[Pw_forum] Zr supercell with ibrav=0

[Marzari Nicola]

Btw, why use a supercell?

Sent from a tiny keyboard... Contact info:
http://theossrv1.epfl.ch/Main/Contact

On 2 Feb 2018, at 10:07, Paolo Giannozzi <p.giannozzi at gmail.com<mailto:p.giannozzi at gmail.com>> wrote:

Lines with "/" should be used to close namelists, not cards. Remove the two at the end of cards ATOMIC_ POSITIONS and CELL_PARAMETERS

P.

On Fri, Feb 2, 2018 at 8:34 AM, Krishnendu Mukherjee <krishnendu.mukherjee789 at gmail.com<mailto:krishnendu.mukherjee789 at gmail.com>> wrote:

Dear experts,

 I am interested in calculation of elastic constants of Zr using a supercell of 2*2*2. I have used ibrav=0. I used the following input:


cat > thermo_control << EOF
 &INPUT_THERMO
  what='mur_lc_elastic_constants',
  frozen_ions=.FALSE.
 /
EOF

cat > zr.elastic.in<http://zr.elastic.in> << EOF
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='zr',
    tstress = .true.,
   tprnfor = .true.,
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav= 0,
    nat= 16,
    ntyp= 1,
    ecutwfc=50.0,
   ecutrho = 430,
   occupations='smearing',
   smearing='marzari-vanderbilt',
   degauss=0.02
   starting_magnetization(1) = 0.7,
 /
 &electrons
    conv_thr =  1.0d-12
  /
ATOMIC_SPECIES
 Zr  91.22  Zr.pz-spn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (angstrom)
Zr 0.000000 1.870038 1.289000
Zr 3.239000 3.740075 9.023001
Zr 1.619500 4.675094 1.289000
Zr 1.619500 0.935019 9.023001
Zr -1.619500 4.675094 1.289000
Zr 4.858500 0.935019 9.023001
Zr 3.239000 3.740075 3.867000
Zr 1.619500 0.935019 3.867000
Zr 4.858500 0.935019 3.867000
Zr 0.000000 1.870038 6.445000
Zr 1.619500 4.675094 6.445000
Zr -1.619500 4.675094 6.445000
Zr 3.239000 1.870038 1.289000
Zr 0.000000 3.740075 9.023001
Zr 0.000000 3.740075 3.867000
Zr 3.239000 1.870038 6.445000
/
CELL_PARAMETERS (ANGSTROM)
6.4780001640 0.0000000000 0.0000000000
-3.2390000820 5.6101127078 0.0000000000
0.0000000000 0.0000000000 10.3120002747
/
K_POINTS AUTOMATIC
5 5 3 0 0 0
EOF

Can you kindly let me know why I am getting the following error:

from card_atomic_positions : error #         2
     two occurrences

I will be grateful if you can help me in solving the problem.

Thanks,
Regards,
krish
--
Dr. Krishnendu Mukherjee,

Principal Scientist,
CSIR-NML,
Jamshedpur.

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org>
http://pwscf.org/mailman/listinfo/pw_forum



--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org>
http://pwscf.org/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180202/f371e264/attachment.html>