[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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