ABINIT Discussion Forums

Thanks a lot Eric.

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...

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...

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.

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...

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?

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...

I'am restarting from optimized geometry and WFN, the graph demonstrate it.

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...

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.