*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} 9.83804859 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* *but espresso give error. please help me to insert correct input for variable relax calculation. * *ehsan targholi * *graduate student of chemistry department of iust * -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131110/935bd2f5/attachment.html