[Wien] Suggestions on min_lapw

[Laurence Marks]

Please read the notes on doing a minimization on the Wien2k web page.

---------------------------
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On May 17, 2012 10:42 PM, "Ghosh SUDDHASATTWA" <ssghosh at igcar.gov.in>
wrote:

> **
>
> Dear Wien2k users, ****
>
> I am trying to do a structure optimization of a supercell with 12 atoms
> with RMT=2.50. The test.inM is ****
>
> ** **
>
> PORT 2.00 0.35      # PORT/NEWT;  tolf, Initial Trust Radius****
>
> 1.0 1.0 0.0 1.0   #Atom    1 Generated by pairhess****
>
> 1.0 1.0 0.0 1.0   #Atom    2 Generated by pairhess****
>
> 1.0 1.0 0.0 1.0   #Atom    3 Generated by pairhess****
>
> 1.0 1.0 0.0 1.0   #Atom    4 Generated by pairhess****
>
> 1.0 1.0 0.0 1.0   #Atom    5 Generated by pairhess****
>
> 1.0 1.0 0.0 1.0   #Atom    6 Generated by pairhess****
>
> ** **
>
> I use the command min –j ‘run_lapw –I –i 60 –fc 1.0 –p’****
>
> ** **
>
> When I do grep –e:ENE *mini ****
>
> [sghosh at hn1 test]$ grep :ENE *mini****
>
> :ENE  : ********** TOTAL ENERGY IN Ry =      -288687.38280985****
>
> :ENE  : ********** TOTAL ENERGY IN Ry =      -288687.41040108****
>
> :ENE  : ********** TOTAL ENERGY IN Ry =      -288687.41943015****
>
> :ENE  : ********** TOTAL ENERGY IN Ry =      -288687.42006970****
>
> :ENE  : ********** TOTAL ENERGY IN Ry =      -288687.42011457****
>
> :ENE  : ********** TOTAL ENERGY IN Ry =      -288687.42012436****
>
> :ENE  : ********** TOTAL ENERGY IN Ry =      -288687.42012600****
>
> ** **
>
> [sghosh at hn1 test]$ grep -e:FGL001 *mini****
>
> :FGL001:   1.ATOM                -2.100400279     8.650799860
> 0.000000000 to****
>
> **tal** forces****
>
> :FGL001:   1.ATOM                -3.539157150    -2.589578575
> 0.000000000 to****
>
> **tal** forces****
>
> :FGL001:   1.ATOM                -2.975663287    -7.408831644
> 0.000000000 to****
>
> **tal** forces****
>
> :FGL001:   1.ATOM                -2.989519694    -7.864759847
> 0.000000000 to****
>
> **tal** forces****
>
> :FGL001:   1.ATOM                -2.789756501    -7.632878250
> 0.000000000 to****
>
> **tal** forces****
>
> :FGL001:   1.ATOM                -2.884441945    -7.466220972
> 0.000000000 to****
>
> **tal** forces****
>
> :FGL001:   1.ATOM                -2.867121437    -7.465560718
> 0.000000000 to****
>
> **tal** forces****
>
> [sghosh at hn1 test]$ ****
>
> ** **
>
> When I do grep –e:FGL 002 *mini, I get ****
>
> [sghosh at hn1 test]$ grep -e:FGL002 *mini****
>
> :FGL002:   2.ATOM                 7.298862103     1.263431052
> 0.000000000 to****
>
> **tal** forces****
>
> :FGL002:   2.ATOM                -0.719378435    -3.922689218
> 0.000000000 to****
>
> **tal** forces****
>
> :FGL002:   2.ATOM                -1.617735454    -3.306867727
> 0.000000000 to****
>
> **tal** forces****
>
> :FGL002:   2.ATOM                -0.443405007    -2.853702503
> 0.000000000 to****
>
> **tal** forces****
>
> :FGL002:   2.ATOM                -1.278253496    -2.806126748
> 0.000000000 to****
>
> **tal** forces****
>
> :FGL002:   2.ATOM                -1.547298721    -3.142649361
> 0.000000000 to****
>
> **tal** forces****
>
> :FGL002:   2.ATOM                -1.563464529    -3.132732264
> 0.000000000 to****
>
> **tal** forces****
>
> [sghosh at hn1 test]$****
>
> ** **
>
> At the end, I get the following message ****
>
>    Summary of lapw2para:****
>
>    icn24         user=538.545    wallclock=37914.4****
>
>    icn25         user=559.584    wallclock=37303****
>
> 3.805u 3.444s 1:29.85 8.0%      0+0k 0+0io 0pf+0w****
>
> >   lcore       (21:51:57) 0.064u 0.028s 0:00.23 34.7%  0+0k 0+0io 0pf+0w*
> ***
>
> >   mixer       (21:51:57) 0.189u 0.299s 0:00.52 90.3%  0+0k 0+0io 0pf+0w*
> ***
>
> :ENERGY convergence:  0 0 .0000001500000000****
>
> :CHARGE convergence:  0 0.0000 .0002126****
>
> ec cc and fc_conv 1 1 1****
>
> ** **
>
> >   stop****
>
> >   mini        (21:51:58) 0.037u 0.011s 0:00.05 80.0%  0+0k 0+0io 0pf+0w*
> ***
>
>  :WARNING: Step size reduced due to overlapping spheres -- check RMT****
>
> ** **
>
> **Ø      **stop error****
>
> Can anybody suggest what the problem is and how it can be sorted out? ****
>
> ** **
>
> ** **
>
> Thanks and regards ****
>
> Suddhasattwa ****
>
> ** **
>
> ** **
>
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