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[求助]
固定C軸 鬆弛A B軸 的方法
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????PAW???????BiFeO3 ????relax??(ISIF=3) ?l?F?w?e(115.5)?????(126)????s9% ?????vasp?????23???}?s??r ???f???{????????????????????λ?? ????????????C?S ????A B?S ????w?e?????? ???????POSCAR?? Fe2 Bi2 O6 1.00000000000000 4.7056534361214437 -0.0473600491087546 2.7444919032575892 (a?S) 1.5539706021362183 4.4419135148306212 2.7444919082264456 (b?S) -0.0674598255581248 -0.0473599951737402 5.4470968385121745 a??b?S ??e????0.98~1.05????s?w?e INCAR???? SYSTEM=BiFeO3_R3C (Fe Bi O) ISTART = 0 ; ICHARG = 2 ISPIN = 2 # spinpolarized calculations ENCUT = 450 PREC = Accurate ISMEAR = -5 ; SIGMA = 0.2 #EDIFF = 1E-5 #EDIFFG = -1E-3 NPAR = 1 MAGMOM = 6 -6 0 0 0 0 0 0 0 0 NSW = 60 IBRION = 2 ISIF = 2 LDAU = .TRUE. #Switches on the L(S)DA+U LDAUTYPE = 2 #Dudarev??s approach to LSDA+U LDAUL = 2 -1 -1 LDAUU = 0 0 0 LDAUJ = 0 0 0 #RWIGS = 1.164 1.635 0.82 ???????????????s????????relax???????? ????????? ????????????????????e??? ???x  ?X?.PNG |
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ApolloYang
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2楼2013-05-13 18:39:49
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