Hi Jordan.
Thanks for reply. I have used acell =3.89239000 3.89239000 3.89239000. I have just forgot to paste it here. so should I use the acell value which you have suggested?
Thanks.
Search found 4 matches
- Thu Oct 13, 2016 8:49 am
- Forum: Ground state
- Topic: Structural optimization error
- Replies: 3
- Views: 4094
- Wed Oct 12, 2016 4:15 pm
- Forum: Ground state
- Topic: Structural optimization error
- Replies: 3
- Views: 4094
Structural optimization error
Hi abinit user, I am working on structural optimization for PbTiO3. but every time I am getting boxcut error. even though I am reducing ecut or increasing ngkpt is not working for me. Please help. here is the content of input file. #Definition of the atom types ntypat 3 znucl 82 22 8 #Definition of ...
- Wed Oct 12, 2016 9:23 am
- Forum: Ground state
- Topic: DOS AND PDOS for PbTiO3
- Replies: 1
- Views: 4134
DOS AND PDOS for PbTiO3
Hi Abinit users, I wanted to calculate total density of states and partial density of states for PbTiO3.I have used HGH pseudopotential. here is the the content of of my input file. As PbTiO3 is an insulator in cubical phase. I should get a band but I am not able to observe it also I am not able to ...
- Wed Sep 21, 2016 8:56 am
- Forum: Ground state
- Topic: Density of states at zero and non zero temperature
- Replies: 0
- Views: 1853
Density of states at zero and non zero temperature
Hi,
I am interested in calculating density of states at zero and non zero temperature. I am able to calculate the density of states at zero temperature i,e for ground state but not able to figure out to do the same at non zero temperature. Please suggest me a way to do it.
Thanks.
I am interested in calculating density of states at zero and non zero temperature. I am able to calculate the density of states at zero temperature i,e for ground state but not able to figure out to do the same at non zero temperature. Please suggest me a way to do it.
Thanks.