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 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >