Search found 476 matches
- Sat Sep 05, 2015 6:01 pm
- Forum: Ground state
- Topic: 24 core running, 48core not for Version 7.10.4 of ABINIT
- Replies: 9
- Views: 6663
Re: 24 core running, 48core not for Version 7.10.4 of ABINIT
which input file is causing problems, and what are the details of your build (compiler, version, linear algebra and fft libraries, mpi)? BTW nobody is "giving you nightmares", this is an open source project that is done by many people in collaboration and given away for free to the communi...
- Sun Aug 30, 2015 5:14 pm
- Forum: Response calculations
- Topic: wave function overlap between different k points
- Replies: 1
- Views: 2912
Re: wave function overlap between different k points
These matrix elements (in both NCPP and PAW) are computed in Berry's phase calculations for the ground state, with and without finite electric field. There is not currently an option to output the values (they are used to compute the berry's phase polarization). Can you tell me more about why you ne...
- Sun Aug 02, 2015 5:38 pm
- Forum: Ground state
- Topic: primitive cell
- Replies: 1
- Views: 2140
Re: primitive cell
can you post your input?
- Sun Aug 02, 2015 5:37 pm
- Forum: Ground state
- Topic: Restarting ABINIT calculation from Checkpoint
- Replies: 4
- Views: 4215
Re: Restarting ABINIT calculation from Checkpoint
1200 atoms is big. How are you handling parallelization? How many kpts, bands, etc do you have?
- Thu Jul 02, 2015 10:57 pm
- Forum: Link to other codes
- Topic: Issue with Ge PAW atomic datasets
- Replies: 2
- Views: 4800
Re: Issue with Ge PAW atomic datasets
elemental germanium is a case where it is well-known that standard DFT fails. It is not a case of a poor pseudopotential or PAW dataset, rather, the approximations in Kohn-Sham DFT and the current exchange/correlation functionals simply give a poor description of germanium.
- Wed Jun 10, 2015 5:49 pm
- Forum: Improving ABINIT
- Topic: bug fix help in paral_kgb case [SOLVED]
- Replies: 2
- Views: 5834
Re: bug fix help in paral_kgb case [SOLVED]
thanks, Marc, this is really helpful--I figured I could understand what's going on if I had an example to compare to.
By way did you see my question posted in the response function section about DDK eigenvalues? I'd be grateful to get your take on that--
thanks
Joe
By way did you see my question posted in the response function section about DDK eigenvalues? I'd be grateful to get your take on that--
thanks
Joe
- Wed Jun 10, 2015 5:46 pm
- Forum: Ground state
- Topic: Bandgap calculation using GGA approximation
- Replies: 2
- Views: 2934
Re: Bandgap calculation using GGA approximation
are you using exactly the same pseudopotentials as in the Siesta calcs? I don't mean just TM and GGA, I mean really created with all exactly the same input parameters. If not, it's not surprising that the values come out differently. Abinit has been checked quite carefully against other planewave ps...
- Thu Jun 04, 2015 8:22 pm
- Forum: Improving ABINIT
- Topic: Too many tests failed during runtests.py execution
- Replies: 1
- Views: 3950
Re: Too many tests failed during runtests.py execution
Indeed you should not have that many tests fail. You need to look into why they are failing, it could be that some of them fail because they can't find some component they need (that is, there is an issue with the way you built the system on your particular architecture).
- Thu Jun 04, 2015 8:19 pm
- Forum: Other tools and postprocessing in ABINIT
- Topic: Wavefunction coefficients with the corresponding G values [SOLVED]
- Replies: 2
- Views: 5566
Re: Wavefunction coefficients with the corresponding G value [SOLVED]
Hi, if you run cut3d on a binary wavefunction file, it will ask you when band and k point to use, something about GW or not, and eventually what kind of output. If you then choose option 4, it gives an ascii file with 5 columns which contains that wavefunction, expressed in real space, over the unit...
- Thu Jun 04, 2015 8:09 pm
- Forum: Improving ABINIT
- Topic: bug fix help in paral_kgb case [SOLVED]
- Replies: 2
- Views: 5834
bug fix help in paral_kgb case [SOLVED]
Hi, my routine make_efg_el.F90 fails in the fft parallel case. The idea in this routine is to FFT the converged ground state density rhor to reciprocal space, and do some sums involving the G vectors and the density. In the non-parallel case I knew the size of rhor and its transform based on element...
- Thu Jun 04, 2015 8:01 pm
- Forum: Response calculations
- Topic: Components of the stress tensor
- Replies: 1
- Views: 2747
Re: Components of the stress tensor
the stress tensor elements C11, C22, etc refer to cartesian directions.
- Thu Jun 04, 2015 7:59 pm
- Forum: Ground state
- Topic: Total energy Calculation of NO2 gas molecule
- Replies: 6
- Views: 4663
Re: Total energy Calculation of NO2 gas molecule
optcell /= 0 is used for optimizing the unit cell of a solid. You have a molecule in a big box, you don't care about the box, you should use optcell 0.
Because you have only a molecule in a big empty box, you should also use only the gamma kpt, that is,
kptopt 0
nkpt 1
kpt 3*0.0
Because you have only a molecule in a big empty box, you should also use only the gamma kpt, that is,
kptopt 0
nkpt 1
kpt 3*0.0
- Fri May 29, 2015 9:19 pm
- Forum: Ground state
- Topic: Suitable PP for ONL
- Replies: 3
- Views: 2871
Re: Suitable PP for ONL
please post your input file or send it to me directly and I'll have a look.
- Fri May 29, 2015 9:17 pm
- Forum: Link to other codes
- Topic: pseudopotential for LiH or HCl
- Replies: 1
- Views: 3171
Re: pseudopotential for LiH or HCl
Do you mean molecular LiH and HCl or solid? in the molecular case the ones on the web site should be fine. In the solid case you might run into serious problems describing the hydrogen bonding but that's a problem with the current exchange and correlation functionals more than anything else. If your...
- Thu May 28, 2015 8:35 pm
- Forum: Response calculations
- Topic: DDK and prteig output
- Replies: 1
- Views: 2788
DDK and prteig output
Hi, I would really appreciate a reply on this-- when I run a ddk calculation (rfelfd 2 or rfddk 1, same thing) in the manner of test 5 of section 5 (v5, t05.in) in order to compare finite difference eigenvalues with ddk eigenvalues, I find a huge difference between the output from the .out file and ...
- Thu May 28, 2015 8:33 pm
- Forum: Response calculations
- Topic: ABINIT at finite temperatures
- Replies: 1
- Views: 2411
Re: ABINIT at finite temperatures
We recently used the quasi harmonic approximation with abinit to do similar things, see http://www.sciencedirect.com/science/ar ... 5415001007. Doing just elastic calculations won't be enough, you also will have to do phonon calculations for a variety of cell dimensions.
- Thu May 28, 2015 8:28 pm
- Forum: Ground state
- Topic: Cell Optimization problem
- Replies: 2
- Views: 3274
Re: Cell Optimization problem
I ran your input file using PAW for nickel-- some comments: at least for the PAW set I used, the valence space was 18 electrons, so 36 in your unit cell. Thus 20 bands worked but barely, I increased it to nband 32, which worked better and gave some empty bands even after smearing (which usually help...
- Thu May 28, 2015 6:51 pm
- Forum: Ground state
- Topic: Suitable PP for ONL
- Replies: 3
- Views: 2871
Re: Suitable PP for ONL
What is the problem you are having?
- Thu May 14, 2015 7:09 pm
- Forum: Ground state
- Topic: input file for a singl oxygen atom
- Replies: 4
- Views: 3331
Re: input file for a singl oxygen atom
I don't see an acell in your input--that means you are using the default acell, which is 1 bohr, so your box is only 1 bohr per side. This is obviously too small. Try acell 3*15. Next, with occopt 1, the levels will be filled as for a semiconductor (forced double occupancy) which is not what you wan...
- Mon May 11, 2015 6:56 pm
- Forum: Response calculations
- Topic: calculation interrupted
- Replies: 1
- Views: 2331
Re: calculation interrupted
datasets that are finished can be reused as input files. You will probably have to re-name the files say as "gsi_WFK" instead of "gso_WFK" depending on how you set up your file of file names, and also you would use input variables like "irdwfk" instead of "getwfk&q...
- Mon May 11, 2015 6:54 pm
- Forum: Ground state
- Topic: Due to the error code or machine? [SOLVED]
- Replies: 1
- Views: 3003
Re: Due to the error code or machine? [SOLVED]
possibly an out-of-memory condition.
- Mon May 11, 2015 6:50 pm
- Forum: Ground state
- Topic: input file for a singl oxygen atom
- Replies: 4
- Views: 3331
Re: input file for a singl oxygen atom
Your question is too vague. Have you done all the basic tutorials, at least 1-4?
- Mon May 11, 2015 6:50 pm
- Forum: Link to other codes
- Topic: singl atom of axygen
- Replies: 2
- Views: 3471
Re: singl atom of axygen
the abinit website provides a variety of oxygen pseudopotentials and PAW atomic datasets. All of them should be at least satisfactory for an oxygen atom. Because it's an open shell system you should worry more about properly setting the occupation number variables and spin degrees of freedom.
- Mon May 11, 2015 6:48 pm
- Forum: Link to other codes
- Topic: virtual crystal approximate
- Replies: 2
- Views: 3973
Re: virtual crystal approximate
The VCA is a rather severe approximation and in my experience gives good results less often than not. You would probably be better off studying a disordered system via the special quasirandom structures approach or some other method to build an alloy model.
- Thu May 07, 2015 3:27 pm
- Forum: Improving ABINIT
- Topic: runtests.py failure
- Replies: 2
- Views: 4049
Re: runtests.py failure
that worked, Matteo, thanks! is it possible to have the script provide a more informative error message when this happens?
thanks,
Joe
thanks,
Joe