I am new to this program and LAPW method. But I know its useness and purpose. Before I give my problem, I would like to give my highest evaluation on this program. The developers really did and are doing the great jobs. It will make the material calculation common to each researcher and start in truely abinitio. I had ever used several programs. But I would like to proceed with exciting.
My question is whether exciting can calculate ZnO's band and DOS etc. Or is there anything needed to be changed to satisfy this work? I have use it to calculate ZnO's band, but the results are wrong. So I really need help from developer and users who have similar expriences. Any suggestions are welcome.
I am realy appreciated for help from all of you.
Guangwei Cong
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Thank you very much for your reply and I really hope I can solve this problem with your help. Below is my input file. You can run with it and check the results.
! ZnO ground state structure (experimental)
tasks
0
10
20
scale
6.1595
avec
0.8660254 -0.5000000 0.0000000
0.0000000 1.0000000 0.0000000
0.000000 0.0000000 1.6259000
I tried your input file and the band structure seems to be identical with published LDA results, even with the relatively coarse k-point set. See J. Phys.: Condens. Matter 16 (2004) 4251–4259, for example.
Could you be more specific about what is wrong with the band structure?
Cheers
Kay.
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Thank you very much for your response. And sorry for my late reply. The results are good enough compared to that from LDA. And samely, the reduction of bandgap and Zn 3d energy position are both deviated from experiments. I know it may be difficult to solve these problems, and would you like to give me some details on why and what is the current work aiming at these problems.
Thanks alot
Cong
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Hi, every one, how do you do.
I am new to this program and LAPW method. But I know its useness and purpose. Before I give my problem, I would like to give my highest evaluation on this program. The developers really did and are doing the great jobs. It will make the material calculation common to each researcher and start in truely abinitio. I had ever used several programs. But I would like to proceed with exciting.
My question is whether exciting can calculate ZnO's band and DOS etc. Or is there anything needed to be changed to satisfy this work? I have use it to calculate ZnO's band, but the results are wrong. So I really need help from developer and users who have similar expriences. Any suggestions are welcome.
I am realy appreciated for help from all of you.
Guangwei Cong
I need a bit more information. What is your exciting.in file and what exactly goes wrong?
Kay.
Thank you very much for your reply and I really hope I can solve this problem with your help. Below is my input file. You can run with it and check the results.
! ZnO ground state structure (experimental)
tasks
0
10
20
scale
6.1595
avec
0.8660254 -0.5000000 0.0000000
0.0000000 1.0000000 0.0000000
0.000000 0.0000000 1.6259000
sppath
'../../species/'
atoms
2 : nspecies
'Zn.in' : spfname
2 : natoms
0.00000 0.00000 0.00000 0. 0. 0.
0.33333 0.66667 0.50000 0. 0. 0.
'O.in' : spfname
2 : natoms
0.00000 0.00000 0.38200 0. 0. 0.
0.33333 0.66667 0.88200 0. 0. 0.
autormt
.true.
ngridk
2 2 2
nempty
20
scissor
0.0
plot1d
8 100 : nvp1d, npp1d
0.0000 0.0000 0.5000
0.5000 0.0000 0.5000
0.5000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.5000
0.3333 0.3333 0.5000
0.3333 0.3333 0.0000
0.0000 0.0000 0.0000
I tried your input file and the band structure seems to be identical with published LDA results, even with the relatively coarse k-point set. See J. Phys.: Condens. Matter 16 (2004) 4251–4259, for example.
Could you be more specific about what is wrong with the band structure?
Cheers
Kay.
Thank you very much for your response. And sorry for my late reply. The results are good enough compared to that from LDA. And samely, the reduction of bandgap and Zn 3d energy position are both deviated from experiments. I know it may be difficult to solve these problems, and would you like to give me some details on why and what is the current work aiming at these problems.
Thanks alot
Cong