ABINIT Discussion Forums

Good Morning ziedhosni, In the output file of your Abinit run you will notice three variables; typat, znucl and ntypat. ntypat tells you how many types of atoms are in the system. For instance a ZnSb system would have: ntypat 2. Using my ZnSb system as an example the znucl variable would then look l...

Thank you mverstra, I really appreciate your output! I am still a little confused about the channel widths though. Since each channel width gives a different answer for the B-matrix, and they all seem to have converged for the same ng2qpt which one is the most reliable? Thank you so much for you rep...

Hello fellow Abinit users! My question here relates to the nwchan command in anaddb. Does having a larger channel width increase the accuracy of my calculations or is the goal to have the smallest channel widths (which is what I assume). So for instance if I am looking at the thermal displacement ma...

Hello fellow Abinit users, I have two quick and easy (hopefully) questions. 1.) what are the units of the wannier functions contained within the xcrysden *.xsf files that come out of Abinit from wannier calculations? 2.) If I were to integrate the wannier function squarted over the volume of the sup...

Hello, After playing with the multiple flags in my input files for both the anaddb and abinit calculations I have found that changing occopt from 7 to 1 gives the correct LO/TO splitting at the gamma point. This seems strange to me. Is anaddb assuming I have a metal simply because I use occopt 7 ins...

Hello, I have been doing some calculations on a system of NaH but I am having problems getting the LO-TO splitting that is typical of a polar system like this. This system has been studied before and it is known to have an LO-TO splitting at the gamma point if the effective charges are included in t...

Hello, I have a general question about the quality of the calculations of the thermal properties (free energy, entropy, specific heat, and internal energy) out of the anaddb tool. According to the tutorial they are calculated using the harmonic approximation. I want to double check that they are cal...

Hello,

I have noticed that when I build abinit using the default compiler gfortran instead of my choice of ifort I do not get this convergence error. Does anyone know what could be causing this?

@ Thanusit HI, From what I have read on Wannier functions. There is a steepest-descent algorithm applied to minimize the spread. In that way the wannier functions that you get are maximally localized. Hence, the Maximally Localized Wannier Functions (MLWF). From what I have seen in abinit this sprea...

Hello, First I want to say thank you for the extremely fast reply by Blackburn. It is much appreciated. In the main abinit directory I ran the test: make tests_in. For all of the tests but wannier I get : OK for total energy OK for nuclei positions OK for forces OK for stresses But for the wannier t...

Hello, I have a question involving wannier90 and the convergence of the spread. When following through the tutorial on wannier90 "Tutorial preparing Wannier90 run" I follow the exact steps in the tutorial. cp ../tw90_1.files, cp ../tw90_1.in, and cp ../wannier90.win. To the best of my know...