[Wien] Help regarding wien2k

[vijayababu kannipamula]

Dear Sir,
Please help me in this error occurred in my Wien2k programme
When I was opened plot * *Download hardcopy in PostScript
formatimmediately 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 1.00   -10.00   100.00
 V0,B(GPa),BP,E0NaNNaNNaN
cubic lattice parameter:   NaN bohr =NaN Ang

 Equation of state: Murnaghaninfo   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.   100. 5.  0.00
cubic lattice parameter:0. bohr = 0. 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-Murnaghaninfo   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.   100. 5.  0.00
cubic lattice parameter:0. bohr = 0. Ang
 vol   energy de(Birch-Murnaghan)  Pressure(GPa)
 459.6787   -45138.495859 45138.4958590.000
  Sigma:  45138.495859




-- 
Dr. K.VIJAYA BABU
Department of Physics
Andhra University
Visakhapatnam-530003
Mobile: +91-98485 66927
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[Wien] Help regarding wien2k

[Fecher, Gerhard]

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 1.00   -10.00   100.00
 V0,B(GPa),BP,E0NaNNaNNaN
cubic lattice parameter:   NaN bohr =NaN Ang

 Equation of state: Murnaghaninfo   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.   100. 5.  0.00
cubic lattice parameter:0. bohr = 0. 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-Murnaghaninfo   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.   100. 5.  0.00
cubic lattice parameter:0. bohr = 0. Ang
 vol   energy de(Birch-Murnaghan)  Pressure(GPa)
 459.6787   -45138.495859 45138.4958590.000
  Sigma:  45138.495859




--
Dr. K.VIJAYA BABU
Department of Physics
Andhra University
Visakhapatnam-530003
Mobile: +91-98485 66927

[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 1.00   -10.00   100.00
>   V0,B(GPa),BP,E0NaNNaNNaN
> cubic lattice parameter:   NaN bohr =NaN Ang
>
>   Equation of state: Murnaghaninfo   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.   100. 5.  
> 0.00
> cubic lattice parameter:0. bohr = 0. 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-Murnaghaninfo   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.   100. 5.  
> 0.00
> cubic lattice parameter:0. bohr = 0. Ang
>   vol   energy de(Birch-Murnaghan)  Pressure(GPa)
>   459.6787   -45138.495859 45138.4958590.000
>Sigma:  45138.495859
>
>
>
>
> --
> Dr. K.VIJAYA BABU
> Department of Physics
> Andhra University
> Visakhapatnam-530003
> Mobile: +91-98485 66927
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>