moment magnetic zero

Posted on : June 13, 2018 (Wed) 10:38:15

by houssine

Dear Professor Akai;
When I run the go program of my system ZnO i made a doping with Co element I find the moment nul
here is input on which I work thank you very much
c----------------------ZnO----------------------------------
go data/ZnO
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hex 6.1227 , 1.60494553 , 1.0 , 90 , 90 , 120 ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 150 0.02
c------------------------------------------------------------
c ntyp
4
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Zn 2 2.2549 0.0 2 30 98
27 2
o 1 1.9567 0.0 2 8 100
Vc_1 2.5436 1 0.0 0 0 100
Vc_2 1.3862 1 0.0 0 0 100
c------------------------------------------------------------
c natm
8
c------------------------------------------------------------

0.33333300 -0.33333300 0.00000000 zn
-0.33333300 0.33333300 0.50000000 zn
0.33333300 -0.33333300 0.38260000 o
-0.33333300 0.33333300 -0.11740000 o
0.00000000 0.00000000 -0.28286000 Vc_1
0.00000000 0.00000000 0.21714000 Vc_1
-0.33333300 0.33333300 0.177766 Vc_2
0.33333300 -0.33333300 -0.3223400 Vc_2

[Re:03] moment magnetic zero

Posted on : June 15, 2018 (Fri) 09:16:52

by Administrator

Dear Houssine,

Vc1 1 2.54362274 0.0 2 0 100
Vc2 1 1.38628150 0.0 2 0 100

should be

Vc_1 1 2.54362274 0.0 2 0 100
Vc_2 1 1.38628150 0.0 2 0 100

Also check other places if it is exactly the same as I gave in the previous slot.

Best regards,

KKR administrator

[Re:02] moment magnetic zero

Posted on : June 14, 2018 (Thu) 22:04:14

by houssine

Dear Professor Akai;
I did the math with his data
c---------------------------------- 0 ----------------------------------
c now # can be used as comment lines as well
c--------------------------------------------
go data/GaN hex 6.1227,1.60494553,1.0,90.0,90.0,120.0,
0.001 2 sra mjw mag 2nd
update 4 20 0.015
4
c--------------------------------------------
c name of type, number of components, rtr,
c field, lmax, atomic number, concentration
c--------------------------------------------
Zn 2 2.25498243 0.0 2 30 98
27 2
O 1 1.95678211 0.0 2 8 100
Vc1 1 2.54362274 0.0 2 0 100
Vc2 1 1.38628150 0.0 2 0 100
8
1/3a -1/3b 0c Zn
-1/a 1/3b 1/2c Zn
1/3a -1/3b 0.38260c O
-1/3a 1/3b -0.11740c O
0a 0b -0.28286c Vc_1
0a 0b 0.21714c Vc_1
-1/3a 1/3b 0.17776c Vc_2
1/3a -1/3b -0.32224c Vc_2
he gives me these mistakes
file to be accessed=data/ZnO
At line 25 of file source/redata.f
Fortran runtime error: End of file
Error termination. Backtrace:
#0 0x2b5717c01f1a
#1 0x2b5717c02a75
#2 0x2b5717c0322c
#3 0x2b5717ccf1f3
#4 0x2b5717cc6d0e
#5 0x2b5717cc9e36
#6 0x55c3197db3fc
#7 0x55c3197b125e
#8 0x55c31979d3af
#9 0x55c31979b7ff
#10 0x55c3197999ee
#11 0x2b57186853f0
#12 0x55c319799a29
#13 0xffffffffffffffff

[Re:01] moment magnetic zero

Posted on : June 13, 2018 (Wed) 11:19:36

by Administrator

Dear Houssine,

your input file is quite imprecise. It would never run.
Please try the following corrected input for ZnO doped with Co. The result would be definitely magnetic.

Best regards,

KKR Administrator

c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hex 6.1227 , 1.60494553 , 1.0 , 90 , 90 , 120 ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 150 0.02
c------------------------------------------------------------
c ntyp
4
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Zn 2 2.2549 0.0 2 30 98
27 2
O 1 1.9567 0.0 2 8 100
Vc_1 1 2.5436 0.0 0 0 100
Vc_2 1 1.3862 0.0 0 0 100
c------------------------------------------------------------
c natm
8
c------------------------------------------------------------
1/3a -1/3b 0c Zn
-1/a 1/3b 1/2c Zn
1/3a -1/3b 0.38260c O
-1/3a 1/3b -0.11740c O
0a 0b -0.28286c Vc_1
0a 0b 0.21714c Vc_1
-1/3a 1/3b 0.17776c Vc_2
1/3a -1/3b -0.32224c Vc_2