[QE-users] why scf calculation give : Error in routine cell_base_init (1): lattice parameter not specified
Hongyi Zhao
hongyi.zhao at gmail.com
Mon Jul 20 04:55:31 CEST 2020
On Mon, Jul 20, 2020 at 12:25 AM Nicola Marzari <nicola.marzari at epfl.ch> wrote:
>
>
>
> I think the syntax is not correct - you can only specify (in curly
> parentheses} alat/bohr/angstrom for cell paramters,
Though the suggested format in the official document is as follows:
CELL_PARAMETERS { alat | bohr | angstrom }
But based on my tries, any of the following forms, say, taking alat as
an example here, will be acceptable/eligible for pw.x:
CELL_PARAMETERS {alat}
CELL_PARAMETERS (alat)
CELL_PARAMETERS alat
> but then you need to specify (if you choose {alat}) the actual value of A
Or equivalently, write it as celldm(1). See here for more information:
https://www.quantum-espresso.org/Doc/INPUT_PW.html#celldm.
> in angstrom in
> &SYSTEM. Read carefully the instructions at:
> https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1143
> and visualize the structure from your pwscf input here:
> https://www.materialscloud.org/work/tools/qeinputgenerator
>
> nicola
>
>
> On 19/07/2020 18:10, Ismail BENAICHA wrote:
> > hello
> > I try to to do SCF calculation after VC-relax, but when I copy past
> > the final coordinates [CELL_PARAMETERS and ATOMIC_POSITIONS] from the
> > output of VC-relax to SCF input file, with ibrav=0. It give this error.
> > ________________
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > Error in routine cell_base_init (1):
> > lattice parameter not specified
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > stopping ...
> > _________________
> > my input file of SCF
> >
> > &CONTROL
> > calculation = "scf"
> > prefix = 'zno3'
> > pseudo_dir = "/data/i.benaicha/pseudo"
> > outdir = './outdir3'
> > /
> >
> > &SYSTEM
> > ibrav=0
> > degauss= 1.00000e-02
> > ecutrho= 4.19846e+02
> > ecutwfc = 4.66495e+01
> > hubbard_u(1) = 1.00000e+01
> > hubbard_u(2) = 7.00000e+00
> > hubbard_u(3) = 6.40000e+00
> > lda_plus_u = .TRUE.
> > nat = 64
> > nosym= .FALSE.
> > nspin = 2
> > ntyp = 3
> > occupations = "smearing"
> > smearing = "gaussian"
> > starting_magnetization(1) = 0.00000e+00
> > starting_magnetization(3) = -6.00000e-01
> > /
> >
> > &ELECTRONS
> > conv_thr = 1.00000e-06
> > electron_maxstep = 100
> > mixing_beta = 7.00000e-01
> > startingpot = "atomic"
> > startingwfc = "atomic+random"
> > /
> >
> > K_POINTS {automatic}
> > 1 2 2 0 0 0
> >
> > ATOMIC_SPECIES
> > Zn 65.39000 Zn_pbe_v1.uspp.F.UPF
> > O 15.99940 O.pbe-n-kjpaw_psl.0.1.UPF
> > Ni 58.69340 ni_pbe_v1.4.uspp.F.UPF
> >
> > CELL_PARAMETERS (alat=49.72398579)
> > 0.985889032 0.000614671 -0.000625761
> > -0.123103236 0.213221230 0.000000029
> > -0.000126222 -0.000072847 0.197458563
> >
> > ATOMIC_POSITIONS (angstrom)
> > Zn 1.610340942 0.929744514 2.597540087
> > Zn -0.000681931 1.869754415 -0.001440838
> > O 1.614721547 0.930898230 4.576480623
> > O -0.006603789 1.866336921 1.976925031
> > Zn -0.009219579 3.734952244 2.597537440
> > Zn -1.622443195 4.673723771 -0.000632706
> > O -0.006045337 3.738164424 4.576479976
> > O -1.628501987 4.670221489 1.977088516
> > Zn 4.854931930 0.932836868 2.593418819
> > Zn 3.236953077 1.865789197 -0.003336176
> > O 4.860596761 0.936120653 4.575034703
> > O 3.227163952 1.861049546 1.981579324
> > Ni 3.259465760 3.751965909 2.580910475
> > Zn 1.614711757 4.675614617 -0.003336213
> > O 3.238401501 3.739835194 4.580927575
> > O 1.605742906 4.669494170 1.981580119
> > Zn 8.115738450 0.957274513 2.589629124
> > Zn 6.484714793 1.873808096 -0.006222531
> > O 8.103891777 0.943345537 4.567457269
> > O 6.479215957 1.870643050 1.974799502
> > Zn 6.506479753 3.744595798 2.589628557
> > Zn 4.873325293 4.683772510 -0.015857933
> > O 6.488496683 3.741290279 4.567457480
> > O 4.912101606 4.706170111 1.961608437
> > Zn 11.350677296 0.942877307 2.587623469
> > Zn 9.730208277 1.877595198 -0.008679001
> > O 11.346288794 0.940343479 4.567619628
> > O 9.734445683 1.884599237 1.969356581
> > Zn 9.737027438 3.751534229 2.589752431
> > Zn 8.110740783 4.682596265 -0.008679958
> > O 9.727629734 3.746107269 4.568438335
> > O 8.118922302 4.682766741 1.969356623
> > Zn 14.592623960 0.944953053 2.586090663
> > Zn 12.971638106 1.878741059 -0.010985473
> > O 14.589443328 0.942728378 4.566278395
> > O 12.970121638 1.877866757 1.968913398
> > Zn 12.973448523 3.749451088 2.586091429
> > Zn 11.352139023 4.684020343 -0.010802695
> > O 12.969930915 3.747808847 4.566278858
> > O 11.353441949 4.684772815 1.968590418
> > Zn 17.834934824 0.946271192 2.584034399
> > Zn 16.214332774 1.880744971 -0.013035566
> > O 17.832377030 0.944795355 4.564250443
> > O 16.212365203 1.879749035 1.967052798
> > Zn 16.215414127 3.751537995 2.584077603
> > Zn 14.594720825 4.685999156 -0.013035675
> > O 16.212771258 3.750012080 4.564268756
> > O 14.592873512 4.684793870 1.967052991
> > Zn 21.077189549 0.947934931 2.582080386
> > Zn 19.457023324 1.882787051 -0.015119906
> > O 21.075025580 0.946763774 4.562175872
> > O 19.454756186 1.881479502 1.965029655
> > Zn 19.457502917 3.753319668 2.582081156
> > Zn 17.837404880 4.687997485 -0.015093749
> > O 19.455405527 3.752030915 4.562176382
> > O 17.835084514 4.686657862 1.965004919
> > Zn 24.317539135 0.948715331 2.580192385
> > Zn 22.699544770 1.884507541 -0.017095152
> > O 24.317254213 0.948550495 4.559888347
> > O 22.696355527 1.882427413 1.962689308
> > Zn 22.696414368 3.753053312 2.580573148
> > Zn 21.079772245 4.690040067 -0.017095329
> > O 22.696505254 3.753106740 4.559898944
> > O 21.076376280 4.688319995 1.962689887
> >
> >
> > __
> >
> >
> > --
> > *Benaicha Ismail *
> > Ph.D student. Calculation and Modeling of Physical Properties of Solid
> > Materials at (LPMC-UIT. FS. Kénitra)
> > Email-1-:benaicha.ismail at uit.ac.ma <mailto:benaicha.ismail at uit.ac.ma>
> > *Email-2-*:ismail.benaicha at gmail.com <mailto:ismail.benaicha at gmail.com>
> > *GSM *: +212 610 935 059
> > *Adresse *: Rue 201 N°3572 Hay Errabii Kenitra
> > <https://www.facebook.com/profile.php?id=100011444409108>
> > <https://www.linkedin.com/in/ismail-benaicha-367782105/> .
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> > users mailing list users at lists.quantum-espresso.org
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> >
>
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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--
Hongyi Zhao <hongyi.zhao at gmail.com>
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