Inconsistency in the WAVECAR plane wave coefficients
Posted: Wed Sep 14, 2022 7:46 pm
I am presently doing calculations on a ferrous material which i suspect to exhibit non-collinear magnetic ordering.
My approach is standard fare; i calculated a non-magnetic ground state (ISPIN = 1), and used this WAVECAR and CHGCAR as the initial state for the non-collinear arrangements. For the most part, this works fine.
However, while trying the various possible magnetic orderings, i encountered a strange issue: For a certain arrangement of initial MAGMOM values, i get the error message "ERROR: while reading WAVECAR, plane wave coefficients changed", and the calculation fails.
There is no difference between this calculation and the others which work normally, except for the MAGMOM. Is this a bug, or something i don't know about?
Here is the INCAR i use. The hashtag-ed MAGMOM is an example of a MAGMOM that works fine. The not-hashtag-ed MAGMOM breaks the calculation. Other MAGMOMS with the same direction but different magnitude of the MAGMOM vector also breaks the calculation.
SYSTEM = FerrousArrangement
LREAL= Auto
#ISTART = 0
ALGO = Normal
ISMEAR = 0
SIGMA = 0.02
LORBIT = 11
ICHARG = 1
ENCUT = 500.0
EDIFF = 1E-6
NELM = 100
EDIFFG = -1E-02
NSW = 0
IBRION = -1
ISIF = 2
ISPIN = 2
Mixer
AMIX = 0.2
BMIX = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
GGA+U
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1 -1 2 -1
LDAUU = 0.00 0.00 3.70 0.00
LDAUJ = 0.00 0.00 0.00 0.00
LDAUPRINT = 2
LMAXMIX=4
LNONCOLLINEAR = .TRUE.
MAGMOM = 72*0 36*0 0 6 6 0 -6 6 0 6 6 0 -6 6 0 6 6 0 -6 6 0 6 6 0 -6 6 84*0
#MAGMOM = 72*0 36*0 0 6 6 0 6 -6 0 6 6 0 6 -6 0 -6 -6 0 -6 6 0 -6 -6 0 -6 6 84*0
NCORE = 4
My approach is standard fare; i calculated a non-magnetic ground state (ISPIN = 1), and used this WAVECAR and CHGCAR as the initial state for the non-collinear arrangements. For the most part, this works fine.
However, while trying the various possible magnetic orderings, i encountered a strange issue: For a certain arrangement of initial MAGMOM values, i get the error message "ERROR: while reading WAVECAR, plane wave coefficients changed", and the calculation fails.
There is no difference between this calculation and the others which work normally, except for the MAGMOM. Is this a bug, or something i don't know about?
Here is the INCAR i use. The hashtag-ed MAGMOM is an example of a MAGMOM that works fine. The not-hashtag-ed MAGMOM breaks the calculation. Other MAGMOMS with the same direction but different magnitude of the MAGMOM vector also breaks the calculation.
SYSTEM = FerrousArrangement
LREAL= Auto
#ISTART = 0
ALGO = Normal
ISMEAR = 0
SIGMA = 0.02
LORBIT = 11
ICHARG = 1
ENCUT = 500.0
EDIFF = 1E-6
NELM = 100
EDIFFG = -1E-02
NSW = 0
IBRION = -1
ISIF = 2
ISPIN = 2
Mixer
AMIX = 0.2
BMIX = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
GGA+U
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1 -1 2 -1
LDAUU = 0.00 0.00 3.70 0.00
LDAUJ = 0.00 0.00 0.00 0.00
LDAUPRINT = 2
LMAXMIX=4
LNONCOLLINEAR = .TRUE.
MAGMOM = 72*0 36*0 0 6 6 0 -6 6 0 6 6 0 -6 6 0 6 6 0 -6 6 0 6 6 0 -6 6 84*0
#MAGMOM = 72*0 36*0 0 6 6 0 6 -6 0 6 6 0 6 -6 0 -6 -6 0 -6 6 0 -6 -6 0 -6 6 84*0
NCORE = 4