[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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