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【求助】vasp反铁磁和铁磁计算
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版友们好，我想计算体系的AFM和FM磁性，过程是这样： 1. 关闭自旋，对含磁性原子的体系进行优化，得到最优结构； 2. 对磁性原子设置磁矩，打开自旋，分别进行AFM和FM计算。 现在出现的是问题：AFM计算得到的结果是FM（两个磁性原子的磁矩都是正值），而FM计算得到的结果却是一个为正值，一个是接近0的负值。这是什么原因引起的？求指点。下面是我的INCAR和POSCAR文件： ====================== INCAR文件 NWRITE = 1 PREC = A ISTART = 0 ICHARG = 2 ISPIN = 2 MAGMOM = 102*0 1*3 1*3 2*0 # LNONCOLLINEAR = F # LSORBIT = F # INIWAV = 1 # LASPH = F # METAGGA= F # Electronic Relaxation 1 ENCUT = 400.0 eV # ENINI = 400.0 NELM = 60 NELMIN= 6 NELMDL= -4 EDIFF = 1E-5 # LREAL = .F # LCOMPAT= F # LREAL_COMPAT= F # GGA_COMPAT = T # VOSKOWN= 1 # ROPT = 0.00000 0.00000 0. # NBANDS = 128 # IALGO = 38 # GGA=91 ALGO = V # LDIAG = T # PAW control tag, page 80 # LMAXPAW = -1 LMAXMIX = 4 # ENAUG = 605.4 eV ADDGRID = T # Ionic relaxation EDIFFG = -0.02 # NSW = 0 # NBLOCK = 1 # KBLOCK = 100 IBRION = -1 ISIF = 2 POTIM = 0.1 # TEBEG = 0.0; # TEEND = 0.0 # SMASS = -3.00 # PSTRESS= 0.0 # POMASS = 52.00 65.39 16.00 # ZVAL = 6.00 12.00 6.00 # RWIGS = 1.00 1.00 1.00 # NUPDOWN= 0 #for AFM? DOS related values: # EMIN = -10.00 # EMAX = 15 # NEDOS = 800 ISMEAR = 0 SIGMA = 0.01 # Mixing tag page 73 on manual # IMIX = 4 AMIX = 0.20 BMIX = 0.0001 AMIX_MAG = 0.8 BMIX_MAG = 0.0001 MAXMIX= 40 # AMIN = 0.10 # WC = 1000 # INIMIX= 1 # MIXPRE= 1 # Write flags LWAVE = T LCHARG = T LORBIT = 12 # LVTOT = F # LELF = F ===========分割线============ POSCAR文件 random 1.00000000000000 8.3497551561763235 -0.3253881470543290 1.0753323205158229 0.0000000000000000 9.7543684019009262 3.2766440598472211 0.0000000000000000 0.0000000000000000 13.1389999389648438 36 54 6 6 2 2 Direct 0.9931080483268957 0.7172663804352624 0.4990934094028248 0.8118179514337953 0.8951039128398079 0.4086395611127358 0.5156637859910234 0.8516275238624189 0.4415849346687040 0.2769432881265459 0.6854721459760356 0.5366631983946633 0.1794031994694336 0.4517411318082978 0.6493951566491347 0.3745896479155988 0.2904006080241146 0.7529440673208256 0.4282844053533026 0.0566797627678994 0.0849351870209105 0.3983834061610381 0.1438044267383560 0.2418635954740438 0.5478307804465601 0.3542323394413245 0.2351464527099836 0.7321390149071334 0.5609290398549831 0.1232958392848857 0.8814604381790119 0.6938510728320750 0.9403363221724845 0.8843325805879090 0.5983483148854774 0.7874023187796126 0.7688077953442161 0.9902799037647796 0.5898653761511028 0.9771592652113554 0.8205730958399329 0.6306429690187301 0.1702085136989027 0.8276456708776792 0.7582221658433639 0.2820242424959929 0.9568019992639663 0.8717842224353589 0.2360410550420653 0.1264428390798713 0.9695290389665630 0.0092140723353111 0.2856438043537111 0.9307412014847003 0.9989939980991949 0.3210496291751710 0.4950746772176942 0.1540056558865288 0.1207952761936397 0.5845764106716516 0.4512956993952315 0.1239800763697048 0.5371751767244390 0.7122701770133659 0.2667306633959754 0.4293159005333038 0.8360460850874105 0.5130092561718982 0.3526289266541767 0.6602079333596222 0.6929859982153275 0.2625445267491955 0.5858964596967624 0.9402408974689394 0.9132626165013420 0.5897370131229991 0.8588163906440514 0.7563923931659531 0.4382287240591225 0.6474803999825411 0.7675882144290043 0.2561828265642774 0.4417907038652231 0.8871034448433903 0.1062737493795254 0.3181164781619046 0.0717110739450888 0.1099103109568986 0.4203669565767569 0.2197138313014051 0.2145165317914319 0.0219577141383809 0.4079584991836498 0.0043920580015850 0.1915447412962479 0.3649512157641581 0.8214930485822123 0.1872991529192234 0.2309373062295421 0.6993552740802471 0.0246777732352754 0.1473717084802999 0.7371666141339972 0.8313542793288988 0.0681642257445958 0.9968751932512347 0.7146130724758919 0.0767145032528731 0.6340773846827261 0.5472687352865009 0.6030839850434191 0.8015223839986874 0.5736829649782251 0.5915347030011873 0.8637089656556469 0.6992583533523842 0.5175394336673591 0.7604254215333413 0.7982222539015638 0.4656384569336467 0.5947548750030194 0.7748734074016852 0.4840084472492876 0.5290536325352306 0.6466563264157514 0.5522689506504435 0.3602950671902221 0.6085232291479770 0.5730910338945137 0.3071617734352756 0.4789472780308017 0.6344329780827280 0.4180752189589825 0.3750235738402878 0.6792948030580206 0.6658880195306551 0.3510268894657855 0.9766159200124491 0.5909326338559495 0.2228470883114397 0.9850129762422455 0.4876844407785512 0.1534108975237203 0.0789398615640877 0.4751272627694121 0.2016281365983659 0.1681451898848820 0.5579199479873651 0.3195148025765420 0.1646362799391241 0.6534144874975709 0.3984234088908210 0.0680743503792058 0.7363793175033990 0.5232921510560260 0.0542546084534692 0.8193232427374753 0.5960296302447148 0.9543618515405612 0.8218068278106472 0.5446270700220452 0.8676715203786785 0.9314642428141511 0.0883247059955110 0.7820316892481998 0.8290116742767921 0.0908714144816969 0.7022659116969550 0.8464617183448055 0.9917538617615236 0.6498877630758315 0.9659801687274268 0.8963127988310333 0.6728662640233765 0.0730844060594222 0.8990583432151098 0.7452329860047158 0.0604001054535459 0.9970064005379271 0.7989711940642650 0.1756043527369044 0.0174763190019291 0.8652465898943476 0.1506393535797130 0.1111182685487364 0.9183419863016837 0.0082755795532918 0.1905166258384199 0.9107494518570221 0.3777886053732544 0.4554896201661833 0.3869282030577423 0.2053297842275654 0.4460051885800738 0.4024034865419210 0.1291017747511631 0.3247274131801774 0.4771576249651730 0.2162695305866009 0.2137753854226645 0.5291766316831215 0.3850229183634539 0.2201898171468244 0.5110704639668313 0.4671297938830321 0.3417338553971589 0.4382211008076453 0.6405134573228466 0.3570332686290030 0.4298460281089191 0.7073546759462204 0.4908345048578582 0.3636249826228948 0.6101711552943030 0.5921577717379094 0.3126629375715027 0.3466482416374177 0.6508868477496250 0.0293533514514124 0.4364559318783776 0.7721523453098200 0.0236894089292861 0.5215435341309416 0.8443961865872964 0.9229277907449855 0.5208536831825583 0.7987368580062153 0.8328276417404297 0.4365807488800968 0.6811901815657393 0.8383036936110599 0.3472358663833148 0.6043742848647682 0.9379680861778041 0.2574259306871767 0.4815762315269083 0.9547333236880817 0.1743612644250092 0.4139378193725278 0.0552136189053059 0.1768603407344642 0.4693456859510761 0.1400316173900862 0.0605471188372846 0.9239631721843935 0.2140927017212917 0.1636143617170021 0.9235249715211893 0.2927160300553169 0.1399391818460032 0.0222881952781577 0.3459218353726996 0.0197562206220852 0.1168634132695985 0.3216922214455522 0.9181751892649359 0.1158110924480411 0.2461939361984022 0.9363227887162822 0.0177055095430347 0.1921120674135892 0.8211429966696215 0.9966887038208725 0.1249727771269633 0.8407890487347345 0.8831018553878422 0.0831787182943486 0.9778891875578068 0.8022743818517739 0.1059194175925953 0.5806961229097922 0.4147707060854202 0.6682482552655102 0.7475572766754652 0.4252156476929017 0.8793131580672835 0.9163722248433928 0.1940194280101650 0.8274876430034581 0.4473721667884050 0.5756446192672442 0.3198541544802183 0.2607517752831825 0.5839301485884150 0.1268055802987362 0.0808515537290830 0.8195117394092009 0.1689253624202465 0.8922158748624867 0.4777674889429377 0.6496950101262442 0.6176509753302639 0.1783117479184213 0.8975281961638615 0.7255590798732570 0.1931492933770826 0.6804837533959969 0.1278110214442734 0.5502481283733260 0.3476171513241297 0.4339630716185070 0.8088281621983171 0.1112886621799305 0.2736326832815195 0.8303678049056984 0.3152988761399413 0.5597666301287347 0.2754951214739094 0.5921746271272212 0.7983954208608068 0.0777343171891260 0.9623179840781546 0.7564943937347053 0.3341757251908817 0.7600651623973746 0.2764420338332343 0.6973712098704823 0.2368018627599326 |
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2楼2011-04-10 16:35:12
3楼2011-04-11 09:51:11