[Re:01] no convergence in Transition metal binary alloy with large volume

Posted on : June 12, 2018 (Tue) 17:03:08

by Administrator

Dear Taewon,

If the lattice constant is unrealistically big like this case, the calculation becomes almost atomic like calculation. In such cases, you have to introduce empty sphere to cover the open space. For example, the following input will surely give a convergence. However, be careful if such a calculation is meaningful.

Best regards,

KKR Administrator

c----------------------Fe------------------------------------
go data/febig
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bcc 8.54339 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 sra mjwasa mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 500 0.01
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Fe 2 1 0.0 2
26 75
27 25
Vc 1 1.2 0.0 0 0 100
c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0 0 0 Fe
1/2x 0y 0z Vc
0x 1/2y 0z Vc
0x 0y 1/2z Vc