[Wien] Problem in a very simple calculation

[Marcos Veríssimo Alves]

Sorry for that... Just found the solution in the mailing list...

Marcos

2010/11/3 Marcos Veríssimo Alves <marcos.verissimo.alves at gmail.com>

> Hi all, I am having a problem in running a very simple calculation - an scf
> cycle for fcc Si.
>
> I had set up a file for fcc Si and I had ran it successfully, until I
> realized that the space group found through init_lapw was not correct. Then
> I set the calculation up again, and this time, the space group is found
> correctly. But now that everything is set up correctly, I get an error when
> executing run_lapw in the second SCF cycle (lapw0 - lapw1 - lapw2 - core -
> mixer):
>
> hup: Command not found.
> Invalid null command.
>  LAPW0 END
> Invalid null command.
> forrtl: severe (24): end-of-file during read, unit 5, file
> /home/mverissi/WIEN2k/fcc_Si/fcc_Si.in1
> Image              PC                Routine            Line        Source
>
> lapw1              0000000000515D3D  Unknown               Unknown  Unknown
> lapw1              0000000000514845  Unknown               Unknown  Unknown
> lapw1              00000000004B57E0  Unknown               Unknown  Unknown
> lapw1              000000000046EFEA  Unknown               Unknown  Unknown
> lapw1              000000000046E7E0  Unknown               Unknown  Unknown
> lapw1              0000000000493A1C  Unknown               Unknown  Unknown
> lapw1              000000000042FF33  inilpw_                   362
>  inilpw.f
> lapw1              0000000000432773  MAIN__                     42
>  lapw1_tmp_.F
> lapw1              0000000000404C4C  Unknown               Unknown  Unknown
> libc.so.6          00002B65BB2FB5A6  Unknown               Unknown  Unknown
> lapw1              0000000000404B49  Unknown               Unknown  Unknown
>
> If I cat the file fcc_Si.in1, it only gives me
>
>   EF=0.35199   (WFFIL, WFPRI, ENFIL, SUPWF)
>
> while the other .in1* (fcc_Si.in1c and fcc_Si.in1_st) files give me both
>
> WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
>   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>   0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
>   0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
> K-VECTORS FROM UNIT:4   -9.0       2.5    10   red emin/emax/nband
>
> Now, The only difference from now to the case where the space group was
> wrong is that the space group fcc Si, 216, has no inversion symmetry, so it
> would require a complex calculation. For the other calculation, where the
> space group was wrong, inversion symmetry was indeed present, and it runs
> perfectly. Looking at the dayfile, indeed:
>
>     start (Wed Nov  3 16:29:43 CET 2010) with lapw0 (40/99 to go)
>
>     cycle 1 (Wed Nov  3 16:29:43 CET 2010) (40/99 to go)
>
> >   lapw0 (16:29:43) 1.2u 0.0s 0:01.31 100.7% 0+0k 0+520io 0pf+0w
> >   lapw1  -c   (16:29:45) 1.7u 0.2s 0:02.01 99.5% 0+0k 0+9464io 0pf+0w
> >   lapw2 -c     (16:29:47) 0.5u 0.0s 0:00.57 101.7% 0+0k 0+544io 0pf+0w
> >   lcore (16:29:47) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+248io 0pf+0w
> >   mixer (16:29:47) 0.0u 0.0s 0:00.02 200.0% 0+0k 0+768io 0pf+0w
> :ENERGY convergence:  0 0.0001 0
> :CHARGE convergence:  0 0.0000 0
> ec cc and fc_conv 0 1 1
>
>     cycle 2 (Wed Nov  3 16:29:47 CET 2010) (39/98 to go)
>
> >   lapw0 (16:29:47) 1.2u 0.0s 0:01.27 100.7% 0+0k 0+488io 0pf+0w
> >   lapw1     (16:29:49) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
> error: command   /usr/local/software/install/Wien2K-ifort11.1/lapw1
> lapw1.def   failed
>
> >   stop error
>
> So it starts the first scf step by executing a complex calculation, as it
> should be for the case where no inversion symmetry is present, but in the
> second step it calls a real calculation. What files should be corrected in
> order to fix this bug?
>
> Best regards,
>
> Marcos
>
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