Search found 10 matches

by Vladimir
Mon Aug 15, 2016 6:01 am
Forum: Ground state
Topic: outvar_i_n : Printing only first 50 k-points.
Replies: 2
Views: 3639

Re: outvar_i_n : Printing only first 50 k-points.

Thanks a lot Eric.
by Vladimir
Thu Aug 11, 2016 12:01 pm
Forum: Other tools and postprocessing in ABINIT
Topic: Problem with ABINITBandStructureMaker
Replies: 9
Views: 15959

Re: Problem with ABINITBandStructureMaker

Hi Mohamed. look in the end of your AgN3.out.in file attached (11.36 KiB). DATABASE KEY: ecut: 40.0 natom: = = 8 nband: 27.0 occopt: = = toldfe: 0.0 toldff: 0.0 tolvrs: 0.0 tolwfr: 1e-12 typat: 2 2 1 1 1 1 1 1 reciprocalvectors: 0.0 0.0884912 0.0882256 0.0944959 0.0 0.0882256 0.0944959 0.0884912 0.0...
by Vladimir
Thu Aug 11, 2016 7:54 am
Forum: Other tools and postprocessing in ABINIT
Topic: Problem with ABINITBandStructureMaker
Replies: 9
Views: 15959

Re: Problem with ABINITBandStructureMaker

Hi Vladimir, Actually to fix this error here is a simple trick that ... I suggest modifying the "AbinitBandStructureMaker.py" file by removing the float before the starter. It works well with me Mohamed Yousef Hassan, EEE department, Nanyang Technological University, Singapore. Hi Mohamed...
by Vladimir
Tue Aug 09, 2016 5:52 am
Forum: Ground state
Topic: outvar_i_n : Printing only first 50 k-points.
Replies: 2
Views: 3639

outvar_i_n : Printing only first 50 k-points.

Hi, all.

I found that only first 50 k-points printing in the log file. How can I override this statement? I want print all points.

Best. Vladimir.
by Vladimir
Sun Aug 07, 2016 7:28 am
Forum: Other tools and postprocessing in ABINIT
Topic: Problem with ABINITBandStructureMaker
Replies: 9
Views: 15959

Re: Problem with ABINITBandStructureMaker

I've got another issue: ABINITBandStructureMaker can't parse the input file with 2 datasets. traceback ========================================= AbinitBandStructureMaker.py version 1.3 ========================================= 2 dataset(s) detected Which dataset(s) do you want to use (1 to 2) ? 2 Tr...
by Vladimir
Thu Jul 28, 2016 9:35 am
Forum: Ground state
Topic: Restarting from the same WFN didn't got the same energy
Replies: 5
Views: 5055

Re: Restarting from the same WFN didn't got the same energy

To start with a new geometry is necessary not only to copy new acell but also new xred.

thanks to Jordan for helpful discussions

how to add [SOLVED] to the subj?
by Vladimir
Tue Jul 26, 2016 8:39 am
Forum: Ground state
Topic: Restarting from the same WFN didn't got the same energy
Replies: 5
Views: 5055

Re: Restarting from the same WFN didn't got the same energy

Hello Jordan. Thanks for the advice. 1. criteria for the relaxation is default tolmxf= 5.0000E-05 2. ngfft is 90 90 90 and ngfftdg is 120 125 125 in both run. I think that I have faced a bad SCF convergence. In both cases at first, we find a false SCF minimum, and then the real one. Whether it is po...
by Vladimir
Tue Jul 19, 2016 10:49 am
Forum: Ground state
Topic: Restarting from the same WFN didn't got the same energy
Replies: 5
Views: 5055

Re: Restarting from the same WFN didn't got the same energy

I'am restarting from optimized geometry and WFN, the graph demonstrate it.
by Vladimir
Tue Jul 19, 2016 6:54 am
Forum: Ground state
Topic: Restarting from the same WFN didn't got the same energy
Replies: 5
Views: 5055

Restarting from the same WFN didn't got the same energy

I'm in trouble to optimize geometry of AgN3 (silver azide). Using different PP (LDA FHI, GGA FHI, HGH NC, GGA PBE) I optimized the geometry with (optcell=1 or optcell=2), but when I restart optimization from optimized acell and WFN (with irdwfk 1 keyword) I've got different energy from previously op...
by Vladimir
Sun Jun 05, 2016 5:29 am
Forum: Ground state
Topic: Geometry Constraints for Selected Atoms
Replies: 4
Views: 4388

Re: Geometry Constraints for Selected Atoms

Hi, all.

I want to optimize geometry of some metal azides (KN3, AgN3, etc.)
It is obvious that the NN distance and NNN angle must be kept in the geometry optimization of the cell.
whether it is possible to set such constrains?

Best.
Vladimir.