Dear Prof Daryl ! Can you please attach your VASP file also so that I can have a closer look at your VASP file. In fact I did the calculation with your input file and after optimizing the structure I was getting the energy difference of 0.69 ev/atom. I just wanted to see the structures.
On Wed, Oct 6, 2010 at 4:09 AM, Daryl Chrzan <dcchrzan at berkeley.edu> wrote: > Input files were stripped on the previous message. Here they are as part > of the message: > > Diamond Cubic: > > &control > calculation='scf' > restart_mode='from_scratch', > prefix='silicon', > tstress= .true. > tprnfor= .true. > pseudo_dir='/Users/darylchrzan/ResearchProjects/PSEUDOS/', > > outdir='/Users/darylchrzan/Desktop/MSE215Fall2010/Assignments/One/BetaSn/tmp/' > / > &system > ibrav=0, > celldm(1)=7.29052, > nat=2, > ntyp=1, > ecutwfc=29.3991, > ecutrho=352.789, > nbnd=8, > smearing = 'gaussian', > degauss = 0.02, > / > &electrons > diagonalization='cg' > mixing_mode='plain' > mixing_beta=0.7, > conv_thr=3.0d-7, > / > ATOMIC_SPECIES > Si 28.086 Si.pw91-n-van.UPF > ATOMIC_POSITIONS crystal > Si -0.125 0.125 -0.250 0 0 0 > Si 0.125 -0.125 0.250 0 0 0 > K_POINTS automatic > 12 12 12 0 0 0 > CELL_PARAMETERS > -0.5 0.5 0.707107 > 0.5 -0.5 0.707107 > 0.5 0.5 -0.707107 > > > Beta-Sn: > > &control > calculation='scf' > restart_mode='from_scratch', > prefix='silicon', > tstress= .true. > tprnfor= .true. > pseudo_dir='/Users/darylchrzan/ResearchProjects/PSEUDOS/', > > outdir='/Users/darylchrzan/Desktop/MSE215Fall2010/Assignments/One/BetaSn/tmp/' > / > &system > ibrav=0, > celldm(1)=9.13116, > nat=2, > ntyp=1, > ecutwfc=29.3991, > ecutrho=352.789, > nbnd=8, > smearing = 'gaussian', > degauss = 0.02, > / > &electrons > diagonalization='cg' > mixing_mode='plain' > mixing_beta=0.7, > conv_thr=3.0d-7, > / > ATOMIC_SPECIES > Si 28.086 Si.pw91-n-van.UPF > ATOMIC_POSITIONS crystal > Si -0.125 0.125 -0.250 0 0 0 > Si 0.125 -0.125 0.250 0 0 0 > K_POINTS automatic > 12 12 12 0 0 0 > CELL_PARAMETERS > -0.5 0.5 0.2735 > 0.5 -0.5 0.2735 > 0.5 0.5 -0.2735 > > > > Daryl C. Chrzan > Professor, Materials Science and Engineering > University of California > Berkeley, CA 94720 > > and > > Materials Sciences Division > Lawrence Berkeley National Laboratory > Berkeley, CA 94720 > > ph./fax: 510 643 1624 > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Regards, MOHNISH, ----------------------------------------------------------------- Mohnish Pandey Y6927262,5th Year dual degree student, Department of Chemical Engineering, IIT KANPUR, UP, INDIA ----------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101007/b758d7c3/attachment.htm