[Wien] Problem in a very simple calculation

[Marcos Veríssimo Alves]

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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