actually u ve generated the correct band structure... just change the reference values in your xxxx.plotband.in( which acts as input file for ./plotband.x)
2nd line has 2 numbers which specify range of energies in ur plot 5th line is Fermi energy(can be inferred from bands.dat file) to mark as dashed line in plot 6th line has 2 values 1st value sets y axis numbering step.. 2nd value is set as reference zero level(generally the Fermi level itself) PS: other users correct me if m wrong sreekar guddeti IIT BOMBAY physics undergrad India On Fri, Aug 28, 2009 at 1:14 AM, <pw_forum-request at pwscf.org> wrote: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. algaas scf calculation (sreekar guddeti) > 2. Re: algaas scf calculation (sreekar guddeti) > 3. GaAs Band structure (nand) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 27 Aug 2009 18:10:31 +0530 > From: sreekar guddeti <colonel.sreekar at gmail.com> > Subject: [Pw_forum] algaas scf calculation > To: pw_forum at pwscf.org > Message-ID: > <c864e4460908270540y45767a46l6b6c37b568c9616a at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > sir, > i would like to make a self consistent calculation of algaas using espresso > 4.0.5 and my input file for calculation is > > gaalas.scf.in > ################## > > GaAlAs > &control > calculation = 'scf' > restart_mode='from_scratch', > prefix='gaalas', > pseudo_dir = '/home/fubar/Desktop/programming/espresso-4.0.5/pseudo', > outdir='/home/fubar/tmp' > tprnfor = .true., tstress=.true. > / > &system > ibrav= 2, celldm(1)=10.68, nat= 16, ntyp= 3, > ecutwfc = 18.0, ecutrho = 50.0, > > / > &electrons > mixing_beta = 0.3 > conv_thr = 1.0d-4 > > / > ATOMIC_SPECIES > Ga 1. Ga.pz-bhs.UPF > As 74.92 As.gon.UPF > Al 1. Al.pbe-rrkj.UPF > ATOMIC_POSITIONS > Ga 0.25 0.25 0.00 > Ga 0.25 0.00 0.25 > Ga 0.00 0.25 0.25 > Ga 0.5 0.25 0.25 > Ga 0.25 0.25 0.5 > Ga 0.25 0.5 0.25 > Ga 0.50 0.50 0.50 > As 0.125 0.125 0.125 > As 0.375 0.375 0.00 > As 0.375 0.00 0.375 > As 0.00 0.375 0.375 > As 0.625 0.375 0.375 > As 0.375 0.375 0.625 > As 0.375 0.625 0.375 > As 0.625 0.625 0.625 > Al 0.00 0.00 0.00 > > K_POINTS {automatic} > 2 2 2 0 0 0 > > ################# > > on terminal $./pw.x < gaalas.scf.in > gaalas.scf.out > > the output file is > > gaalas.scf.out > ################# > Program PWSCF v.4.0.5 starts ... > Today is 27Aug2009 at 18: 5:35 > > For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW > > Current dimensions of program pwscf are: > Max number of different atomic species (ntypx) = 10 > Max number of k-points (npk) = 40000 > Max angular momentum in pseudopotentials (lmaxx) = 3 > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from readpp : error # 3 > inconsistent DFT read > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > ################# > > i m not able to figure out the problem. i would be grateful for any help > thanks in advance > > yours sincerely > sreekar guddeti > IIT BOMBAY > physics undergrad > India > -- > Sreekar Guddeti > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090827/c90022c0/attachment-0001.htm > > ------------------------------ > > Message: 2 > Date: Thu, 27 Aug 2009 18:23:00 +0530 > From: sreekar guddeti <colonel.sreekar at gmail.com> > Subject: Re: [Pw_forum] algaas scf calculation > To: pw_forum at pwscf.org > Message-ID: > <c864e4460908270553w2846e503p48d675f1f7e70967 at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > hello, > sorry for posting something which has already been discussed in the forum. > i > figured out and it is something to do with matching the nature of > pseudopotentials of all the entities involved. > > > > On Thu, Aug 27, 2009 at 6:10 PM, sreekar guddeti > <colonel.sreekar at gmail.com>wrote: > > > > > sir, > > i would like to make a self consistent calculation of algaas using > > espresso 4.0.5 and my input file for calculation is > > > > gaalas.scf.in > > ################## > > > > GaAlAs > > &control > > calculation = 'scf' > > restart_mode='from_scratch', > > prefix='gaalas', > > pseudo_dir = '/home/fubar/Desktop/programming/espresso-4.0.5/pseudo', > > outdir='/home/fubar/tmp' > > tprnfor = .true., tstress=.true. > > / > > &system > > ibrav= 2, celldm(1)=10.68, nat= 16, ntyp= 3, > > ecutwfc = 18.0, ecutrho = 50.0, > > > > / > > &electrons > > mixing_beta = 0.3 > > conv_thr = 1.0d-4 > > > > / > > ATOMIC_SPECIES > > Ga 1. Ga.pz-bhs.UPF > > As 74.92 As.gon.UPF > > Al 1. Al.pbe-rrkj.UPF > > ATOMIC_POSITIONS > > Ga 0.25 0.25 0.00 > > Ga 0.25 0.00 0.25 > > Ga 0.00 0.25 0.25 > > Ga 0.5 0.25 0.25 > > Ga 0.25 0.25 0.5 > > Ga 0.25 0.5 0.25 > > Ga 0.50 0.50 0.50 > > As 0.125 0.125 0.125 > > As 0.375 0.375 0.00 > > As 0.375 0.00 0.375 > > As 0.00 0.375 0.375 > > As 0.625 0.375 0.375 > > As 0.375 0.375 0.625 > > As 0.375 0.625 0.375 > > As 0.625 0.625 0.625 > > Al 0.00 0.00 0.00 > > > > K_POINTS {automatic} > > 2 2 2 0 0 0 > > > > ################# > > > > on terminal $./pw.x < gaalas.scf.in > gaalas.scf.out > > > > the output file is > > > > gaalas.scf.out > > ################# > > Program PWSCF v.4.0.5 starts ... > > Today is 27Aug2009 at 18: 5:35 > > > > For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or > PAW > > > > Current dimensions of program pwscf are: > > Max number of different atomic species (ntypx) = 10 > > Max number of k-points (npk) = 40000 > > Max angular momentum in pseudopotentials (lmaxx) = 3 > > > > > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > from readpp : error # 3 > > inconsistent DFT read > > > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > stopping ... > > > > ################# > > > > i m not able to figure out the problem. i would be grateful for any help > > thanks in advance > > > > yours sincerely > > sreekar guddeti > > IIT BOMBAY > > physics undergrad > > India > > -- > > Sreekar Guddeti > > > > > > > -- > Sreekar Guddeti > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090827/a322d0f4/attachment-0001.htm > > ------------------------------ > > Message: 3 > Date: Thu, 27 Aug 2009 12:37:16 -0700 (PDT) > From: nand <rana_nand at yahoo.com> > Subject: [Pw_forum] GaAs Band structure > To: pw_forum at pwscf.org > Message-ID: <382517.35584.qm at web112601.mail.gq1.yahoo.com> > Content-Type: text/plain; charset="iso-8859-1" > > > > Sir, > I am a research scholar at the Ranchi university, India. It will be a > great help if you can help me with the band structure calculation for > GaAs using Quantum Espresso. > > I do not get the correct band structure? even with the input file you? > mentioned below. I am attaching the band structure pdf file which I > produced using? input file given below. As you can see that the fermi level > is > wrongly located and the band gap is badly? underestimated. Please tell > me about the possible fault(s) possible in my calculation. > > Thanking you in advance. > Nand Rana, > (Research Scholar) > Ranchi, India.? > ----------------------------------- > input file for the scf calculation: > > &control > calculation='scf', > outdir='./tmp', > prefix='gaas', > pseudo_dir='/espresso-4.0.4/pseudo' > / > > &system > ibrav=2, > celldm(1)=10.6827, > nbnd=8, > nat=2, > ntyp=2, > ecutwfc=40.0d0, > occupations='fixed', > nspin=1 > / > > &electrons > conv_thr=1d-6, > mixing_beta=0.7, > diagonalization='david' > / > > ATOMIC_SPECIES > Ga 69.723 Ga.pz-bhs.UPF > As 74.92160 As.pz-bhs.UPF > > ATOMIC_POSITIONS alat > Ga 0.0 0.0 0.0 > As 0.25 0.25 0.25 > > K_POINTS automatic > 10 10 10 0 0 0 > > > > > > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090827/4066d8f5/attachment.htm > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: GaAs.pdf > Type: application/pdf > Size: 14069 bytes > Desc: not available > Url : > http://www.democritos.it/pipermail/pw_forum/attachments/20090827/4066d8f5/attachment.pdf > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 26, Issue 73 > **************************************** > -- Sreekar Guddeti -------------- next part -------------- An HTML attachment was scrubbed... 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