[Pw_forum] Zr supercell with ibrav=0

[Paolo Giannozzi]

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> 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 << 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
> 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
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