Dear all users:
I wanto to calculate a Sr2FeReO6 double perovskite structure.The parameters RMT i have set are:3.5, 2.0, 2.0 and 1.6 for Sr, Fe, Re and O respectively.Spin has been considered. There is no error in the course of init_lapw, however, error happened just before the runsp_lapw ending. The Table 1. is the dayfile.
Do you know where is not correct in my setting? If the RMT is too dirrerent?
Sincerely
Zhenhua Zhang
Table 1.
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Calculating Sr2FeReO6 in /home/ice/Sr2FeReO6
on ice_sword
start (Èý 7ÔÂ 14 18:02:21 CST 2004) with lapw0 (20/20 to go)
> lapw0 (18:02:21) 13.654u 0.117s 0:17.31 79.4% 0+0k 0+0io 253pf+0w
> lapw1 -up (18:02:38) 363.990u 1.712s 6:20.66 96.0% 0+0k 0+0io 313pf+0w
> lapw1 -dn (18:08:59) 368.287u 2.132s 6:56.21 88.9% 0+0k 0+0io 313pf+0w
> lapw2 -up (18:15:55) 36.359u 0.373s 0:45.68 80.3% 0+0k 0+0io 280pf+0w
> lapw2 -dn (18:16:41) 33.728u 0.341s 0:42.93 79.3% 0+0k 0+0io 279pf+0w
> lcore -up (18:17:24) 0.390u 0.027s 0:01.74 23.5% 0+0k 0+0io 170pf+0w
> lcore -dn (18:17:26) 0.369u 0.011s 0:00.88 42.0% 0+0k 0+0io 170pf+0w
> mixer (18:17:27) 2.562u 0.115s 0:06.28 42.5% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 0
:CHARGE convergence: 0 0.0000 0
19/19 to go
> lapw0 (18:17:34) 13.837u 0.101s 0:17.02 81.8% 0+0k 0+0io 254pf+0w
> lapw1 -up (18:17:51) 364.480u 1.810s 6:19.85 96.4% 0+0k 0+0io 314pf+0w
> lapw1 -dn (18:24:11) 363.785u 1.738s 6:23.44 95.3% 0+0k 0+0io 314pf+0w
> lapw2 -up (18:30:34) 35.259u 0.359s 0:45.88 77.5% 0+0k 0+0io 279pf+0w
> lapw2 -dn (18:31:21) 34.333u 0.335s 0:44.97 77.0% 0+0k 0+0io 279pf+0w
> lcore -up (18:32:06) 0.367u 0.007s 0:01.60 22.5% 0+0k 0+0io 171pf+0w
> lcore -dn (18:32:07) 0.349u 0.015s 0:00.80 43.7% 0+0k 0+0io 171pf+0w
> mixer (18:32:09) 2.591u 0.097s 0:06.36 42.1% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 0
:CHARGE convergence: 0 0.0000 0
18/18 to go
> lapw0 (18:32:15) 13.849u 0.111s 0:17.38 80.2% 0+0k 0+0io 254pf+0w
> lapw1 -up (18:32:33) 362.876u 1.753s 6:31.97 93.0% 0+0k 0+0io 314pf+0w
> lapw1 -dn (18:39:05) 361.007u 1.806s 6:21.08 95.2% 0+0k 0+0io 314pf+0w
> lapw2 -up (18:45:26) 34.972u 0.339s 0:45.00 78.4% 0+0k 0+0io 279pf+0w
> lapw2 -dn (18:46:11) 33.966u 0.328s 0:43.89 78.1% 0+0k 0+0io 279pf+0w
> lcore -up (18:46:55) 0.349u 0.005s 0:01.42 23.9% 0+0k 0+0io 171pf+0w
> lcore -dn (18:46:57) 0.353u 0.007s 0:01.03 33.9% 0+0k 0+0io 171pf+0w
> mixer (18:46:58) 2.673u 0.121s 0:06.58 42.4% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 .3738745000000000
:CHARGE convergence: 0 0.0000 .9469896
17/17 to go
> lapw0 (18:47:05) 13.718u 0.117s 0:17.07 80.9% 0+0k 0+0io 254pf+0w
> lapw1 -up (18:47:22) 360.582u 1.630s 6:25.75 93.8% 0+0k 0+0io 314pf+0w
> lapw1 -dn (18:53:48) 361.630u 1.814s 7:11.39 84.2% 0+0k 0+0io 314pf+0w
> lapw2 -up (19:01:00) 35.037u 0.365s 0:51.02 69.3% 0+0k 0+0io 279pf+0w
> lapw2 -dn (19:01:51) 33.376u 0.421s 0:46.70 72.3% 0+0k 0+0io 279pf+0w
> lcore -up (19:02:38) 0.390u 0.001s 0:01.38 28.2% 0+0k 0+0io 171pf+0w
> lcore -dn (19:02:39) 0.371u 0.007s 0:01.02 36.2% 0+0k 0+0io 171pf+0w
> mixer (19:02:41) 2.675u 0.121s 0:06.78 41.1% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 .1570545000000000
:CHARGE convergence: 0 0.0000 .8926721
16/16 to go
> lapw0 (19:02:48) 13.826u 0.101s 0:18.31 76.0% 0+0k 0+0io 254pf+0w
> lapw1 -up (19:03:06) 361.955u 1.742s 6:47.23 89.3% 0+0k 0+0io 314pf+0w
> lapw1 -dn (19:09:53) 360.582u 1.783s 12:07.71 49.7% 0+0k 0+0io 314pf+0w
> lapw2 -up (19:22:01) 35.509u 0.378s 1:01.31 58.5% 0+0k 0+0io 279pf+0w
> lapw2 -dn (19:23:03) 33.441u 0.345s 0:48.67 69.4% 0+0k 0+0io 279pf+0w
> lcore -up (19:23:52) 0.386u 0.015s 0:01.25 31.2% 0+0k 0+0io 171pf+0w
> lcore -dn (19:23:53) 0.388u 0.003s 0:01.08 35.1% 0+0k 0+0io 171pf+0w
> mixer (19:23:54) 2.642u 0.126s 0:06.64 41.5% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 .0915445000000000
:CHARGE convergence: 0 0.0000 .8033523
15/15 to go
> lapw0 (19:24:01) 13.773u 0.101s 0:17.56 78.9% 0+0k 0+0io 254pf+0w
> lapw1 -up (19:24:19) 360.630u 1.714s 6:48.29 88.7% 0+0k 0+0io 314pf+0w
> lapw1 -dn (19:31:07) 363.771u 2.179s 6:47.86 89.7% 0+0k 0+0io 314pf+0w
> lapw2 -up (19:37:55) 35.205u 0.384s 0:45.73 77.8% 0+0k 0+0io 279pf+0w
> lapw2 -dn (19:38:41) 33.449u 0.392s 0:46.09 73.3% 0+0k 0+0io 279pf+0w
> lcore -up (19:39:28) 0.400u 0.025s 0:01.14 36.8% 0+0k 0+0io 171pf+0w
> lcore -dn (19:39:29) 0.373u 0.019s 0:00.93 40.8% 0+0k 0+0io 171pf+0w
> mixer (19:39:30) 2.685u 0.123s 0:06.58 42.5% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 .0327535000000000
:CHARGE convergence: 0 0.0000 .5812450
14/14 to go
> lapw0 (19:39:37) 13.878u 0.119s 0:17.56 79.6% 0+0k 0+0io 254pf+0w
> lapw1 -up (19:39:55) 359.550u 1.841s 6:21.21 94.8% 0+0k 0+0io 314pf+0w
> lapw1 -dn (19:46:16) 359.746u 1.771s 6:30.97 92.4% 0+0k 0+0io 314pf+0w
> lapw2 -up (19:52:47) 34.966u 0.361s 0:52.45 67.3% 0+0k 0+0io 279pf+0w
> lapw2 -dn (19:53:40) 33.416u 0.359s 0:50.44 66.9% 0+0k 0+0io 279pf+0w
> lcore -up (19:54:31) 0.367u 0.015s 0:01.50 24.6% 0+0k 0+0io 171pf+0w
> lcore -dn (19:54:32) 0.355u 0.009s 0:01.04 33.6% 0+0k 0+0io 171pf+0w
> mixer (19:54:34) 2.693u 0.142s 0:07.26 38.9% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 .1006975000000000
:CHARGE convergence: 0 0.0000 .4975869
13/13 to go
> lapw0 (19:54:41) 13.804u 0.105s 0:20.16 68.9% 0+0k 0+0io 254pf+0w
> lapw1 -up (19:55:01) 360.583u 1.808s 7:21.40 82.0% 0+0k 0+0io 314pf+0w
> lapw1 -dn (20:02:23) 361.193u 1.714s 6:24.04 94.4% 0+0k 0+0io 314pf+0w
> lapw2 -up (20:08:47) 35.000u 0.345s 0:45.73 77.2% 0+0k 0+0io 279pf+0w
> lapw2 -dn (20:09:33) 33.623u 0.376s 0:44.26 76.7% 0+0k 0+0io 279pf+0w
> lcore -up (20:10:18) 0.376u 0.011s 0:01.19 31.9% 0+0k 0+0io 171pf+0w
> lcore -dn (20:10:19) 0.392u 0.003s 0:01.02 38.2% 0+0k 0+0io 171pf+0w
> mixer (20:10:20) 2.652u 0.166s 0:06.52 43.0% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 .1248710000000000
:CHARGE convergence: 0 0.0000 .3326148
12/12 to go
> lapw0 (20:10:27) 13.908u 0.099s 0:17.29 80.9% 0+0k 0+0io 254pf+0w
> lapw1 -up (20:10:44) 360.986u 1.828s 6:40.30 90.6% 0+0k 0+0io 314pf+0w
> lapw1 -dn (20:17:25) 360.900u 1.748s 6:53.36 87.7% 0+0k 0+0io 314pf+0w
> lapw2 -up (20:24:18) 34.929u 0.359s 0:49.98 70.5% 0+0k 0+0io 279pf+0w
> lapw2 -dn (20:25:09) 33.626u 0.404s 0:48.51 70.1% 0+0k 0+0io 279pf+0w
> lcore -up (20:25:57) 0.388u 0.019s 0:01.53 25.4% 0+0k 0+0io 171pf+0w
> lcore -dn (20:25:59) 0.388u 0.007s 0:01.06 35.8% 0+0k 0+0io 171pf+0w
> mixer (20:26:00) 2.658u 0.183s 0:07.04 40.1% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 .1167910000000000
:CHARGE convergence: 0 0.0000 .1233608
11/11 to go
> lapw0 (20:26:08) 13.880u 0.121s 0:19.39 72.2% 0+0k 0+0io 254pf+0w
> lapw1 -up (20:26:27) 360.103u 1.685s 7:01.01 85.9% 0+0k 0+0io 314pf+0w
> lapw1 -dn (20:33:28) 360.931u 1.775s 6:48.28 88.8% 0+0k 0+0io 314pf+0w
> lapw2 -up (20:40:17) 35.017u 0.380s 0:48.03 73.6% 0+0k 0+0io 279pf+0w
> lapw2 -dn (20:41:05) 33.910u 0.380s 0:46.13 74.3% 0+0k 0+0io 279pf+0w
> lcore -up (20:41:51) 0.380u 0.011s 0:01.42 27.4% 0+0k 0+0io 171pf+0w
> lcore -dn (20:41:53) 0.384u 0.009s 0:01.05 36.1% 0+0k 0+0io 171pf+0w
> mixer (20:41:54) 2.683u 0.175s 0:06.88 41.4% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 .0367785000000000
:CHARGE convergence: 0 0.0000 .1207253
10/10 to go
> lapw0 (20:42:01) 13.828u 0.099s 0:18.32 75.9% 0+0k 0+0io 254pf+0w
> lapw1 -up (20:42:20) 361.218u 1.769s 6:44.32 89.7% 0+0k 0+0io 314pf+0w
> lapw1 -dn (20:49:04) 359.650u 1.662s 6:34.94 91.4% 0+0k 0+0io 314pf+0w
> lapw2 -up (20:55:39) 34.917u 0.335s 0:46.04 76.5% 0+0k 0+0io 279pf+0w
> lapw2 -dn (20:56:26) 33.669u 0.343s 0:44.93 75.6% 0+0k 0+0io 279pf+0w
> lcore -up (20:57:11) 0.376u 0.009s 0:01.38 26.8% 0+0k 0+0io 171pf+0w
> lcore -dn (20:57:12) 0.404u 0.003s 0:01.02 39.2% 0+0k 0+0io 171pf+0w
> mixer (20:57:14) 2.707u 0.179s 0:06.60 43.4% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 .0010460000000000
:CHARGE convergence: 0 0.0000 .1143867
9/9 to go
> lapw0 (20:57:21) 13.833u 0.103s 0:17.62 79.0% 0+0k 0+0io 254pf+0w
> lapw1 -up (20:57:38) 360.658u 1.666s 6:24.82 94.1% 0+0k 0+0io 314pf+0w
> lapw1 -dn (21:04:03) 360.464u 1.732s 6:18.87 95.5% 0+0k 0+0io 314pf+0w
> lapw2 -up (21:10:22) 34.984u 0.330s 0:45.49 77.6% 0+0k 0+0io 279pf+0w
> lapw2 -dn (21:11:08) 33.535u 0.333s 0:43.66 77.5% 0+0k 0+0io 279pf+0w
> lcore -up (21:11:52) 0.375u 0.021s 0:01.41 27.6% 0+0k 0+0io 171pf+0w
> lcore -dn (21:11:53) 0.375u 0.017s 0:00.94 40.4% 0+0k 0+0io 171pf+0w
> mixer (21:11:55) 2.746u 0.199s 0:06.74 43.4% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 .0018030000000000
:CHARGE convergence: 0 0.0000 .1035450
8/8 to go
> lapw0 (21:12:02) 13.808u 0.085s 0:17.02 81.5% 0+0k 0+0io 254pf+0w
> lapw1 -up (21:12:19) 358.779u 1.697s 6:14.15 96.3% 0+0k 0+0io 314pf+0w
> lapw1 -dn (21:18:33) 359.605u 1.777s 7:11.79 83.6% 0+0k 0+0io 314pf+0w
> lapw2 -up (21:25:45) 33.986u 0.373s 0:56.75 60.5% 0+0k 0+0io 279pf+0w
> lapw2 -dn (21:26:42) 33.703u 0.363s 0:52.36 65.0% 0+0k 0+0io 279pf+0w
> lcore -up (21:27:35) 0.384u 0.003s 0:01.52 25.0% 0+0k 0+0io 171pf+0w
> lcore -dn (21:27:36) 0.349u 0.011s 0:01.00 35.0% 0+0k 0+0io 171pf+0w
> mixer (21:27:38) 2.728u 0.193s 0:07.27 40.0% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 .0072320000000000
:CHARGE convergence: 0 0.0000 .0710619
7/7 to go
> lapw0 (21:27:45) 13.892u 0.107s 0:20.95 66.7% 0+0k 0+0io 254pf+0w
> lapw1 -up (21:28:06) 359.205u 1.650s 7:08.89 84.1% 0+0k 0+0io 314pf+0w
> lapw1 -dn (21:35:16) 359.257u 1.621s 6:28.11 92.9% 0+0k 0+0io 314pf+0w
> lapw2 -up (21:41:44) 33.666u 0.332s 0:46.91 72.4% 0+0k 0+0io 279pf+0w
> lapw2 -dn (21:42:31) 33.730u 0.343s 0:47.51 71.7% 0+0k 0+0io 279pf+0w
> lcore -up (21:43:19) 0.382u 0.015s 0:01.71 22.8% 0+0k 0+0io 171pf+0w
> lcore -dn (21:43:20) 0.378u 0.011s 0:00.99 38.3% 0+0k 0+0io 171pf+0w
> mixer (21:43:22) 2.787u 0.195s 0:07.08 41.9% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 .0082715000000000
:CHARGE convergence: 0 0.0000 .0388732
6/6 to go
> lapw0 (21:43:29) 13.875u 0.107s 0:18.89 73.9% 0+0k 0+0io 254pf+0w
> lapw1 -up (21:43:48) 360.628u 1.751s 6:53.54 87.6% 0+0k 0+0io 314pf+0w
> lapw1 -dn (21:50:42) 360.572u 1.716s 6:29.36 93.0% 0+0k 0+0io 314pf+0w
> lapw2 -up (21:57:11) 33.761u 0.365s 0:44.44 76.7% 0+0k 0+0io 279pf+0w
> lapw2 -dn (21:57:56) 33.714u 0.371s 0:44.52 76.5% 0+0k 0+0io 279pf+0w
> lcore -up (21:58:41) 0.369u 0.009s 0:01.50 24.0% 0+0k 0+0io 171pf+0w
> lcore -dn (21:58:42) 0.388u 0.005s 0:01.01 37.6% 0+0k 0+0io 171pf+0w
> mixer (21:58:44) 2.765u 0.214s 0:06.63 44.7% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 .0034510000000000
:CHARGE convergence: 0 0.0000 .0309045
5/5 to go
> lapw0 (21:58:51) 13.847u 0.091s 0:17.50 79.6% 0+0k 0+0io 254pf+0w
> lapw1 -up (21:59:08) 359.671u 1.652s 7:39.54 78.6% 0+0k 0+0io 314pf+0w
> lapw1 -dn (22:06:48) 359.890u 1.634s 7:43.32 78.0% 0+0k 0+0io 314pf+0w
> lapw2 -up (22:14:31) 34.087u 0.337s 0:48.01 71.6% 0+0k 0+0io 279pf+0w
> lapw2 -dn (22:15:20) 33.718u 0.369s 0:46.40 73.4% 0+0k 0+0io 279pf+0w
> lcore -up (22:16:06) 0.361u 0.013s 0:01.55 23.8% 0+0k 0+0io 171pf+0w
> lcore -dn (22:16:08) 0.390u 0.009s 0:01.01 38.6% 0+0k 0+0io 171pf+0w
> mixer (22:16:09) 2.750u 0.226s 0:07.00 42.4% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 .1951375000000000
:CHARGE convergence: 0 0.0000 .0193749
4/4 to go
> lapw0 (22:16:17) 13.869u 0.117s 0:18.86 74.0% 0+0k 0+0io 254pf+0w
> lapw1 -up (22:16:36) 359.695u 1.664s 6:41.94 89.9% 0+0k 0+0io 314pf+0w
> lapw1 -dn (22:23:18) 359.154u 1.691s 6:17.23 95.6% 0+0k 0+0io 314pf+0w
> lapw2 -up (22:29:35) 34.273u 0.361s 0:44.25 78.2% 0+0k 0+0io 279pf+0w
> lapw2 -dn (22:30:19) 34.304u 0.351s 0:44.57 77.7% 0+0k 0+0io 279pf+0w
> lcore -up (22:31:04) 0.392u 0.013s 0:01.46 27.3% 0+0k 0+0io 171pf+0w
> lcore -dn (22:31:06) 0.380u 0.005s 0:01.03 36.8% 0+0k 0+0io 171pf+0w
> mixer (22:31:07) 2.751u 0.222s 0:06.68 44.4% 0+0k 0+0io 202pf+0w
:ENERGY convergence: 0 0.0001 .1871560000000000
:CHARGE convergence: 0 0.0000 .0183546
3/3 to go
> lapw0 (22:31:14) 13.806u 0.105s 0:17.33 80.2% 0+0k 0+0io 254pf+0w
> lapw1 -up (22:31:32) 1.537u 0.013s 0:02.01 76.6% 0+0k 0+0io 211pf+0w
> stop error
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