ABINIT Discussion Forums

Hi All, I found something strange with the LDA PAW datasets of Cr (https://www.abinit.org/ATOMICDATA/024-cr/Cr.LDA_PW-JTH.xml) and Cu (https://www.abinit.org/ATOMICDATA/029-cu/Cu.LDA_PW-JTH.xml), namely the all-electron (AE) partial wave of 4s in both cases do not have the correct number of radial n...

Hi ketong, In addition, do you have some suggestions or tricks about the setting of "iprcel", "diemac" and "diemix"? unfortunately, I don't! Sorry, I didn't do much test for those parameters. Since my systems are too big, testing those parameters will be time consuming....

Hi ketong,

Yes, it's been deleted since then! But, since my systems are big, the calculation time (scfcv time) is still long but now "comparable" to VASP because the first few scf cycles now take significantly less time.

Hi Matthieu,

thanks for the answer!

Yeah, I know that prtdos has the gaussian option too, but I need the tetrahedron table for post-processing calculations.

If I may give a feedback for a future version of ABINIT; Could the table be output too in some file (by some variable or by default)? Thanks!

Hi all,

according to the manual prtdos is used to calculate DOS with the tetrahedron method. Is there a way to see the tetrahedron table used in the aforementioned calculation? In other words, does ABINIT output this table in some output file?

Thanks!

Thanks, Eric!

By any chance, do you know when ABINIT will be able to include SOC within HSE functionals?

Ryky

Hi all, I've been trying to do a spin-orbit calculation with a HSE functional, but the calculation always stopped with the following error: Hartree-Fock option can be used only with option nspinor=1. Is there a way to make spin-orbit calculations compatible with any HSE functional in ABINIT? Thanks!

Thanks Eric!

Hello,

is it possible to restart an scf calculation with a different set of kpoints but using the wavefunction data from the previous calculation?

Thanks!

Dear all, I've been calculating a system with two slightly different structures, say structures A & B. The first set of calculations using occopt 6 and resulted in the total energy of A (EA) smaller than the total energy of B (EB). However, when I use occopt 7 the results show that EB < EA. Has ...

Hi woffermans, it seems the culprit was iprcel; because of this, the first few SCF cycles took so many hours. In my opinion, somehow the following note about iprcel in the online manual is a bit misleading: For non-homogeneous relatively large cells iprcel = 45 will likely give a large improvement o...

Hi All, I use a JTH PAW dataset from my calculation and the file lists the following parameter: <pw_ecut low="12.00" medium="12.00" high="12.00"/>. If I understand correctly this pw_ecut is the recommended value to bet set as "ecut" in the input file. Am I rig...

Hi Eric, I made some trial calculations with similar kind of systems but with a lot smaller size of unit cell; i.e. still 2D systems with 2 atoms per unit-cell, and thus the timing was a lot faster. In these cases, the setup with iprcel 44 finished faster than cases with other iprcel values. So I ju...

Hi woffermans,

I also tried with both calculations using the Fermi smearing (ISMEAR -1 & occopt 3) and the conclusion regarding the calculations' speed doesn't not change much!

Hi woffermans, If I understand you correctly, then you need more time per electronic cycle as well as more cycles for your ABINIT calculation, compared to VASP. Moreover the difference is significant. It is not just a couple of minutes and 3 cycles less or more. Yes, that's correct; for the comparis...

Hi onion2440,

after 300 cycles the maximum energy diff is around 10 Ha, which is >> 1e-9 Ha. So even if I increase toldfe to, let's say, 1e-7, the overall calculation is still very expensive. Maybe any clue how to improve/speed-up the calculation time per cycle?

Hi Woffermans, Thanks for the reply! The calculation is slow in terms of time per SCF-cycle and convergence speed; it took around 2 hours per SCF-cycle and the calculation isn't converged after 300 cycles. Also please kindly find attached the PAW potential I use! And any further suggestion is welcom...

Hi All, I'm a new member in the forum; thanks for providing this forum. Currently, I'm trying to do a ground-state calculation for a nanoribbon system consisting of 30 atoms per cell with the following SCF-related parameter setup: # SCF cycle parameters ecut 12. pawecutdg 30. nstep 300 nband 150 tol...