ABINIT Discussion Forums

Dear All Abinit users, I have installed all mandatory libraries for abinit-9.0.2 and I have configured it. I executed the following command for configure: ./configure with_libxc=/home/sai/abinit-9.0.2/fallbacks/install/gnu/9.3/libxc/4.2.3/ with_hdf5=/home/sai/abinit-9.0.2/fallbacks/install/gnu/9.3/h...

Dear Abinit users, I have run a band structure calculation with iomode as 3 for the non scf calculation. I am interested in getting out the netcdf file and there is an error in the terminal which I have attached here. Can someone help me with this? --- !ERROR src_file: m_ioarr.F90 src_line: 882 mpi_...

Hello Matthieu,
I want to calculate the thermoelectric properties using boltztrap2. I have run the abinit file to give boltztrap input files. I don't know how to proceed further. Can you guide me regarding this? Or should I output GSR file?

Dear Abinit users,
I want to perform electron transport properties using Boltztrap2 code. I would like to know if the package is available in the net along with the interface with abinit.

Thanks in advance,
Sai krishna

Hi everybody, I am doing the DFT+U calculation for a material with 4 types of atoms and the first atom's U is obtained. When asked to break symmetry, I am told to give the symmetries by treating the atom as a different entity. I want to know how do they do this? And the about vshift parameter also. ...

Hi guys I am trying to parallelise my calculations on NiTiSn and now my program is running in only one of my eight cores. It is an eight core i7 processor 7th gen i7-7700 CPU @ 3.60GHz × 8;Gnome 3.28.2 ; 64 bit and runs on 1 TB hard disk. Can anyone help me in parallelising my code? PFA the code alr...

Hey Eric,
Thank you for your reply and now I have a doubt with the code which I have attached and so please help me in solving the issue.

Hey everybody,
I am running phonon calculations for a material for which I obtained negative frequencies. May I know what does it mean or is it something wrong in the code which is responsible?

Thanks in advance
Sai krishna N.

Hey
I have a doubt here in executing the file which I wrote. Please tell me my mistake and the correct me asap.
PFA.
Thanks in advance
Sai krishna

Hey Eric
I have understood your answer and can you tell the role of shiftk?
Thanks in advance
Sai krishna

Hey Eric
I found the answer for my previous question but I have a doubt on what is a q point in brillouin zone?

Thanks in advance
Sai krishna.

Hello
I am doing tutorials trf1_3.in and I am stuck in the place where they calculate the dynamical matrices for phonons. Can someone help me out with that?

Thank you in advance.

I am going through the tutorial number tbase4_6.in and I have a doubt in how the surface relaxation energy and non-relaxation energy are computed from the total energy?

Thanks in advance
Sai krishna

Hi Eric
Thank you for the answer but I have doubt in how is k points generated from the ngkpt and how is nkpt calculated?

Thanks in advance
Sai krishna.

Hi all
I am new to ABINIT and am learning it. I have a doubt in the usage of variables ngkpt, nkpt and thier consequences and I am asking this in the context of base 3_4 tutorial.

Thanks in advance,
Sai krishna