[Pw_forum] Pw_forum Digest, Vol 26, Issue 73
sreekar guddeti
colonel.sreekar at gmail.com
Fri Aug 28 05:09:29 CEST 2009
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:
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> 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
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> ------------------------------
>
> 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
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> ------------------------------
>
> 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
>
>
>
>
>
>
>
>
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> End of Pw_forum Digest, Vol 26, Issue 73
> ****************************************
>
--
Sreekar Guddeti
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