[Re:13] plotting DOS

Posted on : September 23, 2015 (Wed) 20:13:45

by Hitoshi

Hi Jeremy,

> 'too many atoms'.

Please edit source/specx.f and do make in order to re-compile the excutable.
In case of st-ZnTiP2, natmmx must be higher than 16, ncnpmx must be higher than 3, msizemx must be higher than 144 and ...

Please refer to the Table 2 of the manual
ttp://kkr.phys.sci.osaka-u.ac.jp/pdf/akaikkr.pdf
and following thread of this BBS for further information.
ttp://kkr.phys.sci.osaka-u.ac.jp/bbs/thread.cgi?id=236


> One more question, if I use 'srals' for 'reltyp', the program will calculate the case with spin-orbit coupling, is that right?

Yes.
Note that srals calculation takes longer time than sra calculation (usually more than about 3 times).

Hitoshi