[Wien] case.energy file after parallel run

[Choudhary,Kamal]

Hi

I am a beginner in WIEN2k. After running  parallel WIEN2k, I  tried to use 
case.energy file for optics run i.e. x lapw2 -fermi -c, but it fails with 
error. When I checked the case.energy file it was empty. The data was written 
on subnode files such as case.energy_1, case.energy_2 etc.  Catenating them 
won't be a good idea. But, I think all these data should be reduced to the 
headnode file i.e. case.energy. I used the following submission script. Could 
anyone please tell me how to solve this problem.
#! /bin/bash
#PBS -N Work
#PBS -o wien2k.out
#PBS -e wien2k.err
#PBS -j oe
#PBS -m abe
#PBS -l walltime=100:20:00
#PBS -l nodes=4:ppn=8
#PBS -l pmem=7gb
#PBS -q submit

module load intel openmpi wien2k

cd $PBS_O_WORKDIR


#--- writing .machine file -
rm .machines*
echo '#' > .machines
echo "granularity:1" > .machines
echo "extrafine:1" >> .machines
#nodes=$(cat $PBS_NODEFILE)
#for node in $nodes; do
#  echo 1:$node >> .machines
#done

awk '{print "1:"$1":1"}' $PBS_NODEFILE >> .machines

run_lapw -p

Best Regards
Kamal Choudhary
University of Florida

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[Wien] Optical Properties

[Choudhary,Kamal]

Hi

I am trying to reproduce the optical properties of ytrium alumunium garnet as 
published in Xu, Y.N., Chen, Y., et al., Phys. Rev. B 65, 235105 (2002) with 
WIEN2k. After doing a gamma point calculation for 160 atoms, I got nice density 
of states, but my optical properties doesn't seem to be good. I used the 
following input files:
1) case.inop
1 1 number of k-points, first k-point
-5.0 2.0 energy window for matrix elements
1 number of cases (see choices)
1 Re 
OFF write unsymmetrized matrix elements to file?

2) case.injoint
 1  1504 1504  : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
   0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV: output units  eV / ryd  / cm-1
 6: SWITCH
 2: NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)


3)case.inkram
 0.1Gamma: broadening of interband spectrum
  0.0energy shift (scissors operator)
  0  add intraband contributions? yes/no: 1/0
 0.0   plasma frequencies  (from joint, opt 6)
  0.20   Gammas for Drude terms

But, in the outputjoin files and epsilon files I am getting Re(eps) 1 and 
Im(eps) zero, which shouldn't be:
==
 Plasma frequencies:

   w_p_xx[eV]

   0.
#  Energy  [eV]   Im(eps)xx  Re(eps)xx

 0.013606   0.00E+00   0.10E+01
 0.027211   0.00E+00   0.10E+01
 0.040817   0.00E+00   0.10E+01
 0.054423   0.00E+00   0.10E+01
 0.068028   0.00E+00   0.10E+01
 0.081634   0.00E+00   0.10E+01
 0.095240   0.00E+00   0.10E+01
 0.108846   0.00E+00   0.10E+01
 0.122451   0.00E+00   0.10E+01
 0.136057   0.00E+00   0.10E+01
 0.149663   0.00E+00   0.10E+01


I tried  both swith 4 and 6 in injoint files leading to same result.
Could anyone please tell me where am I doing mistake?

Best Regards
Kamal Choudhary
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[Wien] Optical Properties

[Choudhary,Kamal]

Thanks Dr. Blaha for the suggestions . I ll try with more k-points

From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Sent: Friday, March 08, 2013 1:41 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Optical Properties

a) Do  ot change the defaults in the inop and injoint files for k-points and 
band indices.
They are by default ok, and it is only used for special analysis.

b) You cannot get optic with just 1 k-point. joint uses the tetrahedron method 
and in this case
all vertices have identical energies, so you only get a series of 
delta-functions, but they will
not fall on your energy-grid and thus you get only zeros.

Even for a large cell you need an extended k-mesh for optics (non-scf)

Am 08.03.2013 05:31, schrieb Choudhary,Kamal:
> Hi
>
> I am trying to reproduce the optical properties of ytrium alumunium garnet as 
> published in Xu, Y.N., Chen, Y., et al., Phys. Rev. B 65, 235105 (2002) with 
> WIEN2k. After
> doing a gamma point calculation for 160 atoms, I got nice density of states, 
> but my optical properties doesn't seem to be good. I used the following input 
> files:
> 1) case.inop
> 1 1 number of k-points, first k-point
> -5.0 2.0 energy window for matrix elements
> 1 number of cases (see choices)
> 1 Re 
> OFF write unsymmetrized matrix elements to file?
>
> 2) case.injoint
>   1  1504 1504  : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
> 0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
> eV: output units  eV / ryd  / cm-1
>   6: SWITCH
>   2: NUMBER OF COLUMNS
> 0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
> ONLY)
>
>
> 3)case.inkram
>   0.1Gamma: broadening of interband spectrum
>0.0energy shift (scissors operator)
>0  add intraband contributions? yes/no: 1/0
>   0.0   plasma frequencies  (from joint, opt 6)
>0.20   Gammas for Drude terms
>
> But, in the outputjoin files and epsilon files I am getting Re(eps) 1 and 
> Im(eps) zero, which shouldn't be:
> ==
>   Plasma frequencies:
>
> w_p_xx[eV]
>
> 0.
> #  Energy  [eV]   Im(eps)xx  Re(eps)xx
>
>   0.013606   0.00E+00   0.10E+01
>   0.027211   0.00E+00   0.10E+01
>   0.040817   0.00E+00   0.10E+01
>   0.054423   0.00E+00   0.10E+01
>   0.068028   0.00E+00   0.10E+01
>   0.081634   0.00E+00   0.10E+01
>   0.095240   0.00E+00   0.10E+01
>   0.108846   0.00E+00   0.10E+01
>   0.122451   0.00E+00   0.10E+01
>   0.136057   0.00E+00   0.10E+01
>   0.149663   0.00E+00   0.10E+01
> 
>
> I tried  both swith 4 and 6 in injoint files leading to same result.
> Could anyone please tell me where am I doing mistake?
>
> Best Regards
> Kamal Choudhary
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-
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Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] Small question about XSPEC

[Choudhary,Kamal]

Hi

I don't have a background knowledge in XAS and how to interpret its data from 
WIEN2k. Could anyone please suggest me a book/paper in this context?

Best Regards
Kamal Choudhary

From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at] on behalf of prasenjit roy [prasenjit1...@gmail.com]
Sent: Friday, March 08, 2013 9:18 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Small question about XSPEC

Dear Prof Blaha and WIEN2k users,

   I have a small question regarding XAS using XSPEC. Using 
standard inputs I have been able to obtain ground state K-edge and L-edge XAS. 
At the next step I wanted to incorporate core-holes in my calculation. So for 
that I created supercell (2x2x1). The first atom (Fe) in my structure has core 
electrons as specified in case.inc:
-
 5 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2   ( N,KAPPA,OCCUP)
2,-1,2   ( N,KAPPA,OCCUP)
2, 1,2   ( N,KAPPA,OCCUP)
2,-2,4   ( N,KAPPA,OCCUP)
3,-1,2   ( N,KAPPA,OCCUP)
-

If I want to obtain K-edge of 1st atom, I just need to remove 1 electron from 
1s level of the 1st atom. But my question is how can I modify case.inc for 
obtaining L23 edge of the 1st atom? I mean, from which line should I remove the 
electron (the 4th or the 5th line of case.inc) from 2p1/2 or 2p3/2?

Thank you very much in advance for your kind help.

With regards,
Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805
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[Wien] Nonlinear optics using WIEN2k

[Choudhary,Kamal]

Hi

Is there any tool available to calculate nonlinear optical properties using 
WIEN2k?

Best Regards
Kamal Choudhary
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[Wien] Nonlinear optics using WIEN2k

[Choudhary,Kamal]

Thanks

From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at] on behalf of Gavin Abo [gs...@crimson.ua.edu]
Sent: Thursday, March 14, 2013 4:50 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Nonlinear optics using WIEN2k

There is an EXCITiNG at WIEN2k package, I think you have to contact Dr. C. 
Ambrosch-Draxl to get it:

http://amadm.unileoben.ac.at/codes_wien2k.html

There also seems to be a NLO package, but you would have to contact Dr. B. 
Olejnik:

http://www.wien2k.at/events/ws2003/downloads/ws2003_olejnik.pdf

On 3/11/2013 1:22 PM, Choudhary,Kamal wrote:
Hi

Is there any tool available to calculate nonlinear optical properties using 
WIEN2k?

Best Regards
Kamal Choudhary

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Re: [Wien] Emission characteristics

[Choudhary,Kamal]

Thanks for the response Dr. Blaha. Could you please refer any paper/book where 
implementation/physics for Fluorescence using DFT is discussed?

From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Sent: Thursday, April 25, 2013 1:32 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Emission characteristics

X-ray emission:   xspec

Fluorescence probably not so easily.

Am 25.04.2013 07:27, schrieb Choudhary,Kamal:
> Hi  Everyone
>
> Similar to calculation of frequency dielectric function and absorption 
> coefficient, is there any way to calculate emission properties of a material 
> using WIEN2k?
>
> Best Regards
> Kamal Choudhary
> University of Florida
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
-
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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