HSE and spin-orbit coupling together are not working.

[magnon963]

I am doing the band-structure calculation for Ge using HSE and spin-orbit coupling (SOC). With HSE or SOC (with PBE) alone, it's working and give correct band-structure. But when I try to do with HSE potential with SOC - on the job gets killed.

For HSE:
1step: I do normal DFT-SCF calculation with IALGO = 53
2step: I continue the job with the WAVECAR file obtained in the 1step.

FOR HSE+SOC:

1step: I did normal DFT-SCF calculation with IALGO = 53

System = Ge

ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge : 1-file 2-atom 10-const

Electronic Relaxation 1
IALGO = 53
ENCUT = 450 eV
NELM = 60
NELMIN = 0
NELMDL = 6 # of ELM STEP m
EDIFF = 1E-05 stopping cretiria for ELM
MAGMOM = 2*1

LMAXMIX = 4
INIMIX = 0
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
MAXMIX = -12

Ionic Relaxation
EDIFFG = -5.E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM #
ISIF = 2
ISYM = 2
ISPIN = 2
IBRION = 1

DOS related values:
SIGMA = 0.05
ISMEAR = 2 broad. in eV, -4-tet -1-fermi 0 gaus

NBAND = 20

KPOINTS:
K Points : Autometic mesh
0 ! number of k-points = 0 ->automatic generation scheme
Monkhorst Pack
7 7 7 ! grid 10x10x10
0 0 0 ! shift (0,0,0 gamma point)

POSCAR:
cubic, Ge, lattice structure -diamond
5.6579 ! universal scaling factor
0.0 0.5 0.5 ! 1st Bravais lattice vector
0.5 0.0 0.5
0.5 0.5 0.0
2 !no. of atom per species
direct
0.00 0.00 0.00 T T T
0.25 0.25 0.25 T T T




2step: I submitted job after adding LSORBIT = .TRUE and SAXIS = 1 0 0
My INCAR file for the 2step is as follows:

System = Ge

Start parameter for this run:
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge : 1-file 2-atom 10-const

Electronic Relaxation 1
IALGO = 53
ENCUT = 450 eV
NELM = 60
NELMIN = 0
NELMDL = 6 # of ELM STEP m
EDIFF = 1E-05 stopping cretiria for ELM
LSORBIT = .TRUE.
SAXIS = 1 0 0
GGA_COMPAT=.FALSE.

LMAXMIX = 4
INIMIX = 0
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
MAXMIX = -12

Ionic Relaxation
EDIFFG = -5.E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM #
ISIF = 2
ISYM = 0
ISPIN = 2
IBRION = 1

LPLANE = .TRUE.
NPAR = 4
NSIM = 4

POTIM = 0.5 time-step for ion-motion

DOS related values:
SIGMA = 0.05
ISMEAR = 2 broad. in eV, -4-tet -1-fermi 0 gaus

NBAND = 20
=============================================

the output file is :

0: running on 4 nodes
0: distr: one band on 1 nodes, 4 groups
0: vasp.5.2.2 15Apr09 complex
0: POSCAR found : 1 types and 2 ions
0: LDA part: xc-table for Pade appr. of Perdew
0: POSCAR, INCAR and KPOINTS ok, starting setup
0: WARNING: small aliasing (wrap around) errors must be expected
0: FFT: planning ...( 1 )
0: reading WAVECAR
0: entering main loop
0: N E dE d eps ncg rms
ort
0: DAV: 1 0.520373003685E+02 0.52037E+02 -0.27392E+03 6860 0.645E+
02
0: DAV: 2 0.226903075336E+02 -0.29347E+02 -0.24843E+02 6860 0.192E+
02
0: DAV: 3 0.166910280355E+02 -0.59993E+01 -0.54796E+01 6860 0.137E+
02
0: DAV: 4 0.147062426222E+02 -0.19848E+01 -0.18918E+01 6860 0.115E+
02
0: DAV: 5 0.137809453126E+02 -0.92530E+00 -0.89691E+00 6860 0.107E+
02
0: DAV: 6 0.132166279802E+02 -0.56432E+00 -0.55214E+00 6860 0.102E+
02
0: N E dE rms(c)
rank 1 in job 1 c5pc4b_43490 caused collective abort of all ranks
exit status of rank 1: killed by signal 11

==========================
I tried with existing WAVECAR which I obtained in the 1step then also it gave me error:

ISTART = 1
ICHARG=2 and with 0 also
ERROR: while reading WAVECAR, plane wave coefficients changed 1882
0: 941
==========================
With this combination also job get canceled

ISTART = 0
ICHARG = 1

0: magnetization density read from file 1
0: entering main loop
0: N E dE d eps ncg rms
ort
0: DAV: 1 0.514686907602E+02 0.51469E+02 -0.27194E+03 6860 0.645E+
02
0: DAV: 2 0.225594555729E+02 -0.28909E+02 -0.24453E+02 6860 0.192E+
02
0: DAV: 3 0.165960050920E+02 -0.59635E+01 -0.54449E+01 6860 0.137E+
02
0: DAV: 4 0.144538163950E+02 -0.21422E+01 -0.20375E+01 6860 0.115E+
02
0: DAV: 5 0.133349717043E+02 -0.11188E+01 -0.10880E+01 6860 0.105E+
02
0: DAV: 6 0.126042415651E+02 -0.73073E+00 -0.71364E+00 6860 0.993E+
01
0: N E dE rms(c)
rank 2 in job 1 c5pc4b_38230 caused collective abort of all ranks
exit status of rank 2: killed by signal 9
rank 1 in job 1 c5pc4b_38230 caused collective abort of all ranks
exit status of rank 1: killed by signal 9
==================================

Is it due to IALGO = 53 which is not working for SOC calculation. I found in the manual that for HSE one can use only IALGO = 53 or 58.

If anyone can suggest or tell me what is the problem. I'm using VASP 5.2 parallel version.
Is there any mistakes in my input file? Any comments and suggestions are appreciated.

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