[Wannier] Error in the wannierization
sblanco
sblanco at dipc.org
Wed Jul 22 21:03:32 CEST 2020
Dear colleagues,
I am performing a Wannierization of PrBa2Cu3O7 compound.
Carrying out a downfolding to the planar oxygen and Cu and leaving out
the oxygen on the chain gives no error messages.
Nevertheless, trying to do the downfolding including the Pr atom, gives
the following error message after the x w2w line:
-bash-4.2$ x w2w -scratch
/dipc/sblanco/PYBCO/PYBCO_LDA/PBCO_LDA_Wannier_2
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
w2w 00000000004D0921 Unknown Unknown
Unknown
w2w 00000000004CEA5B Unknown Unknown
Unknown
w2w 000000000047AC04 Unknown Unknown
Unknown
w2w 000000000047AA16 Unknown Unknown
Unknown
w2w 00000000004251B9 Unknown Unknown
Unknown
w2w 0000000000429DC6 Unknown Unknown
Unknown
libpthread-2.17.s 00007F2E34D185D0 Unknown Unknown
Unknown
w2w 000000000041C6E2 l2amn_m_mp_l2amn_ 449
modules_rc.F
w2w 0000000000419AC2 MAIN__ 245
main.f
w2w 000000000040302E Unknown Unknown
Unknown
libc-2.17.so 00007F2E340B53D5 __libc_start_main Unknown
Unknown
w2w 0000000000402F29 Unknown Unknown
Unknown
3986.628u 80.007s 8:33.63 791.7% 0+0k 36868+322600io 146pf+0w
error: command
/scratch/scicomp/CentOS/7.3.1611/Haswell/software/WIEN2k/17.1-intel-2017a/w2w
w2w.def failed
-bash-4.2$
Can anyone give me a hint about how to solve this problem?
Best
Dr. S. Blanco-Canosa
-------------------------------------
Donostia International Physics Center (DIPC)
Paseo Manuel de Lardizábal, 20018
San Sebastián, Spain
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