[Wien] Bug with ../SRC_lapw0/lapw0.F SRC_mixer/scfana.f after Iterations 100 ?

Tianjiao Zhang tjzhang at phys.ntu.edu.tw
Sun May 16 06:51:43 CEST 2004


Hi:
 I kept a scf file with many iterations and it turned out that the 100th 
iteration and 99th iteration had big difference in  :ENE :FORxx :FCAxx 
:FGLxx .

 It seems that when writing(reading) SCF/0 files the program always 
asumes the iteration number to be 2 digitals.
In ../SRC_lapw0/lapw0.F the program turns 100 to be 1 when counting iscf 
. I think it would be nice that the program issue some warnings at least 
when it encounters 3 digital iscf numbers.  It's my impression that this 
bug/feature was there when I used wien97.

Sincerely yours,

Tianjiao









 




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