[Wien] Error in Volume Optimization for TiC

[vishal jain]

Dear All

I done volume optimization after scf calculation for TiC. I cannot found
optimized lattice parameter.
After optimization cubic lattice parameter that shows NaN bohr.

 Equation of state: EOS2 (PRB52,8064) info 0

 a,b,c,d     -1783.963311         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)
     139.5080    -1783.963311     0.537853  1784.153071        -20.000
                  Sigma:          0.537853  1784.153071

 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)
     139.5080    -1783.963311  1783.963311                0.000
                  Sigma:       1783.963311
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