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江山2010木虫 (小有名气)
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[求助]
hse06出错
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最近我在做hse06计算带隙，但是总是出错 INCAR: LPLANE = TRUE NPAR = 32 IALGO = 58 IBRION =-1 NSW = 1 ISMEAR = 0 SIGMA = 0.05 POTIM = 0.5 PREC = Medium EDIFF = 1E-5 EDIFFG = -1E-2 ISPIN = 2 LREAL = A ISYM = 0 ###HSE LHFCALC = .TRUE. HFSCREEN = 0.2 ALGO = All TIME = 0.4 ENCUTFOCK = 0 NKRED = 2 ##### LWAVE = F LCHARG = F NWRITE = 1 kpoints： Input 1 Ronkhorst-Pack 0. 0. 0. 1.0 出错日志： running on 32 nodes distr: one band on 1 nodes, 32 groups vasp.5.2.2 15Apr09 gamma-only POSCAR found type information on POSCAR C N H Fe POSCAR found : 4 types and 33 ions LDA part: xc-table for Pade appr. of Perdew ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Your generating k-point grid is not commensurate to the symmetry | | of the lattice. This can cause slow convergence with respect | | to k-points for HF type calculations | | suggested SOLUTIONS: | | ) if not already the case, use automatic k-point generation | | ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) | | | ----------------------------------------------------------------------------- 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 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 1 2 2 2 internal error in FOCK_ACC: number of k-points incorrect 1 望高手能帮我解决一下！ |
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mousekingadv
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xueht987: 金币+2, 多谢指点！ 2012-05-29 09:10:01
感谢参与，应助指数 +1
xueht987: 金币+2, 多谢指点！ 2012-05-29 09:10:01
3楼2012-05-29 09:07:14