[Wien] octave3

[John Rundgren]

Peter Blaha,
Thanks a lot for help. I am glad having been able to edit the 
GaAs(110)-1x1 surface structure exactly as in published LEED investigations.
John Rundgren

On 09/24/2014 02:02 PM, Peter Blaha wrote:
> Apparently you have installed a csh (needed for all our *_lapw 
> scripts), but not a tcsh.
> In most modern systems these are anyway the same.
>
> Solutions:
> a) Install a tcsh on your system
>
> b) fix the source code:
>
> In $WIENROOT/SRC_structeditor/bin
>
> search for all lines with "tcsh":
>
>      grep tcsh *.m
>
> It gives a list where tcsh occurs:
>
> savestruct.m:            system("tcsh -c 'xncm ncmsymmetry -f tmpsave 
> -nomm >&  error.ncmsym' ");
> showstruct.m:#      system("tcsh -c 'struct2dx -nomm -new -f s >& 
> error.struct2dx'", 1 , "async");
> showstruct.m:      system("tcsh -c 'xcrysden --wien_struct s.struct >& 
> error.xcrysden'", 1);
> showstruct.m:#      system("tcsh -c 'xcrysden --wien_struct s.struct 
> >& error.xcrysden'", 1 , "async");
> showstruct.m:#      system("tcsh -c 'VESTA $PWD/s.struct >& 
> error.VESTA'", 1 , "async");
> s
>
> You can ignore the commented lines, but need to edit
>
> savestruct.m and showstruct.m
>
> and replace   tcsh by csh
>
> Please let me know if it works.
> I'll probably modify the sources for the next release.
>
> Regards
>
> On 09/24/2014 12:15 PM, John Rundgren wrote:
>> Dear WIEN2k team,
>>
>> Problem with octave sshift:
>>  >t1=loadstruct("GaAs.struct")
>>  >t2=makeconventional(t1)
>>  >t3=sshift(t2,1,[0.0 0.0 0.1])
>>
>> sshift makes no operation and t3=t2. The full content of t2 and t3 are
>> written out on the screen, so t3=t2 is easily seen.
>>
>> On the screen a diagnosis appears:
>> octave:4> t3=sshift(t2,1,[0.0 0.0 0.1])
>> sh: 1: tcsh: not found
>> cp: cannot stat ‘tmpsave.struct_ncmsym’: No such file or directory
>> sh: 1: tcsh: not found
>> cp: cannot stat ‘tmpsave.struct_ncmsym’: No such file or directory
>> smultatom:  no spgroup specified, sym. op. are generated
>> showequivalent:  no spgroup specified, sym. op. are generated
>> warning: showequivalent: some elements in list of return values are
>> undefined
>>
>> My WIEN2k is successfully installed with .bashrc.
>> How can one get sshift going?
>> Regards,
>> John Rundgren
>>
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-- 
Dr John Rundgren
KTH Royal Institute of Technology, Theoretical Physics
AlbaNova, SE-10691 Stockholm, Sweden
phone 46-8-5537 8171, homepage http://theophys.kth.se/~jru