wien2k计算提示问题求指教
:ENERGY convergence: 0 0.0001 .0020202300000000
:CHARGE convergence: 0 0.0000 .0000282
ec cc and fc_conv 0 1 1
cycle 60 (Fri Jul 29 10:21:00 CST 2016) (41/40 to go)
> lapw0 -grr -p (10:21:00) starting parallel lapw0 at Fri Jul 29 10:21:00 CST 2016
-------- .machine0 : 20 processors
267.922u 2.241s 0:15.81 1708.7% 0+0k 0+363488io 0pf+0w
> lapw0 -p (10:21:16) starting parallel lapw0 at Fri Jul 29 10:21:16 CST 2016
-------- .machine0 : 20 processors
343.513u 3.170s 0:19.05 1819.8% 0+0k 0+363360io 0pf+0w
> lapw1 -p -c (10:21:35) starting parallel lapw1 at Fri Jul 29 10:21:36 CST 2016
-> starting parallel LAPW1 jobs at Fri Jul 29 10:21:36 CST 2016
running LAPW1 in parallel mode (using .machines)
20 number_of_parallel_jobs
[1] 21503
[2] 21519
[3] 21535
[4] 21551
[5] 21567
[6] 21583
[7] 21599
[8] 21615
[9] 21631
[10] 21647
[11] 21663
[12] 21679
[13] 21695
[14] 21711
[15] 21727
[16] 21743
[17] 21759
[18] 21775
[19] 21791
[20] 21807
请教大家,电荷汇聚和能量汇聚后面这些并行提示是什么意思,平常自洽结束后算到电荷汇聚和能量汇聚结束后就完成了,后面提示的不太懂,请指教
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能量没有converge吧
你指的是哪个提示?ec cc and fc_conv 0 1 1?
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