[Wien] about mini

[=?gb2312?q?=FFffffb4=FFffffe4=FFffffd3=FFfffff1=20=FFffffb9=FFffffa2?=]

Dear all:
       I have trouble in minimizing 40-atom supercell containing two interface. I relaxed the atomic positions only in the direction normal to the interface. I input the command:min_lapw -I -s 1 -j ' run_lapw -I -i 97 
-fc 2 ', but after doing 3 structure changes, it stopped. In *.dayfile it contains the following information:
 
cycle 97  (Fri Apr 16 04:17:20 UTC 2004)
    cycle 97  (1/4 to go)
>   lapw0  (04:17:20) 111.810u 0.170s 1:51.98 100.0% 0+0k 0+0io 169pf+0w
:FORCE convergence:  0 2 0 XCO 6.8100000000000000 ZCO 8.4055000000000000 ZCO 0 XCO 10.9405000000000000 ZCO 2.8575000000000000 ZCO 6.5700000000000000 ZCO 5.8840000000000000 ZCO 3.7310000000000000 ZCO 5.3135000000000000 ZCO 5.2575000000000000 ZCO 3.1515000000000000 ZCO 0 XCO 0 XCO 0 XCO 3.8530000000000000 ZCO 5.0085000000000000 ZCO
>   lapw1    (04:19:15) 1066.230u 9.080s 17:55.34 99.9% 0+0k 0+0io 290pf+0w
>   lapw2  (04:37:10) 412.870u 7.850s 7:00.74 99.9% 0+0k 0+0io 223pf+0w
>   lcore (04:44:11) 0.450u 0.000s 0:00.44 102.2% 0+0k 0+0io 93pf+0w
>   mixer (04:44:12) 9.820u 0.180s 0:10.01 99.9% 0+0k 0+0io 110pf+0w
:ENERGY convergence:  0 0 .0004860000000000
:CHARGE convergence:  0 0 .0104920
    cycle 98  (Fri Apr 16 04:44:22 UTC 2004)
    cycle 98  (0/3 to go)
>   FORCES NOT CONVERGED
 
I put the *.inM file as follow:
 
NEWT 1.0           #(NOSE, NEWT, BFGS, MOLD, tolf (a4,f5.2))
0   0   0   0      # Atom1   (NOSE, MOLD:Masse, delta t, T, nose-frequency)
0   0 2.0 0.8      # Atom2   (NEWT: 1,2,3:delta, 4:eta(1=MOLD))
0   0 2.0 0.8      # Atom3   (BFGS, NEWT: [ 1 || 2 || 3 ] = 0 constraint)
0   0 2.0 0.8      # Atom4   
0   0 2.0 0.8      # Atom5  
0   0 2.0 0.8      # Atom6
0   0 2.0 0.8      # Atom7   
0   0 2.0 0.8      # Atom8
0   0 2.0 0.8      # Atom9
0   0 2.0 0.8      # Atom10
0   0 2.0 0.8      # Atom11
0   0 2.0 0.8      # Atom12
0   0 2.0 0.8      # Atom13
0   0 2.0 0.8      # Atom14
0   0   0   0      # Atom15
0   0 2.0 0.8      # Atom16
0   0 2.0 0.8      # Atom17
 
I don't know how to fix this, and I wonder if i give enough information to this question. Any comment is welcome.
 
Best regards



---------------------------------
Do You Yahoo!?
惠普TT游戏剧，玩游戏，中大奖！
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20040420/57504993/attachment.html