Error reading WAVECAR in non-collinear calculations

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Error reading WAVECAR in non-collinear calculations

Postby deepashri » Wed Feb 14, 2018 6:17 am

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.
deepashri
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Posts: 12
Joined: Wed Jan 30, 2013 6:36 am

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