Dear Peter Blaha and Laurence Marks
thank you so much for your help.
(1) I structed my structure in this way: by using of lattice
parameter of Ti2C layer the diameter of nanotube was be determined. C
and Ti atoms were located on their site by the polar coordinates. the
atoms located on coaxial c
1) Did you use the P4/m cell it reduces to?
2) Volume relaxation is silly for a nanotube. The only parameter that can
be varied is the c-axis.
3) As said before, changing the in1 file seemed to help for lapw1, but was
the source of the lapw2 problem.
4) Did you ever look at the structure? Almost ce
The struct file you attached does not even pass the initialization. You
cannot do calculations with this struct file.
sgroup needs to regroup the equivalent atoms and you MUST accept this.
After taking the struct file from sgroup at least the first 8 iteration
ran without problems.
Please no
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