
<br>
I am having a hard time understanding the issue since I usually get the<br>
.wfc1 file when I run an scf using wf_collect=.true. on smaller supercells.<br>
My only guess is that this file is way too large to be printed given that<br>
this is a relatively large supercell. However, I checked with my cluster<br>
administrator and there should not be any space issue.<br>
I am copying below my input file for the scf run that fails to print the<br>
.wfc1 file (I am running version 5.4 of QE).<br>
<br>
Thank you in advance for your help.<br>
<br>
All the best,<br>
Martina<br>
<br>
-- <br>
Martina Lessio, Ph.D.<br>
Frontiers of Science Lecturer in Discipline<br>
Postdoctoral Research Scientist<br>
Department of Chemistry<br>
Columbia University<br>
<br>
Input file:<br>
<br>
<br>
&control<br>
calculation = 'scf'<br>
restart_mode='from_scratch',<br>
prefix='MoTe2ml_<wbr>super5x5relaxNOsoc_def_sm_scf'<wbr>,<br>
wf_collect=.TRUE.<br>
pseudo_dir = '/home/mlessio/espresso-5.4.0/<wbr>pseudo/',<br>
outdir='./'<br>
/<br>
<br>
<br>
&system<br>
ibrav= 4, A=17.65, B=17.65, C=16.882, cosAB=-0.5, cosAC=0, cosBC=0,<br>
nat= 75, ntyp= 2,<br>
ecutwfc =60.<br>
occupations='smearing', smearing='gaussian', degauss=0.01<br>
nspin=1<br>
/<br>
<br>
&electrons<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.2<br>
conv_thr = 1.0d-10<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Te 127.6 Te_ONCV_PBE_FR-1.1.upf<br>
Mo 95.96 Mo_ONCV_PBE_FR-1.0.upf<br>
<br>
ATOMIC_POSITIONS {crystal}<br>
Te 0.134763127 0.067705673 0.314838709<br>
Te 0.135581610 0.267790815 0.313767464<br>
Te 0.134763126 0.467057438 0.314838722<br>
Te 0.133426199 0.666852373 0.315066533<br>
Te 0.133426206 0.866573824 0.315066528<br>
Te 0.333830680 0.067661368 0.314045748<br>
Te 0.337736908 0.270977783 0.312935985<br>
Te 0.337736909 0.466759125 0.312935994<br>
Te 0.333830676 0.666169311 0.314045769<br>
Te 0.333147629 0.866573820 0.315066533<br>
Te 0.532942565 0.067705695 0.314838702<br>
Te 0.533240880 0.270977796 0.312935965<br>
Mo 0.533333335 0.466666657 0.289322903<br>
Te 0.533240864 0.662263084 0.312935994<br>
Te 0.532942569 0.865236902 0.314838722<br>
Te 0.733136182 0.066568083 0.315103907<br>
Te 0.732209205 0.267790808 0.313767451<br>
Te 0.729022255 0.466759128 0.312935965<br>
Te 0.729022252 0.662263081 0.312935985<br>
Te 0.732209231 0.864418420 0.313767464<br>
Te 0.933431927 0.066568091 0.315103913<br>
Te 0.933431915 0.266863851 0.315103907<br>
Te 0.932294341 0.467057436 0.314838702<br>
Te 0.932338652 0.666169315 0.314045748<br>
Te 0.932294331 0.865236897 0.314838709<br>
Te 0.133264211 0.066582612 0.099418260<br>
Te 0.132725778 0.266362898 0.098974905<br>
Te 0.133264209 0.466681585 0.099418245<br>
Te 0.133234326 0.666468628 0.099305464<br>
Te 0.133234334 0.866765696 0.099305470<br>
Te 0.333453459 0.066906928 0.098996402<br>
Te 0.331845525 0.265879796 0.094385362<br>
Te 0.331845522 0.465965727 0.094385355<br>
Te 0.333453453 0.666546534 0.098996380<br>
Te 0.333531374 0.866765693 0.099305464<br>
Te 0.533318419 0.066582631 0.099418267<br>
Te 0.534034274 0.265879815 0.094385388<br>
Te 0.533333335 0.466666657 0.085781188<br>
Te 0.534034262 0.668154471 0.094385355<br>
Te 0.533318422 0.866735819 0.099418245<br>
Te 0.733260257 0.066630122 0.099465712<br>
Te 0.733637120 0.266362893 0.098974923<br>
Te 0.734120236 0.465965734 0.094385388<br>
Te 0.734120239 0.668154464 0.094385362<br>
Te 0.733637148 0.867274252 0.098974905<br>
Te 0.933369890 0.066630128 0.099465706<br>
Te 0.933369876 0.266739776 0.099465712<br>
Te 0.933417405 0.466681582 0.099418267<br>
Te 0.933093092 0.666546536 0.098996402<br>
Te 0.933417392 0.866735813 0.099418260<br>
Mo 0.066910177 0.133342732 0.207211832<br>
Mo 0.066910181 0.333567419 0.207211831<br>
Mo 0.066714643 0.533429235 0.207488709<br>
Mo 0.066613591 0.733306803 0.206964121<br>
Mo 0.066714624 0.933285385 0.207488709<br>
Mo 0.267519938 0.134476688 0.206033961<br>
Mo 0.268356012 0.334177979 0.204473191<br>
Mo 0.267519939 0.533043231 0.206033959<br>
Mo 0.266693218 0.733306792 0.206964121<br>
Mo 0.266693225 0.933386407 0.206964121<br>
Mo 0.466956762 0.134476690 0.206033961<br>
Mo 0.468945823 0.337891653 0.201981378<br>
Mo 0.468945838 0.531054173 0.201981377<br>
Mo 0.466956758 0.732480091 0.206033959<br>
Mo 0.466570767 0.933285385 0.207488709<br>
Mo 0.666432579 0.133342735 0.207211833<br>
Mo 0.665821985 0.334177980 0.204473191<br>
Mo 0.662108323 0.531054164 0.201981378<br>
Mo 0.665821981 0.731644003 0.204473191<br>
Mo 0.666432565 0.933089829 0.207211831<br>
Mo 0.866666673 0.133333333 0.207317092<br>
Mo 0.866657239 0.333567418 0.207211833<br>
Mo 0.865523322 0.533043230 0.206033961<br>
Mo 0.865523308 0.732480089 0.206033961<br>
Mo 0.866657248 0.933089841 0.207211832<br>
<br>
K_POINTS {automatic}<br>
2 2 1 0 0 0<br>
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------------------------------<br>
<br>
Message: 2<br>
Date: Mon, 30 Jul 2018 20:11:17 +0800<br>
From: "=?ISO-8859-1?B?amliaWFvbGk=?=<wbr>" <<a href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>><br>
To: "=?ISO-8859-1?B?dXNlcnM=?=" <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a>><br>
Subject: [QE-users] Applying ESM with field makes no difference<br>
Message-ID: <<a href="mailto:tencent_9301E8769BF7BD93FF3423E2C5463499EB07@qq.com">tencent_<wbr>9301E8769BF7BD93FF3423E2C54634<wbr>99EB07@qq.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hi, all<br>
I encountered strange outcome when studying CO/Fe(100). I am puzzled by the output that applying ESM with field makes no difference. The two inputs below give exact the same atomic positions. What's wrong with my calcuations?<br>
<br>
<br>
Best <br>
<br>
<br>
Jibiao Li<br>
<br>
<br>
Yangtze Normal University, China<br>
<br>
<br>
&CONTROL<br>
calculation = 'relax' ,<br>
restart_mode = 'from_scratch' ,<br>
outdir = './' ,<br>
pseudo_dir = '/home/jibiaoli/pseudo/' ,<br>
prefix = 'HbHb' ,<br>
disk_io = 'high' ,<br>
/<br>
&SYSTEM<br>
ibrav = 6,<br>
celldm(1) = 16.270548418,<br>
celldm(3) = 2.32,<br>
nat = 40,<br>
ntyp = 3,<br>
ecutwfc = 31 ,<br>
ecutrho = 180 ,<br>
occupations = 'smearing' ,<br>
degauss = 0.05D0 ,<br>
smearing = 'methfessel-paxton' ,<br>
nspin = 2 ,<br>
starting_magnetization(1) = -0.1,<br>
starting_magnetization(2) = -0.1,<br>
starting_magnetization(3) = 2.9,<br>
vdw_corr = 'DFT-D' ,<br>
assume_isolated='esm', <br>
esm_bc='bc3', <br>
esm_efield=0.05,<br>
tot_charge=0,<br>
/<br>
&ELECTRONS<br>
mixing_beta = 0.2D0 ,<br>
diagonalization = 'david' ,<br>
/<br>
&IONS<br>
/<br>
&CELL<br>
/<br>
ATOMIC_SPECIES<br>
O 15.99900 O.pbe-van_ak.UPF <br>
C 12.00100 C.pbe-van_ak.UPF <br>
Fe 55.85000 Fe.pbe-sp-van_ak.UPF <br>
ATOMIC_POSITIONS angstrom <br>
O 0.435731209 4.297150741 5.783215393 <br>
C 1.415476256 4.314337736 4.904481400 <br>
O 5.292306396 4.294109259 5.781265918 <br>
C 4.314225855 4.315135770 4.900706625 <br>
Fe -0.012341341 -0.003516635 4.245275756 <br>
Fe 2.873016621 0.003004695 4.246380891 <br>
Fe 5.751848757 0.000778604 4.247489885 <br>
Fe 0.003468865 2.820757930 4.308668270 <br>
Fe 2.866091124 3.025057374 4.381326638 <br>
Fe 5.731480296 2.820669710 4.309918051 <br>
Fe 0.007703798 5.793338342 4.309087621 <br>
Fe 2.866858579 5.591947235 4.389349130 <br>
Fe 5.726390019 5.792796829 4.309560875 <br>
Fe 1.435000000 1.435000000 2.870000000 0 0 0 <br>
Fe 4.305000000 1.435000000 2.870000000 0 0 0 <br>
Fe 7.175000000 1.435000000 2.870000000 0 0 0 <br>
Fe 1.435000000 4.305000000 2.870000000 0 0 0 <br>
Fe 4.305000000 4.305000000 2.870000000 0 0 0 <br>
Fe 7.175000000 4.305000000 2.870000000 0 0 0 <br>
Fe 1.435000000 7.175000000 2.870000000 0 0 0 <br>
Fe 4.305000000 7.175000000 2.870000000 0 0 0 <br>
Fe 7.175000000 7.175000000 2.870000000 0 0 0 <br>
Fe 0.000000000 0.000000000 1.435000000 0 0 0 <br>
Fe 2.870000000 0.000000000 1.435000000 0 0 0 <br>
Fe 5.740000000 0.000000000 1.435000000 0 0 0 <br>
Fe 0.000000000 2.870000000 1.435000000 0 0 0 <br>
Fe 2.870000000 2.870000000 1.435000000 0 0 0 <br>
Fe 5.740000000 2.870000000 1.435000000 0 0 0 <br>
Fe 0.000000000 5.740000000 1.435000000 0 0 0 <br>
Fe 2.870000000 5.740000000 1.435000000 0 0 0 <br>
Fe 5.740000000 5.740000000 1.435000000 0 0 0 <br>
Fe 1.435000000 1.435000000 0.000000000 0 0 0 <br>
Fe 4.305000000 1.435000000 0.000000000 0 0 0 <br>
Fe 7.175000000 1.435000000 0.000000000 0 0 0 <br>
Fe 1.435000000 4.305000000 0.000000000 0 0 0 <br>
Fe 4.305000000 4.305000000 0.000000000 0 0 0 <br>
Fe 7.175000000 4.305000000 0.000000000 0 0 0 <br>
Fe 1.435000000 7.175000000 0.000000000 0 0 0 <br>
Fe 4.305000000 7.175000000 0.000000000 0 0 0 <br>
Fe 7.175000000 7.175000000 0.000000000 0 0 0 <br>
K_POINTS automatic <br>
3 3 1 0 0 0 <br>
<br>
<br>
<br>
<br>
&CONTROL<br>
calculation = 'vc-relax' ,<br>
restart_mode = 'from_scratch' ,<br>
outdir = './' ,<br>
pseudo_dir = '/home/jibiaoli/pseudo/' ,<br>
prefix = 'HbHb' ,<br>
disk_io = 'high' ,<br>
/<br>
&SYSTEM<br>
ibrav = 6,<br>
celldm(1) = 16.270548418,<br>
celldm(3) = 2.32,<br>
nat = 40,<br>
ntyp = 3,<br>
ecutwfc = 31 ,<br>
ecutrho = 180 ,<br>
occupations = 'smearing' ,<br>
degauss = 0.05D0 ,<br>
smearing = 'methfessel-paxton' ,<br>
nspin = 2 ,<br>
starting_magnetization(1) = -0.1,<br>
starting_magnetization(2) = -0.1,<br>
starting_magnetization(3) = 2.9,<br>
vdw_corr = 'DFT-D' ,<br>
/<br>
&ELECTRONS<br>
mixing_beta = 0.2D0 ,<br>
diagonalization = 'david' ,<br>
/<br>
&IONS<br>
/<br>
&CELL<br>
/<br>
ATOMIC_SPECIES<br>
O 15.99900 O.pbe-van_ak.UPF <br>
C 12.00100 C.pbe-van_ak.UPF <br>
Fe 55.85000 Fe.pbe-sp-van_ak.UPF <br>
ATOMIC_POSITIONS angstrom <br>
O 0.435731209 4.297150741 5.783215393 <br>
C 1.415476256 4.314337736 4.904481400 <br>
O 5.292306396 4.294109259 5.781265918 <br>
C 4.314225855 4.315135770 4.900706625 <br>
Fe -0.012341341 -0.003516635 4.245275756 <br>
Fe 2.873016621 0.003004695 4.246380891 <br>
Fe 5.751848757 0.000778604 4.247489885 <br>
Fe 0.003468865 2.820757930 4.308668270 <br>
Fe 2.866091124 3.025057374 4.381326638 <br>
Fe 5.731480296 2.820669710 4.309918051 <br>
Fe 0.007703798 5.793338342 4.309087621 <br>
Fe 2.866858579 5.591947235 4.389349130 <br>
Fe 5.726390019 5.792796829 4.309560875 <br>
Fe 1.435000000 1.435000000 2.870000000 0 0 0 <br>
Fe 4.305000000 1.435000000 2.870000000 0 0 0 <br>
Fe 7.175000000 1.435000000 2.870000000 0 0 0 <br>
Fe 1.435000000 4.305000000 2.870000000 0 0 0 <br>
Fe 4.305000000 4.305000000 2.870000000 0 0 0 <br>
Fe 7.175000000 4.305000000 2.870000000 0 0 0 <br>
Fe 1.435000000 7.175000000 2.870000000 0 0 0 <br>
Fe 4.305000000 7.175000000 2.870000000 0 0 0 <br>
Fe 7.175000000 7.175000000 2.870000000 0 0 0 <br>
Fe 0.000000000 0.000000000 1.435000000 0 0 0 <br>
Fe 2.870000000 0.000000000 1.435000000 0 0 0 <br>
Fe 5.740000000 0.000000000 1.435000000 0 0 0 <br>
Fe 0.000000000 2.870000000 1.435000000 0 0 0 <br>
Fe 2.870000000 2.870000000 1.435000000 0 0 0 <br>
Fe 5.740000000 2.870000000 1.435000000 0 0 0 <br>
Fe 0.000000000 5.740000000 1.435000000 0 0 0 <br>
Fe 2.870000000 5.740000000 1.435000000 0 0 0 <br>
Fe 5.740000000 5.740000000 1.435000000 0 0 0 <br>
Fe 1.435000000 1.435000000 0.000000000 0 0 0 <br>
Fe 4.305000000 1.435000000 0.000000000 0 0 0 <br>
Fe 7.175000000 1.435000000 0.000000000 0 0 0 <br>
Fe 1.435000000 4.305000000 0.000000000 0 0 0 <br>
Fe 4.305000000 4.305000000 0.000000000 0 0 0 <br>
Fe 7.175000000 4.305000000 0.000000000 0 0 0 <br>
Fe 1.435000000 7.175000000 0.000000000 0 0 0 <br>
Fe 4.305000000 7.175000000 0.000000000 0 0 0 <br>
Fe 7.175000000 7.175000000 0.000000000 0 0 0 <br>
K_POINTS automatic <br>
3 3 1 0 0 0<br>
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<br>
Message: 3<br>
Date: Mon, 30 Jul 2018 14:37:43 +0200<br>
From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
Subject: Re: [QE-users] Adsorption studies<br>
Message-ID: <<a href="mailto:670a36f7-3cbe-da5f-f8f1-eb7d0bcd600a@gmail.com">670a36f7-3cbe-da5f-f8f1-<wbr>eb7d0bcd600a@gmail.com</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed<br>
<br>
On 30/07/18 10:20, Hande Toffoli wrote:<br>
> !vdw_corr? ='grimme-d3'<br>
<br>
Just to be sure, please note that lines starting with a "!" in the input <br>
are considered comments and ignored.<br>
<br>
kind regards<br>
<br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Mon, 30 Jul 2018 09:56:30 -0400<br>
From: Martina Lessio <<a href="mailto:ml4132@columbia.edu">ml4132@columbia.edu</a>><br>
To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a>><br>
Subject: Re: [QE-users] File .wfc1 is not generated by scf run<br>
Message-ID:<br>
<CAGco_WQyfpUV6qfL=f=<a href="mailto:i-WuCbQZrAzQoqq7FrMbBZ2WcE%2B74cw@mail.gmail.com">i-<wbr>WuCbQZrAzQoqq7FrMbBZ2WcE+74cw@<wbr>mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Pietro and Lorenzo,<br>
<br>
Thanks so much for your prompt response, I really appreciate it. Here are<br>
my answers to your questions:<br>
- Pietro, thanks so much for explaining the process by which the .wfc1 file<br>
gets created, I was obviously confused about it. I checked and, like you<br>
said, I have .dat files in the folders corresponding to different k-points<br>
in the .save folder. I also don't have a .wfc1 file right after running the<br>
scf. So this all looks correct based on what you said.<br>
I did not report the error message verbatim, the name of the .wfc1 file is<br>
printed correctly in the post processing output. I will copy below my input<br>
for the postprocessing code and also the full output I get in case it might<br>
help understand the issue.<br>
<br>
- Lorenzo, yes, I double-checked and my scf calculation is converged.<br>
<br>
I would really appreciate any further suggestion. Once again, I did not<br>
experience such issues with smaller supercell so maybe that gives us a clue<br>
to what the issue is?<br>
I am copying below the scf input, the PP input and the PP output with the<br>
error message.<br>
<br>
Thank you so much!<br>
<br>
All the best,<br>
Martina<br>
<br>
SCF input file:<br>
&control<br>
calculation = 'scf'<br>
restart_mode='from_scratch',<br>
prefix='MoTe2ml_<wbr>super5x5relaxNOsoc_def_sm_scf'<wbr>,<br>
wf_collect=.TRUE.<br>
pseudo_dir = '/home/mlessio/espresso-5.4.0/<wbr>pseudo/',<br>
outdir='./'<br>
/<br>
&system<br>
ibrav= 4, A=17.65, B=17.65, C=16.882, cosAB=-0.5, cosAC=0, cosBC=0,<br>
nat= 75, ntyp= 2,<br>
ecutwfc =60.<br>
occupations='smearing', smearing='gaussian', degauss=0.01<br>
nspin=1<br>
/<br>
&electrons<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.2<br>
conv_thr = 1.0d-10<br>
/<br>
ATOMIC_SPECIES<br>
Te 127.6 Te_ONCV_PBE_FR-1.1.upf<br>
Mo 95.96 Mo_ONCV_PBE_FR-1.0.upf<br>
ATOMIC_POSITIONS {crystal}<br>
Te 0.134763127 0.067705673 0.314838709<br>
Te 0.135581610 0.267790815 0.313767464<br>
Te 0.134763126 0.467057438 0.314838722<br>
Te 0.133426199 0.666852373 0.315066533<br>
Te 0.133426206 0.866573824 0.315066528<br>
Te 0.333830680 0.067661368 0.314045748<br>
Te 0.337736908 0.270977783 0.312935985<br>
Te 0.337736909 0.466759125 0.312935994<br>
Te 0.333830676 0.666169311 0.314045769<br>
Te 0.333147629 0.866573820 0.315066533<br>
Te 0.532942565 0.067705695 0.314838702<br>
Te 0.533240880 0.270977796 0.312935965<br>
Mo 0.533333335 0.466666657 0.289322903<br>
Te 0.533240864 0.662263084 0.312935994<br>
Te 0.532942569 0.865236902 0.314838722<br>
Te 0.733136182 0.066568083 0.315103907<br>
Te 0.732209205 0.267790808 0.313767451<br>
Te 0.729022255 0.466759128 0.312935965<br>
Te 0.729022252 0.662263081 0.312935985<br>
Te 0.732209231 0.864418420 0.313767464<br>
Te 0.933431927 0.066568091 0.315103913<br>
Te 0.933431915 0.266863851 0.315103907<br>
Te 0.932294341 0.467057436 0.314838702<br>
Te 0.932338652 0.666169315 0.314045748<br>
Te 0.932294331 0.865236897 0.314838709<br>
Te 0.133264211 0.066582612 0.099418260<br>
Te 0.132725778 0.266362898 0.098974905<br>
Te 0.133264209 0.466681585 0.099418245<br>
Te 0.133234326 0.666468628 0.099305464<br>
Te 0.133234334 0.866765696 0.099305470<br>
Te 0.333453459 0.066906928 0.098996402<br>
Te 0.331845525 0.265879796 0.094385362<br>
Te 0.331845522 0.465965727 0.094385355<br>
Te 0.333453453 0.666546534 0.098996380<br>
Te 0.333531374 0.866765693 0.099305464<br>
Te 0.533318419 0.066582631 0.099418267<br>
Te 0.534034274 0.265879815 0.094385388<br>
Te 0.533333335 0.466666657 0.085781188<br>
Te 0.534034262 0.668154471 0.094385355<br>
Te 0.533318422 0.866735819 0.099418245<br>
Te 0.733260257 0.066630122 0.099465712<br>
Te 0.733637120 0.266362893 0.098974923<br>
Te 0.734120236 0.465965734 0.094385388<br>
Te 0.734120239 0.668154464 0.094385362<br>
Te 0.733637148 0.867274252 0.098974905<br>
Te 0.933369890 0.066630128 0.099465706<br>
Te 0.933369876 0.266739776 0.099465712<br>
Te 0.933417405 0.466681582 0.099418267<br>
Te 0.933093092 0.666546536 0.098996402<br>
Te 0.933417392 0.866735813 0.099418260<br>
Mo 0.066910177 0.133342732 0.207211832<br>
Mo 0.066910181 0.333567419 0.207211831<br>
Mo 0.066714643 0.533429235 0.207488709<br>
Mo 0.066613591 0.733306803 0.206964121<br>
Mo 0.066714624 0.933285385 0.207488709<br>
Mo 0.267519938 0.134476688 0.206033961<br>
Mo 0.268356012 0.334177979 0.204473191<br>
Mo 0.267519939 0.533043231 0.206033959<br>
Mo 0.266693218 0.733306792 0.206964121<br>
Mo 0.266693225 0.933386407 0.206964121<br>
Mo 0.466956762 0.134476690 0.206033961<br>
Mo 0.468945823 0.337891653 0.201981378<br>
Mo 0.468945838 0.531054173 0.201981377<br>
Mo 0.466956758 0.732480091 0.206033959<br>
Mo 0.466570767 0.933285385 0.207488709<br>
Mo 0.666432579 0.133342735 0.207211833<br>
Mo 0.665821985 0.334177980 0.204473191<br>
Mo 0.662108323 0.531054164 0.201981378<br>
Mo 0.665821981 0.731644003 0.204473191<br>
Mo 0.666432565 0.933089829 0.207211831<br>
Mo 0.866666673 0.133333333 0.207317092<br>
Mo 0.866657239 0.333567418 0.207211833<br>
Mo 0.865523322 0.533043230 0.206033961<br>
Mo 0.865523308 0.732480089 0.206033961<br>
Mo 0.866657248 0.933089841 0.207211832<br>
K_POINTS {automatic}<br>
2 2 1 0 0 0<br>
<br>
PP input file:<br>
&inputpp<br>
prefix='MoTe2ml_<wbr>super5x5relaxNOsoc_def_sm_scf'<wbr>,<br>
<br>
outdir='/home/mlessio/MoTe2/<wbr>NormConservingPseudo/<wbr>MONOLAYER/DEFECT_SIMULATION/<wbr>RemoveSOC/5x5x1/nspin1/<wbr>AddSmearing/PP_ILDOS/SCF/'<br>
filplot = 'MoTe2ml_5x5noSOCdef_VB-0.4eV_<wbr>VB'<br>
plot_num= 10<br>
emin=2.0832<br>
emax=2.4832<br>
/<br>
&plot<br>
iflag=3<br>
output_format=6<br>
fileout='MoTe2ml_5x5noSOCdef_<wbr>VB-0.4eV_VB.cube'<br>
/<br>
<br>
PP output:<br>
<br>
------------------------------<wbr>------------------------------<wbr>-------------<br>
<br>
[[27902,1],0]: A high-performance Open MPI point-to-point messaging module<br>
<br>
was unable to find any relevant network interfaces:<br>
<br>
<br>
Module: OpenFabrics (openib)<br>
<br>
Host: compute-0-5<br>
<br>
<br>
Another transport will be used instead, although this may result in<br>
<br>
lower performance.<br>
<br>
<br>
NOTE: You can disable this warning by setting the MCA parameter<br>
<br>
btl_base_warn_component_unused to 0.<br>
<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
<br>
<br>
Program POST-PROC v.5.4.0 starts on 29Jul2018 at 15:46:19<br>
<br>
<br>
This program is part of the open-source Quantum ESPRESSO suite<br>
<br>
for quantum simulation of materials; please cite<br>
<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
<br>
URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org</a>",<br>
<br>
in publications or presentations arising from this work. More details<br>
at<br>
<br>
<a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/quote</a><br>
<br>
<br>
Parallel version (MPI), running on 1 processors<br>
<br>
<br>
Reading data from directory:<br>
<br>
<br>
/home/mlessio/MoTe2/<wbr>NormConservingPseudo/<wbr>MONOLAYER/DEFECT_SIMULATION/<wbr>RemoveSOC/5x5x1/nspin1/<wbr>AddSmearing/PP_ILDOS/SCF/<wbr>MoTe2ml_super5x5relaxNOsoc_<wbr>def_sm_scf.save<br>
<br>
<br>
Info: using nr1, nr2, nr3 values from input<br>
<br>
<br>
Info: using nr1, nr2, nr3 values from input<br>
<br>
<br>
IMPORTANT: XC functional enforced from input :<br>
<br>
Exchange-correlation = PBE ( 1 4 3 4 0 0)<br>
<br>
Any further DFT definition will be discarded<br>
<br>
Please, verify this is what you really want<br>
<br>
<br>
<br>
G-vector sticks info<br>
<br>
--------------------<br>
<br>
sticks: dense smooth PW G-vecs: dense smooth PW<br>
<br>
Sum 18421 18421 4741 1930105 1930105 251743<br>
<br>
<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
<br>
Error in routine diropn (10):<br>
<br>
error opening<br>
/home/mlessio/MoTe2/<wbr>NormConservingPseudo/<wbr>MONOLAYER/DEFECT_SIMULATION/<wbr>RemoveSOC/5x5x1/nspin1/<wbr>AddSmearing/PP_ILDOS/SCF/<wbr>MoTe2ml_super5x5relaxNOsoc_<wbr>def_sm_scf.wfc1<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
<br>
<br>
stopping ...<br>
<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
<br>
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD<br>
<br>
with errorcode 1.<br>
<br>
<br>
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>
<br>
You may or may not see output from other processes, depending on<br>
<br>
exactly when Open MPI kills them.<br>
<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
<br>
<br>
On Mon, Jul 30, 2018 at 7:31 AM, Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>> wrote:<br>
<br>
> Are you sure the calculation is converged? If it stops because the a max<br>
> number of iterations has been reached (check the output carefully, or is<br>
> not obvious) the wfc file won't be created, unless you set disk_io to some<br>
> higher value (medium or high, I'm not sure). Of course the real problem<br>
> would be that the scf does not converge.<br>
><br>
> --<br>
> Lorenzo Paulatto<br>
> Written on a virtual keyboard with real fingers<br>
><br>
> On 29 Jul 2018 22:35, "Martina Lessio" <<a href="mailto:ml4132@columbia.edu">ml4132@columbia.edu</a>> wrote:<br>
><br>
> Dear all,<br>
><br>
> I am running some simulations of defects in MoTe2 slabs with the goal of<br>
> plotting the integrated local density of states.<br>
> I have been using different supercell sizes in order to simulate different<br>
> defect concentrations. However, when I use a relatively large supercell<br>
> (5x5), I start incurring the problem that the scf run does not seem to<br>
> print the .wfc1 (it only prints the .save folder). Due to the lack of the<br>
> .wfc1 file the post processing code crashes with the following<br>
> error message:<br>
><br>
> Error in routine diropn (10):<br>
> error opening filename.wfc1<br>
><br>
> I am having a hard time understanding the issue since I usually get the<br>
> .wfc1 file when I run an scf using wf_collect=.true. on smaller supercells.<br>
> My only guess is that this file is way too large to be printed given that<br>
> this is a relatively large supercell. However, I checked with my cluster<br>
> administrator and there should not be any space issue.<br>
> I am copying below my input file for the scf run that fails to print the<br>
> .wfc1 file (I am running version 5.4 of QE).<br>
><br>
> Thank you in advance for your help.<br>
><br>
> All the best,<br>
> Martina<br>
><br>
> --<br>
> Martina Lessio, Ph.D.<br>
> Frontiers of Science Lecturer in Discipline<br>
> Postdoctoral Research Scientist<br>
> Department of Chemistry<br>
> Columbia University<br>
><br>
> Input file:<br>
><br>
><br>
> &control<br>
> calculation = 'scf'<br>
> restart_mode='from_scratch',<br>
> prefix='MoTe2ml_<wbr>super5x5relaxNOsoc_def_sm_scf'<wbr>,<br>
> wf_collect=.TRUE.<br>
> pseudo_dir = '/home/mlessio/espresso-5.4.0/<wbr>pseudo/',<br>
> outdir='./'<br>
> /<br>
><br>
><br>
> &system<br>
> ibrav= 4, A=17.65, B=17.65, C=16.882, cosAB=-0.5, cosAC=0, cosBC=0,<br>
> nat= 75, ntyp= 2,<br>
> ecutwfc =60.<br>
> occupations='smearing', smearing='gaussian', degauss=0.01<br>
> nspin=1<br>
> /<br>
><br>
> &electrons<br>
> mixing_mode = 'plain'<br>
> mixing_beta = 0.2<br>
> conv_thr = 1.0d-10<br>
> /<br>
><br>
> ATOMIC_SPECIES<br>
> Te 127.6 Te_ONCV_PBE_FR-1.1.upf<br>
> Mo 95.96 Mo_ONCV_PBE_FR-1.0.upf<br>
><br>
> ATOMIC_POSITIONS {crystal}<br>
> Te 0.134763127 0.067705673 0.314838709<br>
> Te 0.135581610 0.267790815 0.313767464<br>
> Te 0.134763126 0.467057438 0.314838722<br>
> Te 0.133426199 0.666852373 0.315066533<br>
> Te 0.133426206 0.866573824 0.315066528<br>
> Te 0.333830680 0.067661368 0.314045748<br>
> Te 0.337736908 0.270977783 0.312935985<br>
> Te 0.337736909 0.466759125 0.312935994<br>
> Te 0.333830676 0.666169311 0.314045769<br>
> Te 0.333147629 0.866573820 0.315066533<br>
> Te 0.532942565 0.067705695 0.314838702<br>
> Te 0.533240880 0.270977796 0.312935965<br>
> Mo 0.533333335 0.466666657 0.289322903<br>
> Te 0.533240864 0.662263084 0.312935994<br>
> Te 0.532942569 0.865236902 0.314838722<br>
> Te 0.733136182 0.066568083 0.315103907<br>
> Te 0.732209205 0.267790808 0.313767451<br>
> Te 0.729022255 0.466759128 0.312935965<br>
> Te 0.729022252 0.662263081 0.312935985<br>
> Te 0.732209231 0.864418420 0.313767464<br>
> Te 0.933431927 0.066568091 0.315103913<br>
> Te 0.933431915 0.266863851 0.315103907<br>
> Te 0.932294341 0.467057436 0.314838702<br>
> Te 0.932338652 0.666169315 0.314045748<br>
> Te 0.932294331 0.865236897 0.314838709<br>
> Te 0.133264211 0.066582612 0.099418260<br>
> Te 0.132725778 0.266362898 0.098974905<br>
> Te 0.133264209 0.466681585 0.099418245<br>
> Te 0.133234326 0.666468628 0.099305464<br>
> Te 0.133234334 0.866765696 0.099305470<br>
> Te 0.333453459 0.066906928 0.098996402<br>
> Te 0.331845525 0.265879796 0.094385362<br>
> Te 0.331845522 0.465965727 0.094385355<br>
> Te 0.333453453 0.666546534 0.098996380<br>
> Te 0.333531374 0.866765693 0.099305464<br>
> Te 0.533318419 0.066582631 0.099418267<br>
> Te 0.534034274 0.265879815 0.094385388<br>
> Te 0.533333335 0.466666657 0.085781188<br>
> Te 0.534034262 0.668154471 0.094385355<br>
> Te 0.533318422 0.866735819 0.099418245<br>
> Te 0.733260257 0.066630122 0.099465712<br>
> Te 0.733637120 0.266362893 0.098974923<br>
> Te 0.734120236 0.465965734 0.094385388<br>
> Te 0.734120239 0.668154464 0.094385362<br>
> Te 0.733637148 0.867274252 0.098974905<br>
> Te 0.933369890 0.066630128 0.099465706<br>
> Te 0.933369876 0.266739776 0.099465712<br>
> Te 0.933417405 0.466681582 0.099418267<br>
> Te 0.933093092 0.666546536 0.098996402<br>
> Te 0.933417392 0.866735813 0.099418260<br>
> Mo 0.066910177 0.133342732 0.207211832<br>
> Mo 0.066910181 0.333567419 0.207211831<br>
> Mo 0.066714643 0.533429235 0.207488709<br>
> Mo 0.066613591 0.733306803 0.206964121<br>
> Mo 0.066714624 0.933285385 0.207488709<br>
> Mo 0.267519938 0.134476688 0.206033961<br>
> Mo 0.268356012 0.334177979 0.204473191<br>
> Mo 0.267519939 0.533043231 0.206033959<br>
> Mo 0.266693218 0.733306792 0.206964121<br>
> Mo 0.266693225 0.933386407 0.206964121<br>
> Mo 0.466956762 0.134476690 0.206033961<br>
> Mo 0.468945823 0.337891653 0.201981378<br>
> Mo 0.468945838 0.531054173 0.201981377<br>
> Mo 0.466956758 0.732480091 0.206033959<br>
> Mo 0.466570767 0.933285385 0.207488709<br>
> Mo 0.666432579 0.133342735 0.207211833<br>
> Mo 0.665821985 0.334177980 0.204473191<br>
> Mo 0.662108323 0.531054164 0.201981378<br>
> Mo 0.665821981 0.731644003 0.204473191<br>
> Mo 0.666432565 0.933089829 0.207211831<br>
> Mo 0.866666673 0.133333333 0.207317092<br>
> Mo 0.866657239 0.333567418 0.207211833<br>
> Mo 0.865523322 0.533043230 0.206033961<br>
> Mo 0.865523308 0.732480089 0.206033961<br>
> Mo 0.866657248 0.933089841 0.207211832<br>
><br>
> K_POINTS {automatic}<br>
> 2 2 1 0 0 0<br>
> ______________________________<wbr>_________________<br>
> users mailing list<br>
> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-<wbr>espresso.org/mailman/listinfo/<wbr>users</a><br>
><br>
><br>
><br>
> ______________________________<wbr>_________________<br>
> users mailing list<br>
> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-<wbr>espresso.org/mailman/listinfo/<wbr>users</a><br>
><br>
<br>
<br>
<br>
-- <br>
Martina Lessio, Ph.D.<br>
Frontiers of Science Lecturer in Discipline<br>
Postdoctoral Research Scientist<br>
Department of Chemistry<br>
Columbia University<br>
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------------------------------<br>
<br>
Message: 5<br>
Date: Mon, 30 Jul 2018 23:41:13 +0900<br>
From: Christoph Wolf <wolf.christoph@qns.science><br>
To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a>><br>
Subject: [QE-users] Projected bulk band structure - how to?<br>
Message-ID:<br>
<<a href="mailto:CAMC_G_5iN_tomNSw5DUvHCXCs0Q7JZZuCceyPXnvNkgENPPGOQ@mail.gmail.com">CAMC_G_5iN_<wbr>tomNSw5DUvHCXCs0Q7JZZuCceyPXnv<wbr>NkgENPPGOQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
<br>
I apologize for this fairly general question but after several hours of<br>
reading I cannot quite wrap my head around how to calculate the "projected<br>
bulk" band structure (to identify surface states).<br>
<br>
I tried the fairly simple (001) surface of Ag but I am quite sure I am<br>
doing something wrong.<br>
<br>
I can construct a slab model (lets assume an orthorhombic cell with lattice<br>
vectors (a,0,0), (0,a,) and (0,0,b)) exposing the 001 surface and calculate<br>
a "x-y" band structure along a high symmetry path, e.g. Gamma - X - M -<br>
Gamma (where X=(0.5, 0,0), M=(0.5, 0.5,0) in crystal_b coordinates).<br>
<br>
Silver bulk (fcc) has different basis vectors (ibrav=2: v1 = (a/2)(-1,0,1),<br>
v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)). Now I want to project the fcc BZ<br>
onto the 2-D BZ from the slab (or is this already wrong?), I take the path<br>
from G(0,0,0) to X(0.5,0,0) as an example. How do I define the equivalent<br>
"bulk" band circuit for the "bands" calculation?<br>
<br>
Any hint is greatly appreciated - thank you for your time and effort!<br>
<br>
Best,<br>
Chris<br>
<br>
<br>
<br>
-- <br>
Postdoctoral Researcher<br>
Center for Quantum Nanoscience, Institute for Basic Science<br>
Ewha Womans University, Seoul, South Korea<br>
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Message: 6<br>
Date: Mon, 30 Jul 2018 15:43:45 +0000 (UTC)<br>
From: mahrouche fay???al <<a href="mailto:mahrouche_fayssal@yahoo.fr">mahrouche_fayssal@yahoo.fr</a>><br>
To: "<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a>"<br>
<<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a>><br>
Subject: [QE-users] how to calculate with QHA on quantum espresso 6.3<br>
when I made the calculations (Run Me) all the empty output plug<br>
Message-ID: <<a href="mailto:770216241.5442101.1532965425695@mail.yahoo.com">770216241.5442101.<wbr>1532965425695@mail.yahoo.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
<br>
<br>
<br>
howto calculate with QHA on quantum espresso 6.3 when I made thecalculations (Run Me) all the empty output plug.<br>
<br>
<br>
<br>
Thank you very much in advance,<br>
Best regards,<br>
MAHROUCHE FAYSSAL Ph.D.<br>
Department of Physics<br>
University of Bejaia<br>
Physics, Materials science and nano-composites<br>
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<br>
Message: 7<br>
Date: Mon, 30 Jul 2018 12:37:01 -0700<br>
From: Iftikhar Ahmad Niaz <<a href="mailto:iniaz@ucsd.edu">iniaz@ucsd.edu</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
Subject: [QE-users] Using Bands.x for quantum espresso version 6.3<br>
Message-ID:<br>
<CAC03uTx738GLGfkN=<a href="mailto:5gwrg_bgNJ%2B-5g9zcrgzp43tq8FYfLs3Q@mail.gmail.com">5gwrg_bgNJ+<wbr>-5g9zcrgzp43tq8FYfLs3Q@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi all<br>
<br>
I'm trying to generate band diagram plot with QE version 6.3. Scf run and<br>
Bands run works fine in parallel version. However, after the bands run,<br>
when I try to generate .dat file using bands.x, I get error listed below. I<br>
also found that now the wavefunctions are written in the directory<br>
prefix.save not like previous versions where it was used to be prefix.save/K<br>
FYI: I'm using same parallel scheme (no of cores, k point division etc.)<br>
for scf, bands run for pw.x and bands.x and my wf_collect is set to .true.<br>
<br>
Error message:<br>
<br>
forrtl: severe (24): end-of-file during read, unit 99, file<br>
/../out/prefix.save/wfc1.dat<br>
Image PC Routine Line Source<br>
<br>
bands.x 0000000000B4F423 Unknown Unknown Unknown<br>
bands.x 0000000000B7EE74 Unknown Unknown Unknown<br>
bands.x 00000000007EFABE Unknown Unknown Unknown<br>
bands.x 00000000005C6C6A Unknown Unknown Unknown<br>
bands.x 000000000045F567 Unknown Unknown Unknown<br>
bands.x 0000000000411374 Unknown Unknown Unknown<br>
bands.x 0000000000410F9E Unknown Unknown Unknown<br>
libc.so.6 00000030C5A1ED1D Unknown Unknown Unknown<br>
bands.x 0000000000410EA9 Unknown Unknown Unknown<br>
..............<br>
..............<br>
<br>
[1:tscc-0-4] unexpected disconnect completion event from [0:tscc-0-6]<br>
[2:tscc-0-62] unexpected disconnect completion event from [0:tscc-0-6]<br>
[11:tscc-0-35] unexpected disconnect completion event from [0:tscc-0-6]<br>
<br>
I would highly appreciate if someone could share their experience in<br>
solving this issue.<br>
<br>
Regards<br>
<br>
<br>
-- <br>
Iftikhar Ahmad Niaz<br>
Graduate Student Researcher<br>
Department of Electrical and Computer Engineering <<a href="http://www.ece.ucsd.edu/" rel="noreferrer" target="_blank">http://www.ece.ucsd.edu/</a>><br>
University of California, San Diego <<a href="http://www.ucsd.edu/" rel="noreferrer" target="_blank">http://www.ucsd.edu/</a>><br>
CA 92093,USA<br>
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Message: 8<br>
Date: Mon, 30 Jul 2018 23:37:52 +0000<br>
From: ??? <<a href="mailto:minoru.otani@aist.go.jp">minoru.otani@aist.go.jp</a>><br>
To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a>><br>
Subject: Re: [QE-users] Applying ESM with field makes no difference<br>
Message-ID: <<a href="mailto:DCC7E577-10CA-457A-838F-48E845C4D97F@aist.go.jp">DCC7E577-10CA-457A-838F-<wbr>48E845C4D97F@aist.go.jp</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Jibiao,<br>
<br>
If you want apply electric field (or apply bias potential) to CO molecule on Fe(100) surface, bc3 is the right ESM boundary condition. But you can not use ?esm_efield? in this boundary condition. Instead of ?esm_efield? you can control the electric field (bias potential) by changing the ?tot_charge?.<br>
<br>
The keyword ?esm_efield? does not work with bc3. It works only with bc2. I will put a checking sequence for those combinations.<br>
<br>
FYI:<br>
In ESM_example directory, you can find some in/output files for bc2 and bc3 calculations.<br>
Al001_bc3_m002, Al001_bc3_p002: Bias potential applied by adding/subtracting charge with tot_charge!=0 value.<br>
Al001_bc3_vm05, Al001_bc3_vp05: Bias potential applied by changing the fermi energy with FCP.<br>
The magnitude of the applied electric field can be estimated by plotting XXX.esm1 data. (slop of the electric field in vacuum region)<br>
<br>
Al001_bc2_efield: Electric field applied by parallel capacitor whose electrode are composed of ESM. In this case you can change the electric field by ?esm_efield.?<br>
<br>
I recommend you to plot all XXX.esm1 files to get intuitive image of those models.<br>
<br>
Best regard,<br>
Minoru<br>
<br>
------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>--------------<br>
Minoru Otani<br>
National Institute of Advanced Industrial Science and Technology,<br>
Research Centre for Computational Design of Advanced Functional Materials<br>
E-mail: <a href="mailto:minoru.otani@aist.go.jp">minoru.otani@aist.go.jp</a><<wbr>mailto:<a href="mailto:minoru.otani@aist.go.jp">minoru.otani@aist.go.jp</a><wbr>><br>
------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>--------------<br>
<br>
From: users <<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-<wbr>espresso.org</a>> on behalf of jibiaoli <<a href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>><br>
Reply-To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a>><br>
Date: Monday, July 30, 2018 21:12<br>
To: users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a>><br>
Subject: [QE-users] Applying ESM with field makes no difference<br>
<br>
Hi, all<br>
I encountered strange outcome when studying CO/Fe(100). I am puzzled by the output that applying ESM with field makes no difference. The two inputs below give exact the same atomic positions. What's wrong with my calcuations?<br>
<br>
Best<br>
<br>
Jibiao Li<br>
<br>
Yangtze Normal University, China<br>
<br>
&CONTROL<br>
calculation = 'relax' ,<br>
restart_mode = 'from_scratch' ,<br>
outdir = './' ,<br>
pseudo_dir = '/home/jibiaoli/pseudo/' ,<br>
prefix = 'HbHb' ,<br>
disk_io = 'high' ,<br>
/<br>
&SYSTEM<br>
ibrav = 6,<br>
celldm(1) = 16.270548418,<br>
celldm(3) = 2.32,<br>
nat = 40,<br>
ntyp = 3,<br>
ecutwfc = 31 ,<br>
ecutrho = 180 ,<br>
occupations = 'smearing' ,<br>
degauss = 0.05D0 ,<br>
smearing = 'methfessel-paxton' ,<br>
nspin = 2 ,<br>
starting_magnetization(1) = -0.1,<br>
starting_magnetization(2) = -0.1,<br>
starting_magnetization(3) = 2.9,<br>
vdw_corr = 'DFT-D' ,<br>
assume_isolated='esm',<br>
esm_bc='bc3',<br>
esm_efield=0.05,<br>
tot_charge=0,<br>
/<br>
&ELECTRONS<br>
mixing_beta = 0.2D0 ,<br>
diagonalization = 'david' ,<br>
/<br>
&IONS<br>
/<br>
&CELL<br>
/<br>
ATOMIC_SPECIES<br>
O 15.99900 O.pbe-van_ak.UPF<br>
C 12.00100 C.pbe-van_ak.UPF<br>
Fe 55.85000 Fe.pbe-sp-van_ak.UPF<br>
ATOMIC_POSITIONS angstrom<br>
O 0.435731209 4.297150741 5.783215393<br>
C 1.415476256 4.314337736 4.904481400<br>
O 5.292306396 4.294109259 5.781265918<br>
C 4.314225855 4.315135770 4.900706625<br>
Fe -0.012341341 -0.003516635 4.245275756<br>
Fe 2.873016621 0.003004695 4.246380891<br>
Fe 5.751848757 0.000778604 4.247489885<br>
Fe 0.003468865 2.820757930 4.308668270<br>
Fe 2.866091124 3.025057374 4.381326638<br>
Fe 5.731480296 2.820669710 4.309918051<br>
Fe 0.007703798 5.793338342 4.309087621<br>
Fe 2.866858579 5.591947235 4.389349130<br>
Fe 5.726390019 5.792796829 4.309560875<br>
Fe 1.435000000 1.435000000 2.870000000 0 0 0<br>
Fe 4.305000000 1.435000000 2.870000000 0 0 0<br>
Fe 7.175000000 1.435000000 2.870000000 0 0 0<br>
Fe 1.435000000 4.305000000 2.870000000 0 0 0<br>
Fe 4.305000000 4.305000000 2.870000000 0 0 0<br>
Fe 7.175000000 4.305000000 2.870000000 0 0 0<br>
Fe 1.435000000 7.175000000 2.870000000 0 0 0<br>
Fe 4.305000000 7.175000000 2.870000000 0 0 0<br>
Fe 7.175000000 7.175000000 2.870000000 0 0 0<br>
Fe 0.000000000 0.000000000 1.435000000 0 0 0<br>
Fe 2.870000000 0.000000000 1.435000000 0 0 0<br>
Fe 5.740000000 0.000000000 1.435000000 0 0 0<br>
Fe 0.000000000 2.870000000 1.435000000 0 0 0<br>
Fe 2.870000000 2.870000000 1.435000000 0 0 0<br>
Fe 5.740000000 2.870000000 1.435000000 0 0 0<br>
Fe 0.000000000 5.740000000 1.435000000 0 0 0<br>
Fe 2.870000000 5.740000000 1.435000000 0 0 0<br>
Fe 5.740000000 5.740000000 1.435000000 0 0 0<br>
Fe 1.435000000 1.435000000 0.000000000 0 0 0<br>
Fe 4.305000000 1.435000000 0.000000000 0 0 0<br>
Fe 7.175000000 1.435000000 0.000000000 0 0 0<br>
Fe 1.435000000 4.305000000 0.000000000 0 0 0<br>
Fe 4.305000000 4.305000000 0.000000000 0 0 0<br>
Fe 7.175000000 4.305000000 0.000000000 0 0 0<br>
Fe 1.435000000 7.175000000 0.000000000 0 0 0<br>
Fe 4.305000000 7.175000000 0.000000000 0 0 0<br>
Fe 7.175000000 7.175000000 0.000000000 0 0 0<br>
K_POINTS automatic<br>
3 3 1 0 0 0<br>
<br>
<br>
&CONTROL<br>
calculation = 'vc-relax' ,<br>
restart_mode = 'from_scratch' ,<br>
outdir = './' ,<br>
pseudo_dir = '/home/jibiaoli/pseudo/' ,<br>
prefix = 'HbHb' ,<br>
disk_io = 'high' ,<br>
/<br>
&SYSTEM<br>
ibrav = 6,<br>
celldm(1) = 16.270548418,<br>
celldm(3) = 2.32,<br>
nat = 40,<br>
ntyp = 3,<br>
ecutwfc = 31 ,<br>
ecutrho = 180 ,<br>
occupations = 'smearing' ,<br>
degauss = 0.05D0 ,<br>
smearing = 'methfessel-paxton' ,<br>
nspin = 2 ,<br>
starting_magnetization(1) = -0.1,<br>
starting_magnetization(2) = -0.1,<br>
starting_magnetization(3) = 2.9,<br>
vdw_corr = 'DFT-D' ,<br>
/<br>
&ELECTRONS<br>
mixing_beta = 0.2D0 ,<br>
diagonalization = 'david' ,<br>
/<br>
&IONS<br>
/<br>
&CELL<br>
/<br>
ATOMIC_SPECIES<br>
O 15.99900 O.pbe-van_ak.UPF<br>
C 12.00100 C.pbe-van_ak.UPF<br>
Fe 55.85000 Fe.pbe-sp-van_ak.UPF<br>
ATOMIC_POSITIONS angstrom<br>
O 0.435731209 4.297150741 5.783215393<br>
C 1.415476256 4.314337736 4.904481400<br>
O 5.292306396 4.294109259 5.781265918<br>
C 4.314225855 4.315135770 4.900706625<br>
Fe -0.012341341 -0.003516635 4.245275756<br>
Fe 2.873016621 0.003004695 4.246380891<br>
Fe 5.751848757 0.000778604 4.247489885<br>
Fe 0.003468865 2.820757930 4.308668270<br>
Fe 2.866091124 3.025057374 4.381326638<br>
Fe 5.731480296 2.820669710 4.309918051<br>
Fe 0.007703798 5.793338342 4.309087621<br>
Fe 2.866858579 5.591947235 4.389349130<br>
Fe 5.726390019 5.792796829 4.309560875<br>
Fe 1.435000000 1.435000000 2.870000000 0 0 0<br>
Fe 4.305000000 1.435000000 2.870000000 0 0 0<br>
Fe 7.175000000 1.435000000 2.870000000 0 0 0<br>
Fe 1.435000000 4.305000000 2.870000000 0 0 0<br>
Fe 4.305000000 4.305000000 2.870000000 0 0 0<br>
Fe 7.175000000 4.305000000 2.870000000 0 0 0<br>
Fe 1.435000000 7.175000000 2.870000000 0 0 0<br>
Fe 4.305000000 7.175000000 2.870000000 0 0 0<br>
Fe 7.175000000 7.175000000 2.870000000 0 0 0<br>
Fe 0.000000000 0.000000000 1.435000000 0 0 0<br>
Fe 2.870000000 0.000000000 1.435000000 0 0 0<br>
Fe 5.740000000 0.000000000 1.435000000 0 0 0<br>
Fe 0.000000000 2.870000000 1.435000000 0 0 0<br>
Fe 2.870000000 2.870000000 1.435000000 0 0 0<br>
Fe 5.740000000 2.870000000 1.435000000 0 0 0<br>
Fe 0.000000000 5.740000000 1.435000000 0 0 0<br>
Fe 2.870000000 5.740000000 1.435000000 0 0 0<br>
Fe 5.740000000 5.740000000 1.435000000 0 0 0<br>
Fe 1.435000000 1.435000000 0.000000000 0 0 0<br>
Fe 4.305000000 1.435000000 0.000000000 0 0 0<br>
Fe 7.175000000 1.435000000 0.000000000 0 0 0<br>
Fe 1.435000000 4.305000000 0.000000000 0 0 0<br>
Fe 4.305000000 4.305000000 0.000000000 0 0 0<br>
Fe 7.175000000 4.305000000 0.000000000 0 0 0<br>
Fe 1.435000000 7.175000000 0.000000000 0 0 0<br>
Fe 4.305000000 7.175000000 0.000000000 0 0 0<br>
Fe 7.175000000 7.175000000 0.000000000 0 0 0<br>
K_POINTS automatic<br>
3 3 1 0 0 0<br>
<br>
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Message: 9<br>
Date: Tue, 31 Jul 2018 14:28:41 +0900<br>
From: Christoph Wolf <wolf.christoph@qns.science><br>
To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a>>,<br>
<a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a><br>
Subject: [QE-users] Problem with compiling thermo_pw (with QE 6.3)<br>
Message-ID:<br>
<<a href="mailto:CAMC_G_61c3DbSGQm2eEPpB1ns0QYZHVL8TcgHr8KR3fntSvt4Q@mail.gmail.com">CAMC_G_<wbr>61c3DbSGQm2eEPpB1ns0QYZHVL8Tcg<wbr>Hr8KR3fntSvt4Q@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
<br>
after reading up on the possibility to calculate "bulk projected bands" I<br>
found that thermo_pw should be able to do this. However I am unable to<br>
compile the latest version with qe 6.3.<br>
<br>
My ./configure log is attached. I can build the entire QE package (except<br>
yambo - that one never works out of the box) using intel MKL and compilers<br>
by issuing<br>
<br>
*./configure --enable-shared --enable-parallel --with-scalapack=intel<br>
CC=mpicc F77=mpif90 FC=mpif90*<br>
<br>
(alternative mpifort seems to be working as well)<br>
<br>
*The following libraries have been found:*<br>
* BLAS_LIBS= -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core*<br>
* LAPACK_LIBS=*<br>
* SCALAPACK_LIBS=-lmkl_<wbr>scalapack_lp64 -lmkl_blacs_intelmpi_lp64*<br>
*<br>
FFT_LIBS=-L/opt/intel/<wbr>compilers_and_libraries_2018.<wbr>0.128/linux/mkl/intel64*<br>
<br>
*Please check if this is what you expect.*<br>
<br>
after patching thermo_pw into QE (make join_qe) make thermo_pw fails<br>
initially with a truncation error<br>
<br>
*phdos_module.f90:392:132: Error: Line truncated at (1)<br>
[-Werror=line-truncation]*<br>
*f951: some warnings being treated as errors*<br>
<br>
which can be overcome by using -ffree-line-length-none but then make fails<br>
again whilst looking for a module called wavefunctions_module.mod which,<br>
apparently does not exist in QE/Modules<br>
<br>
*add_zstar_ue.f90:20:6:*<br>
<br>
* USE wavefunctions_module, ONLY: evc*<br>
* 1*<br>
*Fatal Error: Can't open module file ?wavefunctions_module.mod? for reading<br>
at (1): No such file or directory*<br>
*compilation terminated.*<br>
*make[2]: *** [add_zstar_ue.o] Error 1*<br>
*make[1]: *** [thermo_qe] Error 1*<br>
*make: *** [thermo_pw] Error 1*<br>
<br>
<br>
Has anyone encountered (and overcome..) this problem? Any hint is greatly<br>
appreciated!<br>
<br>
Best,<br>
Chris<br>
<br>
-- <br>
Postdoctoral Researcher<br>
Center for Quantum Nanoscience, Institute for Basic Science<br>
Ewha Womans University, Seoul, South Korea<br>
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<br>
------------------------------<br>
<br>
Message: 10<br>
Date: Tue, 31 Jul 2018 09:54:21 +0200<br>
From: Pietro Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
Subject: Re: [QE-users] Problem with compiling thermo_pw (with QE 6.3)<br>
Message-ID: <<a href="mailto:8da3955a-ff6b-3346-7e51-46b7ffd45ddb@sissa.it">8da3955a-ff6b-3346-7e51-<wbr>46b7ffd45ddb@sissa.it</a>><br>
Content-Type: text/plain; charset="utf-8"; Format="flowed"<br>
<br>
are you sure that you are using qe-6.3.<br>
<br>
The wavefunction_module has been? renamed just after the release so its <br>
current name is wavefunctions.<br>
<br>
If you are actually using the development branch of the repository you <br>
should indeed meet? this issue.<br>
<br>
If this is the case before merging thermo_pw you should revert to qe-6.3.<br>
<br>
If you are using a git repository it is quite simple to do it just do<br>
<br>
git checkout qe-6.3<br>
<br>
and git checkout -b <branch-name><br>
<br>
to save the current status in a local branch<br>
<br>
otherwise just download the tarball of the qe-6.3 release.<br>
<br>
<br>
On 31/07/2018 07:28, Christoph Wolf wrote:<br>
> Dear all,<br>
><br>
> after reading up on the possibility to calculate "bulk projected <br>
> bands" I found that thermo_pw should be able to do this. However I am <br>
> unable to compile the latest version with qe 6.3.<br>
><br>
> My ./configure log is attached. I can build the entire QE package <br>
> (except yambo - that one never works out of the box) using intel MKL <br>
> and compilers by issuing<br>
><br>
> /./configure --enable-shared? --enable-parallel <br>
> --with-scalapack=intel? CC=mpicc? F77=mpif90? ?FC=mpif90/<br>
> /<br>
> /<br>
> (alternative?mpifort seems to be working as well)<br>
> /<br>
> /<br>
> /The following libraries have been found:/<br>
> /? BLAS_LIBS=? -lmkl_intel_lp64? -lmkl_intel_thread -lmkl_core/<br>
> /? LAPACK_LIBS=/<br>
> /? SCALAPACK_LIBS=-lmkl_<wbr>scalapack_lp64 -lmkl_blacs_intelmpi_lp64/<br>
> /FFT_LIBS=-L/opt/intel/<wbr>compilers_and_libraries_2018.<wbr>0.128/linux/mkl/intel64/<br>
> //<br>
> /Please check if this is what you expect./<br>
><br>
> after patching thermo_pw into QE (make join_qe) make thermo_pw fails <br>
> initially with a truncation error<br>
> /<br>
> /<br>
> /phdos_module.f90:392:132: Error: Line truncated at (1) <br>
> [-Werror=line-truncation]/<br>
> /f951: some warnings being treated as errors/<br>
><br>
> which can be overcome by using -ffree-line-length-none?but then make <br>
> fails again whilst looking for a module called <br>
> wavefunctions_module.mod which, apparently does not exist in QE/Modules<br>
><br>
> /add_zstar_ue.f90:20:6:/<br>
> /<br>
> /<br>
> /? ?USE wavefunctions_module,? ONLY: evc/<br>
> /? ? ? 1/<br>
> /Fatal Error: Can't open module file ?wavefunctions_module.mod? for <br>
> reading at (1): No such file or directory/<br>
> /compilation terminated./<br>
> /make[2]: *** [add_zstar_ue.o] Error 1/<br>
> /make[1]: *** [thermo_qe] Error 1/<br>
> /make: *** [thermo_pw] Error 1/<br>
><br>
><br>
> Has anyone encountered (and overcome..) this problem? Any hint is <br>
> greatly appreciated!<br>
><br>
> Best,<br>
> Chris<br>
><br>
> -- <br>
> Postdoctoral Researcher<br>
> Center for Quantum Nanoscience, Institute for Basic Science<br>
> Ewha Womans University, Seoul, South Korea<br>
><br>
><br>
> ______________________________<wbr>_________________<br>
> users mailing list<br>
> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-<wbr>espresso.org/mailman/listinfo/<wbr>users</a><br>
<br>
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<br>
Message: 11<br>
Date: Tue, 31 Jul 2018 09:56:08 +0200<br>
From: Andrea Dal Corso <<a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
Subject: Re: [QE-users] Problem with compiling thermo_pw (with QE 6.3)<br>
Message-ID: <<a href="mailto:1533023768.28776.6.camel@ulisse.cm.sissa.it">1533023768.28776.6.camel@<wbr>ulisse.cm.sissa.it</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
On Tue, 2018-07-31 at 14:28 +0900, Christoph Wolf wrote:<br>
> Dear all,<br>
> <br>
> after reading up on the possibility to calculate "bulk projected bands" I<br>
> found that thermo_pw should be able to do this. However I am unable to<br>
> compile the latest version with qe 6.3.<br>
> <br>
> My ./configure log is attached. I can build the entire QE package (except<br>
> yambo - that one never works out of the box) using intel MKL and compilers<br>
> by issuing<br>
> <br>
> *./configure --enable-shared --enable-parallel --with-scalapack=intel<br>
> CC=mpicc F77=mpif90 FC=mpif90*<br>
> <br>
> (alternative mpifort seems to be working as well)<br>
> <br>
> *The following libraries have been found:*<br>
> * BLAS_LIBS= -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core*<br>
> * LAPACK_LIBS=*<br>
> * SCALAPACK_LIBS=-lmkl_<wbr>scalapack_lp64 -lmkl_blacs_intelmpi_lp64*<br>
> *<br>
> FFT_LIBS=-L/opt/intel/<wbr>compilers_and_libraries_2018.<wbr>0.128/linux/mkl/intel64*<br>
> <br>
> *Please check if this is what you expect.*<br>
> <br>
> after patching thermo_pw into QE (make join_qe) make thermo_pw fails<br>
> initially with a truncation error<br>
> <br>
> *phdos_module.f90:392:132: Error: Line truncated at (1)<br>
> [-Werror=line-truncation]*<br>
> *f951: some warnings being treated as errors*<br>
> <br>
Thank you for reporting this. There a problem in the git version of<br>
thermo_pw at line 392 a \ should be &.<br>
<br>
<br>
> which can be overcome by using -ffree-line-length-none but then make fails<br>
> again whilst looking for a module called wavefunctions_module.mod which,<br>
> apparently does not exist in QE/Modules<br>
<br>
Please note that the git version of thermo_pw is aligned with quantum<br>
espresso 6.3, the official distributed version, not the git version of<br>
q-e.<br>
In quantum espresso 6.3 there is a file Module/wavefunctions.f90 that<br>
contains wavefunction_module.<br>
<br>
Andrea<br>
<br>
<br>
<br>
<br>
> <br>
> *add_zstar_ue.f90:20:6:*<br>
> <br>
> * USE wavefunctions_module, ONLY: evc*<br>
> * 1*<br>
> *Fatal Error: Can't open module file ?wavefunctions_module.mod? for reading<br>
> at (1): No such file or directory*<br>
> *compilation terminated.*<br>
> *make[2]: *** [add_zstar_ue.o] Error 1*<br>
> *make[1]: *** [thermo_qe] Error 1*<br>
> *make: *** [thermo_pw] Error 1*<br>
> <br>
> <br>
> Has anyone encountered (and overcome..) this problem? Any hint is greatly<br>
> appreciated!<br>
> <br>
> Best,<br>
> Chris<br>
> <br>
> ______________________________<wbr>_________________<br>
> users mailing list<br>
> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-<wbr>espresso.org/mailman/listinfo/<wbr>users</a><br>
<br>
-- <br>
Andrea Dal Corso Tel. 0039-040-3787428<br>
SISSA, Via Bonomea 265 Fax. 0039-040-3787249<br>
I-34136 Trieste (Italy) e-mail: <a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 12<br>
Date: Tue, 31 Jul 2018 10:25:22 +0200<br>
From: Pietro Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.<wbr>org</a><br>
Subject: Re: [QE-users] File .wfc1 is not generated by scf run<br>
Message-ID: <<a href="mailto:9666062f-0f03-ae44-d9d6-830d7f40c3a4@sissa.it">9666062f-0f03-ae44-d9d6-<wbr>830d7f40c3a4@sissa.it</a>><br>
Content-Type: text/plain; charset="utf-8"; Format="flowed"<br>
<br>
I don't know what to suggest.<br>
<br>
If the issue were the size of the wfc file ( I don't know why it should <br>
be though ) you can run the? postprocessing code using more processes , <br>
this will split the .wfc file in as many files as the number of mpi <br>
processes.<br>
<br>
other thing one can try is to run scf with wf_collect set to false and <br>
disk_io set to high and see if pw is able to write the .wfc files that <br>
then could be read directly by the pp code ( which in this case must be <br>
executed with the same number of processes as pw )<br>
<br>
<br>
On 30/07/2018 15:56, Martina Lessio wrote:<br>
> Dear Pietro and Lorenzo,<br>
><br>
> Thanks so much for your prompt response, I really appreciate it. Here <br>
> are my answers to your questions:<br>
> - Pietro, thanks so much for explaining the process by which the .wfc1 <br>
> file gets created, I was obviously confused about it. I checked and, <br>
> like you said, I have .dat files in the folders corresponding to <br>
> different k-points in the .save folder. I also don't have a .wfc1 file <br>
> right after running the scf. So this all looks correct based on what <br>
> you said.<br>
> I did not report the error message verbatim, the name of the .wfc1 <br>
> file is printed correctly in the post processing output. I will copy <br>
> below my input for the postprocessing code and also the full output I <br>
> get in case it might help understand the issue.<br>
><br>
> - Lorenzo, yes, I double-checked and my scf calculation is converged.<br>
><br>
> I would really appreciate any further suggestion. Once again, I did <br>
> not experience such issues with smaller supercell so maybe that gives <br>
> us a clue to what the issue is?<br>
> I ?am copying below the scf input, the PP input and the PP output with <br>
> the error message.<br>
><br>
> Thank you so much!<br>
><br>
> All the best,<br>
> Martina<br>
><br>
> SCF input file:<br>
> ?&control<br>
> ? ? calculation = 'scf'<br>
> ? ? restart_mode='from_scratch',<br>
> ? ? prefix='MoTe2ml_<wbr>super5x5relaxNOsoc_def_sm_scf'<wbr>,<br>
> ? ? wf_collect=.TRUE.<br>
> ? ? pseudo_dir = '/home/mlessio/espresso-5.4.0/<wbr>pseudo/',<br>
> ? ? outdir='./'<br>
> ?/<br>
> ?&system<br>
> ? ? ibrav= 4, A=17.65, B=17.65, C=16.882, cosAB=-0.5, cosAC=0, cosBC=0,<br>
> ? ? nat= 75, ntyp= 2,<br>
> ? ? ecutwfc =60.<br>
> ? ? occupations='smearing', smearing='gaussian', degauss=0.01<br>
> ? ? nspin=1<br>
> ?/<br>
> ?&electrons<br>
> ? ? mixing_mode = 'plain'<br>
> ? ? mixing_beta = 0.2<br>
> ? ? conv_thr = ?1.0d-10<br>
> ?/<br>
> ATOMIC_SPECIES<br>
> ?Te ?127.6 Te_ONCV_PBE_FR-1.1.upf<br>
> ?Mo ?95.96 Mo_ONCV_PBE_FR-1.0.upf<br>
> ATOMIC_POSITIONS {crystal}<br>
> Te ? ? ? 0.134763127 ? 0.067705673 ? 0.314838709<br>
> Te ? ? ? 0.135581610 ? 0.267790815 ? 0.313767464<br>
> Te ? ? ? 0.134763126 ? 0.467057438 ? 0.314838722<br>
> Te ? ? ? 0.133426199 ? 0.666852373 ? 0.315066533<br>
> Te ? ? ? 0.133426206 ? 0.866573824 ? 0.315066528<br>
> Te ? ? ? 0.333830680 ? 0.067661368 ? 0.314045748<br>
> Te ? ? ? 0.337736908 ? 0.270977783 ? 0.312935985<br>
> Te ? ? ? 0.337736909 ? 0.466759125 ? 0.312935994<br>
> Te ? ? ? 0.333830676 ? 0.666169311 ? 0.314045769<br>
> Te ? ? ? 0.333147629 ? 0.866573820 ? 0.315066533<br>
> Te ? ? ? 0.532942565 ? 0.067705695 ? 0.314838702<br>
> Te ? ? ? 0.533240880 ? 0.270977796 ? 0.312935965<br>
> Mo ? ? ? 0.533333335 ? 0.466666657 ? 0.289322903<br>
> Te ? ? ? 0.533240864 ? 0.662263084 ? 0.312935994<br>
> Te ? ? ? 0.532942569 ? 0.865236902 ? 0.314838722<br>
> Te ? ? ? 0.733136182 ? 0.066568083 ? 0.315103907<br>
> Te ? ? ? 0.732209205 ? 0.267790808 ? 0.313767451<br>
> Te ? ? ? 0.729022255 ? 0.466759128 ? 0.312935965<br>
> Te ? ? ? 0.729022252 ? 0.662263081 ? 0.312935985<br>
> Te ? ? ? 0.732209231 ? 0.864418420 ? 0.313767464<br>
> Te ? ? ? 0.933431927 ? 0.066568091 ? 0.315103913<br>
> Te ? ? ? 0.933431915 ? 0.266863851 ? 0.315103907<br>
> Te ? ? ? 0.932294341 ? 0.467057436 ? 0.314838702<br>
> Te ? ? ? 0.932338652 ? 0.666169315 ? 0.314045748<br>
> Te ? ? ? 0.932294331 ? 0.865236897 ? 0.314838709<br>
> Te ? ? ? 0.133264211 ? 0.066582612 ? 0.099418260<br>
> Te ? ? ? 0.132725778 ? 0.266362898 ? 0.098974905<br>
> Te ? ? ? 0.133264209 ? 0.466681585 ? 0.099418245<br>
> Te ? ? ? 0.133234326 ? 0.666468628 ? 0.099305464<br>
> Te ? ? ? 0.133234334 ? 0.866765696 ? 0.099305470<br>
> Te ? ? ? 0.333453459 ? 0.066906928 ? 0.098996402<br>
> Te ? ? ? 0.331845525 ? 0.265879796 ? 0.094385362<br>
> Te ? ? ? 0.331845522 ? 0.465965727 ? 0.094385355<br>
> Te ? ? ? 0.333453453 ? 0.666546534 ? 0.098996380<br>
> Te ? ? ? 0.333531374 ? 0.866765693 ? 0.099305464<br>
> Te ? ? ? 0.533318419 ? 0.066582631 ? 0.099418267<br>
> Te ? ? ? 0.534034274 ? 0.265879815 ? 0.094385388<br>
> Te ? ? ? 0.533333335 ? 0.466666657 ? 0.085781188<br>
> Te ? ? ? 0.534034262 ? 0.668154471 ? 0.094385355<br>
> Te ? ? ? 0.533318422 ? 0.866735819 ? 0.099418245<br>
> Te ? ? ? 0.733260257 ? 0.066630122 ? 0.099465712<br>
> Te ? ? ? 0.733637120 ? 0.266362893 ? 0.098974923<br>
> Te ? ? ? 0.734120236 ? 0.465965734 ? 0.094385388<br>
> Te ? ? ? 0.734120239 ? 0.668154464 ? 0.094385362<br>
> Te ? ? ? 0.733637148 ? 0.867274252 ? 0.098974905<br>
> Te ? ? ? 0.933369890 ? 0.066630128 ? 0.099465706<br>
> Te ? ? ? 0.933369876 ? 0.266739776 ? 0.099465712<br>
> Te ? ? ? 0.933417405 ? 0.466681582 ? 0.099418267<br>
> Te ? ? ? 0.933093092 ? 0.666546536 ? 0.098996402<br>
> Te ? ? ? 0.933417392 ? 0.866735813 ? 0.099418260<br>
> Mo ? ? ? 0.066910177 ? 0.133342732 ? 0.207211832<br>
> Mo ? ? ? 0.066910181 ? 0.333567419 ? 0.207211831<br>
> Mo ? ? ? 0.066714643 ? 0.533429235 ? 0.207488709<br>
> Mo ? ? ? 0.066613591 ? 0.733306803 ? 0.206964121<br>
> Mo ? ? ? 0.066714624 ? 0.933285385 ? 0.207488709<br>
> Mo ? ? ? 0.267519938 ? 0.134476688 ? 0.206033961<br>
> Mo ? ? ? 0.268356012 ? 0.334177979 ? 0.204473191<br>
> Mo ? ? ? 0.267519939 ? 0.533043231 ? 0.206033959<br>
> Mo ? ? ? 0.266693218 ? 0.733306792 ? 0.206964121<br>
> Mo ? ? ? 0.266693225 ? 0.933386407 ? 0.206964121<br>
> Mo ? ? ? 0.466956762 ? 0.134476690 ? 0.206033961<br>
> Mo ? ? ? 0.468945823 ? 0.337891653 ? 0.201981378<br>
> Mo ? ? ? 0.468945838 ? 0.531054173 ? 0.201981377<br>
> Mo ? ? ? 0.466956758 ? 0.732480091 ? 0.206033959<br>
> Mo ? ? ? 0.466570767 ? 0.933285385 ? 0.207488709<br>
> Mo ? ? ? 0.666432579 ? 0.133342735 ? 0.207211833<br>
> Mo ? ? ? 0.665821985 ? 0.334177980 ? 0.204473191<br>
> Mo ? ? ? 0.662108323 ? 0.531054164 ? 0.201981378<br>
> Mo ? ? ? 0.665821981 ? 0.731644003 ? 0.204473191<br>
> Mo ? ? ? 0.666432565 ? 0.933089829 ? 0.207211831<br>
> Mo ? ? ? 0.866666673 ? 0.133333333 ? 0.207317092<br>
> Mo ? ? ? 0.866657239 ? 0.333567418 ? 0.207211833<br>
> Mo ? ? ? 0.865523322 ? 0.533043230 ? 0.206033961<br>
> Mo ? ? ? 0.865523308 ? 0.732480089 ? 0.206033961<br>
> Mo ? ? ? 0.866657248 ? 0.933089841 ? 0.207211832<br>
> K_POINTS {automatic}<br>
> ? 2 2 1 0 0 0<br>
><br>
> PP input file:<br>
> ?&inputpp<br>
> ? ? prefix='MoTe2ml_<wbr>super5x5relaxNOsoc_def_sm_scf'<wbr>,<br>
> outdir='/home/mlessio/MoTe2/<wbr>NormConservingPseudo/<wbr>MONOLAYER/DEFECT_SIMULATION/<wbr>RemoveSOC/5x5x1/nspin1/<wbr>AddSmearing/PP_ILDOS/SCF/'<br>
> ? ? filplot = 'MoTe2ml_5x5noSOCdef_VB-0.4eV_<wbr>VB'<br>
> ? ? plot_num= 10<br>
> ? ? emin=2.0832<br>
> ? ? emax=2.4832<br>
> ?/<br>
> ?&plot<br>
> ? ?iflag=3<br>
> ? ?output_format=6<br>
> ? ?fileout='MoTe2ml_5x5noSOCdef_<wbr>VB-0.4eV_VB.cube'<br>
> ?/<br>
><br>
> PP output:<br>
><br>
> ------------------------------<wbr>------------------------------<wbr>-------------<br>
><br>
> [[27902,1],0]: A high-performance Open MPI point-to-point messaging module<br>
><br>
> was unable to find any relevant network interfaces:<br>
><br>
><br>
> Module: OpenFabrics (openib)<br>
><br>
> Host: compute-0-5<br>
><br>
><br>
> Another transport will be used instead, although this may result in<br>
><br>
> lower performance.<br>
><br>
><br>
> NOTE: You can disable this warning by setting the MCA parameter<br>
><br>
> btl_base_warn_component_unused to 0.<br>
><br>
> ------------------------------<wbr>------------------------------<wbr>--------------<br>
><br>
><br>
> Program POST-PROC v.5.4.0 starts on 29Jul2018 at 15:46:19<br>
><br>
><br>
> This program is part of the open-source Quantum ESPRESSO suite<br>
><br>
> for quantum simulation of materials; please cite<br>
><br>
> ? ? "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
><br>
> ? ? URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org</a>",<br>
><br>
> in publications or presentations arising from this work. More details at<br>
><br>
> <a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/quote</a><br>
><br>
><br>
> Parallel version (MPI), running on ? ? 1 processors<br>
><br>
><br>
> Reading data from directory:<br>
><br>
> /home/mlessio/MoTe2/<wbr>NormConservingPseudo/<wbr>MONOLAYER/DEFECT_SIMULATION/<wbr>RemoveSOC/5x5x1/nspin1/<wbr>AddSmearing/PP_ILDOS/SCF/<wbr>MoTe2ml_super5x5relaxNOsoc_<wbr>def_sm_scf.save<br>
><br>
><br>
> Info: using nr1, nr2, nr3 values from input<br>
><br>
><br>
> Info: using nr1, nr2, nr3 values from input<br>
><br>
><br>
> IMPORTANT: XC functional enforced from input :<br>
><br>
> Exchange-correlation? ? ? = PBE ( 1? 4? 3? 4 0 0)<br>
><br>
> Any further DFT definition will be discarded<br>
><br>
> Please, verify this is what you really want<br>
><br>
><br>
><br>
> G-vector sticks info<br>
><br>
> --------------------<br>
><br>
> sticks: ? dense? smooth ? ? PW ? ? G-vecs:? ? dense smooth? ? ? PW<br>
><br>
> Sum ? ? ? 18421 ? 18421 ? 4741? ? ? ? ? ? ? 1930105 1930105? 251743<br>
><br>
><br>
><br>
> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>
><br>
> Error in routine diropn (10):<br>
><br>
> error opening <br>
> /home/mlessio/MoTe2/<wbr>NormConservingPseudo/<wbr>MONOLAYER/DEFECT_SIMULATION/<wbr>RemoveSOC/5x5x1/nspin1/<wbr>AddSmearing/PP_ILDOS/SCF/<wbr>MoTe2ml_super5x5relaxNOsoc_<wbr>def_sm_scf.wfc1<br>
><br>
> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>
><br>
><br>
> stopping ...<br>
><br>
> ------------------------------<wbr>------------------------------<wbr>--------------<br>
><br>
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD<br>
><br>
> with errorcode 1.<br>
><br>
><br>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>
><br>
> You may or may not see output from other processes, depending on<br>
><br>
> exactly when Open MPI kills them.<br>
><br>
> ------------------------------<wbr>------------------------------<wbr>--------------<br>
><br>
><br>
><br>
> On Mon, Jul 30, 2018 at 7:31 AM, Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a> <br>
> <mailto:<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>>> wrote:<br>
><br>
> Are you sure the calculation is converged? If it stops because the<br>
> a max number of iterations has been reached (check the output<br>
> carefully, or is not obvious) the wfc file won't be created,<br>
> unless you set disk_io to some higher value (medium or high, I'm<br>
> not sure). Of course the real problem would be that the scf does<br>
> not converge.<br>
><br>
> -- <br>
> Lorenzo Paulatto<br>
> Written on a virtual keyboard with real fingers<br>
><br>
> On 29 Jul 2018 22:35, "Martina Lessio" <<a href="mailto:ml4132@columbia.edu">ml4132@columbia.edu</a><br>
> <mailto:<a href="mailto:ml4132@columbia.edu">ml4132@columbia.edu</a>>> wrote:<br>
><br>
> Dear all,<br>
><br>
> I am running some simulations of defects in MoTe2 slabs with<br>
> the goal of plotting the integrated local density of states.<br>
> I have been using different supercell sizes in order to<br>
> simulate different defect concentrations. However, when I use<br>
> a relatively large supercell (5x5), I start incurring the<br>
> problem that the scf run does not seem to print the .wfc1 (it<br>
> only prints the .save folder). Due to the lack of the .wfc1<br>
> file the post processing code crashes with the following<br>
> error?message:<br>
><br>
> ? ? ?Error in routine diropn (10):<br>
> ? ? ?error opening filename.wfc1<br>
><br>
> I am having a hard time understanding the issue since I<br>
> usually get the .wfc1 file when I run an scf using<br>
> wf_collect=.true. on smaller supercells. My only guess is that<br>
> this file is way too large to be printed given that this is a<br>
> relatively large supercell. However, I checked with my cluster<br>
> administrator and there should not be any space issue.<br>
> I am copying below my input file for the scf run that fails to<br>
> print the .wfc1 file (I am running version 5.4 of QE).<br>
><br>
> Thank you in advance for your help.<br>
><br>
> All the best,<br>
> Martina<br>
><br>
> -- <br>
> Martina Lessio, Ph.D.<br>
> Frontiers of Science Lecturer in Discipline<br>
> Postdoctoral Research Scientist<br>
> Department of Chemistry<br>
> Columbia University<br>
><br>
> Input file:<br>
><br>
><br>
> ?&control<br>
> ? ? calculation = 'scf'<br>
> ? ? restart_mode='from_scratch',<br>
> ? ? prefix='MoTe2ml_<wbr>super5x5relaxNOsoc_def_sm_scf'<wbr>,<br>
> ? ? wf_collect=.TRUE.<br>
> ? ? pseudo_dir = '/home/mlessio/espresso-5.4.0/<wbr>pseudo/',<br>
> ? ? outdir='./'<br>
> ?/<br>
><br>
><br>
> ?&system<br>
> ? ? ibrav= 4, A=17.65, B=17.65, C=16.882, cosAB=-0.5, cosAC=0,<br>
> cosBC=0,<br>
> ? ? nat= 75, ntyp= 2,<br>
> ? ? ecutwfc =60.<br>
> ? ? occupations='smearing', smearing='gaussian', degauss=0.01<br>
> ? ? nspin=1<br>
> ?/<br>
><br>
> ?&electrons<br>
> ? ? mixing_mode = 'plain'<br>
> ? ? mixing_beta = 0.2<br>
> ? ? conv_thr = ?1.0d-10<br>
> ?/<br>
><br>
> ATOMIC_SPECIES<br>
> ?Te ?127.6 Te_ONCV_PBE_FR-1.1.upf<br>
> ?Mo ?95.96 Mo_ONCV_PBE_FR-1.0.upf<br>
><br>
> ATOMIC_POSITIONS {crystal}<br>
> Te ? ? ? 0.134763127 ? 0.067705673 0.314838709<br>
> Te ? ? ? 0.135581610 ? 0.267790815 0.313767464<br>
> Te ? ? ? 0.134763126 ? 0.467057438 0.314838722<br>
> Te ? ? ? 0.133426199 ? 0.666852373 0.315066533<br>
> Te ? ? ? 0.133426206 ? 0.866573824 0.315066528<br>
> Te ? ? ? 0.333830680 ? 0.067661368 0.314045748<br>
> Te ? ? ? 0.337736908 ? 0.270977783 0.312935985<br>
> Te ? ? ? 0.337736909 ? 0.466759125 0.312935994<br>
> Te ? ? ? 0.333830676 ? 0.666169311 0.314045769<br>
> Te ? ? ? 0.333147629 ? 0.866573820 0.315066533<br>
> Te ? ? ? 0.532942565 ? 0.067705695 0.314838702<br>
> Te ? ? ? 0.533240880 ? 0.270977796 0.312935965<br>
> Mo ? ? ? 0.533333335 ? 0.466666657 0.289322903<br>
> Te ? ? ? 0.533240864 ? 0.662263084 0.312935994<br>
> Te ? ? ? 0.532942569 ? 0.865236902 0.314838722<br>
> Te ? ? ? 0.733136182 ? 0.066568083 0.315103907<br>
> Te ? ? ? 0.732209205 ? 0.267790808 0.313767451<br>
> Te ? ? ? 0.729022255 ? 0.466759128 0.312935965<br>
> Te ? ? ? 0.729022252 ? 0.662263081 0.312935985<br>
> Te ? ? ? 0.732209231 ? 0.864418420 0.313767464<br>
> Te ? ? ? 0.933431927 ? 0.066568091 0.315103913<br>
> Te ? ? ? 0.933431915 ? 0.266863851 0.315103907<br>
> Te ? ? ? 0.932294341 ? 0.467057436 0.314838702<br>
> Te ? ? ? 0.932338652 ? 0.666169315 0.314045748<br>
> Te ? ? ? 0.932294331 ? 0.865236897 0.314838709<br>
> Te ? ? ? 0.133264211 ? 0.066582612 0.099418260<br>
> Te ? ? ? 0.132725778 ? 0.266362898 0.098974905<br>
> Te ? ? ? 0.133264209 ? 0.466681585 0.099418245<br>
> Te ? ? ? 0.133234326 ? 0.666468628 0.099305464<br>
> Te ? ? ? 0.133234334 ? 0.866765696 0.099305470<br>
> Te ? ? ? 0.333453459 ? 0.066906928 0.098996402<br>
> Te ? ? ? 0.331845525 ? 0.265879796 0.094385362<br>
> Te ? ? ? 0.331845522 ? 0.465965727 0.094385355<br>
> Te ? ? ? 0.333453453 ? 0.666546534 0.098996380<br>
> Te ? ? ? 0.333531374 ? 0.866765693 0.099305464<br>
> Te ? ? ? 0.533318419 ? 0.066582631 0.099418267<br>
> Te ? ? ? 0.534034274 ? 0.265879815 0.094385388<br>
> Te ? ? ? 0.533333335 ? 0.466666657 0.085781188<br>
> Te ? ? ? 0.534034262 ? 0.668154471 0.094385355<br>
> Te ? ? ? 0.533318422 ? 0.866735819 0.099418245<br>
> Te ? ? ? 0.733260257 ? 0.066630122 0.099465712<br>
> Te ? ? ? 0.733637120 ? 0.266362893 0.098974923<br>
> Te ? ? ? 0.734120236 ? 0.465965734 0.094385388<br>
> Te ? ? ? 0.734120239 ? 0.668154464 0.094385362<br>
> Te ? ? ? 0.733637148 ? 0.867274252 0.098974905<br>
> Te ? ? ? 0.933369890 ? 0.066630128 0.099465706<br>
> Te ? ? ? 0.933369876 ? 0.266739776 0.099465712<br>
> Te ? ? ? 0.933417405 ? 0.466681582 0.099418267<br>
> Te ? ? ? 0.933093092 ? 0.666546536 0.098996402<br>
> Te ? ? ? 0.933417392 ? 0.866735813 0.099418260<br>
> Mo ? ? ? 0.066910177 ? 0.133342732 0.207211832<br>
> Mo ? ? ? 0.066910181 ? 0.333567419 0.207211831<br>
> Mo ? ? ? 0.066714643 ? 0.533429235 0.207488709<br>
> Mo ? ? ? 0.066613591 ? 0.733306803 0.206964121<br>
> Mo ? ? ? 0.066714624 ? 0.933285385 0.207488709<br>
> Mo ? ? ? 0.267519938 ? 0.134476688 0.206033961<br>
> Mo ? ? ? 0.268356012 ? 0.334177979 0.204473191<br>
> Mo ? ? ? 0.267519939 ? 0.533043231 0.206033959<br>
> Mo ? ? ? 0.266693218 ? 0.733306792 0.206964121<br>
> Mo ? ? ? 0.266693225 ? 0.933386407 0.206964121<br>
> Mo ? ? ? 0.466956762 ? 0.134476690 0.206033961<br>
> Mo ? ? ? 0.468945823 ? 0.337891653 0.201981378<br>
> Mo ? ? ? 0.468945838 ? 0.531054173 0.201981377<br>
> Mo ? ? ? 0.466956758 ? 0.732480091 0.206033959<br>
> Mo ? ? ? 0.466570767 ? 0.933285385 0.207488709<br>
> Mo ? ? ? 0.666432579 ? 0.133342735 0.207211833<br>
> Mo ? ? ? 0.665821985 ? 0.334177980 0.204473191<br>
> Mo ? ? ? 0.662108323 ? 0.531054164 0.201981378<br>
> Mo ? ? ? 0.665821981 ? 0.731644003 0.204473191<br>
> Mo ? ? ? 0.666432565 ? 0.933089829 0.207211831<br>
> Mo ? ? ? 0.866666673 ? 0.133333333 0.207317092<br>
> Mo ? ? ? 0.866657239 ? 0.333567418 0.207211833<br>
> Mo ? ? ? 0.865523322 ? 0.533043230 0.206033961<br>
> Mo ? ? ? 0.865523308 ? 0.732480089 0.206033961<br>
> Mo ? ? ? 0.866657248 ? 0.933089841 0.207211832<br>
><br>
> K_POINTS {automatic}<br>
> ? 2 2 1 0 0 0<br>
><br>
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><br>
><br>
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><br>
><br>
><br>
><br>
> -- <br>
> Martina Lessio, Ph.D.<br>
> Frontiers of Science Lecturer in Discipline<br>
> Postdoctoral Research Scientist<br>
> Department of Chemistry<br>
> Columbia University<br>
><br>
><br>
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> users mailing list<br>
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******************************<wbr>********<br>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Postdoctoral Researcher<br>Center for Quantum Nanoscience, Institute for Basic Science<br>Ewha Womans University, Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div>
</div></div></div>