[Re:01] Ni3V no convergence

Posted on : April 25, 2015 (Sat) 11:55:39

by Hitoshi Gomi

Hello Bin,

It may be useful to make the initial potential before the CPA calculation.
Following input file seems to converge.

c----------------------Ni3V----------------------------------
go data/ni3v-lro
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
sc 6.75 , 1.0 ,1.0 ,90 ,90 ,90 ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl vwn mag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.015
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ni 2 1 0.0 2 28 100
23 0
V 2 1 0.0 2 23 100
28 0
c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0 0 0 V
0.5x 0.5y 0 Ni
0.5x 0 0.5z Ni
0 0.5y 0.5z Ni
c------------------------------------------------------------

c----------------------Ni3V----------------------------------
go data/ni3v-lro
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
sc 6.75 , 1.0 ,1.0 ,90 ,90 ,90 ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl vwn mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.023
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Ni 2 1 0.0 2 28 98.5
23 1.5
V 2 1 0.0 2 23 95.5
28 4.5
c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0 0 0 V
0.5x 0.5y 0 Ni
0.5x 0 0.5z Ni
0 0.5y 0.5z Ni
c------------------------------------------------------------