[QE-users] Problem with compiling thermo_pw (with QE 6.3)
Christoph Wolf
wolf.christoph at qns.science
Wed Aug 1 02:11:36 CEST 2018
Thanks guys,
builds like a charm on the release version (and also on the git version if
the module references are renamed)!
Many thanks/mille grazie
Chris
On Tue, Jul 31, 2018 at 7:00 PM, <users-request at lists.quantum-espresso.org>
wrote:
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> Today's Topics:
>
> 1. Re: File .wfc1 is not generated by scf run (Lorenzo Paulatto)
> 2. Applying ESM with field makes no difference
> (=?ISO-8859-1?B?amliaWFvbGk=?=)
> 3. Re: Adsorption studies (Lorenzo Paulatto)
> 4. Re: File .wfc1 is not generated by scf run (Martina Lessio)
> 5. Projected bulk band structure - how to? (Christoph Wolf)
> 6. how to calculate with QHA on quantum espresso 6.3 when I made
> the calculations (Run Me) all the empty output plug
> (mahrouche fay???al)
> 7. Using Bands.x for quantum espresso version 6.3
> (Iftikhar Ahmad Niaz)
> 8. Re: Applying ESM with field makes no difference (???)
> 9. Problem with compiling thermo_pw (with QE 6.3) (Christoph Wolf)
> 10. Re: Problem with compiling thermo_pw (with QE 6.3)
> (Pietro Delugas)
> 11. Re: Problem with compiling thermo_pw (with QE 6.3)
> (Andrea Dal Corso)
> 12. Re: File .wfc1 is not generated by scf run (Pietro Delugas)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 30 Jul 2018 13:31:07 +0200
> From: Lorenzo Paulatto <paulatz at gmail.com>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] File .wfc1 is not generated by scf run
> Message-ID:
> <CAG+GtJfbf1aKo=uAf-qmCsSWXksDnjV3ctudy0q2ie4nKBkQ
> kg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Are you sure the calculation is converged? If it stops because the a max
> number of iterations has been reached (check the output carefully, or is
> not obvious) the wfc file won't be created, unless you set disk_io to some
> higher value (medium or high, I'm not sure). Of course the real problem
> would be that the scf does not converge.
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On 29 Jul 2018 22:35, "Martina Lessio" <ml4132 at columbia.edu> wrote:
>
> Dear all,
>
> I am running some simulations of defects in MoTe2 slabs with the goal of
> plotting the integrated local density of states.
> I have been using different supercell sizes in order to simulate different
> defect concentrations. However, when I use a relatively large supercell
> (5x5), I start incurring the problem that the scf run does not seem to
> print the .wfc1 (it only prints the .save folder). Due to the lack of the
> .wfc1 file the post processing code crashes with the following
> error message:
>
> Error in routine diropn (10):
> error opening filename.wfc1
>
> I am having a hard time understanding the issue since I usually get the
> .wfc1 file when I run an scf using wf_collect=.true. on smaller supercells.
> My only guess is that this file is way too large to be printed given that
> this is a relatively large supercell. However, I checked with my cluster
> administrator and there should not be any space issue.
> I am copying below my input file for the scf run that fails to print the
> .wfc1 file (I am running version 5.4 of QE).
>
> Thank you in advance for your help.
>
> All the best,
> Martina
>
> --
> Martina Lessio, Ph.D.
> Frontiers of Science Lecturer in Discipline
> Postdoctoral Research Scientist
> Department of Chemistry
> Columbia University
>
> Input file:
>
>
> &control
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='MoTe2ml_super5x5relaxNOsoc_def_sm_scf',
> wf_collect=.TRUE.
> pseudo_dir = '/home/mlessio/espresso-5.4.0/pseudo/',
> outdir='./'
> /
>
>
> &system
> ibrav= 4, A=17.65, B=17.65, C=16.882, cosAB=-0.5, cosAC=0, cosBC=0,
> nat= 75, ntyp= 2,
> ecutwfc =60.
> occupations='smearing', smearing='gaussian', degauss=0.01
> nspin=1
> /
>
> &electrons
> mixing_mode = 'plain'
> mixing_beta = 0.2
> conv_thr = 1.0d-10
> /
>
> ATOMIC_SPECIES
> Te 127.6 Te_ONCV_PBE_FR-1.1.upf
> Mo 95.96 Mo_ONCV_PBE_FR-1.0.upf
>
> ATOMIC_POSITIONS {crystal}
> Te 0.134763127 0.067705673 0.314838709
> Te 0.135581610 0.267790815 0.313767464
> Te 0.134763126 0.467057438 0.314838722
> Te 0.133426199 0.666852373 0.315066533
> Te 0.133426206 0.866573824 0.315066528
> Te 0.333830680 0.067661368 0.314045748
> Te 0.337736908 0.270977783 0.312935985
> Te 0.337736909 0.466759125 0.312935994
> Te 0.333830676 0.666169311 0.314045769
> Te 0.333147629 0.866573820 0.315066533
> Te 0.532942565 0.067705695 0.314838702
> Te 0.533240880 0.270977796 0.312935965
> Mo 0.533333335 0.466666657 0.289322903
> Te 0.533240864 0.662263084 0.312935994
> Te 0.532942569 0.865236902 0.314838722
> Te 0.733136182 0.066568083 0.315103907
> Te 0.732209205 0.267790808 0.313767451
> Te 0.729022255 0.466759128 0.312935965
> Te 0.729022252 0.662263081 0.312935985
> Te 0.732209231 0.864418420 0.313767464
> Te 0.933431927 0.066568091 0.315103913
> Te 0.933431915 0.266863851 0.315103907
> Te 0.932294341 0.467057436 0.314838702
> Te 0.932338652 0.666169315 0.314045748
> Te 0.932294331 0.865236897 0.314838709
> Te 0.133264211 0.066582612 0.099418260
> Te 0.132725778 0.266362898 0.098974905
> Te 0.133264209 0.466681585 0.099418245
> Te 0.133234326 0.666468628 0.099305464
> Te 0.133234334 0.866765696 0.099305470
> Te 0.333453459 0.066906928 0.098996402
> Te 0.331845525 0.265879796 0.094385362
> Te 0.331845522 0.465965727 0.094385355
> Te 0.333453453 0.666546534 0.098996380
> Te 0.333531374 0.866765693 0.099305464
> Te 0.533318419 0.066582631 0.099418267
> Te 0.534034274 0.265879815 0.094385388
> Te 0.533333335 0.466666657 0.085781188
> Te 0.534034262 0.668154471 0.094385355
> Te 0.533318422 0.866735819 0.099418245
> Te 0.733260257 0.066630122 0.099465712
> Te 0.733637120 0.266362893 0.098974923
> Te 0.734120236 0.465965734 0.094385388
> Te 0.734120239 0.668154464 0.094385362
> Te 0.733637148 0.867274252 0.098974905
> Te 0.933369890 0.066630128 0.099465706
> Te 0.933369876 0.266739776 0.099465712
> Te 0.933417405 0.466681582 0.099418267
> Te 0.933093092 0.666546536 0.098996402
> Te 0.933417392 0.866735813 0.099418260
> Mo 0.066910177 0.133342732 0.207211832
> Mo 0.066910181 0.333567419 0.207211831
> Mo 0.066714643 0.533429235 0.207488709
> Mo 0.066613591 0.733306803 0.206964121
> Mo 0.066714624 0.933285385 0.207488709
> Mo 0.267519938 0.134476688 0.206033961
> Mo 0.268356012 0.334177979 0.204473191
> Mo 0.267519939 0.533043231 0.206033959
> Mo 0.266693218 0.733306792 0.206964121
> Mo 0.266693225 0.933386407 0.206964121
> Mo 0.466956762 0.134476690 0.206033961
> Mo 0.468945823 0.337891653 0.201981378
> Mo 0.468945838 0.531054173 0.201981377
> Mo 0.466956758 0.732480091 0.206033959
> Mo 0.466570767 0.933285385 0.207488709
> Mo 0.666432579 0.133342735 0.207211833
> Mo 0.665821985 0.334177980 0.204473191
> Mo 0.662108323 0.531054164 0.201981378
> Mo 0.665821981 0.731644003 0.204473191
> Mo 0.666432565 0.933089829 0.207211831
> Mo 0.866666673 0.133333333 0.207317092
> Mo 0.866657239 0.333567418 0.207211833
> Mo 0.865523322 0.533043230 0.206033961
> Mo 0.865523308 0.732480089 0.206033961
> Mo 0.866657248 0.933089841 0.207211832
>
> K_POINTS {automatic}
> 2 2 1 0 0 0
> _______________________________________________
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> ------------------------------
>
> Message: 2
> Date: Mon, 30 Jul 2018 20:11:17 +0800
> From: "=?ISO-8859-1?B?amliaWFvbGk=?=" <jibiaoli at foxmail.com>
> To: "=?ISO-8859-1?B?dXNlcnM=?=" <users at lists.quantum-espresso.org>
> Subject: [QE-users] Applying ESM with field makes no difference
> Message-ID: <tencent_9301E8769BF7BD93FF3423E2C5463499EB07 at qq.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi, all
> 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?
>
>
> Best
>
>
> Jibiao Li
>
>
> Yangtze Normal University, China
>
>
> &CONTROL
> calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
> outdir = './' ,
> pseudo_dir = '/home/jibiaoli/pseudo/' ,
> prefix = 'HbHb' ,
> disk_io = 'high' ,
> /
> &SYSTEM
> ibrav = 6,
> celldm(1) = 16.270548418,
> celldm(3) = 2.32,
> nat = 40,
> ntyp = 3,
> ecutwfc = 31 ,
> ecutrho = 180 ,
> occupations = 'smearing' ,
> degauss = 0.05D0 ,
> smearing = 'methfessel-paxton' ,
> nspin = 2 ,
> starting_magnetization(1) = -0.1,
> starting_magnetization(2) = -0.1,
> starting_magnetization(3) = 2.9,
> vdw_corr = 'DFT-D' ,
> assume_isolated='esm',
> esm_bc='bc3',
> esm_efield=0.05,
> tot_charge=0,
> /
> &ELECTRONS
> mixing_beta = 0.2D0 ,
> diagonalization = 'david' ,
> /
> &IONS
> /
> &CELL
> /
> ATOMIC_SPECIES
> O 15.99900 O.pbe-van_ak.UPF
> C 12.00100 C.pbe-van_ak.UPF
> Fe 55.85000 Fe.pbe-sp-van_ak.UPF
> ATOMIC_POSITIONS angstrom
> O 0.435731209 4.297150741 5.783215393
> C 1.415476256 4.314337736 4.904481400
> O 5.292306396 4.294109259 5.781265918
> C 4.314225855 4.315135770 4.900706625
> Fe -0.012341341 -0.003516635 4.245275756
> Fe 2.873016621 0.003004695 4.246380891
> Fe 5.751848757 0.000778604 4.247489885
> Fe 0.003468865 2.820757930 4.308668270
> Fe 2.866091124 3.025057374 4.381326638
> Fe 5.731480296 2.820669710 4.309918051
> Fe 0.007703798 5.793338342 4.309087621
> Fe 2.866858579 5.591947235 4.389349130
> Fe 5.726390019 5.792796829 4.309560875
> Fe 1.435000000 1.435000000 2.870000000 0 0 0
> Fe 4.305000000 1.435000000 2.870000000 0 0 0
> Fe 7.175000000 1.435000000 2.870000000 0 0 0
> Fe 1.435000000 4.305000000 2.870000000 0 0 0
> Fe 4.305000000 4.305000000 2.870000000 0 0 0
> Fe 7.175000000 4.305000000 2.870000000 0 0 0
> Fe 1.435000000 7.175000000 2.870000000 0 0 0
> Fe 4.305000000 7.175000000 2.870000000 0 0 0
> Fe 7.175000000 7.175000000 2.870000000 0 0 0
> Fe 0.000000000 0.000000000 1.435000000 0 0 0
> Fe 2.870000000 0.000000000 1.435000000 0 0 0
> Fe 5.740000000 0.000000000 1.435000000 0 0 0
> Fe 0.000000000 2.870000000 1.435000000 0 0 0
> Fe 2.870000000 2.870000000 1.435000000 0 0 0
> Fe 5.740000000 2.870000000 1.435000000 0 0 0
> Fe 0.000000000 5.740000000 1.435000000 0 0 0
> Fe 2.870000000 5.740000000 1.435000000 0 0 0
> Fe 5.740000000 5.740000000 1.435000000 0 0 0
> Fe 1.435000000 1.435000000 0.000000000 0 0 0
> Fe 4.305000000 1.435000000 0.000000000 0 0 0
> Fe 7.175000000 1.435000000 0.000000000 0 0 0
> Fe 1.435000000 4.305000000 0.000000000 0 0 0
> Fe 4.305000000 4.305000000 0.000000000 0 0 0
> Fe 7.175000000 4.305000000 0.000000000 0 0 0
> Fe 1.435000000 7.175000000 0.000000000 0 0 0
> Fe 4.305000000 7.175000000 0.000000000 0 0 0
> Fe 7.175000000 7.175000000 0.000000000 0 0 0
> K_POINTS automatic
> 3 3 1 0 0 0
>
>
>
>
> &CONTROL
> calculation = 'vc-relax' ,
> restart_mode = 'from_scratch' ,
> outdir = './' ,
> pseudo_dir = '/home/jibiaoli/pseudo/' ,
> prefix = 'HbHb' ,
> disk_io = 'high' ,
> /
> &SYSTEM
> ibrav = 6,
> celldm(1) = 16.270548418,
> celldm(3) = 2.32,
> nat = 40,
> ntyp = 3,
> ecutwfc = 31 ,
> ecutrho = 180 ,
> occupations = 'smearing' ,
> degauss = 0.05D0 ,
> smearing = 'methfessel-paxton' ,
> nspin = 2 ,
> starting_magnetization(1) = -0.1,
> starting_magnetization(2) = -0.1,
> starting_magnetization(3) = 2.9,
> vdw_corr = 'DFT-D' ,
> /
> &ELECTRONS
> mixing_beta = 0.2D0 ,
> diagonalization = 'david' ,
> /
> &IONS
> /
> &CELL
> /
> ATOMIC_SPECIES
> O 15.99900 O.pbe-van_ak.UPF
> C 12.00100 C.pbe-van_ak.UPF
> Fe 55.85000 Fe.pbe-sp-van_ak.UPF
> ATOMIC_POSITIONS angstrom
> O 0.435731209 4.297150741 5.783215393
> C 1.415476256 4.314337736 4.904481400
> O 5.292306396 4.294109259 5.781265918
> C 4.314225855 4.315135770 4.900706625
> Fe -0.012341341 -0.003516635 4.245275756
> Fe 2.873016621 0.003004695 4.246380891
> Fe 5.751848757 0.000778604 4.247489885
> Fe 0.003468865 2.820757930 4.308668270
> Fe 2.866091124 3.025057374 4.381326638
> Fe 5.731480296 2.820669710 4.309918051
> Fe 0.007703798 5.793338342 4.309087621
> Fe 2.866858579 5.591947235 4.389349130
> Fe 5.726390019 5.792796829 4.309560875
> Fe 1.435000000 1.435000000 2.870000000 0 0 0
> Fe 4.305000000 1.435000000 2.870000000 0 0 0
> Fe 7.175000000 1.435000000 2.870000000 0 0 0
> Fe 1.435000000 4.305000000 2.870000000 0 0 0
> Fe 4.305000000 4.305000000 2.870000000 0 0 0
> Fe 7.175000000 4.305000000 2.870000000 0 0 0
> Fe 1.435000000 7.175000000 2.870000000 0 0 0
> Fe 4.305000000 7.175000000 2.870000000 0 0 0
> Fe 7.175000000 7.175000000 2.870000000 0 0 0
> Fe 0.000000000 0.000000000 1.435000000 0 0 0
> Fe 2.870000000 0.000000000 1.435000000 0 0 0
> Fe 5.740000000 0.000000000 1.435000000 0 0 0
> Fe 0.000000000 2.870000000 1.435000000 0 0 0
> Fe 2.870000000 2.870000000 1.435000000 0 0 0
> Fe 5.740000000 2.870000000 1.435000000 0 0 0
> Fe 0.000000000 5.740000000 1.435000000 0 0 0
> Fe 2.870000000 5.740000000 1.435000000 0 0 0
> Fe 5.740000000 5.740000000 1.435000000 0 0 0
> Fe 1.435000000 1.435000000 0.000000000 0 0 0
> Fe 4.305000000 1.435000000 0.000000000 0 0 0
> Fe 7.175000000 1.435000000 0.000000000 0 0 0
> Fe 1.435000000 4.305000000 0.000000000 0 0 0
> Fe 4.305000000 4.305000000 0.000000000 0 0 0
> Fe 7.175000000 4.305000000 0.000000000 0 0 0
> Fe 1.435000000 7.175000000 0.000000000 0 0 0
> Fe 4.305000000 7.175000000 0.000000000 0 0 0
> Fe 7.175000000 7.175000000 0.000000000 0 0 0
> K_POINTS automatic
> 3 3 1 0 0 0
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> ------------------------------
>
> Message: 3
> Date: Mon, 30 Jul 2018 14:37:43 +0200
> From: Lorenzo Paulatto <paulatz at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Adsorption studies
> Message-ID: <670a36f7-3cbe-da5f-f8f1-eb7d0bcd600a at gmail.com>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> On 30/07/18 10:20, Hande Toffoli wrote:
> > !vdw_corr? ='grimme-d3'
>
> Just to be sure, please note that lines starting with a "!" in the input
> are considered comments and ignored.
>
> kind regards
>
>
> --
> Lorenzo Paulatto - Paris
>
>
> ------------------------------
>
> Message: 4
> Date: Mon, 30 Jul 2018 09:56:30 -0400
> From: Martina Lessio <ml4132 at columbia.edu>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] File .wfc1 is not generated by scf run
> Message-ID:
> <CAGco_WQyfpUV6qfL=f=i-WuCbQZrAzQoqq7FrMbBZ2WcE+74cw@
> mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Pietro and Lorenzo,
>
> Thanks so much for your prompt response, I really appreciate it. Here are
> my answers to your questions:
> - Pietro, thanks so much for explaining the process by which the .wfc1 file
> gets created, I was obviously confused about it. I checked and, like you
> said, I have .dat files in the folders corresponding to different k-points
> in the .save folder. I also don't have a .wfc1 file right after running the
> scf. So this all looks correct based on what you said.
> I did not report the error message verbatim, the name of the .wfc1 file is
> printed correctly in the post processing output. I will copy below my input
> for the postprocessing code and also the full output I get in case it might
> help understand the issue.
>
> - Lorenzo, yes, I double-checked and my scf calculation is converged.
>
> I would really appreciate any further suggestion. Once again, I did not
> experience such issues with smaller supercell so maybe that gives us a clue
> to what the issue is?
> I am copying below the scf input, the PP input and the PP output with the
> error message.
>
> Thank you so much!
>
> All the best,
> Martina
>
> SCF input file:
> &control
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='MoTe2ml_super5x5relaxNOsoc_def_sm_scf',
> wf_collect=.TRUE.
> pseudo_dir = '/home/mlessio/espresso-5.4.0/pseudo/',
> outdir='./'
> /
> &system
> ibrav= 4, A=17.65, B=17.65, C=16.882, cosAB=-0.5, cosAC=0, cosBC=0,
> nat= 75, ntyp= 2,
> ecutwfc =60.
> occupations='smearing', smearing='gaussian', degauss=0.01
> nspin=1
> /
> &electrons
> mixing_mode = 'plain'
> mixing_beta = 0.2
> conv_thr = 1.0d-10
> /
> ATOMIC_SPECIES
> Te 127.6 Te_ONCV_PBE_FR-1.1.upf
> Mo 95.96 Mo_ONCV_PBE_FR-1.0.upf
> ATOMIC_POSITIONS {crystal}
> Te 0.134763127 0.067705673 0.314838709
> Te 0.135581610 0.267790815 0.313767464
> Te 0.134763126 0.467057438 0.314838722
> Te 0.133426199 0.666852373 0.315066533
> Te 0.133426206 0.866573824 0.315066528
> Te 0.333830680 0.067661368 0.314045748
> Te 0.337736908 0.270977783 0.312935985
> Te 0.337736909 0.466759125 0.312935994
> Te 0.333830676 0.666169311 0.314045769
> Te 0.333147629 0.866573820 0.315066533
> Te 0.532942565 0.067705695 0.314838702
> Te 0.533240880 0.270977796 0.312935965
> Mo 0.533333335 0.466666657 0.289322903
> Te 0.533240864 0.662263084 0.312935994
> Te 0.532942569 0.865236902 0.314838722
> Te 0.733136182 0.066568083 0.315103907
> Te 0.732209205 0.267790808 0.313767451
> Te 0.729022255 0.466759128 0.312935965
> Te 0.729022252 0.662263081 0.312935985
> Te 0.732209231 0.864418420 0.313767464
> Te 0.933431927 0.066568091 0.315103913
> Te 0.933431915 0.266863851 0.315103907
> Te 0.932294341 0.467057436 0.314838702
> Te 0.932338652 0.666169315 0.314045748
> Te 0.932294331 0.865236897 0.314838709
> Te 0.133264211 0.066582612 0.099418260
> Te 0.132725778 0.266362898 0.098974905
> Te 0.133264209 0.466681585 0.099418245
> Te 0.133234326 0.666468628 0.099305464
> Te 0.133234334 0.866765696 0.099305470
> Te 0.333453459 0.066906928 0.098996402
> Te 0.331845525 0.265879796 0.094385362
> Te 0.331845522 0.465965727 0.094385355
> Te 0.333453453 0.666546534 0.098996380
> Te 0.333531374 0.866765693 0.099305464
> Te 0.533318419 0.066582631 0.099418267
> Te 0.534034274 0.265879815 0.094385388
> Te 0.533333335 0.466666657 0.085781188
> Te 0.534034262 0.668154471 0.094385355
> Te 0.533318422 0.866735819 0.099418245
> Te 0.733260257 0.066630122 0.099465712
> Te 0.733637120 0.266362893 0.098974923
> Te 0.734120236 0.465965734 0.094385388
> Te 0.734120239 0.668154464 0.094385362
> Te 0.733637148 0.867274252 0.098974905
> Te 0.933369890 0.066630128 0.099465706
> Te 0.933369876 0.266739776 0.099465712
> Te 0.933417405 0.466681582 0.099418267
> Te 0.933093092 0.666546536 0.098996402
> Te 0.933417392 0.866735813 0.099418260
> Mo 0.066910177 0.133342732 0.207211832
> Mo 0.066910181 0.333567419 0.207211831
> Mo 0.066714643 0.533429235 0.207488709
> Mo 0.066613591 0.733306803 0.206964121
> Mo 0.066714624 0.933285385 0.207488709
> Mo 0.267519938 0.134476688 0.206033961
> Mo 0.268356012 0.334177979 0.204473191
> Mo 0.267519939 0.533043231 0.206033959
> Mo 0.266693218 0.733306792 0.206964121
> Mo 0.266693225 0.933386407 0.206964121
> Mo 0.466956762 0.134476690 0.206033961
> Mo 0.468945823 0.337891653 0.201981378
> Mo 0.468945838 0.531054173 0.201981377
> Mo 0.466956758 0.732480091 0.206033959
> Mo 0.466570767 0.933285385 0.207488709
> Mo 0.666432579 0.133342735 0.207211833
> Mo 0.665821985 0.334177980 0.204473191
> Mo 0.662108323 0.531054164 0.201981378
> Mo 0.665821981 0.731644003 0.204473191
> Mo 0.666432565 0.933089829 0.207211831
> Mo 0.866666673 0.133333333 0.207317092
> Mo 0.866657239 0.333567418 0.207211833
> Mo 0.865523322 0.533043230 0.206033961
> Mo 0.865523308 0.732480089 0.206033961
> Mo 0.866657248 0.933089841 0.207211832
> K_POINTS {automatic}
> 2 2 1 0 0 0
>
> PP input file:
> &inputpp
> prefix='MoTe2ml_super5x5relaxNOsoc_def_sm_scf',
>
> outdir='/home/mlessio/MoTe2/NormConservingPseudo/
> MONOLAYER/DEFECT_SIMULATION/RemoveSOC/5x5x1/nspin1/
> AddSmearing/PP_ILDOS/SCF/'
> filplot = 'MoTe2ml_5x5noSOCdef_VB-0.4eV_VB'
> plot_num= 10
> emin=2.0832
> emax=2.4832
> /
> &plot
> iflag=3
> output_format=6
> fileout='MoTe2ml_5x5noSOCdef_VB-0.4eV_VB.cube'
> /
>
> PP output:
>
> -------------------------------------------------------------------------
>
> [[27902,1],0]: A high-performance Open MPI point-to-point messaging module
>
> was unable to find any relevant network interfaces:
>
>
> Module: OpenFabrics (openib)
>
> Host: compute-0-5
>
>
> Another transport will be used instead, although this may result in
>
> lower performance.
>
>
> NOTE: You can disable this warning by setting the MCA parameter
>
> btl_base_warn_component_unused to 0.
>
> --------------------------------------------------------------------------
>
>
> Program POST-PROC v.5.4.0 starts on 29Jul2018 at 15:46:19
>
>
> This program is part of the open-source Quantum ESPRESSO suite
>
> for quantum simulation of materials; please cite
>
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>
> URL http://www.quantum-espresso.org",
>
> in publications or presentations arising from this work. More details
> at
>
> http://www.quantum-espresso.org/quote
>
>
> Parallel version (MPI), running on 1 processors
>
>
> Reading data from directory:
>
>
> /home/mlessio/MoTe2/NormConservingPseudo/MONOLAYER/DEFECT_SIMULATION/
> RemoveSOC/5x5x1/nspin1/AddSmearing/PP_ILDOS/SCF/
> MoTe2ml_super5x5relaxNOsoc_def_sm_scf.save
>
>
> Info: using nr1, nr2, nr3 values from input
>
>
> Info: using nr1, nr2, nr3 values from input
>
>
> IMPORTANT: XC functional enforced from input :
>
> Exchange-correlation = PBE ( 1 4 3 4 0 0)
>
> Any further DFT definition will be discarded
>
> Please, verify this is what you really want
>
>
>
> G-vector sticks info
>
> --------------------
>
> sticks: dense smooth PW G-vecs: dense smooth PW
>
> Sum 18421 18421 4741 1930105 1930105 251743
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%
>
> Error in routine diropn (10):
>
> error opening
> /home/mlessio/MoTe2/NormConservingPseudo/MONOLAYER/DEFECT_SIMULATION/
> RemoveSOC/5x5x1/nspin1/AddSmearing/PP_ILDOS/SCF/
> MoTe2ml_super5x5relaxNOsoc_def_sm_scf.wfc1
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%
>
>
> stopping ...
>
> --------------------------------------------------------------------------
>
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
>
> with errorcode 1.
>
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
>
> You may or may not see output from other processes, depending on
>
> exactly when Open MPI kills them.
>
> --------------------------------------------------------------------------
>
>
> On Mon, Jul 30, 2018 at 7:31 AM, Lorenzo Paulatto <paulatz at gmail.com>
> wrote:
>
> > Are you sure the calculation is converged? If it stops because the a max
> > number of iterations has been reached (check the output carefully, or is
> > not obvious) the wfc file won't be created, unless you set disk_io to
> some
> > higher value (medium or high, I'm not sure). Of course the real problem
> > would be that the scf does not converge.
> >
> > --
> > Lorenzo Paulatto
> > Written on a virtual keyboard with real fingers
> >
> > On 29 Jul 2018 22:35, "Martina Lessio" <ml4132 at columbia.edu> wrote:
> >
> > Dear all,
> >
> > I am running some simulations of defects in MoTe2 slabs with the goal of
> > plotting the integrated local density of states.
> > I have been using different supercell sizes in order to simulate
> different
> > defect concentrations. However, when I use a relatively large supercell
> > (5x5), I start incurring the problem that the scf run does not seem to
> > print the .wfc1 (it only prints the .save folder). Due to the lack of the
> > .wfc1 file the post processing code crashes with the following
> > error message:
> >
> > Error in routine diropn (10):
> > error opening filename.wfc1
> >
> > I am having a hard time understanding the issue since I usually get the
> > .wfc1 file when I run an scf using wf_collect=.true. on smaller
> supercells.
> > My only guess is that this file is way too large to be printed given that
> > this is a relatively large supercell. However, I checked with my cluster
> > administrator and there should not be any space issue.
> > I am copying below my input file for the scf run that fails to print the
> > .wfc1 file (I am running version 5.4 of QE).
> >
> > Thank you in advance for your help.
> >
> > All the best,
> > Martina
> >
> > --
> > Martina Lessio, Ph.D.
> > Frontiers of Science Lecturer in Discipline
> > Postdoctoral Research Scientist
> > Department of Chemistry
> > Columbia University
> >
> > Input file:
> >
> >
> > &control
> > calculation = 'scf'
> > restart_mode='from_scratch',
> > prefix='MoTe2ml_super5x5relaxNOsoc_def_sm_scf',
> > wf_collect=.TRUE.
> > pseudo_dir = '/home/mlessio/espresso-5.4.0/pseudo/',
> > outdir='./'
> > /
> >
> >
> > &system
> > ibrav= 4, A=17.65, B=17.65, C=16.882, cosAB=-0.5, cosAC=0, cosBC=0,
> > nat= 75, ntyp= 2,
> > ecutwfc =60.
> > occupations='smearing', smearing='gaussian', degauss=0.01
> > nspin=1
> > /
> >
> > &electrons
> > mixing_mode = 'plain'
> > mixing_beta = 0.2
> > conv_thr = 1.0d-10
> > /
> >
> > ATOMIC_SPECIES
> > Te 127.6 Te_ONCV_PBE_FR-1.1.upf
> > Mo 95.96 Mo_ONCV_PBE_FR-1.0.upf
> >
> > ATOMIC_POSITIONS {crystal}
> > Te 0.134763127 0.067705673 0.314838709
> > Te 0.135581610 0.267790815 0.313767464
> > Te 0.134763126 0.467057438 0.314838722
> > Te 0.133426199 0.666852373 0.315066533
> > Te 0.133426206 0.866573824 0.315066528
> > Te 0.333830680 0.067661368 0.314045748
> > Te 0.337736908 0.270977783 0.312935985
> > Te 0.337736909 0.466759125 0.312935994
> > Te 0.333830676 0.666169311 0.314045769
> > Te 0.333147629 0.866573820 0.315066533
> > Te 0.532942565 0.067705695 0.314838702
> > Te 0.533240880 0.270977796 0.312935965
> > Mo 0.533333335 0.466666657 0.289322903
> > Te 0.533240864 0.662263084 0.312935994
> > Te 0.532942569 0.865236902 0.314838722
> > Te 0.733136182 0.066568083 0.315103907
> > Te 0.732209205 0.267790808 0.313767451
> > Te 0.729022255 0.466759128 0.312935965
> > Te 0.729022252 0.662263081 0.312935985
> > Te 0.732209231 0.864418420 0.313767464
> > Te 0.933431927 0.066568091 0.315103913
> > Te 0.933431915 0.266863851 0.315103907
> > Te 0.932294341 0.467057436 0.314838702
> > Te 0.932338652 0.666169315 0.314045748
> > Te 0.932294331 0.865236897 0.314838709
> > Te 0.133264211 0.066582612 0.099418260
> > Te 0.132725778 0.266362898 0.098974905
> > Te 0.133264209 0.466681585 0.099418245
> > Te 0.133234326 0.666468628 0.099305464
> > Te 0.133234334 0.866765696 0.099305470
> > Te 0.333453459 0.066906928 0.098996402
> > Te 0.331845525 0.265879796 0.094385362
> > Te 0.331845522 0.465965727 0.094385355
> > Te 0.333453453 0.666546534 0.098996380
> > Te 0.333531374 0.866765693 0.099305464
> > Te 0.533318419 0.066582631 0.099418267
> > Te 0.534034274 0.265879815 0.094385388
> > Te 0.533333335 0.466666657 0.085781188
> > Te 0.534034262 0.668154471 0.094385355
> > Te 0.533318422 0.866735819 0.099418245
> > Te 0.733260257 0.066630122 0.099465712
> > Te 0.733637120 0.266362893 0.098974923
> > Te 0.734120236 0.465965734 0.094385388
> > Te 0.734120239 0.668154464 0.094385362
> > Te 0.733637148 0.867274252 0.098974905
> > Te 0.933369890 0.066630128 0.099465706
> > Te 0.933369876 0.266739776 0.099465712
> > Te 0.933417405 0.466681582 0.099418267
> > Te 0.933093092 0.666546536 0.098996402
> > Te 0.933417392 0.866735813 0.099418260
> > Mo 0.066910177 0.133342732 0.207211832
> > Mo 0.066910181 0.333567419 0.207211831
> > Mo 0.066714643 0.533429235 0.207488709
> > Mo 0.066613591 0.733306803 0.206964121
> > Mo 0.066714624 0.933285385 0.207488709
> > Mo 0.267519938 0.134476688 0.206033961
> > Mo 0.268356012 0.334177979 0.204473191
> > Mo 0.267519939 0.533043231 0.206033959
> > Mo 0.266693218 0.733306792 0.206964121
> > Mo 0.266693225 0.933386407 0.206964121
> > Mo 0.466956762 0.134476690 0.206033961
> > Mo 0.468945823 0.337891653 0.201981378
> > Mo 0.468945838 0.531054173 0.201981377
> > Mo 0.466956758 0.732480091 0.206033959
> > Mo 0.466570767 0.933285385 0.207488709
> > Mo 0.666432579 0.133342735 0.207211833
> > Mo 0.665821985 0.334177980 0.204473191
> > Mo 0.662108323 0.531054164 0.201981378
> > Mo 0.665821981 0.731644003 0.204473191
> > Mo 0.666432565 0.933089829 0.207211831
> > Mo 0.866666673 0.133333333 0.207317092
> > Mo 0.866657239 0.333567418 0.207211833
> > Mo 0.865523322 0.533043230 0.206033961
> > Mo 0.865523308 0.732480089 0.206033961
> > Mo 0.866657248 0.933089841 0.207211832
> >
> > K_POINTS {automatic}
> > 2 2 1 0 0 0
> > _______________________________________________
> > users mailing list
> > users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> >
> > _______________________________________________
> > users mailing list
> > users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
>
>
> --
> Martina Lessio, Ph.D.
> Frontiers of Science Lecturer in Discipline
> Postdoctoral Research Scientist
> Department of Chemistry
> Columbia University
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 5
> Date: Mon, 30 Jul 2018 23:41:13 +0900
> From: Christoph Wolf <wolf.christoph at qns.science>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] Projected bulk band structure - how to?
> Message-ID:
> <CAMC_G_5iN_tomNSw5DUvHCXCs0Q7JZZuCceyPXnv
> NkgENPPGOQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
> I apologize for this fairly general question but after several hours of
> reading I cannot quite wrap my head around how to calculate the "projected
> bulk" band structure (to identify surface states).
>
> I tried the fairly simple (001) surface of Ag but I am quite sure I am
> doing something wrong.
>
> I can construct a slab model (lets assume an orthorhombic cell with lattice
> vectors (a,0,0), (0,a,) and (0,0,b)) exposing the 001 surface and calculate
> a "x-y" band structure along a high symmetry path, e.g. Gamma - X - M -
> Gamma (where X=(0.5, 0,0), M=(0.5, 0.5,0) in crystal_b coordinates).
>
> Silver bulk (fcc) has different basis vectors (ibrav=2: v1 = (a/2)(-1,0,1),
> v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)). Now I want to project the fcc BZ
> onto the 2-D BZ from the slab (or is this already wrong?), I take the path
> from G(0,0,0) to X(0.5,0,0) as an example. How do I define the equivalent
> "bulk" band circuit for the "bands" calculation?
>
> Any hint is greatly appreciated - thank you for your time and effort!
>
> Best,
> Chris
>
>
>
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 6
> Date: Mon, 30 Jul 2018 15:43:45 +0000 (UTC)
> From: mahrouche fay???al <mahrouche_fayssal at yahoo.fr>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: [QE-users] how to calculate with QHA on quantum espresso 6.3
> when I made the calculations (Run Me) all the empty output plug
> Message-ID: <770216241.5442101.1532965425695 at mail.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
>
>
> howto calculate with QHA on quantum espresso 6.3 when I made
> thecalculations (Run Me) all the empty output plug.
>
>
>
> Thank you very much in advance,
> Best regards,
> MAHROUCHE FAYSSAL Ph.D.
> Department of Physics
> University of Bejaia
> Physics, Materials science and nano-composites
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 7
> Date: Mon, 30 Jul 2018 12:37:01 -0700
> From: Iftikhar Ahmad Niaz <iniaz at ucsd.edu>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Using Bands.x for quantum espresso version 6.3
> Message-ID:
> <CAC03uTx738GLGfkN=5gwrg_bgNJ+-5g9zcrgzp43tq8FYfLs3Q at mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi all
>
> I'm trying to generate band diagram plot with QE version 6.3. Scf run and
> Bands run works fine in parallel version. However, after the bands run,
> when I try to generate .dat file using bands.x, I get error listed below. I
> also found that now the wavefunctions are written in the directory
> prefix.save not like previous versions where it was used to be
> prefix.save/K
> FYI: I'm using same parallel scheme (no of cores, k point division etc.)
> for scf, bands run for pw.x and bands.x and my wf_collect is set to .true.
>
> Error message:
>
> forrtl: severe (24): end-of-file during read, unit 99, file
> /../out/prefix.save/wfc1.dat
> Image PC Routine Line Source
>
> bands.x 0000000000B4F423 Unknown Unknown Unknown
> bands.x 0000000000B7EE74 Unknown Unknown Unknown
> bands.x 00000000007EFABE Unknown Unknown Unknown
> bands.x 00000000005C6C6A Unknown Unknown Unknown
> bands.x 000000000045F567 Unknown Unknown Unknown
> bands.x 0000000000411374 Unknown Unknown Unknown
> bands.x 0000000000410F9E Unknown Unknown Unknown
> libc.so.6 00000030C5A1ED1D Unknown Unknown Unknown
> bands.x 0000000000410EA9 Unknown Unknown Unknown
> ..............
> ..............
>
> [1:tscc-0-4] unexpected disconnect completion event from [0:tscc-0-6]
> [2:tscc-0-62] unexpected disconnect completion event from [0:tscc-0-6]
> [11:tscc-0-35] unexpected disconnect completion event from [0:tscc-0-6]
>
> I would highly appreciate if someone could share their experience in
> solving this issue.
>
> Regards
>
>
> --
> Iftikhar Ahmad Niaz
> Graduate Student Researcher
> Department of Electrical and Computer Engineering <
> http://www.ece.ucsd.edu/>
> University of California, San Diego <http://www.ucsd.edu/>
> CA 92093,USA
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>
> ------------------------------
>
> Message: 8
> Date: Mon, 30 Jul 2018 23:37:52 +0000
> From: ??? <minoru.otani at aist.go.jp>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Applying ESM with field makes no difference
> Message-ID: <DCC7E577-10CA-457A-838F-48E845C4D97F at aist.go.jp>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Jibiao,
>
> 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?.
>
> The keyword ?esm_efield? does not work with bc3. It works only with bc2. I
> will put a checking sequence for those combinations.
>
> FYI:
> In ESM_example directory, you can find some in/output files for bc2 and
> bc3 calculations.
> Al001_bc3_m002, Al001_bc3_p002: Bias potential applied by
> adding/subtracting charge with tot_charge!=0 value.
> Al001_bc3_vm05, Al001_bc3_vp05: Bias potential applied by changing the
> fermi energy with FCP.
> The magnitude of the applied electric field can be estimated by plotting
> XXX.esm1 data. (slop of the electric field in vacuum region)
>
> 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.?
>
> I recommend you to plot all XXX.esm1 files to get intuitive image of those
> models.
>
> Best regard,
> Minoru
>
> ------------------------------------------------------------
> --------------------------------------------
> Minoru Otani
> National Institute of Advanced Industrial Science and Technology,
> Research Centre for Computational Design of Advanced Functional Materials
> E-mail: minoru.otani at aist.go.jp<mailto:minoru.otani at aist.go.jp>
> ------------------------------------------------------------
> --------------------------------------------
>
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of
> jibiaoli <jibiaoli at foxmail.com>
> Reply-To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Date: Monday, July 30, 2018 21:12
> To: users <users at lists.quantum-espresso.org>
> Subject: [QE-users] Applying ESM with field makes no difference
>
> Hi, all
> 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?
>
> Best
>
> Jibiao Li
>
> Yangtze Normal University, China
>
> &CONTROL
> calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
> outdir = './' ,
> pseudo_dir = '/home/jibiaoli/pseudo/' ,
> prefix = 'HbHb' ,
> disk_io = 'high' ,
> /
> &SYSTEM
> ibrav = 6,
> celldm(1) = 16.270548418,
> celldm(3) = 2.32,
> nat = 40,
> ntyp = 3,
> ecutwfc = 31 ,
> ecutrho = 180 ,
> occupations = 'smearing' ,
> degauss = 0.05D0 ,
> smearing = 'methfessel-paxton' ,
> nspin = 2 ,
> starting_magnetization(1) = -0.1,
> starting_magnetization(2) = -0.1,
> starting_magnetization(3) = 2.9,
> vdw_corr = 'DFT-D' ,
> assume_isolated='esm',
> esm_bc='bc3',
> esm_efield=0.05,
> tot_charge=0,
> /
> &ELECTRONS
> mixing_beta = 0.2D0 ,
> diagonalization = 'david' ,
> /
> &IONS
> /
> &CELL
> /
> ATOMIC_SPECIES
> O 15.99900 O.pbe-van_ak.UPF
> C 12.00100 C.pbe-van_ak.UPF
> Fe 55.85000 Fe.pbe-sp-van_ak.UPF
> ATOMIC_POSITIONS angstrom
> O 0.435731209 4.297150741 5.783215393
> C 1.415476256 4.314337736 4.904481400
> O 5.292306396 4.294109259 5.781265918
> C 4.314225855 4.315135770 4.900706625
> Fe -0.012341341 -0.003516635 4.245275756
> Fe 2.873016621 0.003004695 4.246380891
> Fe 5.751848757 0.000778604 4.247489885
> Fe 0.003468865 2.820757930 4.308668270
> Fe 2.866091124 3.025057374 4.381326638
> Fe 5.731480296 2.820669710 4.309918051
> Fe 0.007703798 5.793338342 4.309087621
> Fe 2.866858579 5.591947235 4.389349130
> Fe 5.726390019 5.792796829 4.309560875
> Fe 1.435000000 1.435000000 2.870000000 0 0 0
> Fe 4.305000000 1.435000000 2.870000000 0 0 0
> Fe 7.175000000 1.435000000 2.870000000 0 0 0
> Fe 1.435000000 4.305000000 2.870000000 0 0 0
> Fe 4.305000000 4.305000000 2.870000000 0 0 0
> Fe 7.175000000 4.305000000 2.870000000 0 0 0
> Fe 1.435000000 7.175000000 2.870000000 0 0 0
> Fe 4.305000000 7.175000000 2.870000000 0 0 0
> Fe 7.175000000 7.175000000 2.870000000 0 0 0
> Fe 0.000000000 0.000000000 1.435000000 0 0 0
> Fe 2.870000000 0.000000000 1.435000000 0 0 0
> Fe 5.740000000 0.000000000 1.435000000 0 0 0
> Fe 0.000000000 2.870000000 1.435000000 0 0 0
> Fe 2.870000000 2.870000000 1.435000000 0 0 0
> Fe 5.740000000 2.870000000 1.435000000 0 0 0
> Fe 0.000000000 5.740000000 1.435000000 0 0 0
> Fe 2.870000000 5.740000000 1.435000000 0 0 0
> Fe 5.740000000 5.740000000 1.435000000 0 0 0
> Fe 1.435000000 1.435000000 0.000000000 0 0 0
> Fe 4.305000000 1.435000000 0.000000000 0 0 0
> Fe 7.175000000 1.435000000 0.000000000 0 0 0
> Fe 1.435000000 4.305000000 0.000000000 0 0 0
> Fe 4.305000000 4.305000000 0.000000000 0 0 0
> Fe 7.175000000 4.305000000 0.000000000 0 0 0
> Fe 1.435000000 7.175000000 0.000000000 0 0 0
> Fe 4.305000000 7.175000000 0.000000000 0 0 0
> Fe 7.175000000 7.175000000 0.000000000 0 0 0
> K_POINTS automatic
> 3 3 1 0 0 0
>
>
> &CONTROL
> calculation = 'vc-relax' ,
> restart_mode = 'from_scratch' ,
> outdir = './' ,
> pseudo_dir = '/home/jibiaoli/pseudo/' ,
> prefix = 'HbHb' ,
> disk_io = 'high' ,
> /
> &SYSTEM
> ibrav = 6,
> celldm(1) = 16.270548418,
> celldm(3) = 2.32,
> nat = 40,
> ntyp = 3,
> ecutwfc = 31 ,
> ecutrho = 180 ,
> occupations = 'smearing' ,
> degauss = 0.05D0 ,
> smearing = 'methfessel-paxton' ,
> nspin = 2 ,
> starting_magnetization(1) = -0.1,
> starting_magnetization(2) = -0.1,
> starting_magnetization(3) = 2.9,
> vdw_corr = 'DFT-D' ,
> /
> &ELECTRONS
> mixing_beta = 0.2D0 ,
> diagonalization = 'david' ,
> /
> &IONS
> /
> &CELL
> /
> ATOMIC_SPECIES
> O 15.99900 O.pbe-van_ak.UPF
> C 12.00100 C.pbe-van_ak.UPF
> Fe 55.85000 Fe.pbe-sp-van_ak.UPF
> ATOMIC_POSITIONS angstrom
> O 0.435731209 4.297150741 5.783215393
> C 1.415476256 4.314337736 4.904481400
> O 5.292306396 4.294109259 5.781265918
> C 4.314225855 4.315135770 4.900706625
> Fe -0.012341341 -0.003516635 4.245275756
> Fe 2.873016621 0.003004695 4.246380891
> Fe 5.751848757 0.000778604 4.247489885
> Fe 0.003468865 2.820757930 4.308668270
> Fe 2.866091124 3.025057374 4.381326638
> Fe 5.731480296 2.820669710 4.309918051
> Fe 0.007703798 5.793338342 4.309087621
> Fe 2.866858579 5.591947235 4.389349130
> Fe 5.726390019 5.792796829 4.309560875
> Fe 1.435000000 1.435000000 2.870000000 0 0 0
> Fe 4.305000000 1.435000000 2.870000000 0 0 0
> Fe 7.175000000 1.435000000 2.870000000 0 0 0
> Fe 1.435000000 4.305000000 2.870000000 0 0 0
> Fe 4.305000000 4.305000000 2.870000000 0 0 0
> Fe 7.175000000 4.305000000 2.870000000 0 0 0
> Fe 1.435000000 7.175000000 2.870000000 0 0 0
> Fe 4.305000000 7.175000000 2.870000000 0 0 0
> Fe 7.175000000 7.175000000 2.870000000 0 0 0
> Fe 0.000000000 0.000000000 1.435000000 0 0 0
> Fe 2.870000000 0.000000000 1.435000000 0 0 0
> Fe 5.740000000 0.000000000 1.435000000 0 0 0
> Fe 0.000000000 2.870000000 1.435000000 0 0 0
> Fe 2.870000000 2.870000000 1.435000000 0 0 0
> Fe 5.740000000 2.870000000 1.435000000 0 0 0
> Fe 0.000000000 5.740000000 1.435000000 0 0 0
> Fe 2.870000000 5.740000000 1.435000000 0 0 0
> Fe 5.740000000 5.740000000 1.435000000 0 0 0
> Fe 1.435000000 1.435000000 0.000000000 0 0 0
> Fe 4.305000000 1.435000000 0.000000000 0 0 0
> Fe 7.175000000 1.435000000 0.000000000 0 0 0
> Fe 1.435000000 4.305000000 0.000000000 0 0 0
> Fe 4.305000000 4.305000000 0.000000000 0 0 0
> Fe 7.175000000 4.305000000 0.000000000 0 0 0
> Fe 1.435000000 7.175000000 0.000000000 0 0 0
> Fe 4.305000000 7.175000000 0.000000000 0 0 0
> Fe 7.175000000 7.175000000 0.000000000 0 0 0
> K_POINTS automatic
> 3 3 1 0 0 0
>
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> ------------------------------
>
> Message: 9
> Date: Tue, 31 Jul 2018 14:28:41 +0900
> From: Christoph Wolf <wolf.christoph at qns.science>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>,
> dalcorso at sissa.it
> Subject: [QE-users] Problem with compiling thermo_pw (with QE 6.3)
> Message-ID:
> <CAMC_G_61c3DbSGQm2eEPpB1ns0QYZHVL8Tcg
> Hr8KR3fntSvt4Q at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
> after reading up on the possibility to calculate "bulk projected bands" I
> found that thermo_pw should be able to do this. However I am unable to
> compile the latest version with qe 6.3.
>
> My ./configure log is attached. I can build the entire QE package (except
> yambo - that one never works out of the box) using intel MKL and compilers
> by issuing
>
> *./configure --enable-shared --enable-parallel --with-scalapack=intel
> CC=mpicc F77=mpif90 FC=mpif90*
>
> (alternative mpifort seems to be working as well)
>
> *The following libraries have been found:*
> * BLAS_LIBS= -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core*
> * LAPACK_LIBS=*
> * SCALAPACK_LIBS=-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64*
> *
> FFT_LIBS=-L/opt/intel/compilers_and_libraries_2018.
> 0.128/linux/mkl/intel64*
>
> *Please check if this is what you expect.*
>
> after patching thermo_pw into QE (make join_qe) make thermo_pw fails
> initially with a truncation error
>
> *phdos_module.f90:392:132: Error: Line truncated at (1)
> [-Werror=line-truncation]*
> *f951: some warnings being treated as errors*
>
> which can be overcome by using -ffree-line-length-none but then make fails
> again whilst looking for a module called wavefunctions_module.mod which,
> apparently does not exist in QE/Modules
>
> *add_zstar_ue.f90:20:6:*
>
> * USE wavefunctions_module, ONLY: evc*
> * 1*
> *Fatal Error: Can't open module file ?wavefunctions_module.mod? for reading
> at (1): No such file or directory*
> *compilation terminated.*
> *make[2]: *** [add_zstar_ue.o] Error 1*
> *make[1]: *** [thermo_qe] Error 1*
> *make: *** [thermo_pw] Error 1*
>
>
> Has anyone encountered (and overcome..) this problem? Any hint is greatly
> appreciated!
>
> Best,
> Chris
>
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
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>
> ------------------------------
>
> Message: 10
> Date: Tue, 31 Jul 2018 09:54:21 +0200
> From: Pietro Delugas <pdelugas at sissa.it>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Problem with compiling thermo_pw (with QE 6.3)
> Message-ID: <8da3955a-ff6b-3346-7e51-46b7ffd45ddb at sissa.it>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> are you sure that you are using qe-6.3.
>
> The wavefunction_module has been? renamed just after the release so its
> current name is wavefunctions.
>
> If you are actually using the development branch of the repository you
> should indeed meet? this issue.
>
> If this is the case before merging thermo_pw you should revert to qe-6.3.
>
> If you are using a git repository it is quite simple to do it just do
>
> git checkout qe-6.3
>
> and git checkout -b <branch-name>
>
> to save the current status in a local branch
>
> otherwise just download the tarball of the qe-6.3 release.
>
>
> On 31/07/2018 07:28, Christoph Wolf wrote:
> > Dear all,
> >
> > after reading up on the possibility to calculate "bulk projected
> > bands" I found that thermo_pw should be able to do this. However I am
> > unable to compile the latest version with qe 6.3.
> >
> > My ./configure log is attached. I can build the entire QE package
> > (except yambo - that one never works out of the box) using intel MKL
> > and compilers by issuing
> >
> > /./configure --enable-shared? --enable-parallel
> > --with-scalapack=intel? CC=mpicc? F77=mpif90? ?FC=mpif90/
> > /
> > /
> > (alternative?mpifort seems to be working as well)
> > /
> > /
> > /The following libraries have been found:/
> > /? BLAS_LIBS=? -lmkl_intel_lp64? -lmkl_intel_thread -lmkl_core/
> > /? LAPACK_LIBS=/
> > /? SCALAPACK_LIBS=-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64/
> > /FFT_LIBS=-L/opt/intel/compilers_and_libraries_2018.
> 0.128/linux/mkl/intel64/
> > //
> > /Please check if this is what you expect./
> >
> > after patching thermo_pw into QE (make join_qe) make thermo_pw fails
> > initially with a truncation error
> > /
> > /
> > /phdos_module.f90:392:132: Error: Line truncated at (1)
> > [-Werror=line-truncation]/
> > /f951: some warnings being treated as errors/
> >
> > which can be overcome by using -ffree-line-length-none?but then make
> > fails again whilst looking for a module called
> > wavefunctions_module.mod which, apparently does not exist in QE/Modules
> >
> > /add_zstar_ue.f90:20:6:/
> > /
> > /
> > /? ?USE wavefunctions_module,? ONLY: evc/
> > /? ? ? 1/
> > /Fatal Error: Can't open module file ?wavefunctions_module.mod? for
> > reading at (1): No such file or directory/
> > /compilation terminated./
> > /make[2]: *** [add_zstar_ue.o] Error 1/
> > /make[1]: *** [thermo_qe] Error 1/
> > /make: *** [thermo_pw] Error 1/
> >
> >
> > Has anyone encountered (and overcome..) this problem? Any hint is
> > greatly appreciated!
> >
> > Best,
> > Chris
> >
> > --
> > Postdoctoral Researcher
> > Center for Quantum Nanoscience, Institute for Basic Science
> > Ewha Womans University, Seoul, South Korea
> >
> >
> > _______________________________________________
> > users mailing list
> > users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
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>
> ------------------------------
>
> Message: 11
> Date: Tue, 31 Jul 2018 09:56:08 +0200
> From: Andrea Dal Corso <dalcorso at sissa.it>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Problem with compiling thermo_pw (with QE 6.3)
> Message-ID: <1533023768.28776.6.camel at ulisse.cm.sissa.it>
> Content-Type: text/plain; charset="UTF-8"
>
> On Tue, 2018-07-31 at 14:28 +0900, Christoph Wolf wrote:
> > Dear all,
> >
> > after reading up on the possibility to calculate "bulk projected bands" I
> > found that thermo_pw should be able to do this. However I am unable to
> > compile the latest version with qe 6.3.
> >
> > My ./configure log is attached. I can build the entire QE package (except
> > yambo - that one never works out of the box) using intel MKL and
> compilers
> > by issuing
> >
> > *./configure --enable-shared --enable-parallel --with-scalapack=intel
> > CC=mpicc F77=mpif90 FC=mpif90*
> >
> > (alternative mpifort seems to be working as well)
> >
> > *The following libraries have been found:*
> > * BLAS_LIBS= -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core*
> > * LAPACK_LIBS=*
> > * SCALAPACK_LIBS=-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64*
> > *
> > FFT_LIBS=-L/opt/intel/compilers_and_libraries_2018.
> 0.128/linux/mkl/intel64*
> >
> > *Please check if this is what you expect.*
> >
> > after patching thermo_pw into QE (make join_qe) make thermo_pw fails
> > initially with a truncation error
> >
> > *phdos_module.f90:392:132: Error: Line truncated at (1)
> > [-Werror=line-truncation]*
> > *f951: some warnings being treated as errors*
> >
> Thank you for reporting this. There a problem in the git version of
> thermo_pw at line 392 a \ should be &.
>
>
> > which can be overcome by using -ffree-line-length-none but then make
> fails
> > again whilst looking for a module called wavefunctions_module.mod which,
> > apparently does not exist in QE/Modules
>
> Please note that the git version of thermo_pw is aligned with quantum
> espresso 6.3, the official distributed version, not the git version of
> q-e.
> In quantum espresso 6.3 there is a file Module/wavefunctions.f90 that
> contains wavefunction_module.
>
> Andrea
>
>
>
>
> >
> > *add_zstar_ue.f90:20:6:*
> >
> > * USE wavefunctions_module, ONLY: evc*
> > * 1*
> > *Fatal Error: Can't open module file ?wavefunctions_module.mod? for
> reading
> > at (1): No such file or directory*
> > *compilation terminated.*
> > *make[2]: *** [add_zstar_ue.o] Error 1*
> > *make[1]: *** [thermo_qe] Error 1*
> > *make: *** [thermo_pw] Error 1*
> >
> >
> > Has anyone encountered (and overcome..) this problem? Any hint is greatly
> > appreciated!
> >
> > Best,
> > Chris
> >
> > _______________________________________________
> > users mailing list
> > users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
> --
> Andrea Dal Corso Tel. 0039-040-3787428
> SISSA, Via Bonomea 265 Fax. 0039-040-3787249
> I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
>
>
>
> ------------------------------
>
> Message: 12
> Date: Tue, 31 Jul 2018 10:25:22 +0200
> From: Pietro Delugas <pdelugas at sissa.it>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] File .wfc1 is not generated by scf run
> Message-ID: <9666062f-0f03-ae44-d9d6-830d7f40c3a4 at sissa.it>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> I don't know what to suggest.
>
> If the issue were the size of the wfc file ( I don't know why it should
> be though ) you can run the? postprocessing code using more processes ,
> this will split the .wfc file in as many files as the number of mpi
> processes.
>
> other thing one can try is to run scf with wf_collect set to false and
> disk_io set to high and see if pw is able to write the .wfc files that
> then could be read directly by the pp code ( which in this case must be
> executed with the same number of processes as pw )
>
>
> On 30/07/2018 15:56, Martina Lessio wrote:
> > Dear Pietro and Lorenzo,
> >
> > Thanks so much for your prompt response, I really appreciate it. Here
> > are my answers to your questions:
> > - Pietro, thanks so much for explaining the process by which the .wfc1
> > file gets created, I was obviously confused about it. I checked and,
> > like you said, I have .dat files in the folders corresponding to
> > different k-points in the .save folder. I also don't have a .wfc1 file
> > right after running the scf. So this all looks correct based on what
> > you said.
> > I did not report the error message verbatim, the name of the .wfc1
> > file is printed correctly in the post processing output. I will copy
> > below my input for the postprocessing code and also the full output I
> > get in case it might help understand the issue.
> >
> > - Lorenzo, yes, I double-checked and my scf calculation is converged.
> >
> > I would really appreciate any further suggestion. Once again, I did
> > not experience such issues with smaller supercell so maybe that gives
> > us a clue to what the issue is?
> > I ?am copying below the scf input, the PP input and the PP output with
> > the error message.
> >
> > Thank you so much!
> >
> > All the best,
> > Martina
> >
> > SCF input file:
> > ?&control
> > ? ? calculation = 'scf'
> > ? ? restart_mode='from_scratch',
> > ? ? prefix='MoTe2ml_super5x5relaxNOsoc_def_sm_scf',
> > ? ? wf_collect=.TRUE.
> > ? ? pseudo_dir = '/home/mlessio/espresso-5.4.0/pseudo/',
> > ? ? outdir='./'
> > ?/
> > ?&system
> > ? ? ibrav= 4, A=17.65, B=17.65, C=16.882, cosAB=-0.5, cosAC=0, cosBC=0,
> > ? ? nat= 75, ntyp= 2,
> > ? ? ecutwfc =60.
> > ? ? occupations='smearing', smearing='gaussian', degauss=0.01
> > ? ? nspin=1
> > ?/
> > ?&electrons
> > ? ? mixing_mode = 'plain'
> > ? ? mixing_beta = 0.2
> > ? ? conv_thr = ?1.0d-10
> > ?/
> > ATOMIC_SPECIES
> > ?Te ?127.6 Te_ONCV_PBE_FR-1.1.upf
> > ?Mo ?95.96 Mo_ONCV_PBE_FR-1.0.upf
> > ATOMIC_POSITIONS {crystal}
> > Te ? ? ? 0.134763127 ? 0.067705673 ? 0.314838709
> > Te ? ? ? 0.135581610 ? 0.267790815 ? 0.313767464
> > Te ? ? ? 0.134763126 ? 0.467057438 ? 0.314838722
> > Te ? ? ? 0.133426199 ? 0.666852373 ? 0.315066533
> > Te ? ? ? 0.133426206 ? 0.866573824 ? 0.315066528
> > Te ? ? ? 0.333830680 ? 0.067661368 ? 0.314045748
> > Te ? ? ? 0.337736908 ? 0.270977783 ? 0.312935985
> > Te ? ? ? 0.337736909 ? 0.466759125 ? 0.312935994
> > Te ? ? ? 0.333830676 ? 0.666169311 ? 0.314045769
> > Te ? ? ? 0.333147629 ? 0.866573820 ? 0.315066533
> > Te ? ? ? 0.532942565 ? 0.067705695 ? 0.314838702
> > Te ? ? ? 0.533240880 ? 0.270977796 ? 0.312935965
> > Mo ? ? ? 0.533333335 ? 0.466666657 ? 0.289322903
> > Te ? ? ? 0.533240864 ? 0.662263084 ? 0.312935994
> > Te ? ? ? 0.532942569 ? 0.865236902 ? 0.314838722
> > Te ? ? ? 0.733136182 ? 0.066568083 ? 0.315103907
> > Te ? ? ? 0.732209205 ? 0.267790808 ? 0.313767451
> > Te ? ? ? 0.729022255 ? 0.466759128 ? 0.312935965
> > Te ? ? ? 0.729022252 ? 0.662263081 ? 0.312935985
> > Te ? ? ? 0.732209231 ? 0.864418420 ? 0.313767464
> > Te ? ? ? 0.933431927 ? 0.066568091 ? 0.315103913
> > Te ? ? ? 0.933431915 ? 0.266863851 ? 0.315103907
> > Te ? ? ? 0.932294341 ? 0.467057436 ? 0.314838702
> > Te ? ? ? 0.932338652 ? 0.666169315 ? 0.314045748
> > Te ? ? ? 0.932294331 ? 0.865236897 ? 0.314838709
> > Te ? ? ? 0.133264211 ? 0.066582612 ? 0.099418260
> > Te ? ? ? 0.132725778 ? 0.266362898 ? 0.098974905
> > Te ? ? ? 0.133264209 ? 0.466681585 ? 0.099418245
> > Te ? ? ? 0.133234326 ? 0.666468628 ? 0.099305464
> > Te ? ? ? 0.133234334 ? 0.866765696 ? 0.099305470
> > Te ? ? ? 0.333453459 ? 0.066906928 ? 0.098996402
> > Te ? ? ? 0.331845525 ? 0.265879796 ? 0.094385362
> > Te ? ? ? 0.331845522 ? 0.465965727 ? 0.094385355
> > Te ? ? ? 0.333453453 ? 0.666546534 ? 0.098996380
> > Te ? ? ? 0.333531374 ? 0.866765693 ? 0.099305464
> > Te ? ? ? 0.533318419 ? 0.066582631 ? 0.099418267
> > Te ? ? ? 0.534034274 ? 0.265879815 ? 0.094385388
> > Te ? ? ? 0.533333335 ? 0.466666657 ? 0.085781188
> > Te ? ? ? 0.534034262 ? 0.668154471 ? 0.094385355
> > Te ? ? ? 0.533318422 ? 0.866735819 ? 0.099418245
> > Te ? ? ? 0.733260257 ? 0.066630122 ? 0.099465712
> > Te ? ? ? 0.733637120 ? 0.266362893 ? 0.098974923
> > Te ? ? ? 0.734120236 ? 0.465965734 ? 0.094385388
> > Te ? ? ? 0.734120239 ? 0.668154464 ? 0.094385362
> > Te ? ? ? 0.733637148 ? 0.867274252 ? 0.098974905
> > Te ? ? ? 0.933369890 ? 0.066630128 ? 0.099465706
> > Te ? ? ? 0.933369876 ? 0.266739776 ? 0.099465712
> > Te ? ? ? 0.933417405 ? 0.466681582 ? 0.099418267
> > Te ? ? ? 0.933093092 ? 0.666546536 ? 0.098996402
> > Te ? ? ? 0.933417392 ? 0.866735813 ? 0.099418260
> > Mo ? ? ? 0.066910177 ? 0.133342732 ? 0.207211832
> > Mo ? ? ? 0.066910181 ? 0.333567419 ? 0.207211831
> > Mo ? ? ? 0.066714643 ? 0.533429235 ? 0.207488709
> > Mo ? ? ? 0.066613591 ? 0.733306803 ? 0.206964121
> > Mo ? ? ? 0.066714624 ? 0.933285385 ? 0.207488709
> > Mo ? ? ? 0.267519938 ? 0.134476688 ? 0.206033961
> > Mo ? ? ? 0.268356012 ? 0.334177979 ? 0.204473191
> > Mo ? ? ? 0.267519939 ? 0.533043231 ? 0.206033959
> > Mo ? ? ? 0.266693218 ? 0.733306792 ? 0.206964121
> > Mo ? ? ? 0.266693225 ? 0.933386407 ? 0.206964121
> > Mo ? ? ? 0.466956762 ? 0.134476690 ? 0.206033961
> > Mo ? ? ? 0.468945823 ? 0.337891653 ? 0.201981378
> > Mo ? ? ? 0.468945838 ? 0.531054173 ? 0.201981377
> > Mo ? ? ? 0.466956758 ? 0.732480091 ? 0.206033959
> > Mo ? ? ? 0.466570767 ? 0.933285385 ? 0.207488709
> > Mo ? ? ? 0.666432579 ? 0.133342735 ? 0.207211833
> > Mo ? ? ? 0.665821985 ? 0.334177980 ? 0.204473191
> > Mo ? ? ? 0.662108323 ? 0.531054164 ? 0.201981378
> > Mo ? ? ? 0.665821981 ? 0.731644003 ? 0.204473191
> > Mo ? ? ? 0.666432565 ? 0.933089829 ? 0.207211831
> > Mo ? ? ? 0.866666673 ? 0.133333333 ? 0.207317092
> > Mo ? ? ? 0.866657239 ? 0.333567418 ? 0.207211833
> > Mo ? ? ? 0.865523322 ? 0.533043230 ? 0.206033961
> > Mo ? ? ? 0.865523308 ? 0.732480089 ? 0.206033961
> > Mo ? ? ? 0.866657248 ? 0.933089841 ? 0.207211832
> > K_POINTS {automatic}
> > ? 2 2 1 0 0 0
> >
> > PP input file:
> > ?&inputpp
> > ? ? prefix='MoTe2ml_super5x5relaxNOsoc_def_sm_scf',
> > outdir='/home/mlessio/MoTe2/NormConservingPseudo/
> MONOLAYER/DEFECT_SIMULATION/RemoveSOC/5x5x1/nspin1/
> AddSmearing/PP_ILDOS/SCF/'
> > ? ? filplot = 'MoTe2ml_5x5noSOCdef_VB-0.4eV_VB'
> > ? ? plot_num= 10
> > ? ? emin=2.0832
> > ? ? emax=2.4832
> > ?/
> > ?&plot
> > ? ?iflag=3
> > ? ?output_format=6
> > ? ?fileout='MoTe2ml_5x5noSOCdef_VB-0.4eV_VB.cube'
> > ?/
> >
> > PP output:
> >
> > ------------------------------------------------------------
> -------------
> >
> > [[27902,1],0]: A high-performance Open MPI point-to-point messaging
> module
> >
> > was unable to find any relevant network interfaces:
> >
> >
> > Module: OpenFabrics (openib)
> >
> > Host: compute-0-5
> >
> >
> > Another transport will be used instead, although this may result in
> >
> > lower performance.
> >
> >
> > NOTE: You can disable this warning by setting the MCA parameter
> >
> > btl_base_warn_component_unused to 0.
> >
> > ------------------------------------------------------------
> --------------
> >
> >
> > Program POST-PROC v.5.4.0 starts on 29Jul2018 at 15:46:19
> >
> >
> > This program is part of the open-source Quantum ESPRESSO suite
> >
> > for quantum simulation of materials; please cite
> >
> > ? ? "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> >
> > ? ? URL http://www.quantum-espresso.org",
> >
> > in publications or presentations arising from this work. More details at
> >
> > http://www.quantum-espresso.org/quote
> >
> >
> > Parallel version (MPI), running on ? ? 1 processors
> >
> >
> > Reading data from directory:
> >
> > /home/mlessio/MoTe2/NormConservingPseudo/MONOLAYER/DEFECT_SIMULATION/
> RemoveSOC/5x5x1/nspin1/AddSmearing/PP_ILDOS/SCF/
> MoTe2ml_super5x5relaxNOsoc_def_sm_scf.save
> >
> >
> > Info: using nr1, nr2, nr3 values from input
> >
> >
> > Info: using nr1, nr2, nr3 values from input
> >
> >
> > IMPORTANT: XC functional enforced from input :
> >
> > Exchange-correlation? ? ? = PBE ( 1? 4? 3? 4 0 0)
> >
> > Any further DFT definition will be discarded
> >
> > Please, verify this is what you really want
> >
> >
> >
> > G-vector sticks info
> >
> > --------------------
> >
> > sticks: ? dense? smooth ? ? PW ? ? G-vecs:? ? dense smooth? ? ? PW
> >
> > Sum ? ? ? 18421 ? 18421 ? 4741? ? ? ? ? ? ? 1930105 1930105? 251743
> >
> >
> >
> > ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
> >
> > Error in routine diropn (10):
> >
> > error opening
> > /home/mlessio/MoTe2/NormConservingPseudo/MONOLAYER/DEFECT_SIMULATION/
> RemoveSOC/5x5x1/nspin1/AddSmearing/PP_ILDOS/SCF/
> MoTe2ml_super5x5relaxNOsoc_def_sm_scf.wfc1
> >
> > ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
> >
> >
> > stopping ...
> >
> > ------------------------------------------------------------
> --------------
> >
> > MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
> >
> > with errorcode 1.
> >
> >
> > NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> >
> > You may or may not see output from other processes, depending on
> >
> > exactly when Open MPI kills them.
> >
> > ------------------------------------------------------------
> --------------
> >
> >
> >
> > On Mon, Jul 30, 2018 at 7:31 AM, Lorenzo Paulatto <paulatz at gmail.com
> > <mailto:paulatz at gmail.com>> wrote:
> >
> > Are you sure the calculation is converged? If it stops because the
> > a max number of iterations has been reached (check the output
> > carefully, or is not obvious) the wfc file won't be created,
> > unless you set disk_io to some higher value (medium or high, I'm
> > not sure). Of course the real problem would be that the scf does
> > not converge.
> >
> > --
> > Lorenzo Paulatto
> > Written on a virtual keyboard with real fingers
> >
> > On 29 Jul 2018 22:35, "Martina Lessio" <ml4132 at columbia.edu
> > <mailto:ml4132 at columbia.edu>> wrote:
> >
> > Dear all,
> >
> > I am running some simulations of defects in MoTe2 slabs with
> > the goal of plotting the integrated local density of states.
> > I have been using different supercell sizes in order to
> > simulate different defect concentrations. However, when I use
> > a relatively large supercell (5x5), I start incurring the
> > problem that the scf run does not seem to print the .wfc1 (it
> > only prints the .save folder). Due to the lack of the .wfc1
> > file the post processing code crashes with the following
> > error?message:
> >
> > ? ? ?Error in routine diropn (10):
> > ? ? ?error opening filename.wfc1
> >
> > I am having a hard time understanding the issue since I
> > usually get the .wfc1 file when I run an scf using
> > wf_collect=.true. on smaller supercells. My only guess is that
> > this file is way too large to be printed given that this is a
> > relatively large supercell. However, I checked with my cluster
> > administrator and there should not be any space issue.
> > I am copying below my input file for the scf run that fails to
> > print the .wfc1 file (I am running version 5.4 of QE).
> >
> > Thank you in advance for your help.
> >
> > All the best,
> > Martina
> >
> > --
> > Martina Lessio, Ph.D.
> > Frontiers of Science Lecturer in Discipline
> > Postdoctoral Research Scientist
> > Department of Chemistry
> > Columbia University
> >
> > Input file:
> >
> >
> > ?&control
> > ? ? calculation = 'scf'
> > ? ? restart_mode='from_scratch',
> > ? ? prefix='MoTe2ml_super5x5relaxNOsoc_def_sm_scf',
> > ? ? wf_collect=.TRUE.
> > ? ? pseudo_dir = '/home/mlessio/espresso-5.4.0/pseudo/',
> > ? ? outdir='./'
> > ?/
> >
> >
> > ?&system
> > ? ? ibrav= 4, A=17.65, B=17.65, C=16.882, cosAB=-0.5, cosAC=0,
> > cosBC=0,
> > ? ? nat= 75, ntyp= 2,
> > ? ? ecutwfc =60.
> > ? ? occupations='smearing', smearing='gaussian', degauss=0.01
> > ? ? nspin=1
> > ?/
> >
> > ?&electrons
> > ? ? mixing_mode = 'plain'
> > ? ? mixing_beta = 0.2
> > ? ? conv_thr = ?1.0d-10
> > ?/
> >
> > ATOMIC_SPECIES
> > ?Te ?127.6 Te_ONCV_PBE_FR-1.1.upf
> > ?Mo ?95.96 Mo_ONCV_PBE_FR-1.0.upf
> >
> > ATOMIC_POSITIONS {crystal}
> > Te ? ? ? 0.134763127 ? 0.067705673 0.314838709
> > Te ? ? ? 0.135581610 ? 0.267790815 0.313767464
> > Te ? ? ? 0.134763126 ? 0.467057438 0.314838722
> > Te ? ? ? 0.133426199 ? 0.666852373 0.315066533
> > Te ? ? ? 0.133426206 ? 0.866573824 0.315066528
> > Te ? ? ? 0.333830680 ? 0.067661368 0.314045748
> > Te ? ? ? 0.337736908 ? 0.270977783 0.312935985
> > Te ? ? ? 0.337736909 ? 0.466759125 0.312935994
> > Te ? ? ? 0.333830676 ? 0.666169311 0.314045769
> > Te ? ? ? 0.333147629 ? 0.866573820 0.315066533
> > Te ? ? ? 0.532942565 ? 0.067705695 0.314838702
> > Te ? ? ? 0.533240880 ? 0.270977796 0.312935965
> > Mo ? ? ? 0.533333335 ? 0.466666657 0.289322903
> > Te ? ? ? 0.533240864 ? 0.662263084 0.312935994
> > Te ? ? ? 0.532942569 ? 0.865236902 0.314838722
> > Te ? ? ? 0.733136182 ? 0.066568083 0.315103907
> > Te ? ? ? 0.732209205 ? 0.267790808 0.313767451
> > Te ? ? ? 0.729022255 ? 0.466759128 0.312935965
> > Te ? ? ? 0.729022252 ? 0.662263081 0.312935985
> > Te ? ? ? 0.732209231 ? 0.864418420 0.313767464
> > Te ? ? ? 0.933431927 ? 0.066568091 0.315103913
> > Te ? ? ? 0.933431915 ? 0.266863851 0.315103907
> > Te ? ? ? 0.932294341 ? 0.467057436 0.314838702
> > Te ? ? ? 0.932338652 ? 0.666169315 0.314045748
> > Te ? ? ? 0.932294331 ? 0.865236897 0.314838709
> > Te ? ? ? 0.133264211 ? 0.066582612 0.099418260
> > Te ? ? ? 0.132725778 ? 0.266362898 0.098974905
> > Te ? ? ? 0.133264209 ? 0.466681585 0.099418245
> > Te ? ? ? 0.133234326 ? 0.666468628 0.099305464
> > Te ? ? ? 0.133234334 ? 0.866765696 0.099305470
> > Te ? ? ? 0.333453459 ? 0.066906928 0.098996402
> > Te ? ? ? 0.331845525 ? 0.265879796 0.094385362
> > Te ? ? ? 0.331845522 ? 0.465965727 0.094385355
> > Te ? ? ? 0.333453453 ? 0.666546534 0.098996380
> > Te ? ? ? 0.333531374 ? 0.866765693 0.099305464
> > Te ? ? ? 0.533318419 ? 0.066582631 0.099418267
> > Te ? ? ? 0.534034274 ? 0.265879815 0.094385388
> > Te ? ? ? 0.533333335 ? 0.466666657 0.085781188
> > Te ? ? ? 0.534034262 ? 0.668154471 0.094385355
> > Te ? ? ? 0.533318422 ? 0.866735819 0.099418245
> > Te ? ? ? 0.733260257 ? 0.066630122 0.099465712
> > Te ? ? ? 0.733637120 ? 0.266362893 0.098974923
> > Te ? ? ? 0.734120236 ? 0.465965734 0.094385388
> > Te ? ? ? 0.734120239 ? 0.668154464 0.094385362
> > Te ? ? ? 0.733637148 ? 0.867274252 0.098974905
> > Te ? ? ? 0.933369890 ? 0.066630128 0.099465706
> > Te ? ? ? 0.933369876 ? 0.266739776 0.099465712
> > Te ? ? ? 0.933417405 ? 0.466681582 0.099418267
> > Te ? ? ? 0.933093092 ? 0.666546536 0.098996402
> > Te ? ? ? 0.933417392 ? 0.866735813 0.099418260
> > Mo ? ? ? 0.066910177 ? 0.133342732 0.207211832
> > Mo ? ? ? 0.066910181 ? 0.333567419 0.207211831
> > Mo ? ? ? 0.066714643 ? 0.533429235 0.207488709
> > Mo ? ? ? 0.066613591 ? 0.733306803 0.206964121
> > Mo ? ? ? 0.066714624 ? 0.933285385 0.207488709
> > Mo ? ? ? 0.267519938 ? 0.134476688 0.206033961
> > Mo ? ? ? 0.268356012 ? 0.334177979 0.204473191
> > Mo ? ? ? 0.267519939 ? 0.533043231 0.206033959
> > Mo ? ? ? 0.266693218 ? 0.733306792 0.206964121
> > Mo ? ? ? 0.266693225 ? 0.933386407 0.206964121
> > Mo ? ? ? 0.466956762 ? 0.134476690 0.206033961
> > Mo ? ? ? 0.468945823 ? 0.337891653 0.201981378
> > Mo ? ? ? 0.468945838 ? 0.531054173 0.201981377
> > Mo ? ? ? 0.466956758 ? 0.732480091 0.206033959
> > Mo ? ? ? 0.466570767 ? 0.933285385 0.207488709
> > Mo ? ? ? 0.666432579 ? 0.133342735 0.207211833
> > Mo ? ? ? 0.665821985 ? 0.334177980 0.204473191
> > Mo ? ? ? 0.662108323 ? 0.531054164 0.201981378
> > Mo ? ? ? 0.665821981 ? 0.731644003 0.204473191
> > Mo ? ? ? 0.666432565 ? 0.933089829 0.207211831
> > Mo ? ? ? 0.866666673 ? 0.133333333 0.207317092
> > Mo ? ? ? 0.866657239 ? 0.333567418 0.207211833
> > Mo ? ? ? 0.865523322 ? 0.533043230 0.206033961
> > Mo ? ? ? 0.865523308 ? 0.732480089 0.206033961
> > Mo ? ? ? 0.866657248 ? 0.933089841 0.207211832
> >
> > K_POINTS {automatic}
> > ? 2 2 1 0 0 0
> >
> > _______________________________________________
> > users mailing list
> > users at lists.quantum-espresso.org
> > <mailto:users at lists.quantum-espresso.org>
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> > <https://lists.quantum-espresso.org/mailman/listinfo/users>
> >
> >
> >
> > _______________________________________________
> > users mailing list
> > users at lists.quantum-espresso.org
> > <mailto:users at lists.quantum-espresso.org>
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> > <https://lists.quantum-espresso.org/mailman/listinfo/users>
> >
> >
> >
> >
> > --
> > Martina Lessio, Ph.D.
> > Frontiers of Science Lecturer in Discipline
> > Postdoctoral Research Scientist
> > Department of Chemistry
> > Columbia University
> >
> >
> > _______________________________________________
> > users mailing list
> > users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
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> **************************************
>
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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