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constraint spin direction fails

Posted: Tue Jul 24, 2012 9:50 pm
by ktao
Hi, all,

I want to constraint the spin direction of atoms in a cluster to different directions, however, finally, the spin direction of atoms change to another direction. In other words, the constraint fails. Could anyone give me some suggestions?

My input file is following:

ISTART = 0
NWRITE = 2 : verbosity

ICHARG = 11

ENCUT = 400

# EMIN = -13.2
# EMAX = 3.8
# NEDOS = 1001

ADDGRID = .TRUE.

PREC = accurate : accuracy
NELM = 300 : maximum number of SCF iterations
NELMIN = 12 : minimal number of SCF iterations
NELMDL = -6 : number of non-SCF iterations
EDIFF = 1E-7 : criterion for SCF convergence
ISMEAR = 1 : Methfessel-Paxton smearing
SIGMA = 0.01 : sigma for smearing

NPAR = 1

GGA = PE
GGA_COMPAT = .FALSE.
VOSKOWN = 1

ALGO = Normal

ISPIN = 2
MAGMOM = 0 0 12 11.4 3.72 6 0 12 6 -11.4 3.72 6 -7.10 -9.80 6 7.10 -9.80 6 0 0 12 7.10 9.80 6 -7.10 9.80 6 -11.4 -3.72 6 0 -12 6 11.4 -3.72 6 0 0 12

I_CONSTRAINED_M = 1
RWIGS = 1.0
LAMBDA = 100
M_CONSTR = 0 0 1 0.95 0.31 0.5 0 1 0.5 -0.95 0.31 0.5 -0.59 -0.81 0.5 0.59 -0.81 0.5 0 0 1 0.59 0.81 0.5 -0.59 0.81 0.5 -0.95 -0.31 0.5 0 -1 0.5 0.95 -0.31 0.5 0 0 1

LNONCOLLINEAR= .TRUE.

LORBIT = 11

NBANDS = 560 ### 1.5 NBANDS

####################################
# Parameters for SOC
ISYM = 0
LMAXMIX = 6
LSORBIT = .TRUE.
LORBMOM = .TRUE.
SAXIS = 0 0 1

####################################
# Ionic Relaxation
NSW = 0 : maximum number of ionic steps
EDIFFG = -1.0E-2 : maximal residual force in eV/Ang
IBRION = 1 : quasi-Newton optimization
ISIF = 0 : optimize ions, cell shape and volume

Re: constraint spin direction fails

Posted: Tue Sep 10, 2024 2:21 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.

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