[Wien] WIEN2k_04.10

[Peter Blaha]

I don't think your problems have anything to do with compilation.
The error indicates a "ghostband", probably comming from a diverged 
calculation or from not "saving" a calculation,....


rm case.scf *.bro*
x dstart -c
run_lapw -p

>  I would appreciate if you would help me to solve the problem for updating
> the WIEN code.
> 
> (1) The downloaded WIEN2k_04_executables works fine on our Dell cluster
> using parallel mode. 
> 
> (2) The WIEN2k_04_executables won't work for calculations which require
> IDKP greater than 5000. So I have to change IDKP in SRC_kgen/main.f  and
> then compile the source files. I downloaded the current version code
> WIEN2k_04.10 and compiled using the recommended options (with only a change
> from r8 to - r8 in the options). No error message appeared in the compiling
> process. 
> 
> The jobs (which ran successfully with the downloaded WIEN2k_04_executables)
> were crashed at lapw2. Here are some of the error messages:
> 
> (a) Message from the case.dayfile
>  >   lapw2 -c  -p        (11:05:25) running LAPW2 in parallel mode
> **  LAPW2 crashed!
> 3.716u 1.021s 1:42.40 4.6%      0+0k 0+0io 78692pf+0w
> Ø	stop error
> 
> (b) Message from STDOUT
> FORTRAN STOP  LAPW2 END
> Input/Output Error 148: Invalid character 
>    In Procedure: outp
>         At Line: 181
>       Statement: Formatted READ
>            Unit: 1001
>    Connected To: HcpZn_130kb_vtop_423.help_36031
>            Form: Formatted
>          Access: Sequential
> Records Read   : 893
> Records Written: 0
> Current I/O Buffer:
>   L= 2 **********   11215.242   678.566     0.000     0.000     0.000
>        !
> End of diagnostics
> cp: cannot stat `.in.tmp': No such file or directory
> rm: cannot remove `.in.tmp': No such file or directory
> rm: cannot remove `.in.tmp1': No such file or directory
> 
> (c)  Message from case.scf_xx
> case.scf2_35:   QTL-B VALUE .EQ. 2624.28502   !!! Check for ghostbands,
> EIGENVALUES BELOW XX messages or adjust your Energy-parameters   or use
> -in1new switch  !!!
> case.scf2_36:   QTL-B VALUE .EQ. **********   !!! Check for ghostbands,
> EIGENVALUES BELOW XX messages or adjust your Energy-parameters   or use
> -in1new switch  !!!
> 
> 
> (3) The WIEN2k_04.10 code was compiled on Dell Optiplex GX260 with 512MB of
> memory using Redhat 7.3 and Intel(R) Fortran Compiler for 32-bit
> applications, Version 7.1.  No error message appeared during the compiling
> process.
> 
> The submitted jobs ran on a cluster with total 64 Pentium IV Computing
> Nodes (4 2.4 GHz, 512 MB ram, 20 GB HD).
> 
>   Please let me know how to compile the source files on my machine in order
> to make it work just like the downloaded WIEN2k_04_executables (with the
> same input files, same initilization process but with larger IDKP).
> 
>  Thank you in advance.
> 
>  Shen Li Qiu
> 
> 
> 
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> Wien at zeus.theochem.tuwien.ac.at
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> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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