[Wannier] Error in the wannierization

[Robert Peyton Cline]

At first blush, it seems like it could be a memory error. Try using more
cores or a higher memory node and see if that fixes the problem.

Best,
Peyton Cline
5th year PhD student
Eaves Group
CU-Boulder

On Wed, Jul 22, 2020 at 1:04 PM sblanco <sblanco at dipc.org> wrote:

> 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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