ABINIT Discussion Forums

Hi Boris,

Thanks once again for your quick response. Is there I can do change or modification in subroutine that has bugs associated with. I would be appreciate if you could give me a clue for that.


Thanks,

Suvas

Hi Boris, Thanks for your reply. I got negative frequency reslut in abiniit output. I also used anaddb analysis, the results is still same. By the way, new abinit 7.4.2 is released today, is there improvement on PAW phonon code? I will check my calculation once again with this new version. Thanks, S...

Hi Samauel/Boris, My apology for posting this issue under your solved topic. I could not upload output file due its big size. I have posted the calculated phonon freq with LO/TO splitting. Regarding question of Boris, new latest version abinit 7.4.1does have electric perturbation implemented withing...

Hi Sponse, You said PAW had problem and you solved the issue. I have a problem with negative frequency. I got five negative frequency in both abinit 7.2.1 and 7.4.1 version. My convergence criteria and structural optimization are rahter strict. I just wanted to ask you, is there any problem in subro...

At all, I need explanation on this file in order to plot phonon band structure. #Input file for 'band2eps.' This data layout must be used, line-by-line. #number of atoms in a cell : 2 #minimum value, maximum value and number of tics of the vertical axe : 0.0 400.0 8 #Units : 1 for cm-1, 2 for THz :...

Thanks for your reply. Here is my input file attached.

Dear Igor, I have a question for code developers. Is response function is implemented for PAW in abinit 7.1.2 version. I have been waiting PAW implementation for phonon calculation for long. I can calculate phonon frequency using norm conserving plane wave pseudopotential without problem. But if I u...

Hi Thanusit,

Thanks a lot. Mine issue was related with abinit version 6.12.03. New version 7.0.4 solves the problem without complain.

Regards,

Suvas

Dear Mina,

I think you have Numeric Python code in Abinitbandstructure.py. You need to change Numeric to numpy simply. Before doing this you need to install numpy in your computer. That should work.

Suvas

Dear Igor/gmatteo, Thanks for your helpful suggestion. I have really high ecutoff 80 which is high enough for convergence test. Actually I checked by plotting total energy with ecutoff. The ngkpt is also very high around 80 80 80. I also tried with higher values, still problem remains same. I checke...

Hi Igor, I got a question about PHDOS file. I have some negative values of omega. I am kind of confused why anaddb gives such negative values. I am just trying to figure out this problem why it is happening. I would appreciate if you have any idea about it to share. Thanks, Suvas -1.94062299E-03 1.0...

Hi SSgmth,

You just need to change the number of valence bands in .dbs file. Let's say if you have total no. of electron is 40, total number of occupied bands will be 20 ( for insulator for example). Then you should not get any error.

Hope it helps.

Suvas

Hi ilukacevic,

Please could you tell me what command you used to plot .PHFRQ in xmgrace. How did you set gamma, X , Y etc. points along x-axis. band2eps is not working for me.

Thanks,

Suvas

Hi BAMGBOSE, Tutorial works fine. When I run band2eps <trf2_6.files> trf2_6.log. It correctly produces the eps result without any error. If I try my own freq file using , it gives error. I could not understand why it shows error. I am trying to plot band structure with other alternatives. Sorry, I a...

Hi,

Did you resolve yor problem. I have same problem. band2eps is not giving eps output when I ran trf2_6.files.

At line 159 of file ../../../src/98_main/band2eps.F90 (unit = 21, file = 'trf2_6.in')
Fortran runtime error: Bad integer for item 1 in list input.

Please can you reply.

Thanks,

Suvas