[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K

[Peter Blaha]

I'd expect something else went wrong. The error in line 518 in fermi.F is atypical.

Are your input files ok ? Are your eigenvalues from lapw1 reasonable ?

Am 01.10.2012 15:43, schrieb yedu kondalu:
> Dear users and experts,
>
>     So far, we are doing calculations using WIEN2k 11.1 version and we updated to the latest version of WIEN2k 12.1.  Using 12.1 version, the calculations are not
> terminated in the 1st iteration (we checked for few compounds) by giving the following error. While the same case.struct file is used for the calculations in WIEN2k 11.1
> and the scf calculation completed successfully.
> As an example I attached one structure file, which is giving the following error.
>
> hup: Command not found.
>   LAPW0 END
>   LAPW1 END
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        Source
> lapw2              00000000004383C8  fermi_tetra_              518  fermi_tmp_.F
> lapw2              000000000043799C  fermi_                    111  fermi_tmp_.F
> lapw2              0000000000467E7B  MAIN__                    278  lapw2_tmp_.F
> lapw2              0000000000403CAC  Unknown               Unknown  Unknown
> libc.so.6          00002AFB29215D8E  Unknown               Unknown  Unknown
> lapw2              0000000000403BA9  Unknown               Unknown  Unknown
>
>  >   stop error
>
> Can you please help me to get out of this problem ?  Thanks in advance.
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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