[Wien] clminter issue

[Laurence Marks]

What you wrote is not right.

1) Do setrmt ... as appropriate.
2) cp case.struct_setrmt case.struct_new
3) x clminter
4) cp case.clmsum_new case.clmsum
5) If you are doing spin polarized, then do x clminter -up ; cp
case.clmup_new case.clmup
6) cp case.struct_new case.struct

-------------------------------------------------------

If you have minimized with mini (min) there should be no need to run more
unless you want to improve the RKMAX or change the RMTs.

On Sat, Apr 16, 2016 at 12:21 PM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
wrote:

> Dear Prof Peter, Laurence and Wien2k experts
>
> I was doing structural optimization with
> min -j 'run_lapw  -I -fc 1.0 -i 100'
>
> command for a 43 inequivalent atoms and a total of 128 (with each having
> multiplicity of two).
> I got step size warning due to overlapping sphere's in continuous four
> cycle and then it stopped which is certainly a rmt problem.
>
> I followed mailing list to overcome the problem.
>
> I got a solution:
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10954.html
>
> I  have certain queries on this
>
> save -f -d Hold                         1. why we save these previous calculation? Is it to restore the calculation if needed?
>                                             or further calculation automatically assumes that it hase to read?
>
>
> setrmt case -a O:1.55,Fe:1.8,Bi:2.3    2. I did here only: *setrmt case -r 5.*  Is it correct by doing this?
> x clminter                             3. On my laptop its working but there is no case.in1_orig file however I have *.clmsum_new.
>                                        4. When I tried to run this command on a cluster then its not working (nothing happening)
>                                           even it erases few of commands the I ran previously.
>
>
> *                                          How to solve this problem? Even none of "x ***" command is executable on cluster. *cp case.in1_orig case.in1              5. I don't have case.in1_orig file on my laptop however "x clminter" executed without any error.
>
> Another query:
>
> Suppose the "min -j 'run_lapw -I -fc 1.0 -i 100'" command is executed successfully then should I run "run_lapw command
> with energy and charge convergence criteria? I am in doubt here. I will say yes as in new struct file I will get relaxed/optimized
>
> positions and by using then I should start new scf.
>
> Any kind of reply will be highly appreciated.
>
> sincerely
>
>
>
>
>
>
>
>
>
> *------------------------------------------------ Dr. K. C. Bhamu (UGC-Dr.
> D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403
> 206 India Mob. No.  +91-9782911977*
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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