what is wrong with my calculation?

Posted on : November 26, 2007 (Mon) 17:41:11

by phyfsw

As a beginner for using the KKR code, I want to calculate the energy for the ferromagnetic phase and some properties for the Fe dope GaN with 5% concentration. I use the following input file
#################### Wurtzite GaFeN #####################
# calctyp file
go data/GaFeN
# brvtyp a c/a b/a alpha beta gamma
hcp 6.01 1.626 1.00 90 90 120
# edelt ewidth reltyp sdftyp magtyp
0.001 2.5 nrl vbh mag
# record outtyp bzqlty maxiter pmix
init update t 200 0.02
# ntyp
2
# type ncmp rmt field lmx anclr conc
GaFe 2 0.0 0 2 31 95
26 5.0
N 1 0.0 0 2 7 100
# natm
4
0.33333 0.66667 0.500 GaFe
0.66667 0.33333 0.000 GaFe
0.33333 0.66667 0.875 N
0.66667 0.33333 0.375 N




and obtained the following output file



***** self-consistent iteration starts *****
GaFe_2 N_2
itr= 1 neu= -3.7381 moment= 0.4465 te= -7739.1621043 err= 0.898
itr= 2 neu= -3.7024 moment= 0.0428 te= -7739.7041721 err= 0.880
itr= 3 neu= -3.8480 moment= -0.8563 te= -7740.3522298 err= 0.838
itr= 4 neu= -4.2771 moment= -0.0061 te= -7741.8991288 err= 0.815
itr= 5 neu= -4.3062 moment= -0.8825 te= -7742.6454009 err= 0.779
itr= 6 neu= -5.2622 moment= 0.4719 te= -7743.0045755 err= 0.572
itr= 7 neu= -1.5672 moment= 0.1368 te= -7744.2678930 err= 0.657
itr= 8 neu= -1.3672 moment= -0.0141 te= -7743.6864778 err= 0.624
itr= 9 neu= -1.1245 moment= -0.0173 te= -7745.8229268 err= 0.537
itr= 10 neu= -0.5209 moment= 0.0098 te= -7745.1154409 err= 0.497
***wrn in spmain...etop>ew+ez; iteration stopped
interval= 11 cpu time= 14.62 sec
sdftyp=vbh reltyp=nrl dmpc=0.020
GaFe_2 N_2
itr= 11 neu -0.5209 chr,spn 35.3083 0.0098 intc,ints 14.0207 0.0562
rms err= 0.121 0.497 -1.228 0.120 0.496 -1.083

ef= 0.9116227 0.9084101 def= 3.4789884 3.1040019
total energy= -7745.1154409


However, after several self-consistent iteration, there is an errors - wrn in spmain...etop>ew+ez; iteration stopped - in outfile. How to deal with problem? Are there some errors in my input file?
Please tell me how to deal with it ?

Re:what is wrong with my calculation?

Posted on : February 13, 2008 (Wed) 09:22:25

by Haris

I also have the same problem. I calculated the wurtzite ZnO using cpa2002v006d, and the output file showed error like above.
Based on example of (In,Mn)As provided by Prof. Akai, the code was written using extra empty muffin-tin potentials on the antibond site. Do we have to put the same extra empty muffin-tin potentials for wurtzite structure? And also about the atom positions, it was written only 4 atoms in the unit cell, but as we know zinc-blende lattice has 8 atom in the unit cell.
Please help us...

# Sample of(In,Mn)As provided by Prof. Akai
go data/inmn6mn0as0as fcc 11.45,,,,,,
0.001 1.4 nrl mjw mag 2nd
update 4 40 0.024
4
InMn 4 1 0 2 49 94
25 6
25 0
33 0
As 1 1 0 2 33 100
Vc1 1 1 0 0 0 100
Vc2 1 1 0 0 0 100
4
0.0 0.0 0.0 InMn
0.25 0.25 0.25 As
0.5 0.5 0.5 Vc1
0.75 0.75 0.75 Vc2

Re:what is wrong with my calculation?

Posted on : February 13, 2008 (Wed) 12:56:53

by Akai

Just restart the calculation with the same input file. Then the program generates a new
ew and ez and continues the calculation. The message warns that the energy
range that is specified by ew and ez are not suitable anymore.



>As a beginner for using the KKR code, I want to calculate the energy for the ferromagnetic phase and some properties for the Fe dope GaN with 5% concentration. I use the following input file
>#################### Wurtzite GaFeN #####################
># calctyp file
> go data/GaFeN
># brvtyp a c/a b/a alpha beta gamma
> hcp 6.01 1.626 1.00 90 90 120
># edelt ewidth reltyp sdftyp magtyp
> 0.001 2.5 nrl vbh mag
># record outtyp bzqlty maxiter pmix
> init update t 200 0.02
># ntyp
> 2
># type ncmp rmt field lmx anclr conc
> GaFe 2 0.0 0 2 31 95
> 26 5.0
> N 1 0.0 0 2 7 100
># natm
> 4
> 0.33333 0.66667 0.500 GaFe
> 0.66667 0.33333 0.000 GaFe
> 0.33333 0.66667 0.875 N
> 0.66667 0.33333 0.375 N
>
>
>
>
> and obtained the following output file
>
>
>
>***** self-consistent iteration starts *****
> GaFe_2 N_2
> itr= 1 neu= -3.7381 moment= 0.4465 te= -7739.1621043 err= 0.898
> itr= 2 neu= -3.7024 moment= 0.0428 te= -7739.7041721 err= 0.880
> itr= 3 neu= -3.8480 moment= -0.8563 te= -7740.3522298 err= 0.838
> itr= 4 neu= -4.2771 moment= -0.0061 te= -7741.8991288 err= 0.815
> itr= 5 neu= -4.3062 moment= -0.8825 te= -7742.6454009 err= 0.779
> itr= 6 neu= -5.2622 moment= 0.4719 te= -7743.0045755 err= 0.572
> itr= 7 neu= -1.5672 moment= 0.1368 te= -7744.2678930 err= 0.657
> itr= 8 neu= -1.3672 moment= -0.0141 te= -7743.6864778 err= 0.624
> itr= 9 neu= -1.1245 moment= -0.0173 te= -7745.8229268 err= 0.537
> itr= 10 neu= -0.5209 moment= 0.0098 te= -7745.1154409 err= 0.497
> ***wrn in spmain...etop>ew+ez; iteration stopped
> interval= 11 cpu time= 14.62 sec
> sdftyp=vbh reltyp=nrl dmpc=0.020
> GaFe_2 N_2
> itr= 11 neu -0.5209 chr,spn 35.3083 0.0098 intc,ints 14.0207 0.0562
> rms err= 0.121 0.497 -1.228 0.120 0.496 -1.083
>
> ef= 0.9116227 0.9084101 def= 3.4789884 3.1040019
> total energy= -7745.1154409
>
>
> However, after several self-consistent iteration, there is an errors ?wrn in spmain...etop>ew+ez; iteration stopped ?in outfile. How to deal with problem? Are there some errors in my input file?
>Please tell me how to deal with it ?