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About spin-orbit coupling: ERROR while reading WAVECAR, plane wave coefficients changed

Posted: Tue Aug 30, 2011 3:07 pm
by gbliu
I want to calculate spin-orbit coupling, taking Si for example.
I follow the procedures in manual which says:
(http://cms.mpi.univie.ac.at/vasp/vasp/LSORBIT_tag.html)
-------------------------------------
* Start with a collinear calculation and calculate a WAVECAR and CHGCAR file.

* Add the tags
LSORBIT = .TRUE.
ICHARG = 11 ! non selfconsistent run, read CHGCAR
LMAXMIX = 4 ! for d elements increase LMAXMIX to 4, f: LMAXMIX = 6
! you need to set LMAXMIX already in the collinear calculation
SAXIS = x y z ! direction of the magnetic field
NBANDS = 2 * number of bands of collinear run
.......
--------------------------------------


What I do has two steps:

1. Do a collinear calculation, using the following INCAR file:
#---------------INCAR collinear------------
system = Si

ISTART=0
ICHARG=2
ENCUT=250
EDIFF=1e-4
ISMEAR=-5

ISPIN=2

LMAXMIX=4
NBANDS=18
ISYM=0
#-----------------------------------------

Run vasp to reach convergence.

2. Add spin-orbit coupling tags to the INCAR file, the changed INCAR file is as follow:
#---------------INCAR lsorbit--------------
system = Si

ISTART=1
ICHARG=11
ENCUT=250
EDIFF=1e-4
ISMEAR=-5

LSORBIT=T
SAXIS=0 0 1

LMAXMIX=4
NBANDS=18
ISYM=0
#-----------------------------------------

However, when I run vasp in the same directory again, error occurs!

#---------------error information-----------------
vasp.5.2.2 15Apr09 complex
POSCAR found : 1 types and 2 ions
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
number of k-points has changed, file: 260 present: 512
trying to continue reading WAVECAR, but it might fail
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
reading WAVECAR
ERROR: while reading WAVECAR, plane wave coefficients changed 678
339

#-------------------------------------------------


THREE QUESTIONS:

1. Why the k-points changed when LSORBIT is set true?
The KPOINS file is all the same.
#-------KPOINTS--------
Auto
0
Gamma centered
8 8 8
0 0 0
#----------------------

2. Why plane wave coefficients changed when LSORBIT is set true?

3. Are there something wrong in my operations?
Or is the method discribed in the manual wrong?
How to do a spin-orbit coupling calculation?

Re: About spin-orbit coupling: ERROR while reading WAVECAR, plane wave coefficients changed

Posted: Wed Sep 11, 2024 2:44 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP