[Wien] [Wien2k Users] Files to be removed for internal coordinates minimization

[Ghosh SUDDHASATTWA]

Dear Wien2k Users, 

I had considered a 2x2x2 supercell and followed the approach 

1. min_lapw 

2. optimize.job

3. mini 

 

I was considering a system with three different tyoes of atomic positions.
Surprisingly the following happened 

When I ran mini for the first time, it converged successfully. When I tried
to change the structure file again with the same coordinates before mini, it
gave the message 

"forces/energies may not be consistent" 

I tried changing the TOLF parameter ( from default 2.00 to 0.50)  and also
the default options; like -nohess, it gave the same message. 

However, I had removed the case.inM file and tmp file before starting the
minimization again. 

Can anybody tell me why this happens and if I have to remove any more files.
I am just not able to figure out the problem. 

What are the things to look for when such a message comes and what are the
possible changes to make. 

I need to change the PORT option because it had converged when I ran mini
for the first time. 

 

Any suggestions would be of great help. 

 

Suddhasattwa Ghosh 

 

 

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