Search found 318 matches

by ebousquet
Sat Jan 18, 2020 4:01 pm
Forum: Pseudopotentials and PAW datasets
Topic: DFPT phonon with soc problem:rhoijim must be allocated!
Replies: 15
Views: 877

Re: DFPT phonon with soc problem:rhoijim must be allocated!

Dear Andy,
Regarding the divergence of the SCF, it can be specific for each case. The first thing would be to play with the mixing parameters (diemix, diemixmag if magnetism, nline, etc) see if reducing them could improve the situation.
Bets wishes,
Eric
by ebousquet
Thu Jan 16, 2020 10:20 pm
Forum: Response calculations
Topic: Zero Unit Cell Volume in Dispersion Calculation
Replies: 1
Views: 348

Re: Zero Unit Cell Volume in Dispersion Calculation

Dear jerkov, The problem comes from the flag scalecart you used. Check its definition (https://docs.abinit.org/variables/basic/#scalecart) and you'll see that its dimension is (3) while you give only one number. I usually directly put the right units and lengths in acell (default Bohr or adding Angs...
by ebousquet
Thu Jan 16, 2020 10:12 pm
Forum: Response calculations
Topic: symmetry of phonon modes
Replies: 8
Views: 6548

Re: symmetry of phonon modes

Dear jerkov, The matrix of each symmetry operations can be found in the output file after the flag symrel, which is given in the order used to print the character of phonon modes. To these calculated characters and the crystallographic ones can be made by comparing the characters given by anaddb for...
by ebousquet
Thu Dec 19, 2019 8:48 pm
Forum: Pseudopotentials and PAW datasets
Topic: problem with paw input files
Replies: 2
Views: 191

Re: problem with paw input files

Dear, I've replied to your post in the other post you made about that: https://forum.abinit.org/viewtopic.php?f=7&t=4277&p=12710#p12710 Could you please avoid to post two times the same question on different part of the forum? This is messing up the forum and the search in it while you'll not get be...
by ebousquet
Thu Dec 19, 2019 8:46 pm
Forum: Pseudopotentials and PAW datasets
Topic: how to define symrel values for LDA+U calculations.
Replies: 2
Views: 202

Re: how to define symrel values for LDA+U calculations.

Dear abgs01, I'm not sure of what you want to do exactly, but to me you should leave abinit calculate the symmetry operation automatically in all your cases. Because you are using non-primitive cells and chkprim=0, abinit does not print the space group but you can check it with Abinit or qAgate that...
by ebousquet
Wed Dec 04, 2019 3:11 pm
Forum: Pseudopotentials and PAW datasets
Topic: DFPT phonon with soc problem:rhoijim must be allocated!
Replies: 15
Views: 877

Re: DFPT phonon with soc problem:rhoijim must be allocated!

Dear Andy,
What is the error message you get?
With DFP+U there were a small bug in the code and it was frozen in the 8.10.3. This has been solved since a while but not sure if this is fixed in 8.10.3...
Best wishes,
Eric
by ebousquet
Wed Dec 04, 2019 3:07 pm
Forum: Configuration
Topic: Parallelism
Replies: 1
Views: 212

Re: Parallelism

Dear Saikrishna,
Did you compiled abinit in parallel (mpi, etc) and use mpirun to submit it? What did you do to run it in parallel?
https://docs.abinit.org/tutorial/basepar/
Best wishes,
Eric
by ebousquet
Wed Dec 04, 2019 3:02 pm
Forum: Ground state
Topic: Relaxation, letting space group change
Replies: 2
Views: 130

Re: Relaxation, letting space group change

Dear Jerkov,
If you want to let the code running to change the space group then just remove the symmetries (using nsym=1).
However, the calculation will be much heavier without symmetries.
Best wishes,
Eric
by ebousquet
Wed Dec 04, 2019 2:55 pm
Forum: Post-processing Tools
Topic: DOS plot
Replies: 1
Views: 111

Re: DOS plot

Dear Bibek, I would first say that total and projecton inside the sphere DOS should be a bit different since the sum of what is inside the spheres miss the interstitial parts anyway. You could use Abipy to help you to plot the DOS and projected DOS: [/url]https://abinit.github.io/abipy/index.html[/u...
by ebousquet
Thu Nov 21, 2019 4:03 pm
Forum: Response calculations
Topic: tnons parameter in RF calculation (Optic)
Replies: 1
Views: 117

Re: tnons parameter in RF calculation (Optic)

Dear Maksim,
tnons gives the translation vector for each operation symmetry, i.e. they are all zero for symmorphic space groups. I would say to always let Abinit define it by default unless you want to trick something (I've never defined it in my input files so far...).
Best wishes,
Eric
by ebousquet
Thu Nov 21, 2019 3:35 pm
Forum: GW
Topic: Segmentation fault
Replies: 2
Views: 64

Re: Segmentation fault

Dear Bibek Samal, Segmentation fault are the hardest error message to solve because we have no real clue of the origin, here it sounds when the code reads the WFs, which could be related to a memory problem, how big is your system, ecut and k-point and what is the size of the RAM you have? Best wish...
by ebousquet
Thu Nov 21, 2019 3:24 pm
Forum: Response calculations
Topic: Resuming stopped DDB calculation [SOLVED]
Replies: 4
Views: 2691

Re: Resuming stopped DDB calculation [SOLVED]

Dear Shadi, When your are limited by a wallclock and could not get the calculation finished before that time limit, please have a look on how many SCF steps the calculation have done in the time limit you have (says N) and re-run it by setting nstep= N-2 or so. This will ensure that the calculation ...
by ebousquet
Thu Nov 21, 2019 2:57 pm
Forum: GW
Topic: Phonon calculations
Replies: 7
Views: 372

Re: Phonon calculations

Dear Sai krishna, Could you tell us a bit more about what you want to calculate, system, etc? Thanks, Eric PS: note that you posted in the GW forum while it is a problem of phonon/linear response you are asking for. Please be careful to choose the right forum topic that is in line with your problem ...
by ebousquet
Mon Oct 28, 2019 10:42 am
Forum: GW
Topic: Phonon calculations
Replies: 7
Views: 372

Re: Phonon calculations

Dear Sai krishna, Negative frequencies corresponds actually to imaginary frequencies. 1) These values can appears if your system is not stable w.r.t. atomic displacements (unstable phonon), meaning your structure is not the ground state one. You can find the ground state structure by displacing the ...
by ebousquet
Sat Oct 26, 2019 9:39 pm
Forum: Pseudopotentials and PAW datasets
Topic: Pseudopotential for Pr element with f orbital forzen at core
Replies: 1
Views: 80

Re: Pseudopotential for Pr element with f orbital forzen at

Dear Santu,
Do you want norm-conserving or PAW pseudos?
For norm-conserving you can find them on the pseudo-dojo website in the Type-->NC SR3+ (http://www.pseudo-dojo.org/).
Best wishes,
Eric
by ebousquet
Fri Aug 09, 2019 11:40 am
Forum: Pseudopotentials and PAW datasets
Topic: DFPT phonon with soc problem:rhoijim must be allocated!
Replies: 15
Views: 877

Re: DFPT phonon with soc problem:rhoijim must be allocated!

I confirm that it should be pawxcdev=0! It'll be corrected, thanks for reporting it.
Eric
by ebousquet
Fri Aug 09, 2019 11:39 am
Forum: Platform specific questions
Topic: Failing make check
Replies: 1
Views: 178

Re: Failing make check

Dear Wim,
And if you go in the test folder and run the python script yourself, does it works (./runtests.py ; please look at the different options by typing ./runtests.py -h)
Best wishes,
Eric
by ebousquet
Thu Aug 08, 2019 9:21 pm
Forum: Pseudopotentials and PAW datasets
Topic: DFPT phonon with soc problem:rhoijim must be allocated!
Replies: 15
Views: 877

Re: DFPT phonon with soc problem:rhoijim must be allocated!

onion2440 wrote:
ebousquet wrote:Dear Yang,
I'm confusing with the special requirement of set pawxcdev=0 when we use PAW+GGA DFPT.
The document said (https://docs.abinit.org/variables/paw/#pawxcdev):
Be careful: GGA requires pawxcdev > 0

Hum, strange, it should be pawxcdev=0 to do DFPT+PAW+GGA...
by ebousquet
Wed Aug 07, 2019 9:30 pm
Forum: Configuration
Topic: abinit8.10.3 tests [v8][t57] failed
Replies: 5
Views: 366

Re: abinit8.10.3 tests [v8][t57] failed

Dear Ziye,
Quick response before looking in more details tomorrow, but you have to compile the fortran netcdf too and link to it.
Putting the path of your netcdf installation with --with-netcdf-includes= and --with-netcdf-libs= is the correct way as you did...
Best wishes,
Eric
by ebousquet
Wed Aug 07, 2019 9:19 pm
Forum: Ground state
Topic: Band gap of FeO using DFT+U calculations [SOLVED]
Replies: 4
Views: 339

Re: Band gap of FeO using DFT+U calculations [SOLVED]

Dear Ke Tong, I've not looked yet to the DOS problem within collinear calculations, but now seeing the plot it is clearly not a smearing problem, there is a big pick at the Fermi level. Did you test with the usual 4 atoms AFM cell before? In the mean time, I can already tell you that for the non-col...
by ebousquet
Wed Aug 07, 2019 9:03 pm
Forum: Input file
Topic: input file foroptimization
Replies: 5
Views: 372

Re: input file foroptimization

Dear Hameed, I think the error message is clear: --- !ERROR src_file: chkinp.F90 src_line: 2629 mpi_rank: 0 message: | so_psp( 1) was input as 1, with nspinor=2 and usepaw=0. This requires a treatment of the spin-orbit interaction. However, it has been detected that the pseudopotential that you want...
by ebousquet
Mon Aug 05, 2019 10:39 am
Forum: Ground state
Topic: The violation of the charge neutrality conditions
Replies: 1
Views: 135

Re: The violation of the charge neutrality conditions

Dear Masoud,
You have posted this post on another part of the forum, please do not duplicate the posts to help keeping the forum not too "noisy".
Thanks and best wishes,
Eric
by ebousquet
Mon Aug 05, 2019 10:38 am
Forum: Input file
Topic: Cs2AgBiCl6 structural optimizati under pressure boxcut error
Replies: 3
Views: 250

Re: Cs2AgBiCl6 structural optimizati under pressure boxcut e

Dear Hameed, I meant toldff should be at least 10 times smaller than tolmxf. Toldff is a flag to stop the SCF electronic cycle by taking the residual on the forces to stop it and not on energy or so. Since you are relaxing your structure it is better to stop the SCF on the forces rather than on the ...
by ebousquet
Mon Aug 05, 2019 10:34 am
Forum: Ground state
Topic: Band gap of FeO using DFT+U calculations [SOLVED]
Replies: 4
Views: 339

Re: Band gap of FeO using DFT+U calculations [SOLVED]

Dear Ke Tong, The error message with soc looks indeed a bug. Could you send also the output file to be sure the soc was not switched on? Regarding the gap, I cannot see nor download the tif files you put but I can give the following comments: - it is always better to initialise the spinat to a large...
by ebousquet
Mon Aug 05, 2019 10:25 am
Forum: Input file
Topic: input file foroptimization
Replies: 5
Views: 372

Re: input file foroptimization

Dear Hameed,
I would like to have your log file where the error messages are printed because the solution will be written there.
Thanks,
Eric