[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
if(window.yzq_d==null)window.yzq_d=new Object(); window.yzq_d['04SpEtj8a28-']='&U=129u0nipk%2fN%3d04SpEtj8a28-%2fC%3d-1%2fD%3dFSRVY%2fB%3d-1'; if(window.yzq_d==null)window.yzq_d=new Object(); window.yzq_d['wISpEtj8a28-']='&U=13acubbv8%2fN%3dwISpEtj8a28-%2fC%3d224039.2020109.3495275.1958505%2fD%3dFOOT2%2fB%3d1052425'; if(window.yzq_d==null)window.yzq_d=new Object(); window.yzq_d['wYSpEtj8a28-']='&U=126cj52js%2fN%3dwYSpEtj8a28-%2fC%3d-1%2fD%3dRS%2fB%3d-1'; if(window.yzq_d==null)window.yzq_d=new Object(); window.yzq_d['woSpEtj8a28-']='&U=127odc0dn%2fN%3dwoSpEtj8a28-%2fC%3d-2%2fD%3dRS2%2fB%3d-2';
---------------------------------
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