Is the Fermi energy around -7.5 eV?
On Thu, May 22, 2014 at 2:30 PM, Pooja Dhorge <dhorgepooja at gmail.com> wrote: > Dear PWSCF users, > > I got stuck in calculating the correct band structure of > graphene (single layer). Below I am giving my input files. I'm also > inserting the image of band structure that I have got from the below given > inputs. > ? > > > *1) cc.scf.in <http://cc.scf.in> * > &control > calculation='scf' > restart_mode='from_scratch', > prefix= 'cc' > pseudo_dir = '/home/pooja/workspace/src/qe/espresso-5.0.2/pseudo/', > outdir='./out' > / > &SYSTEM > ibrav = 4, > celldm(1) = 4.608737, > celldm(3) = 4.536666, > nat = 2, > ntyp = 1, > ecutwfc = 30.D0 , > / > &electrons > conv_thr = 1.0d-8 > mixing_beta = 0.7 > / > ATOMIC_SPECIES > C 12.00000 C.pbe-mt_fhi.UPF > ATOMIC_POSITIONS crystal > C 0.000000000 0.000000000 0.000000000 1 1 1 > C 0.333330000 -0.333330000 0.000000000 1 1 1 > K_POINTS automatic > 22 22 1 0 0 0 > > > *2) cc.band.in <http://cc.band.in>* > > &control > calculation='bands' > prefix= 'cc' > pseudo_dir = '/home/pooja/workspace/src/qe/espresso-5.0.2/pseudo/', > outdir='./out' > / > &SYSTEM > ibrav = 4, > celldm(1) = 4.608737, > celldm(3) = 4.536666, > nat = 2, > ntyp = 1, > ecutwfc = 30.D0 , > nbnd = 12, > / > &ELECTRONS > / > ATOMIC_SPECIES > C 12.00000 C.pbe-mt_fhi.UPF > ATOMIC_POSITIONS crystal > C 0.000000000 0.000000000 0.000000000 1 1 1 > C 0.333333333 -0.333333333 0.000000000 1 1 1 > K_POINTS tpiba_b > 4 > 0.000 0.909 0.0 50 > 0.000 0.000 0.0 50 > 0.787 0.000 0.0 50 > 0.787 0.454 0.0 50 > > > *3) cc.bands.in <http://cc.bands.in>* > > &bands > prefix = 'cc' > outdir = 'out' > filband = 'ccbands.dat' > lsym=.true., > / > > *4) cc.plotband.in <http://cc.plotband.in>* > > ccbands.dat > -6.0 10 > ccbands.xmgr > ccbands.ps > 6.255 > 1.0 6.255 > > > > I'm unable to find out where it's going wrong, please reply me with > possible outcome or my mistake. > > Thanks in advance. > > -Regards, > Pooja Dhorge. > CSIR-National Chemical Laboratory. > India. > ? > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ____________________________________ Hui Wang School of physics, Henan University of Science and Technology, Henan, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140522/e2caceb4/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: graphene_ccbands.jpg Type: image/jpeg Size: 77029 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140522/e2caceb4/attachment.jpg
