BSE fatband include SOC error

Problems running VASP: crashes, internal errors, "wrong" results.


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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.

support_vasp
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Re: BSE fatband include SOC error

#2 Post by support_vasp » Tue Sep 10, 2024 2:46 pm

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.

Best wishes,

VASP


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