如題，先進(jìn)行關(guān)閉自旋軌道耦合的共線的scf計(jì)算后，得到CHGCAR和WAVCAR，然后設(shè)置ICHARGE=11，計(jì)算非自洽時(shí)候，總出現(xiàn)錯(cuò)誤，提示為：
running on 64 nodes
distr: one band on 1 nodes, 64 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR O Fe Bi
POSCAR found : 3 types and 10 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
number of k-points has changed, file: 19 present: 125
trying to continue reading WAVECAR, but it might fail
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...( 1 )
reading WAVECAR
reading wavefunctions of collinear run, up
reading wavefunctions of collinear run, down
the WAVECAR file was read sucessfully
charge-density read from file: BiFeO3
magnetization density read from file 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
就是K點(diǎn)數(shù)變化，出現(xiàn)問(wèn)題。不管第一步有沒(méi)設(shè)置ISYM=0,第二步的計(jì)算的K點(diǎn)數(shù)都和第一步不一樣，所以總是出現(xiàn)問(wèn)題。只有第二步計(jì)算不讀取波函數(shù)和電荷密度，計(jì)算才可以進(jìn)行下去。
[ Last edited by zhang668 on 2010-12-2 at 22:21 ] |
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