SOC and PROCAR

[giacomo giorgi]

Dear All,
I am quite new with SOC calculations thus it is possible I am neglecting some fundamental point.
Actually, I am interested in the Scalar Relativistic Effect on some non-magnetic perovskite-like systems.

I did at first the scf SOC calculation getting converged results.
On top of that I did the usual NSCF calc to study the effect of SOC on bandgap.

What I found in terms of bandgap is extremely consistent with experimental results. Anyway, sadly, I got a PROCAR file which is empty, so no information about band population.

I attach the NSCF INCAR.

Can anybody suggest me and correct where I am wrong?

Thanks a lot,
Giacomo



SYSTEM = CaTiO3

# xc
GGA = PE
VOSKOWN = 1
ISTART = 1


#electronic relaxation
LREAL = Auto
PREC= High


ISMEAR = 0
SIGMA = 0.005


#electronic RELAXATION
NELMIN = 4
NELM = 200

NELECT = 36.0000

ISPIN=2


# IBRION =1 for close to equilibrium RMM-DIIS
# IBRION =2 for OK guess CG

IBRION = 2

#accuracy of the calculation
# EDIFF is break condition for energy within electronic loop
# EDIFFG is break condition for forces between ionic moves
EDIFF = 1.E-6 ! 1.E-6

ENCUT=500.

#ionic steps
NSW =0

LSORBIT= .TRUE.

ISYM=0

ICHARG=11
LORBIT=12

AMIX = 0.2
BMIX = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001

NPAR = 2

[giacomo giorgi]

To complete the previous post:

Differently, The SCF/SOC calculation PROCAR is NOT EMPTY....

By the way, can anyone teach me how to read it?

I understand the first series, which is the "usual" I get from standard SCF calculations.... what about the other three set?

Thanks a lot!


ion s py pz px dxy dyz dz2 dxz dx2 tot
1 0.000 0.121 0.121 0.121 0.000 0.000 0.000 0.000 0.000 0.363
2 0.000 0.004 0.004 0.080 0.000 0.000 0.000 0.000 0.000 0.088
3 0.000 0.004 0.080 0.004 0.000 0.000 0.000 0.000 0.000 0.088
4 0.000 0.080 0.004 0.004 0.000 0.000 0.000 0.000 0.000 0.088
tot 0.000 0.209 0.209 0.209 0.000 0.000 0.000 0.000 0.000 0.627
1 0.000 0.068 0.068 -0.068 0.000 0.000 0.000 0.000 0.000 0.068
2 0.000 0.002 0.002 -0.045 0.000 0.000 0.000 0.000 0.000 -0.041
3 0.000 0.002 0.045 -0.002 0.000 0.000 0.000 0.000 0.000 0.045
4 0.000 0.045 0.002 -0.002 0.000 0.000 0.000 0.000 0.000 0.045
tot 0.000 0.117 0.117 -0.117 0.000 0.000 0.000 0.000 0.000 0.117
1 0.000 -0.082 0.082 0.082 0.000 0.000 0.000 0.000 0.000 0.082
2 0.000 -0.003 0.003 0.054 0.000 0.000 0.000 0.000 0.000 0.054
3 0.000 -0.003 0.054 0.003 0.000 0.000 0.000 0.000 0.000 0.054
4 0.000 -0.054 0.003 0.003 0.000 0.000 0.000 0.000 0.000 -0.049
tot 0.000 -0.141 0.141 0.141 0.000 0.000 0.000 0.000 0.000 0.141
1 0.000 0.058 -0.058 0.058 0.000 0.000 0.000 0.000 0.000 0.058
2 0.000 0.002 -0.002 0.038 0.000 0.000 0.000 0.000 0.000 0.038
3 0.000 0.002 -0.038 0.002 0.000 0.000 0.000 0.000 0.000 -0.035
4 0.000 0.038 -0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.038
tot 0.000 0.100 -0.100 0.100 0.000 0.000 0.000 0.000 0.000 0.100

[rpf]

Same question... Let's hope someone from the VASP side reply questions here oneday.