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【求助】请教大家：利用杂化泛函计算固体电子结构的问题。
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在VASP5.2中利用杂化泛函算氧化硅的静态计算, 按照手册的说明一般先是做正常的DFT计算然后再做，得到WAVECAR后再做杂化泛函计算。当我做杂化计算时总出错：提示是： running on 8 nodes distr: one band on 1 nodes, 8 groups vasp.5.2.2 15Apr09 complex POSCAR found : 2 types and 9 ions LDA part: xc-table for Pade appr. of Perdew found WAVECAR, reading the header POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 1 ) reading WAVECAR the WAVECAR file was read sucessfully initial charge from wavefunction entering main loop N E dE d eps ncg rms ort internal error in FOCK_ACC: number of k-points incorrect 14 100 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 14 100 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 14 100 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 14 100 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 14 100 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 14 100 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 14 100 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 14 100 2 2 2 从提示看是不是我的K网格选择有问题，我选用的是5x5x4的MP取点，这个K点的选取在做正常DFT计算中，没有问题的。这里14应该是指不可约的K点数目，我查看了OUTCAR, 但是用于杂化泛函处理的K点有100个。 大家 有没有做过类似计算的经验啊，谢谢指教啊。 下面是我的INCAR和KPOINTS .................................... SYSTEM = SiO2-Primitive Cell Start parameter for this run: ISTART = 1 ICHARG = 2 NWRITE = 2 ISPIN = 2 Electronic Relaxation ENCUT = 540 NELM = 100 EDIFF = 1E-05 LREAL = .FALSE. Ionic Relaxation EDIFFG = -0.03 Stopping-Criterion for IOM (HF-FORCE) NSW = 0 IBRION = -1 ISIF = 2 POTIM = 0.5 LHFCALC = .TRUE. HFSCREEN = 0.2 NBANDS = 40 ALGO = All TIME = 0.4 ENCUTFOCK = 0 NKRED = 2 DOS related values: ISMEAR = 0 SIGMA = 0.1 Write flags LWAVE = .TRUE. LCHARG = .TRUE. ............................................... Auto 0 M-K 5 5 4 0 0 0 |
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2楼2010-01-06 01:42:29
aylayl08
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3楼2010-01-07 15:50:51
happyjwx
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