Search found 476 matches

by jzwanzig
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...
by jzwanzig
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...
by jzwanzig
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?
by jzwanzig
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?
by jzwanzig
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.
by jzwanzig
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 jzwanzig
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...
by jzwanzig
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).
by jzwanzig
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...
by jzwanzig
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...
by jzwanzig
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.
by jzwanzig
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
by jzwanzig
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.
by jzwanzig
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...
by jzwanzig
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 ...
by jzwanzig
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.
by jzwanzig
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...
by jzwanzig
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?
by jzwanzig
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...
by jzwanzig
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...
by jzwanzig
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.
by jzwanzig
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?
by jzwanzig
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.
by jzwanzig
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.
by jzwanzig
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