Re: Input data of SiF4(in English)

Posted on : March 14, 2003 (Fri) 15:13:00

by Kobayashi Kazuaki

I think following data is correct for input.

0.00000a 0.00000b 0.00000c Si
0.33000a 0.33000b 0.33000c F
0.33000a -0.33000b -0.33000c F
-0.33000a 0.33000b -0.33000c F
-0.33000a -0.33000b 0.33000c F

Re^2: Input data of SiF4(in English)

Posted on : March 14, 2003 (Fri) 16:39:26

by Misako Iwasawa

Thank you for your advice.
But this data don't work correctly.

Re^3: Input data of SiF4(in English)

Posted on : March 14, 2003 (Fri) 17:04:07

by Misako Iwasawa

Original data is as follows.

-------------------------------------------------------
go sif4.data bcc 9.600000 1.0000 1.0000 90.0 90.0 90.0
0.001 1.8 nrl mjw mag 2nd
update 3 300 0.002
2
Si 1 0 0.0 2 14 100
F 1 0 0.0 2 9 100
5
0.00000a 0.00000b 0.00000c Si
0.33000a 0.33000b 0.33000c F
-0.33000a 0.00000b 0.00000c F
0.00000a -0.33000b 0.00000c F
0.00000a 0.00000b -0.33000c F
--------------------------------------------------------

Re^4: Input data of SiF4(in Japanese)

Posted on : March 14, 2003 (Fri) 18:07:57

by 小林一昭

>Original data is as follows.
>
>-------------------------------------------------------
>go sif4.data bcc 9.600000 1.0000 1.0000 90.0 90.0 90.0
>0.001 1.8 nrl mjw mag 2nd
>update 3 300 0.002
> 2
> Si 1 0 0.0 2 14 100
> F 1 0 0.0 2 9 100
> 5
> 0.00000a 0.00000b 0.00000c Si
> 0.33000a 0.33000b 0.33000c F
> -0.33000a 0.00000b 0.00000c F
> 0.00000a -0.33000b 0.00000c F
> 0.00000a 0.00000b -0.33000c F
>--------------------------------------------------------

　先ほどまで日本語の打てない環境だったのですが、現在日
本語入力が可能となったので、日本語で書きます。

　座標に関しては、すみません、筆者が間違っていたようで
す、ｂｃｃとしての単位胞を考えるのなら、上記の入力座標
で正しいと思います。

　ただ、実際の計算プログラムで、ｂｃｃのセルをどのよう
に定義して扱っているかは、筆者は知らないので、そこら辺
に何かあるのかもしれません。これは、小谷さんに頼るしか
ないかと思います。

　あまりお役に立てなくて申し訳ないです。

Re^4: Input data of SiF4(in English) ---It seems a bug of AkaiKKR.

Posted on : March 14, 2003 (Fri) 18:12:30

by takao kotani

I observed the same output you mentioned.
I changed 0.33 to 0.5 (higher symmetry). Then it works.
But 0.49 would not work. Maybe because of a bug in a routine to check the crystal symmetry.
Anyway the solids does not have good spece filling and requires empty sphere as below.

takao



===========================================================
I recommend you to install XtalEdit to Windows(is better) anyway.
You need to install python2.2 or above and Numerical python.
Not so difficult for Windows.
After XtalEdit started, put your input to EditorWindow
and push imort button of AkaiKKR.
I did it and it was well translated to csy form (standard format in XtalEdit).
Then push rasmol button. I could see the crystal structure.
(add
CV1=a*EX
CV2=a*EY
CV3=a*EZ
so as to see the cell by conventional vectors).

I also push Gen 0 so as to check the crystal symmetry.
It seem OK. The neibor pair tabel shown in ResultWindow is
ib jb cl1 cl2 Pos(jb)-Pos(ib) Dist sumrs Ovlp %
1 1 Si Si 4.800 -4.800 -4.800 8.314 0.000 -8.31-100.0
1 2 Si F 1.584 1.584 1.584 2.744 0.000 -2.74-100.0
1 3 Si F 1.584 -1.584 -1.584 2.744 0.000 -2.74-100.0
1 4 Si F -1.584 1.584 -1.584 2.744 0.000 -2.74-100.0
1 5 Si F -1.584 -1.584 1.584 2.744 0.000 -2.74-100.0
...
See Dist, which means distance. The crystal structure is OK?
It seems to have very huge empty space, so I think it will be better to add empty spheres as
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
Vc means empty sphere. Anyway AkaiKKR might be not so suitable to calculate such materials.
It dependes on what quantities you want to calculate...
Anyway the input does not work now...
I have to report it to Prof.Akai.

Re^5: Input data of SiF4(in English) ---It seems a bug of AkaiKKR.

Posted on : March 17, 2003 (Mon) 11:31:07

by Misako Iwasawa

Thank you for your helpful advice.

I have a question.

In bcc, the point (0,0,0) is expanded to (0.5a, 0.5b, 0.5c) automatically.
How about another point ? For example, (0.33a, 0.33b, 0.33c).
Is it expanded to (0.83a, 0.83b, 0.83c) automatically ?

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

--------------------------------------------------------