[Wien] optical problem

[Jailton Almeida]

+01  0.746278E+01
   3.632720  0.779987E+01  0.901851E+01  0.622846E+01  0.756557E+01
   3.659930  0.772990E+01  0.927160E+01  0.627383E+01  0.771066E+01
   3.687140  0.758936E+01  0.955143E+01  0.625801E+01  0.788224E+01
   3.714360  0.736268E+01  0.982873E+01  0.617118E+01  0.805946E+01
   3.741570  0.705393E+01  0.100621E+02  0.601165E+01  0.821063E+01
   3.768780  0.669456E+01  0.102205E+02  0.579803E+01  0.830148E+01
   3.795990  0.632421E+01  0.103016E+02  0.556923E+01  0.831345E+01
   3.823200  0.596724E+01  0.103236E+02  0.536718E+01  0.825616E+01
   3.850410  0.562770E+01  0.103068E+02  0.521520E+01  0.816007E+01
   3.877620  0.529722E+01  0.102594E+02  0.511282E+01  0.805541E+01
   3.904840  0.496895E+01  0.101736E+02  0.504769E+01  0.795977E+01 
  

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[Wien] Wien2TRIQS error

[Peter Blaha]

-qdmft NP ->including DMFT from Aichhorn/Georges/Biermann running on NP proc

-qdmft need a number of processors !

Am 19.11.2012 13:53, schrieb mostefa djermouni:
> Dear Dr. Aichhorn,
>
> I have tried the Wien2TRIQS code, but I have got this error message after 
> command "run -qdmft":
>
> shift: No more words.
>
> Note: I have wien2k 12.1 and no parallel execution
>
> Thanks in advence
> ---
> Mostefa DJERMOUNI
> Modeling and Simulation in Materials Science Laboratory
> University of Sidi Bel-Abbes
> 22000 Sidi Bel-Abbes, Algeria
> Tel: +213 795 626 105
> ---
>
>
> ___
> 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
-

[Wien] DOS + SO

[Ali ALLAM]

Dear Wien2k users
I am PhD student
I work on wien2k 
I want to calculate the DOS of my material
First, i do an SCF calculation on a small mesh of k-pointsThen, i do an SCF+SO 
(Spin-Orbit) calculation on the same mesh
For, the DOS, i generate a big k-point meshthen i run:x lapw1 -px lapwso -px 
lapw2 -qtl -so -p
But, the calculation for 'x lapw2 -qtl -so -p' is so long,
My question is if my calculation for the DOS+SO is true, or i must directly 
call the 'x lapw2 -qtl -so -p' after the 'x lapw1 -p' , without calling the 'x 
lapwso -p' ?
Thanks for your help
With my best regards
Ali ALLAMAix Marseille universityPhD - Physics of materialsMarseille 13013 - 
FRANCE  
 
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[Wien] case.outputjoint format

[AJAY SINGH VERMA]

0.55360011E-05
> >0.0 0.77312444E-24 0.61992142E-24
> >0.01361 0.E+00 0.E+00
> >0.02721 0.E+00 0.E+00
> >0.04082 0.E+00 0.E+00
> >0.05442 0.E+00 0.E+00
> >0.06803 0.E+00 0.E+00
> >0.08163 0.E+00 0.E+00
> >0.09524 0.E+00 0.E+00
> >0.10885 0.E+00 0.E+00
> >0.12245 0.E+00 0.E+00
> >0.13606 0.E+00 0.E+00
> >
> >
> > Plasma frequencies:
> >
> > w_p_xx  w_p_zz[eV]
> >
> > 0.  0.
> > #  Energy  [eV]   Im(eps)xx  Im(eps)zz  Re(eps)xx
> > Re(eps)zz
> >
> >   0.013606   0.690264E-20   0.553480E-20   0.10E+01   0.10E+01
> >   0.027211   0.327286E-20   0.262431E-20   0.10E+01   0.10E+01
> >   0.040817   0.200880E-20   0.161073E-20   0.10E+01   0.10E+01
> >   0.054423   0.135598E-20   0.108728E-20   0.10E+01   0.10E+01
> >   0.068028   0.961235E-21   0.770756E-21   0.10E+01   0.10E+01
> >
> >S T R U C T U R A L   I N F O R M A T I O N
> >
> > --
> >
> >
> > SUBSTANCE= zncdte2
> >
> > LATTICE  = B
> > LATTICE PARAMETERS ARE   =   12.1879820  12.1879820  24.0590770  
> > 90.00  90.00  90.00
> > NUMBER OF ATOMS IN UNITCELL  =   3
> > MODE OF CALCULATION IS   = RELA
> >
> >LOWER AND UPPER BAND-INDEX  :1  190 LAST OCCUPIED BAND-INDEX  :  189
> >EMIN, DE, EMAX  :   0.0   0.00100   1.0
> >
> >
> >CPU - TIME needed:  0.0
> >
> >
> >
> > Lifetime broadening:
> >
> >gamma_xxgamma_zz[eV]
> >
> > 0.1000  0.1000
> >
> > Energy  [eV] charge_xx  charge_zz
> >
> >   -0.13606 0.62905205E-01 0.52518932E-01
> >   -0.12245 0.45681621E-01 0.37997277E-01
> >   -0.10885 0.31937885E-01 0.26447681E-01
> >   -0.09524 0.21279808E-01 0.17527552E-01
> >   -0.08163 0.13313199E-01 0.10894297E-01
> >   -0.06803 0.76438683E-02 0.62053243E-02
> >   -0.05442 0.38776254E-02 0.31180416E-02
> >   -0.04082 0.16202801E-02 0.12898570E-02
> >   -0.02721 0.47764245E-03 0.37817827E-03
> >   -0.01361 0.59704202E-04 0.47270491E-04
> >0.0-0.75521918E-24-0.59794086E-24
> >0.01361 0.E+00 0.E+00
> >0.02721 0.E+00 0.E+00
> >0.04082 0.E+00 0.E+00
> >0.05442 0.E+00 0.E+00
> >0.06803 0.E+00 0.E+00
> >0.08163 0.E+00 0.E+00
> >0.09524 0.E+00 0.E+00
> >0.10885 0.E+00 0.E+00
> >0.12245 0.E+00 0.E+00
> >0.13606 0.E+00 0.E+00
> >
> >
> > Plasma frequencies:
> >
> > w_p_xx  w_p_zz[eV]
> >
> >NaN NaN
> > #  Energy  [eV]   Im(eps)xx  Im(eps)zz  Re(eps)xx
> > Re(eps)zz
> >
> >   0.013606  -0.283782E-20  -0.224683E-20   0.10E+01   0.10E+01
> >   0.027211  -0.134555E-20  -0.106533E-20   0.10E+01   0.10E+01
> >   0.040817  -0.825860E-21  -0.653871E-21   0.10E+01   0.10E+01
> >   0.054423  -0.557474E-21  -0.441377E-21   0.10E+01   0.10E+01
> >   0.068028  -0.395184E-21  -0.312885E-21   0.10E+01   0.10E+01
> >   0.081634  -0.289079E-21  -0.228877E-21   0.10E+01   0.10E+01
> >
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> 
> -- 
> 
>P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.atWWW: 
> http://info.tuwien.ac.at/theochem/
> --
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  
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[Wien] case.outputjoint format

[AJAY SINGH VERMA]

   0.10E+01
 0.027211  -0.134555E-20  -0.106533E-20   0.10E+01   0.10E+01
 0.040817  -0.825860E-21  -0.653871E-21   0.10E+01   0.10E+01
 0.054423  -0.557474E-21  -0.441377E-21   0.10E+01   0.10E+01
 0.068028  -0.395184E-21  -0.312885E-21   0.10E+01   0.10E+01
 0.081634  -0.289079E-21  -0.228877E-21   0.10E+01   0.10E+01   
  

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[Wien] case.outputjoint format

[AJAY SINGH VERMA]

   0.10E+01   0.10E+01
 0.081634  -0.289079E-21  -0.228877E-21   0.10E+01   0.10E+01   
  
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[Wien] case.outputjoint format

[AJAY SINGH VERMA]

kw how to find plasma frequency from that as it contain dielectric 
> > constant vs energy only
> >
> > 
> > ---
> > Date: Thu, 8 Nov 2012 23:45:48 -0700
> > From: gsabo at crimson.ua.edu <mailto:gsabo at crimson.ua.edu>
> > To: wien at zeus.theochem.tuwien.ac.at <mailto:wien at 
> > zeus.theochem.tuwien.ac.at>
> > Subject: Re: [Wien] case.outputjoint format
> >
> > I think you mean case.injoint.  See section 8.17.3 of the UG 
> > (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). The calculated 
> > plasma frequencies will be in
> > case.outputjoint.
> >
> > On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote:
> >
> > Dear users,
> > can anybody tell me what is the format of case.outputjoint
> > I want to calculate plasma frequency...
> > thanks
> > ajay
> >
> >
> >
> > ___ Wien mailing list Wien 
> > at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at  <mailto:Wien at 
> > zeus.theochem.tuwien.ac.at>
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
> >
> > ___ Wien mailing list Wien at 
> > zeus.theochem.tuwien.ac.at 
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
> > ___
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> 
> -- 
> 
>P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.atWWW: 
> http://info.tuwien.ac.at/theochem/
> --
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  
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[Wien] Wien2TRIQS error

[mostefa djermouni]

Dear Dr. Aichhorn,

I have tried the Wien2TRIQS code, but I have got this error message after 
command "run -qdmft":

shift: No more words.


Note: I have wien2k 12.1 and no parallel execution

Thanks in advence?
?
---
Mostefa DJERMOUNI
Modeling and Simulation in Materials Science Laboratory
University of Sidi Bel-Abbes
22000 Sidi Bel-Abbes, Algeria
Tel: +213 795 626 105
---
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[Wien] case.outputjoint format

[Peter Blaha]

Do you have a metal ??

The plasma frequency which can be obtained from joint (option 6) needs the 
intraband transitions
and they are present only in a metal !

Am 19.11.2012 11:58, schrieb AJAY SINGH VERMA:
> sir further i tried it for 2 more compounds zncdte2 and cubs2 , with only 
> setting 6 th mode and left other things untouched, but still i am not getting 
> plasma frequency
> --
>   S T R U C T U R A L   I N F O R M A T I O N
>
> --
>
>
> SUBSTANCE= cubs2
>
> LATTICE  = B
> LATTICE PARAMETERS ARE   =9.3473450   9.3473450  17.2152230  
> 90.00  90.00  90.00
> NUMBER OF ATOMS IN UNITCELL  =   3
> MODE OF CALCULATION IS   = RELA
>
>LOWER AND UPPER BAND-INDEX  :1   88 LAST OCCUPIED BAND-INDEX  :   87
>EMIN, DE, EMAX  :   0.0   0.00100   1.0
>
>
>CPU - TIME needed:  0.0
>
>
>
> Lifetime broadening:
>
>gamma_xxgamma_zz[eV]
>
> 0.1000  0.1000
>
> Energy  [eV] charge_xx  charge_zz
>
>   -0.13606 0.69041205E-02 0.55359939E-02
>   -0.12245 0.50331039E-02 0.40357396E-02
>   -0.10885 0.35349098E-02 0.28344290E-02
>   -0.09524 0.23681135E-02 0.18988460E-02
>   -0.08163 0.14912902E-02 0.11957748E-02
>   -0.06803 0.86301519E-03 0.69199934E-03
>   -0.05442 0.44186381E-03 0.35430369E-03
>   -0.04082 0.18641132E-03 0.14947189E-03
>   -0.02721 0.55232996E-04 0.44287977E-04
>   -0.01361 0.69041295E-05 0.55360011E-05
>0.0 0.77312444E-24 0.61992142E-24
>0.01361 0.E+00 0.E+00
>0.02721 0.E+00 0.E+00
>0.04082 0.E+00 0.E+00
>0.05442 0.E+00 0.E+00
>0.06803 0.E+00 0.E+00
>0.08163 0.E+00 0.E+00
>0.09524 0.E+00 0.E+00
>0.10885 0.E+00 0.E+00
>0.12245 0.E+00 0.E+00
>0.13606 0.E+00 0.E+00
>
>
> Plasma frequencies:
>
> w_p_xx  w_p_zz[eV]
>
> 0.  0.
> #  Energy  [eV]   Im(eps)xx  Im(eps)zz  Re(eps)xx
> Re(eps)zz
>
>   0.013606   0.690264E-20   0.553480E-20   0.10E+01   0.10E+01
>   0.027211   0.327286E-20   0.262431E-20   0.10E+01   0.10E+01
>   0.040817   0.200880E-20   0.161073E-20   0.10E+01   0.10E+01
>   0.054423   0.135598E-20   0.108728E-20   0.10E+01   0.10E+01
>   0.068028   0.961235E-21   0.770756E-21   0.10E+01   0.10E+01
>
>S T R U C T U R A L   I N F O R M A T I O N
>
> --
>
>
> SUBSTANCE= zncdte2
>
> LATTICE  = B
> LATTICE PARAMETERS ARE   =   12.1879820  12.1879820  24.0590770  
> 90.00  90.00  90.00
> NUMBER OF ATOMS IN UNITCELL  =   3
> MODE OF CALCULATION IS   = RELA
>
>LOWER AND UPPER BAND-INDEX  :1  190 LAST OCCUPIED BAND-INDEX  :  189
>EMIN, DE, EMAX  :   0.0   0.00100   1.0
>
>
>CPU - TIME needed:  0.0
>
>
>
> Lifetime broadening:
>
>gamma_xxgamma_zz[eV]
>
> 0.1000  0.1000
>
> Energy  [eV] charge_xx  charge_zz
>
>   -0.13606 0.62905205E-01 0.52518932E-01
>   -0.12245 0.45681621E-01 0.37997277E-01
>   -0.10885 0.31937885E-01 0.26447681E-01
>   -0.09524 0.21279808E-01 0.17527552E-01
>   -0.08163 0.13313199E-01 0.10894297E-01
>   -0.06803 0.76438683E-02 0.62053243E-02
>   -0.05442 0.38776254E-02 0.31180416E-02
>   -0.04082 0.16202801E-02 0.12898570E-02
>   -0.02721 0.47764245E-03 0.37817827E-03
>   -0.01361 0.59704202E-04 0.47270491E-04
>0.0-0.75521918E-24-0.59794086E-24
>0.01361 0.E+00 0.E+00
>0.02721 0.E+00 0.E+00
>0.04082 0.E+00 0.E+00
>0.05442 0.E+00 0.E+00
>0.06803 0.E+00 0.E+00
>0.08163 0.E+00 0.E+00
>0.09524 0.E+00 0.E+00
>0.10885 0.E+00 0.E+00
>0.12245 0.E+00 0.E+00
>0.13606 0.E+00 0.E+00
>
>
> Plasma frequencies:
>
> w_p_xx  w_p_zz[eV]
>
>NaN NaN
> #  Energy  [eV]   Im(eps)xx  Im(eps)zz  Re(eps)xx
> 

[Wien] case.outputjoint format

[Peter Blaha]

> yes sir for injoint file i changed the  2nd line
> 0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
> to
> 0.0.00100   3. : EMIN DE EMAX FOR ENERGYGRID IN ryd

This is ok.

>  > > LOWER AND UPPER BAND-INDEX : 1 83 LAST OCCUPIED BAND-INDEX : 82

But why is the upper band index 83 ???
Either you restricted this somewhere ?
Or you need to rerun lapw1/2 with a much larger Emax in case.in1
Check how many "bands" (eigenvalues) do you have in scf1 ?

>  >
>  > Leave the default band- and k-point indices EXACTLY as they are in the 
> default files.
>  > Do NOT set anything in these numbers unless you "know what you are doing".
>  >
>  >
>  >
>  > Am 19.11.2012 07:12, schrieb AJAY SINGH VERMA:
>  > >
>  > > Sir, i put the 6 switch and got outputjoint file but it gives no plasma 
> frequency as below
>  > > --
>  > > S T R U C T U R A L I N F O R M A T I O N
>  > > --
>  > >
>  > >
>  > > SUBSTANCE = cubs2
>  > >
>  > > LATTICE = B
>  > > LATTICE PARAMETERS ARE = 9.3473450 9.3473450 17.2152230 90.00 90.00 90.00
>  > > NUMBER OF ATOMS IN UNITCELL = 3
>  > > MODE OF CALCULATION IS = RELA
>  > >
>  > > LOWER AND UPPER BAND-INDEX : 1 83 LAST OCCUPIED BAND-INDEX : 82
>  > > EMIN, DE, EMAX : 0.0 0.00100 3.0
>  > >
>  > >
>  > > CPU - TIME needed: 0.0
>  > >
>  > >
>  > >
>  > > Lifetime broadening:
>  > >
>  > > gamma_xx gamma_zz [eV]
>  > >
>  > > 0.1000 0.1000
>  > >
>  > > Energy [eV] charge_xx charge_zz
>  > >
>  > > -0.13606 0.95625040E-02 0.70107607E-02
>  > > -0.12245 0.69710653E-02 0.51108445E-02
>  > > -0.10885 0.48960019E-02 0.35895094E-02
>  > > -0.09524 0.32799387E-02 0.24046908E-02
>  > > -0.08163 0.20655007E-02 0.15143242E-02
>  > > -0.06803 0.11953129E-02 0.87634498E-03
>  > > -0.05442 0.61200014E-03 0.44868860E-03
>  > > -0.04082 0.25818754E-03 0.18929049E-03
>  > > -0.02721 0.7645E-04 0.56086058E-04
>  > > -0.01361 0.95624936E-05 0.70107531E-05
>  > > 0.0 -0.62587372E-24 -0.45886003E-24
>  > > 0.01361 0.E+00 0.E+00
>  > > 0.02721 0.E+00 0.E+00
>  > > 0.04082 0.E+00 0.E+00
>  > > 0.05442 0.E+00 0.E+00
>  > > 0.06803 0.E+00 0.E+00
>  > > 0.08163 0.E+00 0.E+00
>  > > 0.09524 0.E+00 0.E+00
>  > > 0.10885 0.E+00 0.E+00
>  > > 0.12245 0.E+00 0.E+00
>  > > 0.13606 0.E+00 0.E+00
>  > >
>  > >
>  > > Plasma frequencies:
>  > >
>  > > w_p_xx w_p_zz [eV]
>  > >
>  > > NaN NaN
>  > > # Energy [eV] Im(eps)xx Im(eps)zz Re(eps)xx
>  > > Re(eps)zz
>  > >
>  > > 0.013606 -0.558795E-20 -0.409681E-20 0.10E+01 0.10E+01
>  > > 0.027211 -0.264951E-20 -0.194249E-20 0.10E+01 0.10E+01
>  > > 0.040817 -0.162620E-20 -0.119225E-20 0.10E+01 0.10E+01
>  > > 0.054423 -0.109772E-20 -0.804795E-21 0.10E+01 0.10E+01
>  > > 0.068028 -0.778156E-21 -0.570506E-21 0.10E+01 0.10E+01
>  > >
>  > >
> ---
>  > > Date: Fri, 9 Nov 2012 04:35:07 -0700
>  > > From: gsabo at crimson.ua.edu
>  > > To: wien at zeus.theochem.tuwien.ac.at
>  > > Subject: Re: [Wien] case.outputjoint format
>  > >
>  > > The UG says that the "switch" needs to be 6 (intraband contributions) or 
> 7 (including contributions from different bands) in case.injoint to get 
> plasma frequency in
>  > > case.outputjoint. Probably, your switch is set to 4 (dielectric tensor).
>  > >
>  > > On 11/9/2012 3:20 AM, AJAY SINGH VERMA wrote:
>  > >
>  > > You are right sir but how to interpret the below file(case.outputjoint) 
> i dont kw how to find plasma frequency from that as it contain dielectric 
> constant vs energy only
>  > >
>  > >
> ---
>  > > Date: Thu, 8 Nov 2012 23:45:48 -0700
>  > > From: gsabo at crimson.ua.edu 
>  > > To: wien at zeus.theochem.tuwien.ac.at  zeus.theochem.tuwien.ac.at>
>  > > Subject: Re: [Wien] case.outputjoint format
>  > >
>  > > I think you mean case.injoint. See section 8.17.3 of the UG 
> (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). The calculated 
> plasma frequencies will be in
>  > > case.outputjoint.
>  > >
>  > > On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote:
>  > >
>  > > Dear users,
>  > > can anybody tell me what is the format of case.outputjoint
>  > > I want to calculate plasma frequency...
>  > > thanks
>  > > ajay
>  > >
>  > >
>  > >
>  > > ___ Wien mailing list Wien 
> at zeus.theochem.tuwien.ac.at 
>  > > http:/

[Wien] case.outputjoint format

[AJAY SINGH VERMA]

Sir, i put the 6 switch and got outputjoint file but it gives no plasma 
frequency as below
--
 S T R U C T U R A L   I N F O R M A T I O N
  --


   SUBSTANCE= cubs2 
  

   LATTICE  = B   
   LATTICE PARAMETERS ARE   =9.3473450   9.3473450  17.2152230  90.00  
90.00  90.00
   NUMBER OF ATOMS IN UNITCELL  =   3
   MODE OF CALCULATION IS   = RELA

  LOWER AND UPPER BAND-INDEX  :1   83 LAST OCCUPIED BAND-INDEX  :   82
  EMIN, DE, EMAX  :   0.0   0.00100   3.0


  CPU - TIME needed:  0.0



   Lifetime broadening: 

  gamma_xxgamma_zz[eV]

   0.1000  0.1000

   Energy  [eV] charge_xx  charge_zz

 -0.13606 0.95625040E-02 0.70107607E-02
 -0.12245 0.69710653E-02 0.51108445E-02
 -0.10885 0.48960019E-02 0.35895094E-02
 -0.09524 0.32799387E-02 0.24046908E-02
 -0.08163 0.20655007E-02 0.15143242E-02
 -0.06803 0.11953129E-02 0.87634498E-03
 -0.05442 0.61200014E-03 0.44868860E-03
 -0.04082 0.25818754E-03 0.18929049E-03
 -0.02721 0.7645E-04 0.56086058E-04
 -0.01361 0.95624936E-05 0.70107531E-05
  0.0-0.62587372E-24-0.45886003E-24
  0.01361 0.E+00 0.E+00
  0.02721 0.E+00 0.E+00
  0.04082 0.E+00 0.E+00
  0.05442 0.E+00 0.E+00
  0.06803 0.E+00 0.E+00
  0.08163 0.E+00 0.E+00
  0.09524 0.E+00 0.E+00
  0.10885 0.E+00 0.E+00
  0.12245 0.E+00 0.E+00
  0.13606 0.E+00 0.E+00


   Plasma frequencies: 

   w_p_xx  w_p_zz[eV]

  NaN NaN
#  Energy  [eV]   Im(eps)xx  Im(eps)zz  Re(eps)xx
Re(eps)zz
 
 0.013606  -0.558795E-20  -0.409681E-20   0.10E+01   0.10E+01
 0.027211  -0.264951E-20  -0.194249E-20   0.10E+01   0.10E+01
 0.040817  -0.162620E-20  -0.119225E-20   0.10E+01   0.10E+01
 0.054423  -0.109772E-20  -0.804795E-21   0.10E+01   0.10E+01
 0.068028  -0.778156E-21  -0.570506E-21   0.10E+01   0.10E+01
 
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Fri, 9 Nov 2012 04:35:07 -0700
From: gs...@crimson.ua.edu
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] case.outputjoint format


  

  
  
The UG says that the "switch" needs to
  be 6 (intraband contributions) or 7 (including contributions from
  different bands) in case.injoint to get plasma frequency in
  case.outputjoint.  Probably, your switch is set to 4 (dielectric
  tensor).

  

  On 11/9/2012 3:20 AM, AJAY SINGH VERMA wrote:



  
  
You are right sir but how to interpret the below
file(case.outputjoint) i dont kw how to find plasma frequency
from that as it contain dielectric constant vs energy only




  Date: Thu, 8 Nov 2012 23:45:48 -0700

  From: gsabo at crimson.ua.edu

  To: wien at zeus.theochem.tuwien.ac.at

  Subject: Re: [Wien] case.outputjoint format

  

  I think you mean
case.injoint.  See section 8.17.3 of the UG 
(http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). 
The calculated plasma frequencies will be in
case.outputjoint.



On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote:

  
  

 Dear users,

  can anybody tell me what is the format of case.outputjoint

  I want to calculate plasma frequency...

  thanks

  ajay




  
  

  

  ___
  Wien mailing list
  Wien at zeus.theochem.tuwien.ac.at
  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  
  

  
  

  ___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




  


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[Wien] optical problem

[AJAY SINGH VERMA]

  0.669456E+01  0.102205E+02  0.579803E+01  0.830148E+01
   3.795990  0.632421E+01  0.103016E+02  0.556923E+01  0.831345E+01
   3.823200  0.596724E+01  0.103236E+02  0.536718E+01  0.825616E+01
   3.850410  0.562770E+01  0.103068E+02  0.521520E+01  0.816007E+01
   3.877620  0.529722E+01  0.102594E+02  0.511282E+01  0.805541E+01
   3.904840  0.496895E+01  0.101736E+02  0.504769E+01  0.795977E+01 
  
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[Wien] case.outputjoint format

[Peter Blaha]

Did you change anything else in some input files (inop, injoint) except the 
number of
columns (xx,zz,..) and the Mode (4 or 6) ?

I'm not sure, but it looks strange:

 >LOWER AND UPPER BAND-INDEX  :1   83 LAST OCCUPIED BAND-INDEX  :   82

Leave the default band- and k-point indices EXACTLY as they are in the default 
files.
Do NOT set anything in these numbers unless you "know what you are doing".



Am 19.11.2012 07:12, schrieb AJAY SINGH VERMA:
>
> Sir, i put the 6 switch and got outputjoint file but it gives no plasma 
> frequency as below
> --
>   S T R U C T U R A L   I N F O R M A T I O N
>
> --
>
>
> SUBSTANCE= cubs2
>
> LATTICE  = B
> LATTICE PARAMETERS ARE   =9.3473450   9.3473450  17.2152230  
> 90.00  90.00  90.00
> NUMBER OF ATOMS IN UNITCELL  =   3
> MODE OF CALCULATION IS   = RELA
>
>LOWER AND UPPER BAND-INDEX  :1   83 LAST OCCUPIED BAND-INDEX  :   82
>EMIN, DE, EMAX  :   0.0   0.00100   3.0
>
>
>CPU - TIME needed:  0.0
>
>
>
> Lifetime broadening:
>
>gamma_xxgamma_zz[eV]
>
> 0.1000  0.1000
>
> Energy  [eV] charge_xx  charge_zz
>
>   -0.13606 0.95625040E-02 0.70107607E-02
>   -0.12245 0.69710653E-02 0.51108445E-02
>   -0.10885 0.48960019E-02 0.35895094E-02
>   -0.09524 0.32799387E-02 0.24046908E-02
>   -0.08163 0.20655007E-02 0.15143242E-02
>   -0.06803 0.11953129E-02 0.87634498E-03
>   -0.05442 0.61200014E-03 0.44868860E-03
>   -0.04082 0.25818754E-03 0.18929049E-03
>   -0.02721 0.7645E-04 0.56086058E-04
>   -0.01361 0.95624936E-05 0.70107531E-05
>0.0-0.62587372E-24-0.45886003E-24
>0.01361 0.E+00 0.E+00
>0.02721 0.E+00 0.E+00
>0.04082 0.E+00 0.E+00
>0.05442 0.E+00 0.E+00
>0.06803 0.E+00 0.E+00
>0.08163 0.E+00 0.E+00
>0.09524 0.E+00 0.E+00
>0.10885 0.E+00 0.E+00
>0.12245 0.E+00 0.E+00
>0.13606 0.E+00 0.E+00
>
>
> Plasma frequencies:
>
> w_p_xx  w_p_zz[eV]
>
>NaN NaN
> #  Energy  [eV]   Im(eps)xx  Im(eps)zz  Re(eps)xx
> Re(eps)zz
>
>   0.013606  -0.558795E-20  -0.409681E-20   0.10E+01   0.10E+01
>   0.027211  -0.264951E-20  -0.194249E-20   0.10E+01   0.10E+01
>   0.040817  -0.162620E-20  -0.119225E-20   0.10E+01   0.10E+01
>   0.054423  -0.109772E-20  -0.804795E-21   0.10E+01   0.10E+01
>   0.068028  -0.778156E-21  -0.570506E-21   0.10E+01   0.10E+01
>
> ---
> Date: Fri, 9 Nov 2012 04:35:07 -0700
> From: gsabo at crimson.ua.edu
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] case.outputjoint format
>
> The UG says that the "switch" needs to be 6 (intraband contributions) or 7 
> (including contributions from different bands) in case.injoint to get plasma 
> frequency in
> case.outputjoint.  Probably, your switch is set to 4 (dielectric tensor).
>
> On 11/9/2012 3:20 AM, AJAY SINGH VERMA wrote:
>
> You are right sir but how to interpret the below file(case.outputjoint) i 
> dont kw how to find plasma frequency from that as it contain dielectric 
> constant vs energy only
>
> 
> ---
> Date: Thu, 8 Nov 2012 23:45:48 -0700
> From: gsabo at crimson.ua.edu 
> To: wien at zeus.theochem.tuwien.ac.at  zeus.theochem.tuwien.ac.at>
> Subject: Re: [Wien] case.outputjoint format
>
> I think you mean case.injoint.  See section 8.17.3 of the UG 
> (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). The calculated 
> plasma frequencies will be in
> case.outputjoint.
>
> On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote:
>
> Dear users,
> can anybody tell me what is the format of case.outputjoint
> I want to calculate plasma frequency...
> thanks
> ajay
>
>
>
> ___ Wien mailing list Wien at 
> zeus.theochem.tuwien.ac.at 
> http://zeus.theochem.tuwien.ac