ABINIT Discussion Forums

Yep, that's working !

Thanks Matteo !

Hello all, I have a question linked with the calculation of molecules in Abinit. I used the tbase1_3.in input as test case but instead of H2, I'm doing NH4. The input file is as follow (The psp use the one of Psps_for_tests): ionmov 2 ntime 10 tolmxf 5.0d-4 toldff 5.0d-5 ntypat 2 znucl 7 1 natom 4 t...

Dear Jean Paul, If your version of Abinit is recent enough, you can use the python script to post-process your _EIGR2D and _FAN files. The scripts can be found in abinit/scripts/post_processing/temperature_para.py This script requires abinit/scripts/post_processing/rf_mods.py You can then run the sc...

Dear all, I'm trying to converge a ground state scf cycle of a ferromagnetic compounds (containing half-filled Eu 4f electrons) taking into account SO coupling in PAW. It's not converging: ETOT 250 -932.41424563692 7.682E-01 3.847E-02 4.368E+02 ETOT 251 -936.95319587233 -4.539E+00 8.552E-02 5.962E+0...

Oh I see. Thank you for the reply Yann.

There is no problem with having to do that.

I indeed though that I had to do something like that but could not find the information on doc/developers. Is that information written somewhere?

Kind Regards,

Samuel.

Dear Developper, I have created a new module "m_eig2d.F90" in src/72_response In that module I have #ifdef HAVE_TRIO_ETSF_IO use etsf_io #endif when compiling on woopy I get a Fatal error : /usr/local/mpich_gcc/bin/mpif90 -DHAVE_CONFIG_H -I. -I../.. -I../../src/incs -I../../src/incs -I/hom...

Dear Marc, Thank you for your reply. If I understand correctly you proposal it seems great! I would made a slight modification to it: Marc proposal: * We introduce a new value of autoparal that completely deactivates the automatic parallelization (should be zero; but it is already assigned); this ne...

Dear Developper, I recently realized that paral_kgb was automatically set to 1 if the number of cpu was not a multiple of the total number of k-points. Altought this is in principle a good idea, for the moment the paral_kgb default value is well 0 (deactivated). The problem is that the algorithm is ...

After investigation its likely to be a machine related problem. The file system is probably wrong somehow. acesswff 1 enable mpi IO which help a bit but I got a similar problem later on. I decide to test it on a different cluster. Anyway it not really related directly to Abinit so I will mark it as ...

Dear Naresh,

You are probably trying to use a feature of BSE that is not coded yet in Abinit.

Could you send us (attached) your input file as well as the version of Abinit that you are using?

Best Regards,

Samuel Poncé.

Dear Kimky,

Could you mark the topic as "solved".

Thank you

Samuel.

Dear Phialberta, Does the "vshift" input variable exists? I cannot find it on http://www.abinit.org/documentation/helpfiles/for-v7.4/input_variables/keyhr.html Do you mean "atvshift"? If so could you give us more informations? Maybe provide the input and output file of your calcu...

Dear Igor, It look to me that the issue is not related to the input file but rather to the way Abinit is compiled. Does Abinit passes all the tests ("make tests") on that machine? If not, could you provide the option you used for the compilation? (the "machine_name.ac" file) Rega...

Dear all, I'm trying for the first time the SO coupling capabilities of Abinit and stumble upon some issue. 1) I studied a perovskite material with norm-conserving GGA (fhi) psps. I would like to treat the Pb with SO coupling. Is it mandatory to use HGH psp? It would make the calculations a lot heav...

Dear Will, Could you also provide us with both output file (they should be of small size)? The acell might be different at the end of the output file but you also need to take into account the rprim that you associate with the acell (the acell by itself it meaningless). If you want to compare compar...

Dear Developper, In the new version of Abinit (here 7.6.0 but also in 7.5.4) there is a problem while compiling Abinit: ! LaTeX Error: File `revtex4-1.cls' not found. ! ==> Fatal error occurred, no output PDF file produced! Transcript written on conductivity_paw_manu.log. make[1]: *** [conductivity_...

The surface energy is simply the difference of energy between the bulk and the surface calculation. For exemple: If I get a total energy of -20 Ha for the primitive bulk cases (1 atom per unit cell for exemple) and a total energy of -58 Ha for three layers of Si and 7 layers of vacuum it means that ...

Dear deepdrew, So the idea is that Abinit will replicate your primitive cell in the 3 directions. If you want to simulate a slab you can do for exemple: 3 layers of Si then 3 layers of vacuum then by replication it will again be three layer of Si etc.. To simulate a real slab you do not want the dif...

Dear Astro,

I have made a video to explain how to use Abinit on Windows 7 but It should work also on Windows 8:

http://www.youtube.com/watch?v=EfJcYi1MNBg

Please tell me if it work on Windows 8.

Have a good day!

Dear Suvas, This is not the same issue. You might consider opening a topic about it. Be sure to include your input files as well as any relevant data's. Phonon computed in PAW+LDA should theoretically work but it might still be a bit unstable. Without more info I cannot help you any further. Regards...

The problem was that the pawfgrtab_tmp was not initialized in src/72_response/dyfnl3.F90.

I have made the changes and it work. I have commited my changes in sponce/7.4.1-private rev 456.

Have a good day!

Dear all, I'm trying to compute the dielectric constant of a material by using DFPT. I did that calculation in 3 steps: 1) GS self-consistent calculation on the val. band 2) ddk calculation with rfelfd2 2 rfdir2 1 1 1 nqpt2 1 qpt2 0.0 0.0 0.0 getwfk2 1 kptopt2 2 iscf2 -3 tolwfr2 1.0d-22 3) Electric ...

It worked !

Thank you Matteo.

Perfect!

Could you update your topic name to "[Solved] Some errors in a calculation with an electric field"

Maybe you can also post the input file with good physicall relevant berry phase paramter for other that may be interested?

Cheers !

Samuel

Hey Matteo, Following your suggestion I've propertly set the mpi_prefix and it work but I still have a problem with fftw3: ../../src/52_fft_mpi_noabirule/lib52_fft_mpi_noabirule.a(m_fftw3.o): In function `__m_fftw3_MOD_fftw3_execute_dft_spc': /home/sponce/program/7.3.2-private/build/src/52_fft_mpi_n...