[Wien] case.outputjoint format
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Nov 19 11:55:27 CET 2012
> yes sir for injoint file i changed the 2nd line
> 0.0000 0.00100 1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
> to
> 0.0000 0.00100 3.0000 : 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 : 0.00000 0.00100 3.00000
> > >
> > >
> > > 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 0.76499995E-04 0.56086058E-04
> > > -0.01361 0.95624936E-05 0.70107531E-05
> > > 0.00000 -0.62587372E-24 -0.45886003E-24
> > > 0.01361 0.00000000E+00 0.00000000E+00
> > > 0.02721 0.00000000E+00 0.00000000E+00
> > > 0.04082 0.00000000E+00 0.00000000E+00
> > > 0.05442 0.00000000E+00 0.00000000E+00
> > > 0.06803 0.00000000E+00 0.00000000E+00
> > > 0.08163 0.00000000E+00 0.00000000E+00
> > > 0.09524 0.00000000E+00 0.00000000E+00
> > > 0.10885 0.00000000E+00 0.00000000E+00
> > > 0.12245 0.00000000E+00 0.00000000E+00
> > > 0.13606 0.00000000E+00 0.00000000E+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 0.100000E+01 0.100000E+01
> > > 0.027211 -0.264951E-20 -0.194249E-20 0.100000E+01 0.100000E+01
> > > 0.040817 -0.162620E-20 -0.119225E-20 0.100000E+01 0.100000E+01
> > > 0.054423 -0.109772E-20 -0.804795E-21 0.100000E+01 0.100000E+01
> > > 0.068028 -0.778156E-21 -0.570506E-21 0.100000E+01 0.100000E+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 <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
> > >
> > >
> > >
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> > --
> >
> > 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.at WWW: http://info.tuwien.ac.at/theochem/
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P.Blaha
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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.at WWW: http://info.tuwien.ac.at/theochem/
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