[Wien] Help regarding wien2k
vijayababu kannipamula
vijayababu.k at gmail.com
Fri Oct 12 18:35:58 CEST 2012
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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