[Wien] mini

[Santhy Jaiker]

Dear all,
 
i have some few doubts in running minimization. 
1.  i have to come to conclusion about the force from FORxxx or FGLxxx?
2. FORxxx or FGLxxx from case.scf_mini or case.scf?
3. I got the error "STOP in MINI, FORCES small".  I think, it doesn't mean error, it is converged.  am i right?
4. In faq, mentioned that DELTA was too large (force changed sign !!!,), it could even diverge.  in my case, FOR001 changed from 5.186 to -0.236.   DELTA is small, but force
is changed in sign. how to consider this?
5. There are forces in atom 1 and 3.  After minimization, the position coordiante are changed.  i listed below, is it in acceptable range?
 
atom 1: x=0.1697       y=0.3394         z=0.25               (before mini)
            X=0.17157187 Y=0.34314374 Z=0.25000000    (after mini)
 
atom 3:x=0.333333     y=0.666667      z=0.5629        (before mini)
           X=0.33333333 Y=0.66666667 Z=0.56569269  (after mini)
 
Thanks in advance.
 
regards, 
Santhy Jaiker
 
Research Scholar 
Materials Thermodynamics Lab
Department of Metallurgical and Materials Engineering
Indian Institute of Technology Madras
Chennai - 600 036
India
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Dr. Napoleon Hill 
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