ABINIT Discussion Forums

Hello All. I didn't obtain the "conducti" program to run at ngkpt = 2 2 2, 3 3 3, 4 4 4, and so on, in spite of successful runs of abinit input files to be described just about this way (I tried to compute for Bi) :: Step 1: generate the wavefunctions for Step 2. A possible input file is a...

Hello. I use the "conducti" tool to compute the conductivity. But as I add k-points more than one or change a number of k-point shifts, appears the following error: Please, give the name of the data file ... The name of the data file is : cond.in Give the name of the output file ... The na...

Hello. On running Abinit I receive the following message: chkinp.F90:2753:ERROR Atoms number 2 and 3 are located at the same point of the unit cell (periodic images are taken into account). Action: change the coordinate of one of these atoms in the input file. But I assure you they aren't at the sam...

Thank you to the answer. I try, in sum, to learn to compute electrical conductivity of metals (or semimetals). To achieve it, I suggest that I need to make computation at first by giving electrical field, after to use the "conducti" tool. I understand you that the working code presented he...

Hello Ladies and Gentlemen.

The question I was thinking upon is of being Abinit installation (offered on the forum top) with a full set of additional packages, or maybe there exist others non-default?

Thank you!

Serge.

Hello All. I have been puzzled by a question relative to what kind of Abinit basic parameters I need to add to the input file represented below in order to receive useful information from output files as much as possible. Please, prompt, what are the parameters necessary to set, et to what do I need...

Hello.

Ladies and Gentlemen using or having used the "conducti" tool, please, prompt me where is its tutorial or maybe tell me how to exploit it properly.

Thank you so much in advance!

Serge.

Hello all.

Please, prompt me what tools are able to easily build a graph on data received by the binary files to be cut on a plane?

Thanks in advance!

Serge.

Thanks for the advice!

Correctly do I understand, this apt is able to adapt a system to the proper installation?

Hello once more. Configuring Abinit on a Linux system of 64 bits passes successfully but building fails. Here are the latest command lines of the process: /usr/bin/mpif90 -DHAVE_CONFIG_H -I. -I../.. -I../../src/incs -I../../src/incs -I/home/phys450/abinit-7.2.1/fallbacks/exports/include -I/home/phys...

Thanks so much Alain to the problem resolved.

I'll take into account your way for the future to get through such situations if they will.

Configuring of Abinit didn't progress because of I hadn't performed updating the system.
As I did it the configuring passed okay.

Thank you Alain to your answer,
it hasn't worked.

Hello. At configuring Abinit 7.2.1 with the following config.ac prefix="/opt/abinit-7.2.1" enable_mpi="no" enable_mpi_io="no" with_mpi_prefix="/usr" with_netcdf_incs="-I/usr/include" with_netcdf_libs="-L/usr/lib -lnetcdf -lnetcdff" with_fft...

Hello.

Please tell me how to compile Abinit 7.2.1 properly on Linux Mint 15 32-bit?

Thanks!
With respect,
Serge.

NB: The following error flies out at ' ngkpt 3 3 3 ': symkpt.F90:134:BUG Did not find the identity operation Action : contact ABINIT group. In case of ' ngkpt 3 2 2 ' ' ngkpt 2 3 2 ', ' ngkpt 2 2 3 ': ERROR - These must obey zval-nelect_occ=charge to better than 0.10E-07 This is not the case. chkne...

Samuel, good idea! I think I'll do that soon! Prof. Zwanziger, thanks for having decided to discuss these problems! I'll be once more thanking you if you'll have provided your entire input file you was talking about in order to look at for sake of the interest. How much I understand, taking into acc...

It works, thanks a lot Samuel! Here is presented the working composition of parameters: # Definition of the unit cell acell 3*4.746 angstrom angdeg 3*57.23 chkprim 0 # Definition of the occupation number #occopt 1 tsmear 0.04 # Definition of the k-point grid kptopt 1 ngkpt 1 1 1 nshiftk 1 shiftk 0....

Thank you Samuel for your answer! Runs I've done have entailed following errors: 1. getkgrid.F90:453:BUG The argument nkpt= 1, does not match the number of k points generated by kptopt, kptrlatt, shiftk, and the eventual symmetries, that is, nkpt= 32. However, note that it might be due to the user, ...

Hello Ladies and Gentlemen. I’m trying to calculate the wave and probability density functions for pure semimetal Bismuth in an electric field. At running Abinit with parameters defining the electric filed some errors appear, and I don’t know what to do. I was trying to change ones of the available ...