Dear Anik, I suspect your input is ibrav= 4,celldm(1)=10 ,celldm(3)=5.7, instead of what you want for lattice is 8.73 and c/a ratio is 0.576. in my view celldm(1)=10 au and celldm(3) is c/a i.e 5.7 which is very large as you wanted 0.576. so see the input file and try to see the structure of the input.
On Tue, Nov 12, 2013 at 4:31 PM, Anik Shrivastava < anikshrivastava05 at gmail.com> wrote: > Hii > I am trying scf calculation for single boron atom and trying to fix > lattice constant as boron standard lattice constant for tetragonal(or > rhombohedral) lattice is 8.73 and c/a ratio is 0.576,but when i check > E-V curve it shows straight line or similar pattern, can anyone tell > wats wrong with my inputs > these are > > &control > > calculation='scf' > > pseudo_dir = '/home/metal/Desktop/espresso-5.0.2/pseudo/', > > outdir='/home/metal/tmp/' > > prefix='b' > > / > > &system > > ibrav= 4,celldm(1)=10 ,celldm(3)=5.7, nat= 1, ntyp= 1, > > ecutwfc =35.0,ecutrho=420, occupations='smearing', > smearing='gaussian', degauss=0.02 > > / > > &electrons > > diagonalization='cg' > > conv_thr = 1.0e-8 > > mixing_beta = 0.7 > > > / > > ATOMIC_SPECIES > > B 10.81 B.pz-n-rrkjus_psl.0.1.UPF > > ATOMIC_POSITIONS > > B 0.00 0.00 0.00 > > K_POINTS(automatic) > > 4 4 1 0 0 0 > > > > > Anik shrivastava > Senior Research Fellow > Naval Materials Research Lab,DRDO > Mumbai-400085 > India > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey GLA University Mathura (U.P) INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131112/905c0deb/attachment.html
