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
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