[Wien] (no subject)

[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. 
 
atom 1: 0.1697      0.3394        0.25
 
 
 
 I have to check FORxxx a FGLxxx from laves.scf_mini
 
 
 After running minimization,
i have to check ENE, GRAD, MIN, WARN, DD from case.outputM and ENE, FORxxx from
case.scf_mini.  
 
In outputM file, ENE is decrease, GRAD is also decreasing and there is no warning.
 
Energy in case.scf_mini
ENE  : ********** TOTAL ENERGY IN Ry =       -27195.281278
:ENE  : ********** TOTAL ENERGY IN Ry =       -27195.281764
:ENE  : ********** TOTAL ENERGY IN Ry =       -27195.281794
Force in atom 1 obtained from  case.scf_mini
:FOR001:   1.ATOM          5.186          0.000          0.000          5.186 t
:FOR001:   1.ATOM          0.236          0.000          0.000         -0.236 t
:FOR001:   1.ATOM          0.191          0.000          0.000         -0.191 t
Force in atom 3 obatined from case.scf_mini
:FOR003:   3.ATOM          3.408          0.000          0.000          3.408 t
:FOR003:   3.ATOM          2.296          0.000          0.000          2.296 t
:FOR003:   3.ATOM          1.253          0.000          0.000          1.253 t
 
FGL001  from case.scf_mini
:FGL001:   1.ATOM                 2.994138516     5.988277012     0.000000000 t
:FGL001:   1.ATOM                -0.136254664    -0.272509328     0.000000000 t
:FGL001:   1.ATOM                -0.110273902    -0.220547804     0.000000000 t

FGL003  from case.scf_mini
:FGL003:   3.ATOM                 0.000000000     0.000000000     3.408000000 t
:FGL003:   3.ATOM                 0.000000000     0.000000000     2.296000000 t
:FGL003:   3.ATOM                 0.000000000     0.000000000     1.253000000 t

Santhy Jaiker
 
Research Scholar 
Materials Thermodynamics Lab
Department of Metallurgical and Materials Engineering
Indian Institute of Technology Madras
Chennai - 600 036
India
Tel: 91-044-22575763
**********************************************
Whatever the mind can conceive and believe, the mind can achieve. 
Dr. Napoleon Hill
**********************************************


--- On Mon, 27/7/09, Bahram Abedi <abedi527 at gmail.com> wrote:


From: Bahram Abedi <abedi527 at gmail.com>
Subject: [Wien] external magnetic field
To: wien at zeus.theochem.tuwien.ac.at
Date: Monday, 27 July, 2009, 2:38 AM


Dear wien users,
I'm trying to check the effect of an externally applied magnetic field
on some simple metals (following the procedure given in section 7.2 of
the usergiude). The problem is that I don’t see any changes in the
calculated properties (dos, magnetic moment, etc.) under the field
application.
Can you please tell me if this is okey? If not, what is wrong?

Regards,
Bahram Abedi.
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