[Wannier] writing soc wannier90.win file
venkatesh chandragiri
venkyphysicsiitm at gmail.com
Fri Jun 8 08:52:22 CEST 2018
Dear wannier90 users,
I have problem while doing the wannierization with soc. I am using
vasp.5.4.4 and it was compiled using "-DVASP2WANNIER90v2" switch (after the
installation of wannier90-v2.1.0). I have done the wannierization without
soc successfully using VASP. But when I used soc in vasp INCAR, the
wannierization stops at the end by giving an error as given below. kindly
help me to rectify this error.
thanks
venkatesh
==================
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
vasp_ncl 0000000001963C41 Unknown Unknown Unknown
vasp_ncl 0000000001962397 Unknown Unknown Unknown
vasp_ncl 00000000018E5D34 Unknown Unknown Unknown
vasp_ncl 00000000018E5B46 Unknown Unknown Unknown
vasp_ncl 0000000001891C96 Unknown Unknown Unknown
vasp_ncl 0000000001898A7D Unknown Unknown Unknown
libpthread.so.0 0000003667C0F7E0 Unknown Unknown Unknown
vasp_ncl 00000000010C24D0 Unknown Unknown Unknown
vasp_ncl 00000000015CE940 Unknown Unknown Unknown
vasp_ncl 000000000040C65E Unknown Unknown Unknown
libc.so.6 000000366781ED5D Unknown Unknown Unknown
vasp_ncl 000000000040C4F9 Unknown Unknown Unknown
=======================
please find the wannier90.win files for withoutsoc and withsoc case
=================withoutsoc============
num_bands = 54
num_wann = 42
exclude_bands : 1-42
num_iter = 0
dis_froz_max = 5.1373
dis_num_iter =5000
begin projections
Ca:s;d
Cd:s;p
Ge:s;p
end projections
===================================
========= withsoc====
num_bands = 108
num_wann = 84
exclude_bands : 1-84
spinors = .true.
num_iter = 5000
dis_froz_max = 5.5199
dis_num_iter =5000
begin projections
Ca:s;d
Cd:s;p
Ge:s;p
end projections
==========================
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