It might help if you mention specifically which atomic number you are
try to use.
Also, the error occurs when the struct file is read by what (StructGen,
lapw0, ...)? What is the exact error message given by the program?
You can specify elements to atomic number 103 in StructGen. If you
enter an element name with a higher atomic number like Rf (with atomic
number 104) [ https://en.wikipedia.org/wiki/Rutherfordium ], after
running instgen_lapw, you should find in the case.inst file:
WARNING: specified Element 'Rf' not in database!
I notice that if you enter Fm in StructGen, it looks like the atomic
number 100 is correctly written to case.struct, but the display is cut
off in StructGen showing "00.0" instead of "100.0".
You might be able to fix that by changing line 154 in
SRC_w2web/libs/struct.pl of WIEN2k 14.2 from
$s_zz[$i] = substr($_,56,5);
to
$s_zz[$i] = substr($_,55,5);
On 8/6/2015 4:59 PM, foyevts...@th.physik.uni-frankfurt.de wrote:
Dear wien2k community,
is it possible to do a calculation for an element with the atomic number
greater than 100? I am getting an error when the struct file is read.
Thank you,
Kateryna Foyevtsova
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