Re^6: Input data of SiF4(in English) ---It seems a bug of AkaiKKR.

Posted on : March 17, 2003 (Mon) 13:45:15

by takao kotani

>In bcc, the point (0,0,0) is expanded to (0.5a, 0.5b, 0.5c) automatically.

I do not understand what you mean.
a,b,c mwans primitive vectors in AkaiKKR.
(0,0,0) is not equivalent to (0.5a, 0.5b, 0.5c).

My test input is
#----------------------- input data ----------------------------#
# go/ngo/dos/dsp/spc file name
go sif4.data
#- primitive vector --------------------------------------#
# this aux option is only effective for newest versions of AkaiKKR
aux
-0.500000000000 0.500000000000 0.500000000000
0.500000000000 -0.500000000000 0.500000000000
0.500000000000 0.500000000000 -0.500000000000
9.600000000000
#- edelt ewidth nrl/sra mjw/vbh/vwn mag/nmag/-mag/rvrs/kick ------#
0.0010 1.2000 nrl mjw mag
#- init/1st/2nd quit/update 0/1/2/../t/l/m/h/u iteration pmix -#
2nd update 3 300 0.00200
#- number of type -----------------------------------------------#
3
# type components rtin field l_max Z concentration----------#
Si 1 0 0.0 2 14 100.00
Vc 1 0 0.0 2 0 100.00
F 1 0 0.0 2 9 100.00
# number of atoms------------------------------------------------#
8
#- position ---------------------------------------------- type -#
0.000000000000a 0.000000000000b 0.000000000000c Si
0.330000000000a 0.330000000000b 0.330000000000c F
-0.330000000000a 0.000000000000b 0.000000000000c F
0.000000000000a -0.330000000000b 0.000000000000c F
0.000000000000a 0.000000000000b -0.330000000000c F
0.000000000000a 0.500000000000b 0.500000000000c Vc
0.500000000000a 0.000000000000b 0.500000000000c Vc
-0.500000000000a -0.500000000000b 0.000000000000c Vc


This is generated through XtalEdit with
--------------------------------------------------------
a= 9.600000
coa=1.
boa=1.
PV1= -0.500000000000 *a*EX + 0.500000000000 *a*EY + 0.500000000000 *a*EZ
PV2= 0.500000000000*boa *a*EX + -0.500000000000*boa *a*EY + 0.500000000000*boa *a*EZ
PV3= 0.500000000000*coa *a*EX + 0.500000000000*coa *a*EY + -0.500000000000*coa *a*EZ

CV1=a*EX
CV2=a*EY
CV3=a*EZ

SITE CLASS=Si, POS= 0.000000000000 *PV1 +0.000000000000 *PV2 +0.000000000000 *PV3
SITE CLASS=F, POS= 0.330000000000 *PV1 +0.330000000000 *PV2 +0.330000000000 *PV3
SITE CLASS=F, POS= -0.330000000000 *PV1 +0.000000000000 *PV2 +0.000000000000 *PV3
SITE CLASS=F, POS= 0.000000000000 *PV1 -0.330000000000 *PV2 +0.000000000000 *PV3
SITE CLASS=F, POS= 0.000000000000 *PV1 +0.000000000000 *PV2 -0.330000000000 *PV3
SITE CLASS=Vc, POS= 0.000000000000 *PV1 +0.500000000000 *PV2 +0.500000000000 *PV3
SITE CLASS=Vc, POS= 0.500000000000 *PV1 +0.000000000000 *PV2 +0.500000000000 *PV3
SITE CLASS=Vc, POS= -0.500000000000 *PV1 -0.500000000000 *PV2 +0.000000000000 *PV3

CLASS Si ATOM=(14:100), LMX=2, RMT=0
CLASS Vc ATOM=(0:100), LMX=2, RMT=0
CLASS F ATOM=(9:100), LMX=2, RMT=0


go ='go'
fname = 'sif4.data'
edelta = 0.001
ewidth = 1.2
reltyp = 'nrl'
sdftyp = 'mjw'
magtyp = 'mag'
record = '2nd'
outtyp = 'update'
bzqlty = '3'
maxitr = 300
pmix = 0.002
CLASS Si field=0.0
CLASS Vc field=0.0
CLASS F field=0.0

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