[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         1.000000       -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