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[求助]
没有生成文件DIMCAR或DIMCAR里面没有数据
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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 0.3145331501110726 0.6109797721622704 0.0856650891015182 0.7667929573374156 0.8802527614649512 0.1120105359993787 0.6854668498889274 0.6109797721622704 0.4143349108984813 0.2332070426625847 0.8802527614649512 0.3879894640006212 0.2113144448761016 0.6194660778906185 0.3426899566833660 0.7327517504459224 0.8690238820441724 0.3602340688796830 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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2楼2015-04-20 09:31:32
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3楼2017-06-01 21:15:21