Error message with Wurtzite GaN

Posted on : December 20, 2005 (Tue) 02:44:58

by Sebastien Beysserie

Hi,
I consistently get an error message "wrn in spmain...etop

#################### Wurtzite GaN #####################
# calctyp file
go GaN
#
# brvtyp a c/a b/a alpha beta gamma
hex 3.189 1.62 1.00 90 90 120
#
# edelt ewidth reltyp sdftyp magtyp
0.001 2.0 nrlls mjw nmag
#
# record outtyp bzqlty maxiter pmix
init update t 200 0.0
#
# ntyp
2
# type ncmp rmt field lmx anclr conc
Ga 1 0 0 2 31 100
N 1 0 0 2 7 100
# natm
4
0.0 0.0 0.0 Ga
0.3333 0.6666 0.5 Ga
0.0 0.0 0.375 N
0.3333 0.6666 0.875 N
############################# end #######################


The program stops the iterative process with the following message:


#########################################################
***** self-consistent iteration starts *****
Ga_2N_2
itr= 1 neu=-50.9942 moment= 0.0000 te= -7522.4303877 err=
0.165
itr= 2 neu=-50.9931 moment= 0.0000 te= -7522.4293597 err=
0.165
itr= 3 neu=-50.9909 moment= 0.0000 te= -7522.4228068 err=
0.165
itr= 4 neu=-50.9787 moment= 0.0000 te= -7522.2751124 err=
0.165
itr= 5 neu=-50.7460 moment= 0.0000 te= -7522.1561682 err=
0.165
itr= 6 neu=-50.7098 moment= 0.0000 te= -7521.2756276 err=
0.163
itr= 7 neu=-50.4977 moment= 0.0000 te= -7521.8970934 err=
0.164
itr= 8 neu=-50.4941 moment= 0.0000 te= -7521.8992191 err=
0.164
itr= 9 neu=-50.4897 moment= 0.0000 te= -7521.8837177 err=
0.164
itr= 10 neu=-50.2537 moment= 0.0000 te= -7521.5728899 err=
0.163
***wrn in spmain...etop interval= 11 cpu time= 5.00 sec
sdftyp=mjw reltyp=nrlls dmpc=0.000
Ga_2N_2
itr= 11 neu-50.2537 chr,spn 1.8580 0.0000 intc,ints 52.1083
0.0000
rms err= 0.163 -0.008 0.163 -0.008
ef= 0.9127267 0.9127267 def= 1.1172784 1.1172784
total energy= -7521.5728899
#########################################################

Is there any way to avoid this error message or is there an error in my input file?
Any help is greatly appreciated, thank you.
Sebastien