[Wien] lapw1 -c error

[Peter Blaha]

It could be you are using a buggy (outdated WIEN2k) version.
At some time we had a bug in x_lapw, which would create
case.in1 from a case.in1c when inserting EF into that file.

Make sure that only case.in1c exists, and that the lapw2 step
does not create a case.in1.

Am 10.11.2011 21:49, schrieb vielmaj at onid.orst.edu:
> Hello,
>
> I maintain our Wien2k computer and a student sent me this error. I am unable to pinpoint this error.
>
> Thanks for your help,
>
> Jason Vielma
>
> --------------------------------------------------------------------------------
>
> Quoting Robert Kykyneshi <kykynesr at science.oregonstate.edu>:
> Jason,
>
> There seems to be a problem still. For complex calculations
> (non-centrosymmetric structure), the -c is dropped for the second iteration
> and the calculation results in an error. Here are the .dayfile and .stdout.
> You will notice that for complex calc the .in1c is used for iteration 1,
> then for iteration 2 it is looking for .in1.
>
> Thanks,
> Robert
>
> cycle 1 (Sat Oct 29 12:09:15 PDT 2011) (40/99 to go)
> lapw0 (12:09:15) 8.1u 0.1s 0:08.32 99.6% 0+0k 0+16576io 0pf+0w
> lapw1 -c -up -orb (12:09:23) 4445.5u 16.2s 1:14:39.64 99.6%
> 0+0k 8464+5799392io 38pf+0w
> lapw1 -c -dn -orb (13:24:03) 4453.1u 16.6s 1:14:47.78 99.6%
> 0+0k 7840+5799360io 2pf+0w
> lapw2 -c -up (14:38:51) 424.9u 9.1s 7:34.09 95.5% 0+0k
> 5717632+11664io 17pf+0w
> lapw2 -c -dn (14:46:25) 424.7u 9.0s 7:34.74 95.3% 0+0k
> 5674272+11696io 10pf+0w
> lapwdm -up -c (14:54:00) 23.8u 1.2s 0:35.94 69.8% 0+0k
> 3345128+72io 27pf+0w
> lapwdm -dn -c (14:54:36) 23.1u 0.9s 0:24.38 98.6% 0+0k 6192+72io
> 11pf+0w
> lcore -up (14:55:01) 0.0u 0.0s 0:00.08 37.5% 0+0k 1912+664io 5pf+0w
> lcore -dn (14:55:01) 0.0u 0.0s 0:00.06 50.0% 0+0k 6136+664io 0pf+0w
> mixer (14:55:01) 0.3u 0.1s 0:00.62 87.0% 0+0k 8096+26128io 12pf+0w
> :ENERGY convergence: 0 0.0001 0 :CHARGE convergence: 0 0.0000 0
>
> cycle 2 (Sat Oct 29 14:55:02 PDT 2011) (39/98 to go)
> lapw0 (14:55:02) 7.9u 0.1s 0:08.24 98.7% 0+0k 3832+16592io 15pf+0w
> orb -up (14:55:10) 0.0u 0.0s 0:00.02 0.0% 0+0k 1792+32io 8pf+0w
> orb -dn (14:55:10) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
> lapw1 -up -orb (14:55:10) 0.0u 0.0s 0:00.15 0.0% 0+0k 2424+40io
> 13pf+0w error: command /usr/local/WIEN/lapw1 uplapw1.def failed
> stop error
> Stdout:
> LAPW0 END
> Invalid null command.
> LAPW1 END
> Invalid null command.
> LAPW1 END
> Invalid null command.
> LAPW2 END
> Invalid null command.
> LAPW2 END
> Invalid null command.
> LAPWDM END
> Invalid null command.
> LAPWDM END
> Invalid null command.
> CORE END
> Invalid null command.
> CORE END
> Invalid null command.
> MIXER END
> in cycle 2 ETEST: 0 CTEST: 0
> hup: Command not found.
> Invalid null command.
> LAPW0 END
> Invalid null command.
> ORB END
> Invalid null command.
> ORB END
> Invalid null command.
> forrtl: severe (24): end-of-file during read, unit 5, file
> /home/krobert/WIEN2k/Cu3PS4/Cu3PS4.in1
> Image PC Routine Line Source
>
> lapw1 0000000000E0DC76 Unknown Unknown Unknown
> lapw1 0000000000E0CE76 Unknown Unknown Unknown
> lapw1 0000000000DCBF2A Unknown Unknown Unknown
> lapw1 0000000000D9420E Unknown Unknown Unknown
> lapw1 0000000000D9381A Unknown Unknown Unknown
> lapw1 0000000000DB271B Unknown Unknown Unknown
> lapw1 000000000044506C inilpw_ 363 inilpw.f
> lapw1 0000000000447B97 MAIN__ 42
> lapw1_tmp_.F
> lapw1 000000000041178E Unknown Unknown Unknown
> libc.so.6 00002B3C8846830D Unknown Unknown Unknown
> lapw1 00000000004116A9 Unknown Unknown Unknown
> stop error
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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
-----------------------------------------