Dear All I used the wien2k-11
I got error message ( stop calculation ) when I run l'optimization the antifferromagnetic please what and where is the probleme start (Thu Apr 18 03:58:00 CET 2013) with lapw0 (80/99 to go) cycle 1 (Thu Apr 18 03:58:00 CET 2013) (80/99 to go) > lapw0 (03:58:00) 34.0u 0.7s 15:55.26 3.6% 0+0k 211168+24512io 2787pf+0w > lapw1 -up (04:13:58) 625.6u 15.4s 5:00:31.68 3.5% 0+0k > 499128+227400io 8307pf+0w > lapw1 -dn (09:14:32) 619.6u 16.0s 5:02:21.34 3.5% 0+0k > 561432+227688io 9133pf+0w > lapw2 -up (14:16:56) 72.1u 4.2s 37:15.87 3.4% 0+0k > 1925552+15168io 96pf+0w > lapw2 -dn (14:54:14) 72.0u 4.0s 37:00.68 3.4% 0+0k > 1919192+15160io 63pf+0w > lcore -up (15:31:18) 0.1u 0.0s 0:05.61 3.3% 0+0k 11992+920io 11pf+0w > lcore -dn (15:31:25) 0.1u 0.0s 0:05.60 3.3% 0+0k 9736+896io 0pf+0w > mixer (15:31:36) 1.3u 0.9s 1:04.67 3.6% 0+0k 54416+52568io 44pf+0w :ENERGY convergence: 0 0.0001 0 :CHARGE convergence: 0 0.0000 0 cycle 2 (Thu Apr 18 15:32:45 CET 2013) (79/98 to go) > lapw0 (15:32:45) 34.5u 0.8s 16:36.76 3.5% 0+0k 182840+24848io 2516pf+0w > lapw1 -up (15:49:24) 628.6u 17.3s 5:42:08.20 3.1% 0+0k > 953832+230104io 17422pf+0w > lapw1 -dn (21:31:34) 621.8u 16.8s 5:09:22.27 3.4% 0+0k > 657064+230312io 12562pf+0w > lapw2 -up (02:40:59) 71.9u 4.2s 37:59.62 3.3% 0+0k > 1944400+15176io 94pf+0w > lapw2 -dn (03:19:02) 71.7u 4.1s 38:06.56 3.3% 0+0k > 1940008+15192io 79pf+0w > lcore -up (03:57:11) 0.1u 0.0s 0:06.18 3.2% 0+0k 11952+896io 11pf+0w > lcore -dn (03:57:19) 0.1u 0.0s 0:06.04 3.3% 0+0k 9736+896io 0pf+0w > mixer (03:57:30) 1.5u 0.8s 1:10.92 3.3% 0+0k 44792+52504io 31pf+0w :ENERGY convergence: 0 0.0001 0 :CHARGE convergence: 0 0.0000 0 cycle 3 (Fri Apr 19 03:58:45 CET 2013) (78/97 to go) > lapw0 (03:58:46) 34.2u 1.0s 17:41.97 3.3% 0+0k 208808+25008io 3220pf+0w > lapw1 -up (04:16:30) 628.8u 17.3s 5:18:40.23 3.3% 0+0k > 659376+229904io 11943pf+0w > lapw1 -dn (09:35:13) 630.1u 20.5s 6:02:33.74 2.9% 0+0k > 1425608+230120io 27193pf+0w > lapw2 -up (15:37:49) 72.1u 5.3s 39:59.70 3.2% 0+0k > 1977720+15248io 378pf+0w > lapw2 -dn (16:17:52) 72.8u 5.3s 48:02.11 2.7% 0+0k > 1969944+15288io 440pf+0w > lcore -up (17:05:59) 0.1u 0.0s 0:18.13 1.1% 0+0k 12288+1128io 11pf+0w > lcore -dn (17:06:21) 0.1u 0.0s 0:07.66 2.4% 0+0k 10184+928io 2pf+0w > mixer (17:06:44) 1.5u 0.9s 1:43.31 2.4% 0+0k 94248+53040io 70pf+0w :ENERGY convergence: 0 0.0001 15.8724576000000000 :CHARGE convergence: 0 0.0000 .2901129 cycle 4 (Fri Apr 19 17:08:36 CET 2013) (77/96 to go) > lapw0 (17:08:37) 34.4u 1.7s 20:10.18 2.9% 0+0k 344016+24880io 8967pf+0w > lapw1 -up (17:28:52) 631.5u 20.7s 5:52:52.23 3.0% 0+0k > 1094928+227840io 20203pf+0w > lapw1 -dn (23:21:49) 621.5u 20.4s 5:43:07.21 3.1% 0+0k > 1184696+228144io 22276pf+0w > lapw2 -up (05:04:59) 71.8u 5.8s 45:56.22 2.8% 0+0k > 1955064+15248io 570pf+0w > lapw2 -dn (05:51:03) 72.3u 4.8s 42:16.17 3.0% 0+0k > 1953552+15408io 384pf+0w > lcore -up (06:33:26) 0.1u 0.0s 0:05.94 3.3% 0+0k 12048+1296io 11pf+0w > lcore -dn (06:33:34) 0.1u 0.0s 0:07.39 2.8% 0+0k 9984+1168io 1pf+0w > mixer (06:34:13) 1.6u 0.9s 1:14.84 3.3% 0+0k 106304+52672io 51pf+0w :ENERGY convergence: 0 0.0001 .4469888100000000 :CHARGE convergence: 0 0.0000 .1243219 cycle 5 (Sat Apr 20 06:35:37 CET 2013) (76/95 to go) > lapw0 (06:35:37) 34.2u 1.3s 19:04.47 3.1% 0+0k 358104+24832io 6499pf+0w > lapw1 -up (06:54:44) 623.4u 18.1s 5:55:18.98 3.0% 0+0k > 724792+227928io 13486pf+0w > lapw1 -dn (12:50:05) 617.1u 16.8s 5:50:43.06 3.0% 0+0k > 635256+227960io 11840pf+0w > lapw2 -up (18:40:50) 71.8u 5.0s 44:31.18 2.8% 0+0k > 1960064+15248io 461pf+0w > lapw2 -dn (19:25:27) 71.8u 5.2s 47:17.16 2.7% 0+0k > 1967416+15400io 505pf+0w > lcore -up (20:13:03) 0.1u 0.0s 0:13.35 1.4% 0+0k 12440+1168io 11pf+0w > lcore -dn (20:13:22) 0.1u 0.0s 0:10.45 1.9% 0+0k 9760+928io 0pf+0w > mixer (20:13:50) 1.7u 1.1s 2:15.39 2.1% 0+0k 126312+52720io 74pf+0w :ENERGY convergence: 0 0.0001 .2290147350000000 :CHARGE convergence: 0 0.0000 .1310890 cycle 6 (Sat Apr 20 20:16:14 CET 2013) (75/94 to go) > lapw0 (20:16:14) 34.2u 2.1s 31:34.38 1.9% 0+0k 668392+25048io 11752pf+0w > lapw1 -up (20:47:53) 622.1u 20.6s 6:21:17.40 2.8% 0+0k > 1425176+228120io 27901pf+0w > lapw1 -dn (03:09:13) 616.7u 18.0s 5:50:38.67 3.0% 0+0k > 820856+228232io 16321pf+0w > lapw2 -up (08:59:54) 71.9u 4.8s 43:21.87 2.9% 0+0k > 1955984+15288io 425pf+0w > lapw2 -dn (09:43:20) 71.6u 4.6s 43:25.71 2.9% 0+0k > 1950368+15208io 405pf+0w > lcore -up (10:26:49) 0.1u 0.0s 0:06.31 3.1% 0+0k 12264+928io 11pf+0w > lcore -dn (10:26:57) 0.1u 0.0s 0:06.26 3.1% 0+0k 9768+1024io 0pf+0w > mixer (10:27:11) 1.6u 1.1s 2:08.47 2.1% 0+0k 144368+52680io 107pf+0w :ENERGY convergence: 0 0.0001 .0065544600000000 :CHARGE convergence: 0 0.0000 .1252499 cycle 7 (Sun Apr 21 10:29:26 CET 2013) (74/93 to go) > lapw0 (10:29:27) 34.0u 1.3s 19:46.47 2.9% 0+0k 336176+24864io 6100pf+0w > lapw1 -up (10:49:16) 611.4u 18.0s 5:50:46.81 2.9% 0+0k > 458016+228152io 8830pf+0w > lapw1 -dn (16:40:05) 622.5u 22.7s 6:48:24.01 2.6% 0+0k > 1673640+228440io 31546pf+0w > lapw2 -up (23:28:32) 71.9u 5.7s 51:06.62 2.5% 0+0k > 1962760+15488io 544pf+0w > lapw2 -dn (00:19:44) 71.8u 5.4s 51:52.25 2.4% 0+0k > 1982096+15384io 699pf+0w > lcore -up (01:11:40) 0.1u 0.0s 0:06.90 3.0% 0+0k 12272+912io 11pf+0w > lcore -dn (01:11:49) 0.1u 0.0s 0:06.71 3.1% 0+0k 9768+928io 0pf+0w > mixer (01:12:03) 1.8u 1.0s 2:42.98 1.7% 0+0k 161064+53360io 97pf+0w :ENERGY convergence: 0 0.0001 .0375358800000000 :CHARGE convergence: 0 0.0000 .1074906 cycle 8 (Mon Apr 22 01:15:01 CET 2013) (73/92 to go) > lapw0 (01:15:01) 34.1u 2.2s 25:02.96 2.4% 0+0k 653200+24872io 12167pf+0w > lapw1 -up (01:40:07) 614.2u 22.1s 6:19:09.83 2.7% 0+0k > 1298072+228560io 25570pf+0w > lapw1 -dn (07:59:20) 627.9u 25.4s 7:26:27.98 2.4% 0+0k > 2323584+228672io 43694pf+0w > lapw2 -up (15:26:02) 71.4u 5.9s 52:42.06 2.4% 0+0k > 1965352+15624io 571pf+0w > lapw2 -dn (16:18:58) 72.1u 5.6s 51:33.48 2.5% 0+0k > 1972488+15376io 606pf+0w > lcore -up (17:10:42) 0.1u 0.0s 0:07.35 2.7% 0+0k 12264+1024io 11pf+0w > lcore -dn (17:10:51) 0.1u 0.0s 0:07.90 2.5% 0+0k 9760+1104io 0pf+0w > mixer (17:11:18) 1.8u 1.1s 2:06.00 2.3% 0+0k 172328+52848io 70pf+0w :ENERGY convergence: 0 0.0001 .0265731000000000 :CHARGE convergence: 0 0.0000 .0951448 cycle 9 (Mon Apr 22 17:13:31 CET 2013) (72/91 to go) > lapw0 (17:13:32) 34.0u 1.8s 23:57.69 2.4% 0+0k 498576+24936io 9676pf+0w > lapw1 -up (17:37:34) 622.6u 27.2s 7:25:41.62 2.4% 0+0k > 2556752+229016io 52581pf+0w > lapw1 -dn (01:03:18) 625.4u 22.6s 7:07:41.89 2.5% 0+0k > 1483432+228400io 29514pf+0w > lapw2 -up (08:11:03) 72.1u 5.4s 53:18.28 2.4% 0+0k > 1957152+15152io 482pf+0w > lapw2 -dn (09:04:35) 71.9u 5.1s 52:55.51 2.4% 0+0k > 1960144+15256io 488pf+0w > lcore -up (09:57:37) 0.1u 0.0s 0:08.20 2.5% 0+0k 12272+904io 11pf+0w > lcore -dn (09:57:47) 0.1u 0.0s 0:07.82 2.5% 0+0k 9768+896io 0pf+0w > mixer (09:58:04) 1.8u 1.2s 3:11.34 1.5% 0+0k 193128+52896io 136pf+0w :ENERGY convergence: 0 0.0001 .0079731300000000 :CHARGE convergence: 0 0.0000 .0925835 cycle 10 (Tue Apr 23 10:01:23 CET 2013) (71/90 to go) > lapw0 (10:01:23) 34.3u 1.8s 26:36.25 2.2% 0+0k 634672+24848io 11003pf+0w > lapw1 -up (10:28:02) 624.8u 24.2s 7:32:13.06 2.3% 0+0k > 1693736+227640io 33030pf+0w > lapw1 -dn (18:00:20) 625.5u 25.8s 8:13:57.86 2.1% 0+0k > 2726832+227704io 54782pf+0w > lapw2 -up (02:14:24) 71.3u 5.9s 58:05.04 2.2% 0+0k > 1961760+15248io 706pf+0w > lapw2 -dn (03:12:34) 71.6u 5.6s 58:23.86 2.2% 0+0k > 1958824+15336io 592pf+0w > lcore -up (04:11:03) 0.1u 0.0s 0:12.74 1.7% 0+0k 12264+1224io 11pf+0w > lcore -dn (04:11:18) 0.1u 0.0s 0:08.99 2.3% 0+0k 9760+1032io 0pf+0w > mixer (04:11:37) 1.6u 1.3s 2:52.16 1.7% 0+0k 190208+52600io 78pf+0w :ENERGY convergence: 0 0.0001 .0156607800000000 :CHARGE convergence: 0 0.0000 .0801319 cycle 11 (Wed Apr 24 04:14:39 CET 2013) (70/89 to go) > lapw0 (04:14:40) 34.1u 2.6s 31:18.12 1.9% 0+0k 842304+25464io 15350pf+0w > lapw1 -up (04:46:15) 627.2u 27.9s 8:19:49.15 2.1% 0+0k > 3012056+227880io 61324pf+0w > lapw1 -dn (13:06:07) 618.6u 23.8s 7:51:18.86 2.2% 0+0k > 1996088+227784io 39412pf+0w > lapw2 -up (20:57:31) 71.6u 5.4s 58:22.89 2.1% 0+0k > 1953208+15200io 604pf+0w > lapw2 -dn (21:55:58) 71.7u 5.5s 1:00:00.58 2.1% 0+0k > 1962848+15384io 710pf+0w > lcore -up (22:56:05) 0.1u 0.0s 0:09.19 2.1% 0+0k 12512+1016io 11pf+0w > lcore -dn (22:56:17) 0.1u 0.0s 0:18.40 1.1% 0+0k 9784+1224io 0pf+0w > mixer (22:56:56) 1.7u 1.2s 3:13.21 1.5% 0+0k 190984+52896io 82pf+0w :ENERGY convergence: 0 0.0001 .0458957200000000 :CHARGE convergence: 0 0.0000 .0195478 cycle 12 (Wed Apr 24 23:00:17 CET 2013) (69/88 to go) > lapw0 (23:00:19) 34.0u 2.9s 35:14.01 1.7% 0+0k 1050904+24984io 19312pf+0w > lapw1 -up (23:35:37) 624.2u 26.4s 8:12:26.27 2.2% 0+0k > 2474176+227528io 46565pf+0w > lapw1 -dn (07:48:10) in error file I found the error in /dnlapw1.error thise error : Error in LAPW1 Thanks w2web © luitz.at
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