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标题: VASP计算wannier function报错 [打印本页]

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作者
Author: 蓝色的天空    时间: 2022-5-14 12:04
标题: VASP计算wannier function报错

大佬们，

初学wannier90计算，想算Co-N4-C体系中Co的d orbitals占据情况。VASP输出报错：

‘’‘

found WAVECAR, reading the header

  number of bands has changed, file:   224 present:   256

  trying to continue reading WAVECAR, but it might fail

WARNING: stress and forces are not correct

POSCAR, INCAR and KPOINTS ok, starting setup

FFT: planning ... GRIDC

FFT: planning ... GRID_SOFT

FFT: planning ... GRID

reading WAVECAR

random initialization beyond band          224

the WAVECAR file was read successfully

charge-density read from file: metal                                   

magnetization density read from file 1

entering main loop

       N       E                     dE             d eps       ncg     rms          rms(c)

DAV:   1    -0.647860220173E+03   -0.64786E+03   -0.46078E-01  5440   0.147E+00

RMM:   2    -0.647860878558E+03   -0.65838E-03   -0.65830E-03  6436   0.154E-01

RMM:   3    -0.647861020858E+03   -0.14230E-03   -0.14049E-03  7492   0.555E-02

WARNING in EDDRMM: call to ZHEGV failed, returncode =   8  4      4

RMM:   4    -0.647861042986E+03   -0.22128E-04   -0.22106E-04  8088   0.219E-02

RMM:   5    -0.647861045226E+03   -0.22403E-05   -0.22868E-05  6880   0.632E-03

RMM:   6    -0.647861045549E+03   -0.32342E-06   -0.33983E-06  5450   0.283E-03

Calling wannier_setup of wannier90 in library mode

param_get_projections: too few projection functions defined

Error on node 0: examine the output/error files for details

'''

求大佬指点，（vasp6.3.0）

体系一共有 66 C, 4 N 和 1 Co

wannier90.win中num_wann=34, 来自于（5 d orbitals x 1 + 3 p orbitals x4)x2 =34. 2 代表自旋朝上和向下。

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INCAR

=====

ISPIN=2

ISTART= 1

ISIF  = 2

IBRION= -1

POTIM = 0.1

NSW   = 0

ICHARG= 11

NBANDS= 224

ENCUT   = 500 eV

PREC = Accurate

ALGO    = Fast

EDIFFG  = -0.01

EDIFF   = 1E-6

ISMEAR  = 0; SIGMA = 0.05

LREAL   = A

LWAVE   = F

VOSKOWN = 0

NELM=120

LMAXMIN= 4

NSIM=4

LCHARG = F

ISYM=0

LWANNIER90 = TRUE

<span]============

wannier90.win

<span]============

begin projections
Co : dxy;dyz;dxz,dx2-y2;dz2
#C  : px;py;pz
N  : px;py;pz
end projections


# This part was generated automatically by VASP
num_bands = 224
num_wann = 34
begin unit_cell_cart
    14.8087997     0.0000000     0.0000000
    -7.4043777    12.8248096     0.0000000
     0.0000000     0.0000000    31.7992992
end unit_cell_cart
begin atoms_cart
C        0.0046474     0.0040236     7.9498248
C        0.0313113     1.4438757     7.9498248

C       -4.9423376    12.8062289     7.9498248
xxxxxxx
end atoms_cart
mp_grid =     3     3     1
begin kpoints
      0.000000000000      0.000000000000      0.000000000000
      0.333333333333      0.000000000000      0.000000000000
      0.000000000000      0.333333333333      0.000000000000
     -0.333333333333      0.333333333333      0.000000000000
      0.333333333333      0.333333333333      0.000000000000
     -0.333333333333      0.000000000000      0.000000000000
      0.000000000000     -0.333333333333      0.000000000000
      0.333333333333     -0.333333333333      0.000000000000
     -0.333333333333     -0.333333333333      0.000000000000

end kpoints

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作者
Author: Autumn899    时间: 2025-7-16 21:10
你好请问这个报错解决了吗

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