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