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标题: 报错：WARNING: small aliasing (wrap around) errors must be expected [打印本页]

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Author: Hillary 时间: 2023-7-7 17:23
标题: 报错：WARNING: small aliasing (wrap around) errors must be expected
本帖最后由 Hillary 于 2023-7-7 17:30 编辑

计算新新新新人求助帖：
对沸石的初始结构进行扩胞后（2×3×1），将其中一个Al原子换成过渡金属进行结构优化，出现以下报错：LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop

········
········
········
vasp_std          000000000135AD04  Unknown             Unknown  Unknown
libpthread-2.17.s  00002B2E17A0E5D0  Unknown             Unknown  Unknown
vasp_std          000000000060298D  Unknown             Unknown  Unknown
vasp_std          0000000000C64E58  Unknown             Unknown  Unknown
vasp_std          0000000000C87741  Unknown             Unknown  Unknown
vasp_std          00000000011CFE1A  Unknown             Unknown  Unknown
vasp_std          0000000000409A5E  Unknown             Unknown  Unknown
libc-2.17.so    00002B2E17F3F3D5  __libc_start_main    Unknown  Unknown
vasp_std          0000000000409969  Unknown             Unknown  Unknown
end time is Fri Jul 7 03:00:27 CST 2023
/opt/gridview//pbs/dispatcher/mom_priv/jobs/5929.a620.SC: line 25: syntax error near unexpected token `done'
/opt/gridview//pbs/dispatcher/mom_priv/jobs/5929.a620.SC: line 25: `done'

我的INCAR数据如下所示：
Electronic minimisation
GGA = PE       ! density functional
PREC = Accurate    ! precision tag
EDIFF  = 1E-7       ! criterion to end SCF loop
ENCUT  = 400.0    ! energy cutoff
NELMIN = 5          ! minimum number of SCF-iterations
NSW =  500             ! Number of ionic steps
NELM = 200          ! Number of electronic iterations
EDIFFG =  -0.02    ! Global break cond. for the elec. Ionic-loop
ISIF = 0

DOS related values
ISMEAR = 0          ! Gaussian smearing for big cells

Single point energy calculation
IBRION = 2          ! calculate frequencies
NFREE  = 2          ! use central diffencies
ISYM = 0          ! symmetry switched off
LVDW = .TRUE.

Do not write huge files - restart options
LCHARG = .TRUE.    ! do not write charges
LWAVE  = .TRUE.    ! do not write wavefunction
ISTART = 1          ! do not read previous SCF guess

INSPIN = 2
MAGMOM = 864*0 426*0 5*0 1*8 6*0

LDAU = .T.
LDAUTYPE  = 2
LDAUL  = -1 -1 -1 2 -1
LDAUU  = 0.0 0.0 0.0 2.5 0.0
LDAUJ  = 0.0 0.0 0.0 0.0 0.0

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