[Wien] mini. position

[Bin Shao]

Thank you for your kindly reply. I'm very sorry for my misunderstanding the
meaning of partial forces and total forces.

Actually, I did the calculation with the command "min -j 'runsp_lapw -p -I
-i 100 -fc 1.0 -orb ' " by setting RKmax = 5.5 and it contained five results
and finished successfully. Then I did a regular calculation by setting RKmax
= 7 (default) and the result shows a large partial forces on the same atom
in case.scf. Since I misunderstood the meaning of partial forces and total
forces, I think, maybe there came some problems.

Now I have another question. In your reply, you said "With the switch -fc
xx, it will switch in the last scf to "total forces".". How can I get the
total forces in my regular calculation? Need I do another scf calculation by
adding -fc xx?

PS: The command I used for the regular calculation is "runsp_lapw -it0 -p -i
100 -ec 0.000001 -NI -orb".

Thank you in advance.

On Mon, Jun 28, 2010 at 1:22 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> It is not really clear what exactly you did, but definitely you did lot of
> "handwork" without knowing the details.
>
> RKmax =5.5 is probably a bit small for 3d elements.
>
> Compare the two lines:   One says "partial forces", the other one "total
> forces".
> Partial forces are incomplete and only used during scf to monitor
> scf-convergence.
> With the switch -fc xx, it will switch in the last scf to "total forces".
> (You did read the UG ?)
>
>
>  :FOR002:   2.ATOM        115.334         96.375         63.354
>> -0.024 partial forces
>>
>> ------------------------------------------------------------------------------------------------------------------------------
>>
>>
>> ---------------------------------------FeZn35_relax.scf_mini
>> ------------------------------------------------------
>>       :FOR002:   2.ATOM         10.382          8.314          6.217
>>   -0.053 total forces
>>
>> -------------------------------------------------------------------------------------------------------------------------------
>>
>> I read the UG and notice that the case.scf_mini can be used to monitor the
>> relaxtion process and the above value in case.scf_mini shows there comes to
>> one relax structure. While the case.scf file shows the process of
>> self-consistent of one structure. However, there should not be such a huge
>> difference between the two files of the force on the same atom.
>>
>
> With which command did you produce case.scf_mini, such that it contains
> only
> one result and stopped with large forces ???
>
> --
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -----------------------------------------
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-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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