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maoxinxina

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 226.9
散金: 11
帖子: 214
在线: 172.8小时
虫号: 2495364
注册: 2013-06-04
性别: GG
专业: 化学动力学

[求助] HSE计算能带结构时出错 aborting loop because EDIFF is reached

INCAR文件：

LHFCALC=.True.
HFSCREEN=0.2
ALGO=damped
TIME=0.4
PRECFOCK=Fast
ISYM=0
ISMEAR=0
SIGMA=0.01

IBRION=2
EDIFF=1E-5

ENCUT=400
NGX=126
NGY=126
NGZ=194
LWAVE=.FALSE.
LCHARG=.FALSE.

k点如下：
Automatically generated mesh
   41
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000          1
0.11111111111111 0.00000000000000 0.00000000000000          2
0.22222222222222 0.00000000000000 0.00000000000000          2
0.33333333333333 0.00000000000000 0.00000000000000          2
0.44444444444444 0.00000000000000 0.00000000000000          2
0.00000000000000 0.11111111111111 0.00000000000000          2
0.11111111111111 0.11111111111111 0.00000000000000          2
0.22222222222222 0.11111111111111 0.00000000000000          2
0.33333333333333 0.11111111111111 0.00000000000000          2
0.44444444444444 0.11111111111111 0.00000000000000          2
-0.44444444444444 0.11111111111111 0.00000000000000          2
-0.33333333333333 0.11111111111111 0.00000000000000          2
-0.22222222222222 0.11111111111111 0.00000000000000          2
-0.11111111111111 0.11111111111111 0.00000000000000          2
0.00000000000000 0.22222222222222 0.00000000000000          2
0.11111111111111 0.22222222222222 0.00000000000000          2
0.22222222222222 0.22222222222222 0.00000000000000          2
0.33333333333333 0.22222222222222 0.00000000000000          2
0.44444444444444 0.22222222222222 0.00000000000000          2
-0.44444444444444 0.22222222222222 0.00000000000000          2
-0.33333333333333 0.22222222222222 0.00000000000000          2
-0.22222222222222 0.22222222222222 0.00000000000000          2
-0.11111111111111 0.22222222222222 0.00000000000000          2
0.00000000000000 0.33333333333333 0.00000000000000          2
0.11111111111111 0.33333333333333 0.00000000000000          2
0.22222222222222 0.33333333333333 0.00000000000000          2
0.33333333333333 0.33333333333333 0.00000000000000          2
0.44444444444444 0.33333333333333 0.00000000000000          2
-0.44444444444444 0.33333333333333 0.00000000000000          2
-0.33333333333333 0.33333333333333 0.00000000000000          2
-0.22222222222222 0.33333333333333 0.00000000000000          2
-0.11111111111111 0.33333333333333 0.00000000000000          2
0.00000000000000 0.44444444444444 0.00000000000000          2
0.11111111111111 0.44444444444444 0.00000000000000          2
0.22222222222222 0.44444444444444 0.00000000000000          2
0.33333333333333 0.44444444444444 0.00000000000000          2
0.44444444444444 0.44444444444444 0.00000000000000          2
-0.44444444444444 0.44444444444444 0.00000000000000          2
-0.33333333333333 0.44444444444444 0.00000000000000          2
-0.22222222222222 0.44444444444444 0.00000000000000          2
-0.11111111111111 0.44444444444444 0.00000000000000          2
  0.000000  0.000000  0.000000  0.00
  0.000000  0.050000  0.000000  0.00
  0.000000  0.100000  0.000000  0.00
  0.000000  0.150000  0.000000  0.00
  0.000000  0.200000  0.000000  0.00
  0.000000  0.250000  0.000000  0.00
  0.000000  0.300000  0.000000  0.00
  0.000000  0.350000  0.000000  0.00
  0.000000  0.400000  0.000000  0.00
  0.000000  0.450000  0.000000  0.00
  0.000000  0.500000  0.000000  0.00
  0.000000  0.500000  0.050000  0.00
  0.000000  0.500000  0.100000  0.00
  0.000000  0.500000  0.150000  0.00
  0.000000  0.500000  0.200000  0.00
  0.000000  0.500000  0.250000  0.00
  0.000000  0.500000  0.300000  0.00
  0.000000  0.500000  0.350000  0.00
  0.000000  0.500000  0.400000  0.00
  0.000000  0.500000  0.450000  0.00
  0.000000  0.500000  0.500000  0.00
  0.000000  0.450000  0.500000  0.00
  0.000000  0.400000  0.500000  0.00
  0.000000  0.350000  0.500000  0.00
  0.000000  0.300000  0.500000  0.00
  0.000000  0.250000  0.500000  0.00
  0.000000  0.200000  0.500000  0.00
  0.000000  0.150000  0.500000  0.00
  0.000000  0.100000  0.500000  0.00
  0.000000  0.050000  0.500000  0.00
  0.000000  0.000000  0.500000  0.00

泛函采用PBE泛函，POSCAR如下：
CONTCAR\(24)\(0\0\1)\(2)
1.00000000000000
19.1051006317000009 0.0000000000000000 0.0000000000000000
   9.5509914076999998 16.5604868196000012 0.0000000000000000
   0.0000000000000000 0.0000000000000000 30.0037994384999998
C N H
30 14 12
Direct
  0.0417076001801744  0.4154280372617462  0.0001018238467383
  0.0420936196482070  0.5425339008946424  0.0000994197206869
  0.0845773349132703  0.4575757301458950  0.0001039743727673
  0.1737222005447406  0.4129490770177835  0.0000535070645863
  0.2908480376389823  0.2906909660550413  0.0000150044924445
  0.2909730598934772  0.4180308362936120  0.0000175020628674
  0.4153526137699910  0.0418423823851697  0.0000859721902123
  0.4131285451747622  0.1735858023164536  0.0000451437349749
  0.4183672299306274  0.2906657560457381  0.0000219501144899
  0.4133509553652350  0.4128707820771709  0.0000561847823825
  0.4571156503752271  0.5845678954188682  0.0001029352148596
  0.4572833399511666  0.9580690638651885  0.0000873317798914
  0.4576876405020340  0.0845187076571420  0.0000887784251901
  0.4579038006914520  0.4574765423783880  0.0001037993197530
  0.5421255117653029  0.5424709454110337  0.0001065179326154
  0.5422922487030548  0.9154861446979029  0.0000888336508822
  0.5426993593105581  0.0419340843218196  0.0000833822621395
  0.5429154539312504  0.4153751582486043  0.0000991858184499
  0.5846170908329452  0.4575128249797082  0.0000997699438405
  0.5866589137550483  0.5871001928101857  0.0000560874845915
  0.5816144394309205  0.7093255264412406  0.0000195120765838
  0.5868428234678637  0.8264162504719172  0.0000449402908953
  0.5846309983862117  0.9581623060227196  0.0000828130203456
  0.7090199843524901  0.5819697802364487  0.0000176070725669
  0.7091235080036071  0.7093194278087982  0.0000150977309092
  0.8262550172922294  0.5870761410912128  0.0000550642873965
  0.9153979013977935  0.5424615858982743  0.0001062869054288
  0.9578786117706426  0.4575066645341986  0.0001006836554537
  0.9582631132676990  0.5846113546892814  0.0001031557412715
  0.4154144143727014  0.5424309580124790  0.0000994122163584
  0.2102632217199506  0.3317486541416784  0.0000336601338808
  0.2103964338460536  0.4575376557462185  0.0000327879265059
  0.3318725411099633  0.2101650256773057  0.0000246664896482
  0.3333968772804786  0.3331259192953385  0.0000073100759761
  0.3320948417900679  0.4574917557568279  0.0000319555684511
  0.4578181565172045  0.2101518518676444  0.0000343551360724
  0.4579542751363121  0.3316741729367574  0.0000431591506118
  0.5420402845619021  0.6683011014762704  0.0000379884687072
  0.5421566589009258  0.7898429222117239  0.0000335294521079
  0.6679145977545973  0.5424940302414736  0.0000335330016524
  0.6665850003161599  0.6668750239421717  0.0000070932977916
  0.6680956155311224  0.7898439490389449  0.0000240916168505
  0.7897070049456384  0.6682743219479171  0.0000348070116026
  0.7895927533851181  0.5424771412616634  0.0000330352374982
  0.3494985510866794  0.0758048445539284  0.0000415667319335
  0.4254692744769642  0.9240315756864238  0.0000465785280862
  0.5745148584224045  0.0759737288746642  0.0000385666864753
  0.6504845442764559  0.9242040977649554  0.0000381021595418
  0.0755095106393907  0.3496148370438604  0.0000574423557677
  0.0762812643092309  0.5741970275474758  0.0000487108866969
  0.4250465734423644  0.6503849626761993  0.0000584716134590
  0.5749821747342333  0.3495561155967982  0.0000503292860027
  0.6504642343348362  0.4259024570240390  0.0000491853417861
  0.9236839441343315  0.4258494858426025  0.0000497793903215
  0.9244561478725648  0.6504278808210773  0.0000586340009379
  0.3495697258553950  0.5740346585373940  0.0000489832401197

  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

计算老是出现aborting loop because EDIFF is reached，然后就停止计算了。

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1楼 2018-06-08 16:09:47

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

dj20516

铜虫 (正式写手)

应助: 5 (幼儿园)
金币: 1215.4
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帖子: 356
在线: 50.9小时
虫号: 3707430
注册: 2015-03-03
性别: GG
专业: 凝聚态物性 II ：电子结构

你的IBRION不是2嘛，是不是这个原因啊，改成-1试试？

发自小木虫Android客户端

赞一下

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2楼2018-06-08 21:38:51

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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