Hello Nick,
Thank you for your response,
I work with norm-conserving pseudopotentials. So, for ratsph what values should be considered. In fact, how is this variable determined for different systems?
Domakani
Best,
Domakani
Search found 9 matches
- Sun Oct 27, 2019 7:22 am
- Forum: Ground state
- Topic: DOS of Alp using the tetrahedron method
- Replies: 9
- Views: 6872
- Mon Oct 21, 2019 4:58 pm
- Forum: Ground state
- Topic: DOS of Alp using the tetrahedron method
- Replies: 9
- Views: 6872
Re: DOS of Alp using the tetrahedron method
Hello Nick, Thank you for your reply, In fact, I know any necessary things about ntypat, znucl, natom, xred and typat for this compound. I also can do necessary convergence studies on k points, ecut, and lattice parameters. I could not determine the natsph, iatsph and ratsph input variables for this...
- Mon Oct 21, 2019 10:34 am
- Forum: Ground state
- Topic: DOS of Alp using the tetrahedron method
- Replies: 9
- Views: 6872
Re: DOS of Alp using the tetrahedron method
Dear NPike,
Thank you for your response. I asked about AlP to have an example. I really feel that I need this example to have a better understanding about this problem.
Thank you very much.
Best,
Domakani
Thank you for your response. I asked about AlP to have an example. I really feel that I need this example to have a better understanding about this problem.
Thank you very much.
Best,
Domakani
- Tue Oct 08, 2019 7:51 pm
- Forum: Ground state
- Topic: DOS of Alp using the tetrahedron method
- Replies: 9
- Views: 6872
DOS of Alp using the tetrahedron method
Dear ABINIT friends, I want to calculate the partial DOS of AlP compound. I am trying to make these calculations with t38.in input file "https://docs.abinit.org/tests/v4/Input/t38.in". I have some questions about the values of natsph, iatsph and ratsph input variables. What changes should ...
- Wed Jun 12, 2019 2:46 pm
- Forum: Ground state
- Topic: Some questions about slab calculations [SOLVED]
- Replies: 8
- Views: 7161
Re: Some questions about slab calculations [SOLVED]
Hi Dear Eric,
Thanks a lot for the reply.
best wishes,
Y. A. Domakani
Thanks a lot for the reply.
best wishes,
Y. A. Domakani
- Fri May 03, 2019 10:47 am
- Forum: Ground state
- Topic: Some questions about slab calculations [SOLVED]
- Replies: 8
- Views: 7161
Re: Some questions about slab calculations [SOLVED]
Hi Dear Eric, To achieve a favorable outcome, I constructed a new ZnSe slab structure using cif2cell (tg1.ZnSe). First of all, I still have doubts about the correctness of the produced structure. Can this be a real and correct structure? If this is the case, how can I write a suitable input file for...
- Sat Mar 02, 2019 10:26 am
- Forum: Ground state
- Topic: Some questions about slab calculations [SOLVED]
- Replies: 8
- Views: 7161
Re: Some questions about slab calculations [SOLVED]
Hi Dear Eric,
Thanks a lot for the reply.
Thanks and best wishes,
Y. A. Domakani
Thanks a lot for the reply.
Thanks and best wishes,
Y. A. Domakani
- Thu Feb 28, 2019 8:09 pm
- Forum: Ground state
- Topic: Some questions about slab calculations [SOLVED]
- Replies: 8
- Views: 7161
Re: Some questions about slab calculations [SOLVED]
Hi Dear Eric, Thanks a lot for the reply. For neglecting the band gap problem with the LDA (Troullier-Martins) pseudopotential files (pspnc), I have done some calculations with the pseudodojo psp8. In the first step, optimization of the ionic positions with optcell=0 and ionmov=2, the calculations d...
- Tue Feb 26, 2019 5:56 pm
- Forum: Ground state
- Topic: Some questions about slab calculations [SOLVED]
- Replies: 8
- Views: 7161
Some questions about slab calculations [SOLVED]
Hi Dear ABINIT users, I want to perform a ZnSe slab calculations. I have built a slab consistent of 3 layers of ZnSe in the (0,0,1) direction using the cif2cell. I could only optimize the ionic positions and cell parameters using the LDA (Troullier-Martins) pseudopotential files, pspnc (gs1.in, gs2....