Search found 469 matches

by ebousquet
Thu Dec 10, 2020 2:31 pm
Forum: Response calculations
Topic: Computing the relaxed ion elastic tensor
Replies: 8
Views: 1525

Re: Computing the relaxed ion elastic tensor

Dear Salah, Comment regarding the first problem: relaxed ions means you want the effect of atoms moving due to the change of interatomic force constants related to a strain perturbation such that you nee calculation of phonons to get it, see: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.72...
by ebousquet
Sun Dec 06, 2020 5:44 pm
Forum: Input file
Topic: Posdoppler variable missing
Replies: 3
Views: 912

Re: Posdoppler variable missing

Dear Error123,
The tutorial input file works fine on my side. Which version of Abinit are you using? If it is the latest, could you check that there is no hidden typo in the flag name?
Best wishes,
Eric
by ebousquet
Sun Dec 06, 2020 5:38 pm
Forum: Response calculations
Topic: Computing the relaxed ion elastic tensor
Replies: 8
Views: 1525

Re: Computing the relaxed ion elastic tensor

Dear Salah,
How the SCF of each DFPT calculations are converged?
Best wishes,
Eric
by ebousquet
Tue Dec 01, 2020 4:18 pm
Forum: Theory
Topic: Determine Hubbard U [SOLVED]
Replies: 2
Views: 1732

Re: Determine Hubbard U [SOLVED]

Dear Andy,
There is a PhD thesis about that comparison but it is in French...
http://www.theses.fr/2018SACLS520
You can check the published papers of this guy and Bernard Amadon to have some English info.
Best wishes,
Eric
by ebousquet
Tue Dec 01, 2020 4:15 pm
Forum: Ground state
Topic: scf convergence issue: isolated systems in PBE + halogen elements
Replies: 1
Views: 405

Re: scf convergence issue: isolated systems in PBE + halogen elements

Hi Marco,
Hard to say... I guess you are running with PAW, right? JTH vs GBRV?
Did you test with increasing nline, or playing with diemac and diemix?
Cheers,
Eric
by ebousquet
Tue Dec 01, 2020 4:12 pm
Forum: Ground state
Topic: How do you calculate defect formation energies?
Replies: 3
Views: 977

Re: How do you calculate defect formation energies?

Dear Kjell, I cannot help you in calculating the formation energy but I would start to not relax the cell parameter as for a concentration going to zero the cell parameter should be the pure bulk one. Additionally, if you have to add a charge to the supercell to get charge neutrality, then 100% sure...
by ebousquet
Tue Dec 01, 2020 3:54 pm
Forum: Response calculations
Topic: Strange divergence in phonon calculation
Replies: 15
Views: 3039

Re: Strange divergence in phonon calculation

Dear Andy, OK, thank you for testing that, it is good to see that it works for bulk but not with vacuum... I cannot tell you more at this stage, I'll have to test it myself to see what can be wrong or what can be done to get convergence. I' told about this problem to the developers, lets see... Best...
by ebousquet
Wed Nov 18, 2020 9:00 am
Forum: Pseudopotentials and PAW datasets
Topic: Reading psml pseudodojo potentials with spin-orbit
Replies: 5
Views: 4428

Re: Reading psml pseudodojo potentials with spin-orbit

Dear Danny, It is confirmed that the psml+soc is not interfaced in Abinit, I've put this issue in Git with a clear reply: https://gitlab.abinit.org/trunk/abinit/-/issues/103 Thank you for reporting the problem. In the mean time, do you really need to read a psml, are they from pseudodojo? If yes you...
by ebousquet
Tue Nov 17, 2020 4:35 pm
Forum: Response calculations
Topic: Which vdw_xc can be used for DFPT? [SOLVED]
Replies: 2
Views: 486

Re: Which vdw_xc can be used for DFPT? [SOLVED]

Dear Bo,
I'm not specialist of vdW but the DFPT implementation should be the one corresponding to this paper:
https://journals.aps.org/prb/abstract/1 ... .93.144304
Best wishes,
Eric
by ebousquet
Tue Nov 17, 2020 3:57 pm
Forum: Response calculations
Topic: Strange divergence in phonon calculation
Replies: 15
Views: 3039

Re: Strange divergence in phonon calculation

Dear Andy,
Another remark: you put 35 bands in your calculation this means, at least with JTH pseudos, that you'll not have any empty bands. If you use metallic occupation, you'll better put more bands (maybe 5-10 more) to be sure things are OK.
Could test this option?
Eric
by ebousquet
Thu Nov 12, 2020 12:24 pm
Forum: Response calculations
Topic: Calculating eigenvectors for the dielectric tensor of Hafnia
Replies: 6
Views: 874

Re: Calculating eigenvectors for the dielectric tensor of Hafnia

Dear Qwin, The last error message you report is quite clear I think: you have an unstable phonon mode at Gamma (probably polar) such that the dielectric is not defined. It is possible that the space group in which you are running corresponds to a high-symmetry phase which is not stable and you'll no...
by ebousquet
Thu Nov 12, 2020 12:18 pm
Forum: Response calculations
Topic: Strange divergence in phonon calculation
Replies: 15
Views: 3039

Re: Strange divergence in phonon calculation

Dear Andy, Did you use a larger tsmear finally and this does not help? Hard to say where the problem can come from, did you try with a different set of atomic data for example (GBRV http://www.physics.rutgers.edu/gbrv/ PAW data set for example) to see if this is related to the pseudo? Also, how the ...
by ebousquet
Thu Nov 12, 2020 12:10 pm
Forum: Theory
Topic: Definition of total energy in Abinit and VASP
Replies: 3
Views: 481

Re: Definition of total energy in Abinit and VASP

Dear kojikoji,
I do not know this "constant energy" but it should be more or less easy to seek for it.
Do you belong to the "extremely rare cases" where the total energy matters?
Best wishes,
Eric
by ebousquet
Tue Nov 03, 2020 11:20 am
Forum: Theory
Topic: Definition of total energy in Abinit and VASP
Replies: 3
Views: 481

Re: Definition of total energy in Abinit and VASP

Dear kojikoji,
The total energy has no physical meaning, only energy differences have sense. Which one of the two are you comparing, if it is the total energy then each code can give a different one, depending on different settings, pseudos, etc.
Best wishes,
Eric
by ebousquet
Tue Nov 03, 2020 11:16 am
Forum: Response calculations
Topic: Strange divergence in phonon calculation
Replies: 15
Views: 3039

Re: Strange divergence in phonon calculation

Dear Andy,
Is your system metallic or insulator (CrI3 is not clear depending on the magnetism, structure, etc)?
You use a metallic occupation with the default tsmear, which might be too large for your system?
Best wishes,
Eric
by ebousquet
Mon Nov 02, 2020 9:25 am
Forum: Configuration
Topic: error while loading shared libraries
Replies: 1
Views: 457

Re: error while loading shared libraries

Dear Eric,
I think you need to recompile Abinit because it looks like the path for the libraries have changed in your Ubuntu...
Best wishes,
Eric
by ebousquet
Mon Nov 02, 2020 9:18 am
Forum: Response calculations
Topic: symmetry of phonon modes
Replies: 17
Views: 31734

Re: symmetry of phonon modes

Hi Eric, I don't mean to be pedantic, but looking closer at the symmetry relations and then the symmetry characters my run produced, I think the order the matrices are read is different from what you wrote. If symrel prints: symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1 0...
by ebousquet
Mon Nov 02, 2020 8:57 am
Forum: Input file
Topic: How to perform Delta SCF calculations using ABINIT? [SOLVED]
Replies: 10
Views: 1665

Re: How to perform Delta SCF calculations using ABINIT? [SOLVED]

Dear dbenett1994,
You are not doing a simple relaxation of the cell, right?
It looks like that with imgmov only optcell=0? I'll ask the dev to see if he confirms...
Best wishes,
Eric
by ebousquet
Mon Nov 02, 2020 8:45 am
Forum: Response calculations
Topic: Strange divergence in phonon calculation
Replies: 15
Views: 3039

Re: Strange divergence in phonon calculation

Dear Andy,
Same error on the same system?
Regards,
Eric
by ebousquet
Mon Nov 02, 2020 8:43 am
Forum: Response calculations
Topic: Calculating eigenvectors for the dielectric tensor of Hafnia
Replies: 6
Views: 874

Re: Calculating eigenvectors for the dielectric tensor of Hafnia

Dear qwin, OK, this means that you should at least get the epsilon (elec and total) and piezo tensor right now with only Gamma point (if you forget about the phonon dispersion)? Regarding the phonon dispersion, I think you mist one point is that Abinit can use interpolation of phonon dispersion betw...
by ebousquet
Fri Oct 23, 2020 8:58 pm
Forum: Configuration
Topic: Abinit-9.0.4 make error with Fortran on Rocks 7.0 [SOLVED]
Replies: 5
Views: 1113

Re: Abinit-9.0.4 make error with Fortran on Rocks 7.0 [SOLVED]

Dear Le Tuan,
OK, this happens, but if the v. 8.10.3 can do everything you need, you might not need to use the latest version of Abinit?
Best wishes,
Eric
by ebousquet
Fri Oct 23, 2020 8:56 pm
Forum: Response calculations
Topic: Calculating eigenvectors for the dielectric tensor of Hafnia
Replies: 6
Views: 874

Re: Calculating eigenvectors for the dielectric tensor of Hafnia

Dear qwin,
At which dataset do you have this error message?
A question: do you only want to compute dielectric constant and piezoelectric tensor? If so, they are only qpt=Gamma (0 0 0) point properties such that you do not need all these different qpt phonons to be calculated.
Best wishes,
Eric
by ebousquet
Tue Oct 20, 2020 3:28 pm
Forum: Input file
Topic: How to perform Delta SCF calculations using ABINIT? [SOLVED]
Replies: 10
Views: 1665

Re: How to perform Delta SCF calculations using ABINIT? [SOLVED]

Dear Bo, The combination of occopt=2 and weight of the k-points (wtk) that are not equal for all k-points gives non-neutral cell if you transfer electrons between two k-points that have different weight. If you put an electron (in the conduction) in a k-point k2 that has a weight of, e.g. 1/4 while ...
by ebousquet
Wed Oct 14, 2020 3:17 pm
Forum: Input file
Topic: How to perform Delta SCF calculations using ABINIT? [SOLVED]
Replies: 10
Views: 1665

Re: How to perform Delta SCF calculations using ABINIT? [SOLVED]

Dear Bo, I think the 2nd error message tells you one of the problem: It is observed in the input file: mytest.in line number 39, that more than 264 columns are used. This is not allowed. Change this line of your input file. I think you need to split the lonnng occu line into several lines. Best wish...
by ebousquet
Wed Oct 14, 2020 2:44 pm
Forum: Input file
Topic: 9.2.1 scf error: Attempting to invert real(8) 3x3 array
Replies: 5
Views: 860

Re: 9.2.1 scf error: Attempting to invert real(8) 3x3 array

Dear Gang, I made a test on my local machine and it was strangely crashing when reading chkprim, but it is not the problem... Now it sounds like the rprim you use is indeed the problem, how did you generate it? It looks like that your rprim does not respect some symmetry of the system, if I invert t...