Search found 9 matches

by elia
Sat Jul 13, 2019 3:05 pm
Forum: Response calculations
Topic: How to define rfdir, tolwfr, tolvrs for a slab?
Replies: 2
Views: 393

Re: How to define rfdir, tolwfr, tolvrs for a slab?

Dear Eric, thanks again for your help.
Best
elia
by elia
Fri Jul 05, 2019 7:08 pm
Forum: Response calculations
Topic: How to define rfdir, tolwfr, tolvrs for a slab?
Replies: 2
Views: 393

How to define rfdir, tolwfr, tolvrs for a slab?

Hi Dear ABINIT users,
I want to perform a nonlinear calculation for a slab with vacuum in Z direction. How should I determine rfdir, tolwfr and tolvrs?
Best
by elia
Fri May 03, 2019 10:15 am
Forum: Input file
Topic: Some questions about slab calculations [SOLVED]
Replies: 8
Views: 1195

Re: Some questions about slab calculations [SOLVED]

Dear Domakani,
I have the same problem.
Best wishes,
by elia
Thu Feb 28, 2019 4:38 am
Forum: Input file
Topic: rprim and spacegroup [SOLVED]
Replies: 5
Views: 866

Re: rprim and spacegroup [SOLVED]

Hi Anh,
Thanks a lot for the reply,,, I will try that
Regards,
Elia.
by elia
Thu Feb 21, 2019 8:09 pm
Forum: Input file
Topic: rprim and spacegroup [SOLVED]
Replies: 5
Views: 866

Re: rprim and spacegroup [SOLVED]

Dear Eric, Thank you for your answer. In order to obtain rprim, I have used rprim(i,j) = rprimd(i,j)/acell(j). ::::::::::::::::::::::::::::::::::::::::::::::::::: acell (Bohr) 7.54 7.54 45.486 rprimd 5.33 0.0 5.33 5.33 5.33 0.0 -0.16915 32.163 32.163 rprim 0.707106 0.0 0.11723 0.707106 0.707106 0.0 ...
by elia
Sun Feb 17, 2019 6:43 pm
Forum: Input file
Topic: rprim and spacegroup [SOLVED]
Replies: 5
Views: 866

rprim and spacegroup [SOLVED]

gs.out
optimization of the cell geometry
(45.68 KiB) Downloaded 83 times
Dear all,
After full optimization of the cell geometry (using optcell=2 and ionmov=2), I have obtained gs.out file. How can I determine the rprim and spacegroup?
Thanks a lot.
Best,
Elia
by elia
Mon Nov 12, 2018 3:53 pm
Forum: Input file
Topic: Optimization of the MoSSe alloy?
Replies: 0
Views: 630

Optimization of the MoSSe alloy?

Hi Dear ABINIT users, I want to alloy MoS2 compound with Se atom to construct MoS1.5Se0.5. I replaced one of the four S atoms by one Se atom. But, my optimized calculations could not be converged for atomic positions and lattice constants. I have examined some input files, but these input files coul...
by elia
Sat Oct 20, 2018 7:23 pm
Forum: Input file
Topic: Orbital distribution [SOLVED]
Replies: 2
Views: 683

Re: Orbital distribution [SOLVED]

Hi Dear. Gmatteo,

Thank you for your help and really appreciated.
I still could not use your help because I am a beginner.
Best wishes.
Elia
by elia
Thu Aug 23, 2018 8:20 pm
Forum: Input file
Topic: k point generation for hexagonal compounds
Replies: 0
Views: 1438

k point generation for hexagonal compounds

Dear Abinit users, I have read Pr. Verstraete's notes about k-point generation in ABINIT (Wed Oct 21, 2009). But, I want to do the convergence study on k-point grids for hexagonal systems similar to what ABINIT does for crystalline silicon. For hexagonal lattices, ABINIT says that one can use nshift...