[Pw_forum] Hybrid MPI/OpenMPI
y of Birmingham, UK > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 > International Centre for Theoretical Physics, Trieste. Italy. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131110/1ff1d72f/attachment.html
[Pw_forum] vc-relax calculation
*hi*
*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} 9.838048590.
0. 4.919024298.52000. 0.
0. 12.ATOMIC_SPECIESC 12.011 C.pw91-van_ak.UPF
ATOMIC_POSITIONS {angstrom} C 3.074390181.77499927
0.00160788 C 0.614878040.35499985
0.00032158 C 5.533902331.77499927
0.00160788 C 7.993414481.774999270.00160788
C 10.452926621.77499927
0.00160788 C 3.074390180.35499985
0.00032158 C 5.533902330.35499985
0.00032158 C 7.993414480.354999850.00032158
C 4.304146263.90499840
0.00353734 C 5.533902336.03499752
0.00546680 C 6.763658408.16499665
0.00739626 C 1.844634112.484998980.00225103
C 3.074390184.61499811
0.00418049 C 4.304146266.74499723
0.00610995 C 6.763658403.90499840
0.00353734 C 7.993414486.034997520.00546680
C 9.223170558.16499665
0.00739626 C 9.223170553.90499840
0.00353734 C 10.452926626.03499752
0.00546680 C 11.682682708.164996650.00739626
C 11.682682703.90499840
0.00353734 C 12.912438776.03499752
0.00546680 C 14.142194848.16499665
0.00739626 C 4.304146262.484998980.00225103
C 5.533902334.61499811
0.00418049 C 6.763658406.74499723
0.00610995 C 6.763658402.48499898
0.00225103 C 7.993414484.614998110.00418049
C 9.223170556.74499723
0.00610995 C 9.223170552.48499898
0.00225103 C 10.452926624.61499811
0.00418049 C 11.682682706.744997230.00610995
K_POINTS {automatic}16 16 1 0 0 0*
*but espresso give error. please help me to insert correct input for
variable relax calculation. *
*ehsan targholi *
*graduate student of chemistry department of iust *
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[Pw_forum] vc-relax calculation
can you post the error?
bests
sanjeev
On Sun, Nov 10, 2013 at 11:43 AM, ehsan targholi wrote:
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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} 9.838048590.
> 0. 4.919024298.52000. 0.
> 0. 12.ATOMIC_SPECIESC 12.011 C.pw91-van_ak.UPF
> ATOMIC_POSITIONS {angstrom} C 3.074390181.77499927
> 0.00160788 C 0.614878040.35499985
> 0.00032158 C 5.533902331.77499927
> 0.00160788 C 7.993414481.774999270.00160788
> C 10.452926621.77499927
> 0.00160788 C 3.074390180.35499985
> 0.00032158 C 5.533902330.35499985
> 0.00032158 C 7.993414480.354999850.00032158
> C 4.304146263.90499840
> 0.00353734 C 5.533902336.03499752
> 0.00546680 C 6.763658408.16499665
> 0.00739626 C 1.844634112.484998980.00225103
> C 3.074390184.61499811
> 0.00418049 C 4.304146266.74499723
> 0.00610995 C 6.763658403.90499840
> 0.00353734 C 7.993414486.034997520.00546680
> C 9.223170558.16499665
> 0.00739626 C 9.223170553.90499840
> 0.00353734 C 10.452926626.03499752
> 0.00546680 C 11.682682708.164996650.00739626
> C 11.682682703.90499840
> 0.00353734 C 12.912438776.03499752
> 0.00546680 C 14.142194848.16499665
> 0.00739626 C 4.304146262.484998980.00225103
> C 5.533902334.61499811
> 0.00418049 C 6.763658406.74499723
> 0.00610995 C 6.763658402.48499898
> 0.00225103 C 7.993414484.614998110.00418049
> C 9.223170556.74499723
> 0.00610995 C 9.223170552.48499898
> 0.00225103 C 10.452926624.61499811
> 0.00418049 C 11.682682706.744997230.00610995
> K_POINTS {automatic}16 16 1 0 0 0*
>
>
> *but espresso give error. please help me to insert correct input for
> variable relax calculation. *
>
> *ehsan targholi *
>
> *graduate student of chemistry department of iust *
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
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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