DOS calculation of ZnO doped Co

Posted on : May 04, 2016 (Wed) 01:43:09

by MOUNA

Dear Professor hisazumi,
I have done an exemplary job of doping ZnO with Co, to calculate back with the code cpa I always get a symmetry between spin up and spin down when I draw the graph. For the input I think it is correct then I do not know where is the problem!
That input ZnCoO

go data/ZnCoO
hcp 6.1415,1.6018,,,,,
0.001 2.5 sra mjw mag 2nd
update 4 100 0.01
2
ZnCo 2 1.0 0.0 2 30 95
27 5
O 1 1.0 0.0 2 8 100

4
0.333333a -0.333333b 0.000000c ZnCo
-0.333333a 0.333333b 0.500000c ZnCo
0.333333a -0.333333b 0.382600c O
0.333333a 0.333333b -0.117400c O

[Re:01] DOS calculation of ZnO doped Co

Posted on : May 04, 2016 (Wed) 09:47:38

by Administrator

Dear Mauna,
if you would like to calculate wurtzite (ZnCo)O, the atomic positions you specified are completely wrong. For example, you may use the following input:

go data/ZnCoO
hcp 6.1415,1.6018,,,,,
0.001 1.8 sra mjw mag 2nd
update 4 40 0.01
2
ZnCo 2 1.0 0.0 2 30 95
27 5
O 1 1.0 0.0 2 8 100

4
1/3a -1/3b 0c ZnCo
-1/3a 1/3b 1/2c ZnCo
1/3a -1/3b 0.3826c O
-1/3a 1/3b 0.8826c O

First, remove your data file to delete the wrong history by
> rm data/ZnCoO

then start your calculation. The iteration stop after 40 iterations.
Then you have to restart the calculation several times.