ABINIT Discussion Forums

Dear Prof. Bernard Amadon,
many thanks to you for your very nice advise!
Kind regards,
Steve.
Lviv Polytechnic National University
Lviv
Ukraine.

Dear Prof. B. Amadon, your advise is very needed. I calculated the spectral function, given in four last files listed in attachment. From this listing can be seen that the results for the self-energy are given for the spin up and spin down. The DOS is also spin-resolved. The question is: how to obta...

Running this program with HGH pseudopotential of Fe
povides a complete performance.
In case of PAWs it stopes after Dataset1 completion.
Regards, Steve.

By the way, in ABINIT 7.4.3 under Windows
this problem is solved completely.
Best wishes, Steve.

t37.outA t37.out t37.in Dear experts, for Fe bcc the PBE0 approach calculating running ABINIT 7.10.4 on Linux provided the folowing results (in more detail in attachments): ETOT 30 -124.41566100337 -4.82E-08 2.02E-04 6.61E-09 2.222 scprqt: <Vxc>= -4.5135628E-01 hartree At SCF step 30 nres2 = 6.61E-...

May one hope for version of the program 7.10 ABINIT under Windows? With kind regards to the creators of the program, Steve.

Dear colleagues, I do not understand why the problem of the electronic structure of the crystal GdN in the variant of the solver (# dmft_solv2 1 # Static LDA + U) is fully performed, and attempt to perform it with the solver Hubbard I (dmft_solv2 2 # Hubb I) ends with the following emergency message...

Dear Professor Joseph W. Zwanziger,
as you advised, I ran the program ecut3D, which is interactive.
It managed to do very well.
With respect, and gratitude and best wishes in your very interesting research, Steve.

Dear Professor J.W. Zwanziger, thank you very much for your advice on the further use of the data files WFK and POT. However, I work in a Windows environment and do not have the possibility of recompiled projects, as is done in UNIX or Linux. WFK and POT files are formatted in hexadecimal representa...

Dear colleagues, I have the following problem. Files _WFK and _POT contain wave functions and the potential of the crystal. I want to use for further calculations only the functions of the top of the valence band and the bottom of the conduction band and the potential of the crystal. Files _WFK and ...

I have evaluated the bands and DOS by means of PBE0 approach with PAWs with ABINIT code. The LDA+U is the mean-field approximation, depending of the Slater integrals, obtained from atomic data. Application of the latter for crystals is not a simple task because of the screening. PBE0 partly removes ...

Questions:
1) Which crystal is under consideration?
2) For which electron configuration have been generated your PAWs?
3) Which GW-model do you use?
Best wishes,
Steve.

Is it possible to implement CPA approximation with PAW.abinit, i.e. with pspcod = 7?
Best regards and thanks Steve.

You really use 1.25?
xred 0.0 0.0 0.0
0.25 1.25 0.25
Best regards, Steve.

I tried to run an example, devoted to
E(k) by means of GW with PAW.
I obtained the resuls, but the
gap in Si crystal was nearly 0.7 eV,
and with NCPP this value was 1.1 eV.
The needed file CORE was included.
I expect that GW with PAW would be
better, e.g. more precise.
Respects, Steve.

The CPA approach works very nice. But there is a problem with the impurity placing at a interstitial with probability, say 0.1. For example, the interstitial is situated in the crystal AlN (zb structure) at a point (1/2,1/2,1/2), and one needs to put the oxygen atom with probability 0.1. The formula...

I tried the program you're referring to generate PAW. It works.
I hope that I can get these long-awaited PAW. With respect and gratitude to J.-M. Beuken,
Steve.

I tried to compile the ABINIT-files and AtomPAW-files using the Intel Compiler for Windows. As a result a huge number of errors, because of preprocessors, written in C style. And I understood that it is necessary to work in the environment of Linux. Another way to get the PAWs is to deal with USPP, ...

It is meant the following:
Version 6.10.1
D.22 Upgraded version of AtomPAW (3.0.1.2) delivered as a plugin of ABINIT.
With respect, Steve.

Dear J.M. Beuken,
as I understoond, there is a possibility
to generate PAW datasets by means of ABINIT
6.6.3 for Windows 7, 64 bit?
The bin directory does not contain atompaw.exe file.
There is a need to generate PAW with a little smaller r_cut(PAW) value.
Best regards, Steve.

Last version of ABINIT for Windows - 6.6.3 runs very well in sequential and in parallel mode. It wold be very useful to update for 64 bit Windows, with inclusion the PAW dataset generator. The existing PAW datasets don't allow to calculate GaN with 3d-elements impurities, because of the overlaping, ...

Only L=2 or L=3 cases are realized.
It would be very interesting to have a possibility
to apply L=0 or L=1 for s- or p-states, e.g., to apply
the exact exchange functional in case of s- or p-elements.