Thanks Duy. I changed it to 25 but it still gives error. On Jun 27, 2012, at 6:27 PM, Duy Le <ttduyle at gmail.com> wrote:
> You should check out how many bands you have in your calculations. It looks > like to me that you don't have that many bands. > 6 C + 1 Li -> 25 electrons???? > ---------------------------------------------------- > Duy Le > Postdoctoral Associate > Department of Physics > University of Central Florida. > Website: http://www.physics.ucf.edu/~dle > > > On Wed, Jun 27, 2012 at 6:19 PM, Gulcin Kucukdalyan <gkucukdalyan at > gmail.com> wrote: > 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 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > 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/20120628/96f485d7/attachment.htm
