Search found 4 matches
- Tue Sep 09, 2014 7:39 pm
- Forum: Ground state
- Topic: Calculation with monoclinic-like distortion.LiFePO4
- Replies: 0
- Views: 1643
Calculation with monoclinic-like distortion.LiFePO4
Hello I try to compute elastic constant for orthorombic structure of LiFePO4 using finite difference because I use PAW Consider C66 from literature distortion matrix below: b=0.0001 u = 1/(1-b^2)^(1/2) = 1.000000005 D = (u, b*u, 0) (b*u, u, 0) (0, 0, 0) so: rprim1 1.000000005 0.0001000000005 0 0.000...
- Mon Sep 08, 2014 8:49 am
- Forum: Ground state
- Topic: GS LiFePO4 : gradients have not converged yet [SOLVED]
- Replies: 3
- Views: 5850
Re: GS LiFePO4 : gradients have not converged yet [SOLVED]
Thank you very much Eric I have success with occopt = 6 (I ve heard that this option good for transitional metal), besides occopt I use spin-polarized computation - for "Fe" - "+--+"(spin directions), potentials : *_ps.abinit.paw(paw from uspp), ntime 50 I dont fix Lithium positi...
- Mon Aug 11, 2014 11:01 pm
- Forum: Response calculations
- Topic: elastic.finite difference.orthorombic structure
- Replies: 0
- Views: 2142
elastic.finite difference.orthorombic structure
Hi, I need to compute elastic constants of orthorombic structure : C11, C22, C33, C44, C55, C66, C12, C13, C23 I use PAW and LDA+U(Abinit 7.8.1) to compute ground state of orthorombic structure. As I understand that the strain perturbation is not implemented in PAW. So I use finite difference calcul...
- Thu Jul 31, 2014 12:59 am
- Forum: Ground state
- Topic: GS LiFePO4 : gradients have not converged yet [SOLVED]
- Replies: 3
- Views: 5850
GS LiFePO4 : gradients have not converged yet [SOLVED]
Hi, I'm studying LiFePO4 (Pnma 62 orthorombic, 28 atoms in unit cell). 1)I have prepared *.in file from cif(data_72545-ICSD) - https://github.com/materialsproject/pymatgen/blob/master/test_files/MultiStructure.cif 2)then I have fixed positions of Li atom (x y z : 0 0 0) and y = 1/4 of Fe, P, O1, O2 ...