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胡耀乔

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 99.5
帖子: 3
在线: 3.1小时
虫号: 2820511
注册: 2013-11-22
专业: 半导体物理

[求助] 没有生成文件DIMCAR或DIMCAR里面没有数据

我在用德州超算机器算dimer 过渡态搜寻时候，没有DIMCAR文件生成。而在用上海超算时候DIMACAR文件里面什么数据都没有，只有这个
Step       Force       Torque       Energy    Curvature       Angle
问问大家是什么原因，附上我的输入文件

INCAR

SYSTEM = Ga-221-dimer
# Start Parameter for this Run
PREC = Normal
ISTART = 0
ICHARG = 2

# Relaxation specifics
ISIF = 2
IBRION=3
POTIM=0.0
ISYM=0
NSW=600
EDIFF=1E-4
EDIFFG=-0.01
PREC=Norm
ISPIN = 2    #There is possibly spin polarization
ISMEAR = -5
LREAL=Auto
LWAVE=.FALSE.
LCHARG=.FALSE.

#Exchange Correlation and Accuracy
GGA = PE
ENCUT = 400

# DIMER PARAMETERS
ICHAIN=2
DdR=0.005
DRotMax=20
DFNMin=0.01
DFNMax=1.0

# OPTIMIZER PARAMETERS
IOPT=2

MODECAR

1.0451991718E-03 -5.6423886575E-02    3.7599005855E-02
-2.3015642011E-03    3.6280975234E-02 -1.1221480169E-02
-3.1321704991E-02    3.5528501359E-02 -4.6785092540E-03
2.8979220104E-02    7.2147554924E-03 -1.0804249521E-02
9.0987743494E-02    1.0404520137E-02 -2.1813968342E-02
-4.9944662073E-02    4.1449917159E-02    3.3362307710E-02
-4.7332799582E-03 -1.7058049409E-02 -5.9627678388E-02
-1.3387262931E-01 -4.5539007778E-02    4.0887467060E-03
-3.6780458257E-02    3.9414948673E-03 -1.2554491962E-03
5.2133731652E-02 -9.7541420702E-02 -2.6398531487E-02
-2.8070433054E-03 -3.0056439695E-02    5.5610720421E-03
-1.0719742170E-02    3.6604070329E-03 -1.8934976034E-02
-2.8068563610E-02    2.8899531817E-02 -1.2235455912E-02
8.7297921677E-02    5.3286376897E-02    1.0186881450E-01
4.1418690985E-02 -1.9070777422E-01 -7.6460470791E-03
-2.8541695376E-02 -2.9702546788E-03 -4.8114160368E-03
-2.6905887479E-03    7.7180502516E-02 -3.6631941594E-02
1.0294421437E-01 -2.5681541511E-02 -5.1653439559E-02
-2.7897274598E-02    5.0554793812E-02    2.7474785320E-02
-2.0990475477E-03    1.0164064103E-03    5.1894928669E-02
-2.9448728809E-02 -2.2163217510E-02 -2.7752454522E-02
-1.4695168220E-02    4.3442602068E-02 -5.4608168735E-02
1.0841040480E-02 -3.0133651450E-02    4.0371417858E-02
1.2800578680E-01    1.1857972745E-01    1.4357502342E-01
1.4795790229E-01    1.1694961135E-01 -1.7859771092E-01
-8.4191456753E-02 -5.6083469382E-02 -3.7376713837E-02
-2.7901876313E-02    3.1021109530E-02 -2.6524314083E-02
-2.0296923530E-02 -1.9564504585E-02    2.2402562048E-02
-1.7486672898E-02 -3.8931602709E-02 -1.0744239575E-01
-2.2643107264E-02    6.8657986821E-02 -1.1958113197E-02
8.6322273278E-02 -3.9305514134E-02    2.4879502626E-02
-1.1866541071E-01    1.1199861184E-01 -2.0221936315E-02
-6.2314033518E-02    7.8151969446E-02 -1.2166610707E-02
-4.2405984187E-03 -1.0714211982E-01 -7.5154547637E-02
4.0896228494E-02    1.8798343006E-02    4.5096947467E-02
1.2577346067E-01 -1.5868608037E-01    9.4827134212E-02
3.0639081642E-02 -8.9877910988E-02 -5.9012569159E-03
1.4994006522E-01    3.0829578560E-02 -3.4302584437E-02
-4.5684394721E-02 -7.3118901630E-02    3.7741509382E-02
-4.7734990865E-02    7.0733527554E-02    2.7876106654E-02
-9.5871971080E-02    1.1883394524E-01 -1.1814371588E-01
2.1835872147E-02 -6.3061693455E-02 -5.6500889067E-03
1.5998789035E-01    1.0471005167E-01    1.4075620747E-01
-9.0245074770E-02 -9.8510836599E-02 -4.0899585500E-02
-5.1954923796E-02    2.6559903641E-02    3.3927571125E-02
-1.7383645077E-03    8.8134566624E-02    9.3538025535E-04
4.0094057402E-01 -1.1426184033E-01 -4.6088062993E-01

POSCAR

CIF file
1.00000000000000
   5.0300002097999998 0.0000000000000000 0.0000000000000000
   0.0000000000000000 10.0600004195999997 0.0000000000000000
   0.0000000000000000 0.0000000000000000 10.0600004195999997
Hf O Ga
  16  30 1
Direct
  0.0110576653333045  0.0032752675268964 -0.0016382314980597
  0.0000000000000000  0.2489375899741691  0.2500000000000000
  0.5000000000000000 -0.0009178615771481  0.2500000000000000
  0.5079352723427991  0.2459270475540787  0.0075294511468559
  0.0090835930289113  0.4948261598565764  0.0125524161711200
  0.0000000000000000  0.7640528354720058  0.2500000000000000
  0.5000000000000000  0.5029657151953791  0.2500000000000000
  0.5364155929028135  0.7533552025179429 -0.0016948914508578
-0.0110576653333045  0.0032752675268964  0.5016382314980595
  0.0000000000000000  0.2420735862363214  0.7500000000000000
  0.5000000000000000 -0.0038303628038720  0.7500000000000000
  0.4920647276572006  0.2459270475540787  0.4924705488531441
-0.0090835930289113  0.4948261598565764  0.4874475838288800
  0.0000000000000000  0.7645328812557322  0.7500000000000000
  0.5000000000000000  0.4390600508615485  0.7500000000000000
  0.4635844070971870  0.7533552025179429  0.5016948914508575
  0.2614266141586243  0.1234089830162870  0.1117100180432248
  0.7416374130286884  0.3748163242478968  0.1122772832581233
  0.7385733858413750  0.1234089830162870  0.3882899819567753
  0.2583625869713120  0.3748163242478968  0.3877227167418769
  0.2431527005907370  0.1235597244439886  0.3581579584452711
  0.7556731860377796  0.3720018254998747  0.3548172517654861
  0.7568472994092631  0.1235597244439886  0.1418420415547287
  0.2443268139622208  0.3720018254998747  0.1451827482345140
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  0.7886855551238989  0.6194660778906185  0.1573100433166339
  0.2672482495540777  0.8690238820441724  0.1397659311203170
  0.2344760642593556  0.1398758170927178  0.6058545057751408
  0.7348433764316717  0.3724042374125817  0.6016768876456015
  0.7655239357406443  0.1398758170927178  0.8941454942248592
  0.2651566235683283  0.3724042374125817  0.8983231123543985
  0.2583967228696811  0.1245182266971416  0.8588797266890841
  0.7953664633652856  0.3857061462799807  0.8672496947984041
  0.7416032771303198  0.1245182266971416  0.6411202733109159
  0.2046335366347142  0.3857061462799807  0.6327503052015959
  0.1124583454896960  0.6600290469776349  0.5818024886073357
  0.7362983874423374  0.8765780424590642  0.6039072669915212
  0.8875416545103034  0.6600290469776349  0.9181975113926643
  0.2637016125576629  0.8765780424590642  0.8960927330084788
  0.7753677235560292  0.9033025200370397  0.8618983750333548
  0.2246322764439708  0.9033025200370397  0.6381016249666452
  0.5000000000000000  0.6765114350224333  0.7500000000000000

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