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 ?