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

[Stefaan Cottenier]

Could you post the case.struct, the details of the initialization and 
your run_lapw command?

I would like to try to reproduce this, as we are facing a similar 
problem with 12.1 in some large cells that are not so comfortable for 
further testing (in our case, it happens only with FOR in case.in2 -- 
did you have TOT or FOR in your first iteration?).

Stefaan




On 1/10/2012 15:43, yedu kondalu wrote:
> 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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