[Wien] (no subject)

[Laurence Marks]

2009/7/26 Santhy Jaiker <k_santhy79 at yahoo.co.in>:
> 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?

FGL -- they are normally the same

> 3. I got the error "STOP in MINI, FORCES small".  I think, it doesn't mean
> error, it is converged.  am i right?

Read the output file, case.outputM. If you have setup the problem
badly it may not have converged.

> 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?

The faq mentioned DELTA only for NEWT, it is ignored for PORT.
There is nothing wrong with forces changing sign, it is to be
expected. What converges faster, a heavily damped oscillator or a
slightly underdamped one?

> 5. There are forces in atom 1 and 3.  After minimization, the position
> coordiante are changed.
>
> atom 1: 0.1697      0.3394        0.25
>
Of course!
>
>
>  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
>

The minimum energy position has no forces. Think about it.

> Research Scholar
> Materials Thermodynamics Lab
> Department of Metallurgical and Materials Engineering
> Indian Institute of Technology Madras
> Chennai - 600 036
> India
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>
> --- 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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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.