[Wien] Suggestions on min_lapw

[Ghosh SUDDHASATTWA]

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

 

*      stop error

Can anybody suggest what the problem is and how it can be sorted out? 

 

 

Thanks and regards 

Suddhasattwa 

 

 

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