Re: [Pw_forum] Zr supercell with ibrav=0

2018-02-02 Thread Marzari Nicola 

Btw, why use a supercell?

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On 2 Feb 2018, at 10:07, Paolo Giannozzi 
> 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 
> 
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
 _THERMO
  what='mur_lc_elastic_constants',
  frozen_ions=.FALSE.
 /
EOF

cat > zr.elastic.in << EOF
 
calculation = 'scf'
restart_mode='from_scratch',
prefix='zr',
tstress = .true.,
   tprnfor = .true.,
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
 /
 
ibrav= 0,
nat= 16,
ntyp= 1,
ecutwfc=50.0,
   ecutrho = 430,
   occupations='smearing',
   smearing='marzari-vanderbilt',
   degauss=0.02
   starting_magnetization(1) = 0.7,
 /
 
conv_thr =  1.0d-12
  /
ATOMIC_SPECIES
 Zr  91.22  Zr.pz-spn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (angstrom)
Zr 0.00 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 0.00 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 0.00 3.740075 9.023001
Zr 0.00 3.740075 3.867000
Zr 3.239000 1.870038 6.445000
/
CELL_PARAMETERS (ANGSTROM)
6.4780001640 0.00 0.00
-3.239820 5.6101127078 0.00
0.00 0.00 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.

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--
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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Re: [Pw_forum] Zr supercell with ibrav=0

2018-02-02 Thread 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.mukherjee...@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
>  _THERMO
>   what='mur_lc_elastic_constants',
>   frozen_ions=.FALSE.
>  /
> EOF
>
> cat > zr.elastic.in << EOF
>  
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='zr',
> tstress = .true.,
>tprnfor = .true.,
> pseudo_dir = '$PSEUDO_DIR/',
> outdir='$TMP_DIR/'
>  /
>  
> ibrav= 0,
> nat= 16,
> ntyp= 1,
> ecutwfc=50.0,
>ecutrho = 430,
>occupations='smearing',
>smearing='marzari-vanderbilt',
>degauss=0.02
>starting_magnetization(1) = 0.7,
>  /
>  
> conv_thr =  1.0d-12
>   /
> ATOMIC_SPECIES
>  Zr  91.22  Zr.pz-spn-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS (angstrom)
> Zr 0.00 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 0.00 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 0.00 3.740075 9.023001
> Zr 0.00 3.740075 3.867000
> Zr 3.239000 1.870038 6.445000
> /
> CELL_PARAMETERS (ANGSTROM)
> 6.4780001640 0.00 0.00
> -3.239820 5.6101127078 0.00
> 0.00 0.00 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.
>
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>



-- 
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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[Pw_forum] Zr supercell with ibrav=0

2018-02-02 Thread Krishnendu Mukherjee 
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
 _THERMO
  what='mur_lc_elastic_constants',
  frozen_ions=.FALSE.
 /
EOF

cat > zr.elastic.in << EOF
 
calculation = 'scf'
restart_mode='from_scratch',
prefix='zr',
tstress = .true.,
   tprnfor = .true.,
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
 /
 
ibrav= 0,
nat= 16,
ntyp= 1,
ecutwfc=50.0,
   ecutrho = 430,
   occupations='smearing',
   smearing='marzari-vanderbilt',
   degauss=0.02
   starting_magnetization(1) = 0.7,
 /
 
conv_thr =  1.0d-12
  /
ATOMIC_SPECIES
 Zr  91.22  Zr.pz-spn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (angstrom)
Zr 0.00 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 0.00 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 0.00 3.740075 9.023001
Zr 0.00 3.740075 3.867000
Zr 3.239000 1.870038 6.445000
/
CELL_PARAMETERS (ANGSTROM)
6.4780001640 0.00 0.00
-3.239820 5.6101127078 0.00
0.00 0.00 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.
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