## Search found 469 matches

- 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...

- 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

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

- 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

How the SCF of each DFPT calculations are converged?

Best wishes,

Eric

- 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

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

- 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

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

- 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...

- 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...

- 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...

- 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

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

- 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

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

- 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...

- 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 ...

- 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

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

- 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

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

- 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

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

- 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

I think you need to recompile Abinit because it looks like the path for the libraries have changed in your Ubuntu...

Best wishes,

Eric

- 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...

- 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

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

- 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

Same error on the same system?

Regards,

Eric

- 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...

- 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

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

- 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

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

- 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 ...

- 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...

- 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...