[QE-users] why scf calculation give : Error in routine cell_base_init (1): lattice parameter not specified
Nicola Marzari
nicola.marzari at epfl.ch
Sun Jul 19 18:24:56 CEST 2020
I think the syntax is not correct - you can only specify (in curly
parentheses} alat/bohr/angstrom for cell paramters, but then you need to
specify (if you choose {alat}) the actual value of A 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/> .
>
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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
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