[Wien] lapw2 -so error

[Peter Blaha]

It is a spin-polarized case. SO may lower the symmetry and even split
atomic posistions, so that you SO-struct file may have "more" atomic positions
than the nrel-case.
Does case.inso and the new case.struct (after symmetso) fit together ?

Am 28.05.2013 21:48, schrieb Francisco Garcia:
> Hello,
>
> I running into a lot of problems with a spin-orbit calculation. If I run the calculation without RLOs  in case.inso, it runs fine. It only crashes with RLOs for the p
> orbitals in case.inso. According to a previous paper however, the RLOs not only lower the total energy but also affects the density of states so they must be included.
> Currently the RLOs correspond to the energies in case.in1. I would like to know if there is a way to guess the RLO energies from, say, the non-spin-orbit DOS at low
> energies far below the Fermi level.
>
> The errors in the *dayfile and output file are reported below.
>
> Thank you.
>
>  >   lapwso -up  -p      (20:20:09) running LAPWSO in parallel mode
>        c434-202 133.387u 1.272s 2:15.09 99.6% 0+0k 3664+320io 52pf+0w
>     Summary of lapwsopara:
>     c434-202      user=133.387    wallclock=135.09
> 0.068u 0.080s 2:15.85 0.1%      0+0k 0+280io 0pf+0w
>  >   lapw2 -up -p   -c -so       (20:22:25) running LAPW2 in parallel mode
> **  LAPW2 crashed!
> 0.875u 0.413s 0:01.43 89.5%     0+0k 160+3512io 142pf+0w
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        Source
> lapw2c             0000000000516790  Unknown               Unknown  Unknown
> lapw2c             000000000050F8BC  Unknown               Unknown  Unknown
> lapw2c             00000000004D1BB0  Unknown               Unknown  Unknown
> lapw2c             0000000000446481  fermi5_                   123  fermi5_tmp_.F
> lapw2c             0000000000438CE9  fermi_                    107  fermi_tmp_.F
> lapw2c             000000000047A787  MAIN__                    278  lapw2_tmp_.F
> lapw2c             0000000000403B3C  Unknown               Unknown  Unknown
> libc.so.6          0000003B3681ECDD  Unknown               Unknown  Unknown
> lapw2c             0000000000403A39  Unknown               Unknown  Unknown
> cp: cannot stat `.in.tmp': No such file or directory
>
>  >   stop error
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
-----------------------------------------
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
-----------------------------------------