[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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