[Wien] Convergence in AFM calculation

NAJMEH SOLTANI naj23s at yahoo.com
Wed Jun 6 10:19:47 CEST 2007


  Dear Dr. Cottenier and Lyudmila Dobysheva,
I used -i 100. It was usefull and my calculation continued and reached lower than 0.0001 and then the scf stoped. 
  thank you for your suggestion.
  My :DIS converges a value lower than 0.0001
  Here is the dayfile and :log files. Does it have any problem? I 'm so happy to hear from you.
Also, In day file Is It correct to write "LaCrO3A4.vectordn copied" in all itterations?
Regards,
Najmeh Soltani
:log file:

  Wed May 30 22:43:23 PDT 2007> (x) nn -up
 Wed May 30 22:43:39 PDT 2007> (x) sgroup -up
 Wed May 30 22:44:33 PDT 2007> (x) nn 
 Wed May 30 22:44:49 PDT 2007> (x) sgroup 
 Wed May 30 22:45:31 PDT 2007> (x) symmetry 
 Wed May 30 22:45:42 PDT 2007> (x) sgroup 
 Wed May 30 22:46:15 PDT 2007> (x) symmetry 
 Wed May 30 22:58:30 PDT 2007> (x) nn -up
 Wed May 30 22:59:00 PDT 2007> (x) sgroup -up
 Wed May 30 22:59:40 PDT 2007> (x) symmetry -up
 Wed May 30 23:04:08 PDT  2007> (x) lstart -up
 Wed May 30 23:08:44 PDT 2007> (x) kgen 
 Wed May 30 23:08:59 PDT 2007> (x) kgen -up
 Wed May 30 23:09:17 PDT 2007> (x) dstart -c
 Wed May 30 23:18:57 PDT 2007> (x) dstart -c -up
 Wed May 30 23:29:12 PDT 2007> (x) dstart -c -dn
 Wed May 30 23:38:21 PDT 2007> (x) afminput 
 Wed May 30 23:38:28 PDT 2007> (x) afminput -c -up
 Wed May 30 23:38:33 PDT 2007> (x) afminput -c -up
 Sat Jun  2 22:37:38 PDT 2007> (x) afminput 
 Sat Jun  2 22:37:41 PDT 2007> (x) afminput -c -up
 >   (runafm_lapw) options: -h
 >   (runafm_lapw) options: -in1orig -in1new 3 -ql 0.05 -cc 0.0001 -i 100 -NI
 Sat Jun  2 22:52:57 PDT 2007> (x) lapw0 
 Sat Jun  2 22:53:51 PDT 2007> (x) lapw1 -c -up
 Sat Jun   2 23:08:03 PDT 2007> (x) lapw2 -c -up
 Sat Jun  2 23:10:19 PDT 2007> (x) clmcopy 
 Sat Jun  2 23:10:21 PDT 2007> (x) lcore -up
 Sat Jun  2 23:10:22 PDT 2007> (x) lcore -dn
 Sat Jun  2 23:10:24 PDT 2007> (x) mixer  

this itteration repeats. 


Day file:  >   stop
 CHARGE convergence:  1 0.0001 -.0000456
 :ENERGY convergence:  0 0 .0000125000000000
 >   mixer   (07:30:01) 11.920u 1.088s 0:13.86 93.7%   0+0k 0+0io 0pf+0w
 >   lcore -dn      (07:29:59) 0.684u 0.012s 0:00.68 101.4%   0+0k 0+0io 0pf+0w
 >   lcore -up     (07:29:58) 0.668u 0.032s 0:00.70 98.5%    0+0k 0+0io 0pf+0w
 >   clmcopy (07:29:57) 1.436u 0.060s 0:01.50 99.3%    0+0k 0+0io 0pf+0w
 >   lapw2 -c -up        (07:27:41) 123.507u 3.952s 2:15.90 93.7%  0+0k 0+0io 0pf+0w
 LaCrO3A4.vectordn copied ?????????
 >   lapw1  -c -up       (07:13:15) 810.150u 6.508s 14:24.57 94.4% 0+0k 0+0io 0pf+0w
 >   lapw0   (07:12:30) 39.774u 0.536s 0:42.92 93.8%   0+0k 0+0io 0pf+0w
 
     cycle 29      (Sun Jun  3 07:12:30 PDT 2007)      (72/12 to go)
 
 :CHARGE convergence:  0 0.0001 .0000306
 :ENERGY convergence:  0 0 .0000055000000000
 >   mixer   (07:12:16) 12.036u 1.076s 0:13.81 94.8%   0+0k 0+0io 0pf+0w
 >   lcore -dn     (07:12:15) 0.692u 0.016s 0:00.70 100.0%   0+0k 0+0io 0pf+0w
 >    lcore -up     (07:12:14) 0.668u 0.036s 0:00.68 101.4%   0+0k 0+0io 0pf+0w
 >   clmcopy (07:12:12) 1.352u 0.076s 0:01.44 98.6%    0+0k 0+0io 0pf+0w
 >   lapw2 -c -up        (07:09:53) 127.703u 3.936s 2:19.35 94.4%  0+0k 0+0io 0pf+0w
 LaCrO3A4.vectordn copied ???????
 >   lapw1  -c -up       (06:55:33) 803.826u 6.268s 14:18.67 94.3% 0+0k 0+0io 0pf+0w
 >   lapw0   (06:54:48) 40.598u 0.596s 0:43.35 94.9%   0+0k 0+0io  0pf+0w
 
     cycle 28      (Sun Jun  3 06:54:48 PDT 2007)      (73/13 to go)
 
 :CHARGE convergence:  0 0.0001 .0000628
 :ENERGY convergence:  0 0 .0000195000000000
 >   mixer   (06:54:35) 10.968u 1.136s 0:12.79 94.5%   0+0k 0+0io 0pf+0w
 >   lcore -dn     (06:54:33) 0.688u 0.040s 0:00.71 101.4%   0+0k 0+0io 0pf+0w
 >   lcore -up     (06:54:32) 0.676u 0.036s 0:01.09 64.2%    0+0k 0+0io  0pf+0w
 >   clmcopy (06:54:30) 1.428u 0.064s 0:01.47 100.6%   0+0k 0+0io 0pf+0w
 >   lapw2 -c -up        (06:52:12) 126.207u 3.984s 2:18.37 94.0%  0+0k 0+0io 0pf+0w
 LaCrO3A4.vectordn copied ???????????
 >   lapw1  -c -up       (06:37:23) 824.831u 7.180s 14:48.21 93.6% 0+0k 0+0io 0pf+0w
 >   lapw0   (06:36:37) 41.114u 0.508s 0:43.36 95.9%   0+0k 0+0io 0pf+0w
 
     cycle 27       (Sun Jun  3 06:36:37 PDT 2007)      (74/14 to go)
 
 :CHARGE convergence:  0 0.0001 .0002612
 :ENERGY convergence:  0 0 .0000130000000000

 
     cycle 26      (Sun Jun  3 06:18:39 PDT 2007)      (75/15 to go)
 
 :CHARGE  convergence:  0 0.0001 .0003322
 :ENERGY convergence:  0 0 .0000215000000000
     cycle 25      (Sun Jun  3 06:00:55 PDT 2007)      (76/16 to go)
 
 :CHARGE convergence:  0 0.0001 .0008245
 :ENERGY convergence:  0 0  .0000110000000000
     cycle 24      (Sun Jun  3 05:43:11 PDT 2007)      (77/17 to go)
 
 :CHARGE convergence:  0 0.0001 .0009714
 :ENERGY convergence:  0 0 .0000100000000000
     cycle 23      (Sun Jun  3 05:25:31 PDT 2007)      (78/18 to go)
 
 :CHARGE convergence:  0 0.0001 .0033030
 :ENERGY convergence:  0 0 .0000510000000000
     cycle 22      (Sun Jun  3 05:07:47 PDT 2007)      (79/19 to go)
 
 :CHARGE convergence:  0 0.0001 .0036752
 :ENERGY convergence:  0 0 .0001445000000000
     cycle 21      (Sun Jun  3 04:50:05 PDT 2007)      (80/20 to go)
 
     restart
 :CHARGE convergence:  0 0.0001 .0054586
 :ENERGY convergence:  0 0 .0000765000000000
     cycle 20       (Sun Jun  3 04:32:06 PDT 2007)      (81/1 to go)
 
 :CHARGE convergence:  0 0.0001 .0060405
 :ENERGY convergence:  0 0 .0020235000000000
     cycle 19      (Sun Jun  3 04:14:05 PDT 2007)      (82/2  to go)
 
 :CHARGE convergence:  0 0.0001 .0165918
 :ENERGY convergence:  0 0 .0047700000000000
     cycle 18      (Sun Jun  3 03:56:10 PDT 2007)      (83/3 to go)
 
 :CHARGE convergence:  0 0.0001 .0456980
 :ENERGY convergence:  0 0  .0020470000000000
     cycle 17      (Sun Jun  3 03:38:17 PDT 2007)      (84/4 to go)
 
 :CHARGE convergence:  0 0.0001 .0509654
 :ENERGY convergence:  0 0 .0040380000000000
     cycle 16      (Sun Jun  3 03:20:27 PDT 2007)      (85/5 to go)
 
 :CHARGE convergence:  0 0.0001 .0535582
 :ENERGY convergence:  0 0 .0084400000000000
     cycle 15      (Sun Jun  3 03:02:34 PDT 2007)      (86/6 to go)
 
 :CHARGE convergence:  0 0.0001 .0563994
 :ENERGY convergence:  0 0 .0124170000000000
     cycle 14      (Sun Jun  3 02:44:40 PDT 2007)      (87/7 to go)
 
 :CHARGE convergence:  0 0.0001 .1023239
 :ENERGY convergence:  0 0 .0298890000000000
     cycle 13      (Sun Jun  3 02:26:46 PDT 2007)      (88/8 to go)
 
 :CHARGE convergence:  0 0.0001 .2169767
 :ENERGY convergence:  0 0 .0173320000000000
     cycle 12      (Sun Jun  3 02:09:02 PDT 2007)      (89/9 to go)
 
 :CHARGE convergence:  0 0.0001 .2335407
 :ENERGY convergence:  0 0 .0084325000000000
     cycle 11      (Sun Jun  3 01:51:20 PDT 2007)      (90/10 to go)
 
 :CHARGE convergence:  0 0.0001 .2389637
 :ENERGY convergence:  0 0 .0773130000000000
     cycle 10      (Sun Jun  3 01:33:38 PDT 2007)      (91/11 to go)
 
 :CHARGE convergence:  0 0.0001 .2563559
 :ENERGY convergence:  0 0 .0930360000000000
     cycle 9       (Sun Jun  3 01:15:55 PDT 2007)      (92/12 to go)
 
 :CHARGE convergence:  0 0.0001 .2892165
 :ENERGY convergence:  0 0 .0445370000000000
     cycle 8       (Sun Jun  3 00:58:18 PDT 2007)      (93/13 to go)
 
 :CHARGE convergence:  0 0.0001 .3866220
 :ENERGY convergence:  0 0 .1479640000000000
     cycle 7       (Sun Jun  3 00:40:38 PDT 2007)      (94/14 to go)
 
 :CHARGE convergence:  0 0.0001 .4372318
 :ENERGY convergence:  0 0 .3725290000000000
     cycle 6       (Sun Jun  3 00:23:02 PDT 2007)      (95/15 to go)
 
 :CHARGE convergence:  0 0.0001 .4758360
 :ENERGY convergence:  0 0 .7205205000000000
     cycle 5       (Sun Jun  3 00:05:21 PDT 2007)       (96/16 to go)
 
 :CHARGE convergence:  0 0.0001 .5802158
 :ENERGY convergence:  0 0 .9099475000000000
     cycle 4       (Sat Jun  2 23:47:29 PDT 2007)      (97/17 to go)
 
 :CHARGE convergence:  0 0.0001 .6712746
 :ENERGY convergence:   0 0 1.1068930000000000
    cycle 3       (Sat Jun  2 23:27:48 PDT 2007)      (98/18 to go)
 
 :CHARGE convergence:  0 0.0001 0
 :ENERGY convergence:  0 0 0
    cycle 2       (Sat Jun  2 23:10:33 PDT 2007)      (99/19 to go)
 
 :CHARGE convergence:  0 0.0001 0
 :ENERGY convergence:  0 0 0
   cycle 1       (Sat Jun  2 22:52:57 PDT 2007)      (100/20 to go)
 
     start   (Sat Jun  2 22:52:57 PDT 2007) with lapw0 (100/20 to go)
 
 on linux with PID 9407
 Calculating LaCrO3A4 in /home/Anti/LaCrO3A4
 
   

         

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