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算过渡态后算振动频率2天无结果 已有2人参与
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请教大佬，异质结吸附一个原子后，过渡态算2天无结果，一共有51个原子，其中异质结50个，吸附一个原子，INCAR如下 ISTART=0 ICHARG=2 ISPIN =2 PREC = Accurate ENCUT = 500 ALGO = Fast EDIFF = 1E-05 NELM = 100 #NELMDL=-5 ISMEAR = 0 SIGMA = 0.05 ISIF = 2 IBRION =5 POTIM=0.015 NPLANE-.T. NFREE=2 ISYM=0 NSW = 1 EDIFFG = -0.05 GGA=PE IVDW=11 NCORE=4 KPAR=2 LCHARG=.FALSE LWAVE=.FALSE LELF=.FALSE LVTOT=.FALSE LVHAR=.FALSE LREAL = .FALSE. POSCAR是过渡态算后的CONTCAR复制而来，如下 0.2268889973434653 0.1042727748518644 0.5409540830982564 0.1235448108710102 0.2253327443294850 0.5010483352164528 0.5652976653022321 0.1098416103507276 0.5368636898386043 0.4488656108221818 0.2234482677555718 0.4994829235094684 0.8907363584505816 0.1092932653758965 0.5373205160986032 0.7822873237741135 0.2177382762234288 0.4934265673527634 0.2095451395544927 0.4307197723968201 0.5491755556044424 0.1257723659845666 0.5510686988215525 0.5012889705566366 0.5716099392723919 0.4284149400151875 0.5471461736037924 0.4494789600981264 0.5505478632073704 0.5197144761021164 0.8901858127342734 0.4347280258564936 0.5368629242058844 0.7765751640606595 0.5511611434155341 0.4994832124803565 0.2259021651047490 0.7741195924840767 0.5413753342072027 0.1160821366727660 0.8839429080400620 0.4985313382017864 0.5693017788880894 0.7904721913079840 0.5491796462198906 0.4489580724633839 0.8742493118444301 0.5012918859592759 0.8957532206520824 0.7731345296542642 0.5409549912130558 0.7746867547598910 0.8764742131465866 0.5010516251383237 0.0860406011155419 0.1733114196565424 0.3801231028516980 0.1652434041708020 0.0887393626020767 0.3804657978251242 0.3310543061104170 0.1684475138834287 0.3805316608428413 0.4148862546987004 0.0849961236298071 0.3814033703859039 0.5768438123968522 0.1638896723789074 0.3824887934259706 0.6613477976418736 0.0851675579957103 0.3806470451344239 0.8267861469469082 0.1732482474741346 0.3809220443488357 0.0806740009811548 0.4186878453385035 0.3774905420161545 0.1638017456776737 0.3347836890371809 0.3766539452248949 0.3265150273460904 0.4139226164806473 0.3730523623554305 0.4114643893556149 0.3341041853565301 0.3777188375095264 0.5771202426695581 0.4229135785984113 0.3797784091603660 0.8361453255067559 0.4231921401512224 0.3824890845736917 0.9148645857672904 0.3386856820502828 0.3806483696534926 0.0769760257116658 0.6640658864682862 0.3795712947842986 0.1606420854347093 0.5842116789217897 0.3767071444739969 0.3268843357671116 0.6731504504071708 0.3733314746133374 0.5861125931699576 0.6735200569320625 0.3730477059621151 0.6659291115148278 0.5885691659606707 0.3777165944525720 0.8315868443551651 0.6689802820352568 0.3805302163527813 0.9150346857074254 0.5851451907827325 0.3814034921075944 0.0769123957713163 0.9231213062804926 0.3809094294251025 0.3359696940648922 0.9230605905263810 0.3800757959148757 0.4158214662628694 0.8393920938307318 0.3767055575653657 0.5813470384320780 0.9193623969036580 0.3774877289790126 0.6652495086998798 0.8362322562440525 0.3766496495503802 0.8267248804144103 0.9139946915150787 0.3801206856357098 0.9112941074537488 0.8347892451539209 0.3804643074865339 0.1631419057069863 0.8368915278810718 0.3798947789263991 0.4126237459314694 0.5874073067863463 0.3656659131838609 0.6633100098882849 0.3367218545634785 0.3833705319256353 0.9130077796892238 0.0870255264022433 0.3811267097209310 0.4350540600658022 0.5650521322450075 0.4369787358929500 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 请教一下，是不是哪里出了问题，一直算不出频率呢 |
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