Below is my input and output file: INpiut:
# self-consistent calculation cat > gli.scf.in << EOF &control calculation = 'scf' restart_mode='from_scratch', prefix='gli', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 4, celldm(1) =8.0777, celldm(3)=0.83305, nat= 7, ntyp= 2, ecutwfc =60.0, ecutrho = 500.0 occupations='smearing', smearing='methfessel-paxton', degauss=0.02 / &electrons mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-7 / ATOMIC_SPECIES C 12.0107 C.pz-rrkjus.UPF Li 6.9142 Li.pz-n-vbc.UPF ATOMIC_POSITIONS C -0.000169177 -0.000292351 0.000000000 C 0.333413183 -0.000292351 0.000000000 C 0.500204479 0.288597992 0.000000000 C 0.333413183 0.577488334 0.000000000 C -0.000169177 0.577488334 0.000000000 C -0.166960373 0.288597992 0.000000000 Li 0.166621953 0.288597992 0.416524683 K_POINTS AUTOMATIC 5 5 6 0 0 0 EOF $ECHO " running the scf calculation for Gr-Li...\c" $PW_COMMAND < gli.scf.in > gli.scf.out check_failure $? $ECHO " done" # post-processing for charge density cat > gli.pp.in << EOF &inputpp prefix = 'gli' outdir = '$TMP_DIR/' filplot = 'gli.pp' plot_num= 7 kpoint = 36 kband = 32 spin_component = 0 / &plot nfile = 1 filepp(1) = 'gli.pp' weight(1) = 1.0 iflag = 3 output_format = 5 fileout = 'gli.xsf' / Output: Plotting k_point = 36 band = 32 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from local_dos : error # 1 wrong band specified %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from local_dos : error # 1 wrong band specified %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from local_dos : error # 1 wrong band specified %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... from local_dos : error # 1 wrong band specified %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from local_dos : error # 1 wrong band specified %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from local_dos : error # 1 wrong band specified %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Thank you On Wed, Jun 27, 2012 at 5:31 PM, Lorenzo Paulatto < lorenzo.paulatto at impmc.upmc.fr> wrote: > On Wed, Jun 27, 2012 at 11:03 PM, Gulcin Tetiker <gkucukdalyan at > gmail.com>wrote: > >> Thanks for the response. I used those numbers also but the code gave >> error. I guess they symbolize different things. For example, if we only >> wanna calculate the charge density in gamma point kpoint should be 1. Also, >> for kband someone use "band near fermi level". I was just wondering where >> can i get all these information >> > > I do not understand what you mean by "band near fermi level". > > kband is an interger positive number, it must be smaller or equal to the > number of bands. > > If you are getting some erro, please report which error you get, maybe it > has nothing to do with the value of kband. A good idea is to alway provide > a copy of your input and out when you have a problem. > > bests > > > -- > Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120627/7a04a267/attachment-0001.htm