ABINIT Discussion Forums

Hello, I am trying to do a response function calculation (following tuturial 1) on a cubic KNbO3 system. With a 4x4x4 k point sampling grid the calculations work fine but for the subsequent finer grids like 6x6x6 or 8x8x8 etc the log file shows the error -P-0000 fxphas : BUG - -P-0000 The eigenvecto...

Hi all, I have a question about the linear response function tutorial 1. I want to know if the dielectric constant calculated here is the total dielectric constant i.e., includes electronic as well as lattice contributions or if it is just the electronic part of the dielectric constant. Thanks for y...

Dear all,
Is there a tutorial for calculating high frequency dielectric constant ?
Thank you very much for your help,
Mohua

Hello all, I am trying to obtain the E vs k data for a supercell. The input file consists of two data sets . Set1: using the SCF density from some previously calculated _DEN file tagged 50 do SCF calculations to obtain the new density Set2: non SCF calculations for the kpoints My problem looks like ...

Hi all, I am trying to prepare a density file with cut3d for a system with 10 atoms. The abinit version that I am using is 6.0.2. It gives me the following error. Could someone please help me with this. Thanks Mohua What is the name of the 3D function (density, potential or wavef) file ? t41o_optcel...

Hello, I am trying to determine the band structure of a 2*2*2 KNbO3 supercell with 1 Fe impurity (replacing a Nb) and a Oxygen vaccancy. The job runs on 8 processors and crashes after a few seconds with the following error message. I was hoping if somebody could help me with this please.I have inclu...

Hello, I am trying to calculate the static dielectric constant of KNbO3 with Fe impurity. Following the first tutorial on response function I set up my input file( excluding the first data set). It runs for a couple of secs and the stops without any error message. I am including all the relevant fil...

Dear lyes Hamdi,
Thanks a lot for your help. I realized my mistake soon after but could not delete the post.
Regards
Mohua

Hello,
I need to plot the Energy vs wave vector diagram of a perovskite material. Could anyone please direct me to to any tutorial or reading material about this. Thanks in advance.
Mohua

Hi Marc, Thank you very much for your help. I have one more question related to this. I am doing structural optimization of a super cell with 79 atoms. For this run, given the limited memory, I need to do kpt and band fft parallelization. It won't run sequentially. In that case how do I do optcell 2...

David, Thank you very much for your help. I have one more question. I removed dilatmx for optcell 0 and here what I get. The code stops with the following error message about effective ecuts not matching in the two data sets. Could you please help me with this. Thanks for your time, Mohua -P-0000 - ...

Hi David, I have included the input file and the last part of the log file. I have a question related to this problem. If I need to start the second set manually do I need the wfk function file only ( besides updated xreds) or some other files as well and how do I include them in the input file. Tha...

Hello, I am trying to do a structural relaxation in two different sets first, internal optimization with optcell 0 and ionmov 2 then full structural optimization with optcell 2 and ionmov 2 I am using version 6.0.2 and the code stops if I use getxred and getwfk. So I have to manually start the secon...

Thanks a lot.

Hello all, I was wondering if I should expect something in the log file that tells me how the bands are divided between the assigned processors for band parallelization (just like in k point parallelization where it is explicitly written how many k points are treated by each processor). Or in other ...

Hello, I am trying to test band fft parallelization for a Au system with 648 bands and 8 processors. I am using v 6.0.1. Here are snippets of the input file , log file and the output file. It looks like it is not doing parallelization over bands. Any input is hugely appreciated. Thanks for your time...