Dear Ehsan, As Sanjeev pointed out, it is a good to attach your error message when asking for help.
After running your example, I get the following error message: ..................................................................................................... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_namelists (1): reading namelist cell %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... ..................................................................................................... Which raises due to the fact that you are performing a cell relax calculation, but you have not included the &CELL section (an empty one is OK too). You can skip it for a normal "relax" or "scf" calculation, but not for "vc-relax". So modify your input as: ..................................................................................................... ... &IONS / &CELL / CELL_PARAMETERS {angstrom} 9.83804859 0.00000000 0.00000000 4.91902429 8.52000000 0.00000000 0.00000000 0.00000000 12.00000000 ... ..................................................................................................... Let me add you a couple of suggestions for your input. - Your conv_thr is way too big. 1.D-6 should be enough for a relaxation, and if you want higher accuracy for the electronic properties, just run an scf on the last structure with 1.D-8. - When you run a cell relaxation, you should use about 3 times the recommended ecutwfc and ecutrho, so yours is way too small in any case. - The pseudo potential file in the QE website you are using does not provide any suggestions for minimum ecutwfc and ecutrho, so I just used a simple script to check it: -10.7675 ++-----+------+-------+------+------+------+-------+------+-----++ + + './energies.ecutwfc.C.pw91-van_ak.UPF' u 1:2 ****** + **** | -10.768 ++ ** ++ | * | -10.7685 ++ ** ++ | * | | ** | -10.769 ++ * ++ | * | | | -10.7695 ++ **** ++ | *** | | * | -10.77 ++ ************** ++ | ******* | -10.7705 ++ ******** ++ | ******* | + + + + + + + + ******** -10.771 ++-----+------+-------+------+------+------+-------+------+-----++ 30 40 50 60 70 80 90 100 110 120 (It does not look very clear, but you can run this script by yourself and check it in better quality, it only takes a few minutes to run. http://www.larrucea.eu/checking-optimum-cutoff-qe/) So, you should use an ecutwfc of around 110 Ry for your normal calculations and about 330 Ry for the cell relaxations. Best regards Julen On Mon, Nov 11, 2013 at 2:18 AM, Sanjeev Gupta <physics.skgupta at gmail.com>wrote: > can you post the error? > > bests > sanjeev > > > On Sun, Nov 10, 2013 at 11:43 AM, ehsan targholi <targholi at gmail.com>wrote: > >> >> *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 * >> >> >> _______________________________________________ >> 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 > ------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -- Dr. Julen Larrucea Postdoctoral researcher, BCCMS, HMI Group, University of Bremen Phone: +49 421 218 64582 Fax: +49 421 218 64599 http://www.larrucea.eu -------------- next part -------------- An HTML attachment was scrubbed... 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