convergence problem

Posted on : December 31, 2010 (Fri) 19:47:09

by abdelfattah elamiri

I am as beginner on CPA-KKR code calculation. I try to have dos of CoCu with following input file
dos co

fcc 6.77 1.0 1.0, , , ,

0.001 1.2 nrl mjw mag 2nd

update 4 200 0.02

1

CoCu 2 0 0 2 27 20

29 80

1

0.00000 0.00000 0.00000 CoCu
I obtain the followin message
.....................
core configuration for Z= 27
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0
down 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0

core configuration for Z= 29
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0
down 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0

***** self-consistent iteration starts *****
CoCu
**itr= 1 neu= 1.0853 moment= 0.0305 te= -3171.6717747 err= 0.768
*** no convergence
interval= 1 cpu time= 3.97 sec
sdftyp=mjw reltyp=nrl dmpc=0.020
CoCu
itr= 1 neu 1.0853 chr,spn 11.6458 0.0305 intc,ints -0.2552 -0.0007
rms err= 0.768 0.599 0.756 0.600
ef= 0.6355476 0.6392395 def= 0.1001115 0.6891192
total energy= -3171.6717747
.............................
Please help me
Bests regards