[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
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
>
> --
> ----------------------------------------------------------------------
> 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)
> users mailing list users at lists.quantum-espresso.org
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-- 
Hongyi Zhao <hongyi.zhao at gmail.com>


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