[QE-users] why scf calculation give : Error in routine cell_base_init (1): lattice parameter not specified

Sun Jul 19 18:10:26 CEST 2020

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
*Email-2-* :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/> .
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200719/527680d3/attachment.html>