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[求助]
烧绿石色散曲线虚频，求大神指导
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用的是DPFT+phonopy POSCAR 227 10.5180000000000 0.9910330477770712 0.0000046877081529 0.0000045908099017 0.0000046249782642 0.9910330529463794 0.0000042931272587 0.0000046298586953 0.0000048728411833 0.9910331946742411 La Ti O 16 16 56 Direct 0.5000000003194939 0.4999999998800764 0.5000000004083356 0.5000000023857027 0.0000000024087114 0.0000000031903061 0.0000000047624783 0.5000000040297651 0.0000000045017491 0.0000000028647936 0.0000000019781089 0.5000000027129361 0.2499999958838694 0.7499999968112842 0.0000000036047602 0.2499999973521935 0.2499999970237524 0.5000000026428832 0.7499999986695064 0.0000000022709028 0.2499999977471398 0.7499999980405750 0.5000000012970177 0.7499999977583173 0.0000000043749874 0.2499999948938977 0.7499999964230435 0.5000000022676699 0.2499999977977463 0.2499999980401584 0.2499999965953229 0.5000000025925094 0.2499999972271685 0.7499999969025389 0.2499999958243983 0.0000000040938962 0.7500000000301911 0.7499999995486341 0.5000000002398162 0.2499999960788628 0.0000000027129739 0.7499999973299938 0.0000000029482144 0.7499999973592067 0.2499999969734431 0.5000000006978618 0.7499999989721848 0.7499999991898731 0.0000000003597923 -0.0000000001402068 -0.0000000000926390 -0.0000000007843032 0.5000000005226520 0.4999999997015037 0.5000000008963545 -0.0000000011544423 0.4999999987382152 0.4999999993466975 0.5000000019256028 -0.0000000028970010 0.7499999992208467 0.2500000017873795 0.5000000002175427 0.7499999981093881 0.7500000012711961 -0.0000000015404304 0.2500000019829406 0.5000000014805064 0.7499999996402261 0.2500000003752919 0.0000000008503994 0.2499999982863747 0.7499999975815294 -0.0000000024428949 0.7500000003226400 0.5000000001255872 0.7500000009690947 0.2500000000311622 -0.0000000018365885 0.7500000011349154 0.7499999988202496 0.2500000010175379 0.7499999998543105 0.5000000015198933 0.2500000000058862 0.2500000004934287 0.0000000008385043 0.7500000010165165 0.5000000002797056 0.2500000036595788 0.5000000001602566 0.2500000025428020 0.7499999992358932 0.0000000016070129 0.2500000010388173 0.2499999995752705 0.3224929166606545 0.1249966581574418 0.1249966380460253 0.3224929163001186 0.6249966570024477 0.6249966384087559 0.8224929160510512 0.1249966574279002 0.6249966384201431 0.8224929156301038 0.6249966579833662 0.1249966372144766 0.4275000988068887 0.1250001889552602 0.6250001915164678 0.9275000983313807 0.6250001880904881 0.6250001914622858 0.9275000977230136 0.1250001887679441 0.1250001911626789 0.1249966530041636 0.3224929164189868 0.1249966449375185 0.1249966523662375 0.8224929155753226 0.6249966450084234 0.6249966530807446 0.8224929151180553 0.1249966446895044 0.6250001838271915 0.4275000997226174 0.1250001840348874 0.6250001845675176 0.9275000997194316 0.6250001850791884 0.6249966528158365 0.3224929158746176 0.6249966451655408 0.1249966405065596 0.1249966520604538 0.3224929158068559 0.1249966401600436 0.6249966513295222 0.8224929143332488 0.6249966404639749 0.1249966521358555 0.8224929148313265 0.1250001939758320 0.6250001915984678 0.4275000948638110 0.1250001937459266 0.1250001921684011 0.9275000944159543 0.6250001943580384 0.6250001918572662 0.9275000947963524 0.6249966399931819 0.6249966522774857 0.3224929150469067 0.8749998158639969 0.5724999003907133 0.3749998154964967 0.8749998151447532 0.0724999010409085 0.8749998149042457 0.8750033468448990 0.6775070826519723 0.8750033551661489 0.3750033476181749 0.1775070837221882 0.8750033543672745 0.3750033476239754 0.6775070837075661 0.3750033548189468 0.3749998166403543 0.0724999003899640 0.3749998161408244 0.0724999016291056 0.3749998117698067 0.3749998094381935 0.0724999024030379 0.8749998107536413 0.8749998081395404 0.1775070838659257 0.8750033418930402 0.3750033624253631 0.6775070836596806 0.8750033421634945 0.8750033616317805 0.6775070836753568 0.3750033422809384 0.3750033618592775 0.5724999022216433 0.3749998112253486 0.8749998086613620 0.8750033591819709 0.3750033484681948 0.1775070842160550 0.3749998066736287 0.3749998083395445 0.0724999052834888 0.8749998052698460 0.8749998072456803 0.0724999056621460 0.3749998060490847 0.8749998078324217 0.5724999059854490 0.8750033594037860 0.8750033475009477 0.6775070849468350 0.5724999015111555 0.8749998112804980 0.3749998089795636 0.1775070832798415 0.3750033428272920 0.8750033616910842 0.3749998157530237 0.5724999001760455 0.8749998150967411 0.8750033468746264 0.1775070838959627 0.3750033559465820 0.8749998056730334 0.3749998076713931 0.5724999059080280 0.3750033603032042 0.8750033475292756 0.1775070852598133 0.3750033598457020 0.3750033476513774 0.6775070855580083 0.1250001842485011 0.4275000992276968 0.6250001850158476 0.1250001838887003 0.9275000990974831 0.1250001845373218 0.4275000985963830 0.6250001883764379 0.1250001913432826 0.6250001945446542 0.1250001925312793 0.4275000944030698 0.3750011321891616 0.3750011324835222 0.3750010975435710 0.3750011320333188 0.8750011313366072 0.8750010964240197 0.8750011300676123 0.8750011310184108 0.3750010973722656 0.8750011308596790 0.3750011322806628 0.8750010967167883 0.1249988674624060 0.6249988673980712 0.1249989015640376 0.6249988694080540 0.6249988677082396 0.6249989038396863 0.6249988695185232 0.1249988691646539 0.1249989016895942 0.1249988684457326 0.1249988689129503 0.6249989045861107 KPOINTS A 0 M 2 2 2 0 0 0 INCAR(优化） SYSTEM = La2Ti2O7 ISTART = 0 ICHARG = 2 ISMEAR = 0 SIGMA = 0.05 ISYM=0 ENCUT=400 PREC=Accurate EDIFF=1E-8 EDIFFG=-1E-6 IBRION=2 POTIM=0.02 GGA=91 VOKOWN=1 ISIF=3 NSW=2000 LAECHG=.TRUE. LREAL= Auto INCAR(DFPT） SYSTEM = La2Ti2O7 PREC=Accurate ENCUT=400 IBRION=8 NELMDL=-5 NSW=1 POTIM=0.2 EDIFF=1E-8 IALGO=38 ISMEAR=0; SIGMA=0.2 #LREAL=Auto LREAL=.FALSE. ADDGRID=.TRUE. LWAVE=.FALSE. LCHARG=.FALSE.  1.png |
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