[Wien] case.outputjoint format

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Nov 19 10:59:44 CET 2012 

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              :   0.00000   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
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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