[Wien] GLLB-SC potential

[shaymlal dayananda]

Dear Dr. Tran or any developer/user
I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC method" section. I followed the following steps with TiC structure.
1. After creating the structure, I initialized the structure and did "runsp_lapw -i 100 -ec 0.0001"2. save_lapw PBE3 changed the TiC.in0  >>>>  added VX_GLLBSC and VC_PBE for EX and EC switches4. cp $WIENROOT/SRC-templates/template.in_vresp   TiC.inm_vresp5. runsp_lapw -gllb -i 150 



But this creates an error as opied below:
TiC-GLLB]$ run_deltagllb_lapw -sp
 LAPW0 END
 LAPW1 END
 LAPW1 END
 LAPW2 END
 LAPW2 END
 CORE  END
 CORE  END
 MIXER END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
mixer              000000000050CD7D  Unknown               Unknown  Unknown
mixer              000000000050AC17  Unknown               Unknown  Unknown
mixer              00000000004C56B4  Unknown               Unknown  Unknown
mixer              00000000004C54C6  Unknown               Unknown  Unknown
mixer              000000000046D906  Unknown               Unknown  Unknown
mixer              0000000000474EF0  Unknown               Unknown  Unknown
Unknown            00002B017319EE90  Unknown               Unknown  Unknown
mixer              0000000000427A23  setn_                       1  setn.f
mixer              0000000000415CDE  MAIN__                   1287  mixer.F
mixer              000000000040316E  Unknown               Unknown  Unknown
libc.so.6          00002B0177CC82E0  Unknown               Unknown  Unknown
mixer              000000000040306A  Unknown               Unknown  Unknown

>   stop error
ERROR status



I couldn't figure out how to solve this. I couldn't find any online resource for this and please let me know why this happens and how to solve it.
I have wien2k 18.2 installed.
Thank you

 

    On Sunday, November 25, 2018 11:12 AM, "tran at theochem.tuwien.ac.at" <tran at theochem.tuwien.ac.at> wrote:
 

 Dear WIEN2k users,

For those who are interested in the GLLB-SC potential for
the calculation of the band gap, I attached a modified
version of the script run_deltagllb_lapw (used for the
calculation of the discontinuity). It is necessary to use
this new version of the script if the band structure or DOS
is calculated just after run_deltagllb_lapw was executed,
otherwise the results (for the BS or DOS) will be wrong.

For more details about the GLLB-SC potential, see the
user's guide or our recent paper:
https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.023802

F. Tran_______________________________________________
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