actually u ve generated the correct band structure... just change the reference values in your <a href="http://xxxx.plotband.in">xxxx.plotband.in</a>( which acts as input file for ./plotband.x)<br><br>2nd line has 2 numbers which specify range of energies in ur plot<br>
5th line is Fermi energy(can be inferred from bands.dat file) to mark as dashed line in plot<br>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)<br>
<br><br>PS: other users correct me if m wrong<br><br>sreekar guddeti<br>IIT BOMBAY<br>physics undergrad<br>India<br><br><div class="gmail_quote">On Fri, Aug 28, 2009 at 1:14 AM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br>
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Today's Topics:<br>
<br>
1. algaas scf calculation (sreekar guddeti)<br>
2. Re: algaas scf calculation (sreekar guddeti)<br>
3. GaAs Band structure (nand)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Thu, 27 Aug 2009 18:10:31 +0530<br>
From: sreekar guddeti <<a href="mailto:colonel.sreekar@gmail.com">colonel.sreekar@gmail.com</a>><br>
Subject: [Pw_forum] algaas scf calculation<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:c864e4460908270540y45767a46l6b6c37b568c9616a@mail.gmail.com">c864e4460908270540y45767a46l6b6c37b568c9616a@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
sir,<br>
i would like to make a self consistent calculation of algaas using espresso<br>
4.0.5 and my input file for calculation is<br>
<br>
<a href="http://gaalas.scf.in" target="_blank">gaalas.scf.in</a><br>
##################<br>
<br>
GaAlAs<br>
&control<br>
calculation = 'scf'<br>
restart_mode='from_scratch',<br>
prefix='gaalas',<br>
pseudo_dir = '/home/fubar/Desktop/programming/espresso-4.0.5/pseudo',<br>
outdir='/home/fubar/tmp'<br>
tprnfor = .true., tstress=.true.<br>
/<br>
&system<br>
ibrav= 2, celldm(1)=10.68, nat= 16, ntyp= 3,<br>
ecutwfc = 18.0, ecutrho = 50.0,<br>
<br>
/<br>
&electrons<br>
mixing_beta = 0.3<br>
conv_thr = 1.0d-4<br>
<br>
/<br>
ATOMIC_SPECIES<br>
Ga 1. Ga.pz-bhs.UPF<br>
As 74.92 As.gon.UPF<br>
Al 1. Al.pbe-rrkj.UPF<br>
ATOMIC_POSITIONS<br>
Ga 0.25 0.25 0.00<br>
Ga 0.25 0.00 0.25<br>
Ga 0.00 0.25 0.25<br>
Ga 0.5 0.25 0.25<br>
Ga 0.25 0.25 0.5<br>
Ga 0.25 0.5 0.25<br>
Ga 0.50 0.50 0.50<br>
As 0.125 0.125 0.125<br>
As 0.375 0.375 0.00<br>
As 0.375 0.00 0.375<br>
As 0.00 0.375 0.375<br>
As 0.625 0.375 0.375<br>
As 0.375 0.375 0.625<br>
As 0.375 0.625 0.375<br>
As 0.625 0.625 0.625<br>
Al 0.00 0.00 0.00<br>
<br>
K_POINTS {automatic}<br>
2 2 2 0 0 0<br>
<br>
#################<br>
<br>
on terminal $./pw.x < <a href="http://gaalas.scf.in" target="_blank">gaalas.scf.in</a> > gaalas.scf.out<br>
<br>
the output file is<br>
<br>
gaalas.scf.out<br>
#################<br>
Program PWSCF v.4.0.5 starts ...<br>
Today is 27Aug2009 at 18: 5:35<br>
<br>
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW<br>
<br>
Current dimensions of program pwscf are:<br>
Max number of different atomic species (ntypx) = 10<br>
Max number of k-points (npk) = 40000<br>
Max angular momentum in pseudopotentials (lmaxx) = 3<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from readpp : error # 3<br>
inconsistent DFT read<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
#################<br>
<br>
i m not able to figure out the problem. i would be grateful for any help<br>
thanks in advance<br>
<br>
yours sincerely<br>
sreekar guddeti<br>
IIT BOMBAY<br>
physics undergrad<br>
India<br>
--<br>
Sreekar Guddeti<br>
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<br>
Message: 2<br>
Date: Thu, 27 Aug 2009 18:23:00 +0530<br>
From: sreekar guddeti <<a href="mailto:colonel.sreekar@gmail.com">colonel.sreekar@gmail.com</a>><br>
Subject: Re: [Pw_forum] algaas scf calculation<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:c864e4460908270553w2846e503p48d675f1f7e70967@mail.gmail.com">c864e4460908270553w2846e503p48d675f1f7e70967@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
hello,<br>
sorry for posting something which has already been discussed in the forum. i<br>
figured out and it is something to do with matching the nature of<br>
pseudopotentials of all the entities involved.<br>
<br>
<br>
<br>
On Thu, Aug 27, 2009 at 6:10 PM, sreekar guddeti<br>
<<a href="mailto:colonel.sreekar@gmail.com">colonel.sreekar@gmail.com</a>>wrote:<br>
<br>
><br>
> sir,<br>
> i would like to make a self consistent calculation of algaas using<br>
> espresso 4.0.5 and my input file for calculation is<br>
><br>
> <a href="http://gaalas.scf.in" target="_blank">gaalas.scf.in</a><br>
> ##################<br>
><br>
> GaAlAs<br>
> &control<br>
> calculation = 'scf'<br>
> restart_mode='from_scratch',<br>
> prefix='gaalas',<br>
> pseudo_dir = '/home/fubar/Desktop/programming/espresso-4.0.5/pseudo',<br>
> outdir='/home/fubar/tmp'<br>
> tprnfor = .true., tstress=.true.<br>
> /<br>
> &system<br>
> ibrav= 2, celldm(1)=10.68, nat= 16, ntyp= 3,<br>
> ecutwfc = 18.0, ecutrho = 50.0,<br>
><br>
> /<br>
> &electrons<br>
> mixing_beta = 0.3<br>
> conv_thr = 1.0d-4<br>
><br>
> /<br>
> ATOMIC_SPECIES<br>
> Ga 1. Ga.pz-bhs.UPF<br>
> As 74.92 As.gon.UPF<br>
> Al 1. Al.pbe-rrkj.UPF<br>
> ATOMIC_POSITIONS<br>
> Ga 0.25 0.25 0.00<br>
> Ga 0.25 0.00 0.25<br>
> Ga 0.00 0.25 0.25<br>
> Ga 0.5 0.25 0.25<br>
> Ga 0.25 0.25 0.5<br>
> Ga 0.25 0.5 0.25<br>
> Ga 0.50 0.50 0.50<br>
> As 0.125 0.125 0.125<br>
> As 0.375 0.375 0.00<br>
> As 0.375 0.00 0.375<br>
> As 0.00 0.375 0.375<br>
> As 0.625 0.375 0.375<br>
> As 0.375 0.375 0.625<br>
> As 0.375 0.625 0.375<br>
> As 0.625 0.625 0.625<br>
> Al 0.00 0.00 0.00<br>
><br>
> K_POINTS {automatic}<br>
> 2 2 2 0 0 0<br>
><br>
> #################<br>
><br>
> on terminal $./pw.x < <a href="http://gaalas.scf.in" target="_blank">gaalas.scf.in</a> > gaalas.scf.out<br>
><br>
> the output file is<br>
><br>
> gaalas.scf.out<br>
> #################<br>
> Program PWSCF v.4.0.5 starts ...<br>
> Today is 27Aug2009 at 18: 5:35<br>
><br>
> For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW<br>
><br>
> Current dimensions of program pwscf are:<br>
> Max number of different atomic species (ntypx) = 10<br>
> Max number of k-points (npk) = 40000<br>
> Max angular momentum in pseudopotentials (lmaxx) = 3<br>
><br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> from readpp : error # 3<br>
> inconsistent DFT read<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br>
> stopping ...<br>
><br>
> #################<br>
><br>
> i m not able to figure out the problem. i would be grateful for any help<br>
> thanks in advance<br>
><br>
> yours sincerely<br>
> sreekar guddeti<br>
> IIT BOMBAY<br>
> physics undergrad<br>
> India<br>
> --<br>
> Sreekar Guddeti<br>
><br>
><br>
<br>
<br>
--<br>
Sreekar Guddeti<br>
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<br>
Message: 3<br>
Date: Thu, 27 Aug 2009 12:37:16 -0700 (PDT)<br>
From: nand <<a href="mailto:rana_nand@yahoo.com">rana_nand@yahoo.com</a>><br>
Subject: [Pw_forum] GaAs Band structure<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:382517.35584.qm@web112601.mail.gq1.yahoo.com">382517.35584.qm@web112601.mail.gq1.yahoo.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
<br>
<br>
Sir,<br>
I am a research scholar at the Ranchi university, India. It will be a<br>
great help if you can help me with the band structure calculation for<br>
GaAs using Quantum Espresso.<br>
<br>
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<br>
produced using? input file given below. As you can see that the fermi level is<br>
wrongly located and the band gap is badly? underestimated. Please tell<br>
me about the possible fault(s) possible in my calculation.<br>
<br>
Thanking you in advance.<br>
Nand Rana,<br>
(Research Scholar)<br>
Ranchi, India.?<br>
-----------------------------------<br>
input file for the scf calculation:<br>
<br>
&control<br>
calculation='scf',<br>
outdir='./tmp',<br>
prefix='gaas',<br>
pseudo_dir='/espresso-4.0.4/pseudo'<br>
/<br>
<br>
&system<br>
ibrav=2,<br>
celldm(1)=10.6827,<br>
nbnd=8,<br>
nat=2,<br>
ntyp=2,<br>
ecutwfc=40.0d0,<br>
occupations='fixed',<br>
nspin=1<br>
/<br>
<br>
&electrons<br>
conv_thr=1d-6,<br>
mixing_beta=0.7,<br>
diagonalization='david'<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Ga 69.723 Ga.pz-bhs.UPF<br>
As 74.92160 As.pz-bhs.UPF<br>
<br>
ATOMIC_POSITIONS alat<br>
Ga 0.0 0.0 0.0<br>
As 0.25 0.25 0.25<br>
<br>
K_POINTS automatic<br>
10 10 10 0 0 0<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
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End of Pw_forum Digest, Vol 26, Issue 73<br>
****************************************<br>
</blockquote></div><br><br clear="all"><br>-- <br>Sreekar Guddeti<br><br>