[Wien] ZnO calculation failed in lapw1

[vielmaj at onid.orst.edu]

I figured out the error.

In the fourth line of my ZnO.struct file read

6.127815  6.127815  9.816749 90.000000 90.000000120.000000

and I changed it to

6.127815  6.127815  9.816749 90.000000 90.000000 120.000000

Jason Vielma

Quoting 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
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