Hi Nicholas, thanks for your reply, but to my understaning, the 0.625eV fermi energy is wrong, it should be between -5~-4eV, I don't know why the code give such a fermi energy.....
On 1/10/08, Nicholas E. Singh-Miller <nedward at mit.edu> wrote: > > Dear Zhu Xi, > > I have not run your input file, but assuming that it is correct and this > 0.625eV is what you read directly from the output, this Fermi energy > should also be correct. If you are interested in the work function of > the (3,3)CNT you will have to obtain the difference between a vacuum > potential and the Fermi energy. In short the potential in the vacuum != 0 > due to the use of periodic boundary conditions. If you use pp.x to > obtain the potential remember that is is output in Rydbergs. This is all > discussed other times on the forum. > > best of luck, > > Nicholas > > On Thu, 10 Jan 2008, Zhu Xi wrote: > > > Dear users, > > > > I run a scf calculation of (3,3)CNT, but the fermi energy is 0.652eV, > can > > anyone give some suggestion? thanks > > > > > ==================================================================================== > > > > &control > > calculation='scf', > > PSEUDO_DIR='./', > > prefix='33', > > forc_conv_thr=1.0D-4, > > / > > &SYSTEM > > ibrav = 0, > > celldm(1)= 18.8972612499, > > nat = 12, > > ntyp = 1, > > ecutwfc = 40.0 , > > nosym = .true. , > > nbnd = 48 , > > occupations= 'smearing',degauss = 0.001 > > > > / > > &electrons > > conv_thr = 1.D-6, > > mixing_beta = 0.5D0, > > / > > CELL_PARAMETERS > > 1.0 0.000000000 0.000000000 > > 0.000000000 1.0 0.000000000 > > 0.000000000 0.000000000 0.245951 > > ATOMIC_SPECIES > > C 12.00000 C.pz-vbc.UPF > > ATOMIC_POSITIONS (crystal) > > C 0.625289967 0.669611155 0.250000000 > > C 0.487077242 0.709466388 0.250000000 > > C 0.291384631 0.523168925 0.250000000 > > C 0.374710033 0.330388845 0.750000000 > > C 0.512922758 0.290533612 0.750000000 > > C 0.708615369 0.476831075 0.750000000 > > C 0.416429985 0.692001578 0.750000000 > > C 0.675464001 0.616817067 0.750000000 > > C 0.312292454 0.592869751 0.750000000 > > C 0.583570015 0.307998422 0.250000000 > > C 0.324535999 0.383182933 0.250000000 > > C 0.687707546 0.407130249 0.250000000 > > K_POINTS automatic > > 1 1 11 0 0 0 > > > > ================================================== > > > > ***************************************** > Nicholas E. Singh-Miller > Ph.D. Candidate > Prof. Marzari Group (quasiamore.mit.edu) > Materials Science and Engineering > Massachusetts Institute of Technology > 13-4066 > (617)324-0372 > ***************************************** > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- X -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080110/d206c17d/attachment.htm
