[Pw_forum] vc-relax calculation

[Sanjeev Gupta]

can you post the error?

bests
sanjeev


On Sun, Nov 10, 2013 at 11:43 AM, ehsan targholi <targholi at gmail.com> wrote:

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> *hi*
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> *dear all, thanks  for reply to my earlier question. i want to optimize
> graphene , but i have problem in vc-relax calculation. my input is :
> &control  calculation = 'vc-relax' ,  restart_mode='from_scratch'
> prefix='gs32'  wf_collect =.true  pseudo_dir =
> '/home/ehsan/espresso/upf_files/',   outdir
> ='/home/ehsan/espresso/tmp/'/&system  ibrav=0  nat=32  ntyp=1  nbnd=128
> ecutwfc=45  ecutrho=450/&electrons  mixing_beta=0.7  conv_thr = 1.0e-12
> /&IONS/CELL_PARAMETERS {angstrom} 9.83804859    0.00000000
> 0.00000000 4.91902429    8.52000000    0.00000000 0.00000000
> 0.00000000   12.00000000ATOMIC_SPECIESC 12.011 C.pw91-van_ak.UPF
> ATOMIC_POSITIONS {angstrom} C                  3.07439018    1.77499927
> 0.00160788 C                  0.61487804    0.35499985
> 0.00032158 C                  5.53390233    1.77499927
> 0.00160788 C                  7.99341448    1.77499927    0.00160788
>  C                 10.45292662    1.77499927
> 0.00160788 C                  3.07439018    0.35499985
> 0.00032158 C                  5.53390233    0.35499985
> 0.00032158 C                  7.99341448    0.35499985    0.00032158
>  C                  4.30414626    3.90499840
> 0.00353734 C                  5.53390233    6.03499752
> 0.00546680 C                  6.76365840    8.16499665
> 0.00739626 C                  1.84463411    2.48499898    0.00225103
>  C                  3.07439018    4.61499811
> 0.00418049 C                  4.30414626    6.74499723
> 0.00610995 C                  6.76365840    3.90499840
> 0.00353734 C                  7.99341448    6.03499752    0.00546680
>  C                  9.22317055    8.16499665
> 0.00739626 C                  9.22317055    3.90499840
> 0.00353734 C                 10.45292662    6.03499752
> 0.00546680 C                 11.68268270    8.16499665    0.00739626
>  C                 11.68268270    3.90499840
> 0.00353734 C                 12.91243877    6.03499752
> 0.00546680 C                 14.14219484    8.16499665
> 0.00739626 C                  4.30414626    2.48499898    0.00225103
>  C                  5.53390233    4.61499811
> 0.00418049 C                  6.76365840    6.74499723
> 0.00610995 C                  6.76365840    2.48499898
> 0.00225103 C                  7.99341448    4.61499811    0.00418049
>  C                  9.22317055    6.74499723
> 0.00610995 C                  9.22317055    2.48499898
> 0.00225103 C                 10.45292662    4.61499811
> 0.00418049 C                 11.68268270    6.74499723    0.00610995
> K_POINTS {automatic}16 16 1 0 0 0*
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> *but espresso give error. please help me to insert correct input for
> variable relax calculation. *
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> *ehsan targholi *
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> *graduate student of chemistry department of iust *
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-- 
With Best Regards,

------------------------------------
Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA
------------------------------------
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