Hi users.
I want to calculate VCA for 10% hole doping.
Fist, edit Z of an atom in structure file.
Second, in the step of check case.in1_st, I face the message "error: case.inst not consistent with Z > edit case.inst and rerun lstart afterwards or change Z in StructGen!".
So, I modified the value that
Ba
Xe 1
6,-1,1.0 N -> 6,-1,0.9 N
6,-1,1.0 N -> 6,-1,0.9 N
And then, in case.in2 file
NE 67.8 -> 67.7
I wonder that this is correct.
If not,
how do I edit the value in case.in1.
Thanks for reading in advance.
Myung-Chul.
I want to calculate VCA for 10% hole doping.
Fist, edit Z of an atom in structure file.
Second, in the step of check case.in1_st, I face the message "error: case.inst not consistent with Z > edit case.inst and rerun lstart afterwards or change Z in StructGen!".
So, I modified the value that
Ba
Xe 1
6,-1,1.0 N -> 6,-1,0.9 N
6,-1,1.0 N -> 6,-1,0.9 N
And then, in case.in2 file
NE 67.8 -> 67.7
I wonder that this is correct.
If not,
how do I edit the value in case.in1.
Thanks for reading in advance.
Myung-Chul.
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