Dear Gulcin, Please run three scf in three different out directory like as, 1) graphene+Li 2)graphene 3)Li
Then run three post processing by pp.x 1) graphene+Li 2)graphene 3)Li Then, run a final post processing by pp.x The final input looking like one pasted below, &inputpp / &plot nfile=3 filepp(1)='all.charge' filepp(2)='Li.charge' filepp(3)='graphene.charge' weight(1)=1 weight(2)=-1 weight(3)=-1 iflag=3 output_format=5 fileout='chden.xsf' / Finally, plot chden.xsf file. I hope it will help you. Kaloni KAUST, KSA Message: 6 Date: Fri, 6 Jul 2012 12:42:23 -0400 From: Gulcin Kucukdalyan <[email protected]> Subject: [Pw_forum] Charge Density of the Graphene-Lithium System To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: <CAOwUK0BbefkXzwtcfP106gFa3mEBQqOUtcW9MKjGNMRkJJZH9Q at mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1" Hi All, I am trying to calculate the charge density of the graphene -lithium system by showing the negative and positive regions on it. When i uploaded the below input file to Xcrysden i cannnot see either the negative and positive regions nor the charge flow on 3D Xccrysden figure. How should i modify my file to do so? Thansk in advance, Gulcin # 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 = 1 kband = 14 spin_component = 0 / &plot nfile = 1 filepp(1) = 'gli.pp' weight(1) = 1.0 iflag = 3 output_format = 5 fileout = 'gli.xsf' / -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120706/7dd767b2/attachment-0001.htm
