[Wien] ZnO calculation failed in lapw1

[vielmaj at onid.orst.edu]

I am running Wien2K 10 on a Debian system, with the Intel 10 compilers  
and mkl 9 library.

I am trying to do a simple SCF calculation with ZnO.  On the second  
run of the SCF I get this in the STDOUT.

*****************************************************************************
hup: Command not found.
Invalid null command.
  LAPW0 END
Invalid null command.
  LAPW1 END
Invalid null command.
  LAPW2 END
Invalid null command.
  CORE  END
Invalid null command.
  MIXER END
ec cc and fc_conv 0 1 1
in cycle 2    ETEST: .0157445500000000   CTEST: .6980356
hup: Command not found.
Invalid null command.
  LAPW0 END
Invalid null command.
forrtl: severe (24): end-of-file during read, unit 5, file  
/home/vielmaj/ZnO/ZnO.in1
Image              PC                Routine            Line        Source
lapw1              0000000000E2926A  Unknown               Unknown  Unknown
lapw1              0000000000E2846A  Unknown               Unknown  Unknown
lapw1              0000000000DE269A  Unknown               Unknown  Unknown
lapw1              0000000000DAA97E  Unknown               Unknown  Unknown
lapw1              0000000000DA9F8A  Unknown               Unknown  Unknown
lapw1              0000000000DC8E8B  Unknown               Unknown  Unknown
lapw1              0000000000447548  inilpw_                   363  inilpw.f
lapw1              000000000044A073  MAIN__                     42   
lapw1_tmp_.F
lapw1              0000000000413B4E  Unknown               Unknown  Unknown
libc.so.6          00002AC6DB9C1C4D  Unknown               Unknown  Unknown
lapw1              0000000000413A69  Unknown               Unknown  Unknown

>   stop error

*******************************************************************************

In the dayfile I get this

*******************************************************************************
Calculating ZnO in /home/vielmaj/ZnO
on wngr403-unix2 with PID 19403
using WIEN2k_10.1 (Release 7/6/2010) in /usr/local/WIEN


     start       (Thu Feb 17 10:50:11 PST 2011) with lapw0 (40/99 to go)

     cycle 1     (Thu Feb 17 10:50:11 PST 2011)  (40/99 to go)

>   lapw0       (10:50:11) 4.0u 0.0s 0:04.22 96.9% 0+0k 32+968io 0pf+0w
>   lapw1  -c           (10:50:16) 19.6u 0.2s 0:20.05 99.4% 0+0k  
> 704+23432io 7pf+0w
>   lapw2 -c            (10:50:36) 5.3u 0.2s 0:05.75 97.3% 0+0k  
> 4976+1048io 22pf+0w
>   lcore       (10:50:41) 0.0u 0.0s 0:00.07 28.5% 0+0k 48+240io 0pf+0w
>   mixer       (10:50:42) 0.0u 0.0s 0:00.09 77.7% 0+0k 112+1552io 0pf+0w
:ENERGY convergence:  0 0.0001 .0157445500000000
:CHARGE convergence:  0 0.0000 .6980356
ec cc and fc_conv 0 1 1

     cycle 2     (Thu Feb 17 10:50:42 PST 2011)  (39/98 to go)

>   lapw0       (10:50:42) 3.9u 0.0s 0:04.11 98.2% 0+0k 0+984io 0pf+0w
>   lapw1       (10:50:46) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
error: command   /usr/local/WIEN/lapw1 lapw1.def   failed

>   stop error
*******************************************************************************

I should also note that during the install I had to change the following lines
in the SRC_lapw1/hamilt.F file

*******************************************************************************
! in case of older mk/vml you may miss vzcis (IPO Error: unresolved : vzcis_)
! Either upgrade the libraries (ifort+mkl) or:
! Comment the line below and uncomment the other ones.
! Uncomment also all other lines above where   help_tmpcos occurs
!!_COMPLEX         call vzcis(j_end(ihelp),help1,help_exp)
!_COMPLEX         call vdcos(j_end(ihelp),help1,help_tmpcos)
!_COMPLEX         call vdsin(j_end(ihelp),help1,help_tmpsin)
!_COMPLEX         do j = 1, j_end(ihelp)
!_COMPLEX            help_exp(j) = dcmplx(help_tmpcos(j),help_tmpsin(j))
!_COMPLEX         end do


!_COMPLEX      deallocate( help_tmpcos, help_tmpsin )
!_COMPLEX      DOUBLE PRECISION, allocatable ::   help_tmpsin(:),  
help_tmpcos(:)
!_COMPLEX      allocate( help_tmpcos(HSdim_r), help_tmpsin(HSdim_r) )

*******************************************************************************

Thanks,

Jason Vielma