[Wannier] Ris: Fwd: writing soc wannier90.win file

Giovanni Pizzi giovanni.pizzi at epfl.ch
Thu Jun 14 21:08:00 CEST 2018

it looks like it's a crash in Vasp, so you should ask the Vasp developers.
There might be a number of problems, including out of memory issues or a bug in the code (considering that that part of the code is probably recent).


-------- Messaggio originale --------
Oggetto: [Wannier] Fwd: writing soc wannier90.win file
Da: venkatesh chandragiri
A: wannier at lists.quantum-espresso.org,wannier-request at lists.quantum-espresso.org

Dear users,

I have not received any reply about this error. Kindly help me out



---------- Forwarded message ----------
From: venkatesh chandragiri <venkyphysicsiitm at gmail.com<mailto:venkyphysicsiitm at gmail.com>>
Date: Fri, Jun 8, 2018 at 12:22 PM
Subject: writing soc wannier90.win file
To: wannier-request at lists.quantum-espresso.org<mailto:wannier-request at lists.quantum-espresso.org>, wannier at lists.quantum-espresso.org<mailto:wannier at lists.quantum-espresso.org>

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.



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

num_bands =  54
num_wann = 42
exclude_bands : 1-42

num_iter = 0
dis_froz_max = 5.1373
dis_num_iter =5000

begin  projections
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
end  projections

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