[Wien] Help regarding wien2k

[Gavin Abo]

Also, is gnuplot installed?

Ref.: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013920.html

On 10/12/2012 11:05 AM, Fecher, Gerhard wrote:
> whatever you did,
> it seems you calculated for one volume only ????
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "vijayababu kannipamula [vijayababu.k at gmail.com]
> Gesendet: Freitag, 12. Oktober 2012 18:35
> An: wien at zeus.theochem.tuwien.ac.at
> Betreff: [Wien] Help regarding wien2k
>
> Dear Sir,
> Please help me in this error occurred in my Wien2k programme
> When I was opened plot  Download hardcopy in PostScript format<http://profveeraiah:7890/tmp/924519-2565.ps> immediately it have shown the file like this
> Error - File not found or temporary file does not exist any more
>
>
>   Equation of state: EOS2 (PRB52,8064)        info           0
>   a,b,c,d    -45138.495859         1.000000       -10.000000       100.000000
>   V0,B(GPa),BP,E0            NaN            NaN            NaN
> cubic lattice parameter:       NaN bohr =        NaN Ang
>
>   Equation of state: Murnaghan                info           0
>   E=E0+[B*V/BP*(1/(BP-1)*(V0/V)**BP +1)-B*V0/(BP-1)]/14703.6
>   Pressure=B/BP*((V0/V)**BP -1)
>   V0,B(GPa),BP,E0         0.0000       100.0000         5.0000          0.000000
> cubic lattice parameter:    0.0000 bohr =     0.0000 Ang
>           vol       energy         de(EOS2)      de(Murnaghan)  Pressure(GPa)
>       459.6787   -45138.495859     0.179224 45139.121120        -20.000
>                    Sigma:          0.179224 45139.121120
>
>   Equation of state: Birch-Murnaghan                info           0
>   E = E0 + 9/16*(B/14703.6)*V0*[(eta**2-1)**3*BP + (eta**2-1)**2*(6-4*eta**2)]
>            --> eta = (V0/V)**(1/3)
>   Pressure = 3/2*B*(eta**7 - eta**5)*(1 + 3/4*(BP-4)*[eta**2 - 1])
>   V0,B(GPa),BP,E0         0.0000       100.0000         5.0000          0.000000
> cubic lattice parameter:    0.0000 bohr =     0.0000 Ang
>           vol       energy         de(Birch-Murnaghan)  Pressure(GPa)
>       459.6787   -45138.495859 45138.495859                0.000
>                    Sigma:      45138.495859
>
>
>
>
> --
> Dr. K.VIJAYA BABU
> Department of Physics
> Andhra University
> Visakhapatnam-530003
> Mobile: +91-98485 66927
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