[Wien] Radial wave function at Fermi level

Shin-ya Ayukawa ayu at teion.apph.tohoku.ac.jp
Wed Mar 10 07:48:54 CET 2010


Dear Prof. Blaha,

Thank you very much for your helps and comments about radial mesh.

I have set the energy parameter in case.in1 to EF and rerun lapw1, lapw2
for several calculations using different RMT parameters (other  
parameters
are same).

The results are fine in some calculations.  But errors (no energy  
limits found
for... and so on) are shown in lapw1 in other calculations.  Then, I  
have changed
'STOP' to 'CONT' in case.in1 and rerun lapw1, but gone wrong.

Do I have to run again SCF cycles with using reduced mixing factor and
EF decided by first SCF cycles?
Thanks in advance.

Regards,
Shin-ya Ayukawa



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