BSE fatband include SOC error

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leegeunsik
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BSE fatband include SOC error

#1 Post by leegeunsik » Thu Mar 08, 2018 3:34 pm

running on 4 total cores
distrk: each k-point on 2 cores, 2 groups
distr: one band on 1 cores, 2 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Mar 08 2018 14:44:47) complex

POSCAR found : 1 types and 2 ions
scaLAPACK will be used


LDA part: xc-table for Pade appr. of Perdew
generate k-points for: 5 5 5
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
Error EDDDAV: Call to ZHEGV failed. Returncode = 9 2 16 ! What is this error???


https://cms.mpi.univie.ac.at/wiki/index ... ture_of_Si

I just follow the example in vasp wiki. Only thing what I did is a including LSORBIT=T and I use vasp.5.4.4 ncl version.
When I include LSORBIT=T, vasp.5.4.4_ncl always refer an error like above.

INCAR file that I used is below.

#Si_dft_exc
System = Si

PREC = Normal ; ENCUT = 250.0

ISMEAR = 0 ; SIGMA = 0.01
KPAR = 2

EDIFF = 1.E-8
NBANDS=16
LOPTICS = .TRUE. # needed for WAVEDER file
LPEAD = .TRUE.
OMEGAMAX=40

LSORBIT=T !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!


When I don't include SOC, I can get same result of the example. I compiled the vasp.5.4.4 with openmpi-2.0.1 version.

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