[Wien] Volume Optimization

Ling Miao lmiao at eng.usf.edu
Tue Nov 16 03:48:50 CET 2004


Hi,

I am also a new user. Currently I am just trying to follow the TiC example
in the manual to see if i can get the same results. However I always have
trouble in the Volume Optimizatioin. No matter what I did, I always get a
linear line in stead of a curve like shown on the manual. Below is what I
did:

Click 'X Optimize', choose 'vary VOLUME with constant a:b:c ratio' and
enter -5, -10, 0, 5, 10 in the strcture changes box with each value in a
seperate line. 
Click 'edit optimize.job', uncomment 'x dstart'
Click 'run optimize job', untill the run finishes,
finally click 'plot' using case_vol_-5.scf file

However i always got a linear line with the info below are:
....................................................................
Equation of state: EOS2 (PRB52,8064)        info            0
       a,b,c,d          0.000000          1.000000        -10.000000
100.000000
       V0,B(GPa),BP,E0           -nan            nan           -nan
 Equation of state: Murnaghan                info            0
 E=B*V/BP*(1/(BP-1)*(V0/V)**BP +1)      Pressure=B/BP*((V0/V)**BP -1)
       V0,B(GPa),BP,E0         0.0000       100.0000         5.0000
0.000000
         vol       energy
de(EOS2)      de(Murnaghan)  Pressure(GPa)
                  Sigma:              -nan          -nan
....................................................................

I noticed that some one has asked similar queation, but I did not get 
it from the reply. Would you please help me solve this problem? 

Waiting for your reply.
Ling Miao




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