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刚开始学这个东西，不大能搞懂哪里出错了。能麻烦您帮忙看一下嘛？OUTCAR写的这个对称性和我给的高对称点的路径不能对上，我给出的是原包的高对称点。
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 27 2019 14:10:10) complex
executed on LinuxIFC date 2023.12.05 18:45:19
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORES_PER_BAND= 8 cores, 8 groups
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
Static calculation
charge density and potential remain constant during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
no mixing
using additional bands 46
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
WARNING: stress and forces are not correct
(second derivative of E(xc) not defined)
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.03
maximum and minimum number of plane-waves per node : 7353 7244
maximum number of plane-waves: 58580
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 26
IXMIN= -25 IYMIN= -25 IZMIN= -26
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 2626912. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1595139. kBytes
fftplans : 9690. kBytes
grid : 18168. kBytes
one-center: 360. kBytes
wavefun : 973555. kBytes
INWAV: cpu time 0.0000: real time 0.0000
initial charge density was supplied:
number of electron 386.9999998 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1376 (set IRDMAX)
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发表于 Post on 2023-12-5 19:20:37