My Community

Dear Users,

I am trying to perform non-collinear calculations on a 2-D sheet (z-direction is vacuum). As per the user-guide, I am first doing a non-magnetic run and moving on to the non-collinear calculations. My POSCAR contains 30 atoms with 3 different species, out of which 6 atoms are magnetic. Following are the INCAR files that I am using,

######################################
SYSTEM = 2D-sheet
ISTART = 0
INIWAV = 1
NWRITE = 2
LWAVE = .TRUE.
PREC = medium
EDIFF = 1.0E-5
EDIFFG = -0.01
NGX = 64
NGY = 32
NGZ = 90
NGXF = 112
NGYF = 54
NGZF = 150
ISMEAR = 0
SIGMA = 0.001
ICHARG = 2
LCHARG = .TRUE.
ISYM = 1
NELMIN = 4
NELM = 150
NELMDL = 0
IBRION = -1
NSW = 0
POTIM = 0.3
IALGO = 38
LDIAG = .TRUE.
LPETIM = .FALSE.
LREAL = .FALSE.
LORBIT = 1
NPAR = 4
NSIM = 16
LPLANE = .TRUE.
LELF = .FALSE.
IVDW = 11

####################################################

SYSTEM = 2-D sheet
ISTART = 2
INIWAV = 1
NWRITE = 2
LWAVE = .TRUE.
PREC = medium
EDIFF = 1.0E-5
EDIFFG = -0.01
NGX = 64
NGY = 32
NGZ = 90
NGXF = 112
NGYF = 54
NGZF = 150
ISMEAR = 0
SIGMA = 0.001
ICHARG = 2
LCHARG = .TRUE.
ISYM = 1
NELMIN = 4
NELM = 150
NELMDL = 0
IBRION = -1
NSW = 0
POTIM = 0.3
IALGO = 38
LDIAG = .TRUE.
LPETIM = .FALSE.
LREAL = .FALSE.
LORBIT = 1
NPAR = 4
NSIM = 16
LPLANE = .TRUE.
LELF = .FALSE.
IVDW = 11

LNONCOLLINEAR=.TRUE.
MAGMOM = 36*0 36*0 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1

###################################################################################

But with LNONCOLLINEAR=.TRUE., I get following error,

found WAVECAR, reading the header
number of bands has changed, file: 168 present: 308
trying to continue reading WAVECAR, but it might fail
number of k-points has changed, file: 32 present: 64
trying to continue reading WAVECAR, but it might fail
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
reading WAVECAR
ERROR: while reading WAVECAR, plane wave coefficients changed 46062
23031

##########################################################################

I have performed the same job without fixing NGX, NGY, NGZ etc. I have also tried changing ISTART flag from 2 to 1, but the same error persists. Could you please tell me where am I going wrong with these calculations?

Thanking you,
Deepashri.

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