Search found 15 matches

by saikrishna
Sat May 02, 2020 7:05 pm
Forum: Configuration
Topic: error while executing make for abinit-9.0.2
Replies: 4
Views: 603

error while executing make for abinit-9.0.2

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...
by saikrishna
Thu Mar 19, 2020 11:47 am
Forum: Link to other codes
Topic: Print wave-functions in NETCDF format [SOLVED]
Replies: 3
Views: 540

Re: Print wave-functions in NETCDF format [SOLVED]

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_...
by saikrishna
Wed Mar 18, 2020 11:25 am
Forum: Input file
Topic: [CORRECTED 6.6] BoltzTrap output - prtbltztrp variable
Replies: 6
Views: 3171

Re: [CORRECTED 6.6] BoltzTrap output - prtbltztrp variable

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?
by saikrishna
Thu Mar 12, 2020 8:54 am
Forum: Link to other codes
Topic: Can Abinit perform electron transport calculations [SOLVED]
Replies: 4
Views: 5685

Re: Can Abinit perform electron transport calculations [SOLVED]

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
by saikrishna
Tue Mar 03, 2020 5:27 am
Forum: Pseudopotentials and PAW datasets
Topic: problem with paw input files
Replies: 4
Views: 755

DFT+U calculation

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. ...
by saikrishna
Thu Nov 21, 2019 4:57 pm
Forum: Configuration
Topic: Parallelism
Replies: 1
Views: 416

Parallelism

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...
by saikrishna
Thu Nov 07, 2019 10:22 am
Forum: GW
Topic: Phonon calculations
Replies: 7
Views: 788

Re: Phonon calculations

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.
by saikrishna
Mon Sep 02, 2019 3:25 pm
Forum: GW
Topic: Phonon calculations
Replies: 7
Views: 788

Re: Phonon calculations

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.
by saikrishna
Thu Aug 22, 2019 12:10 pm
Forum: GW
Topic: Phonon calculations
Replies: 7
Views: 788

Re: Phonon calculations

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
by saikrishna
Fri Aug 16, 2019 11:57 am
Forum: Link to other codes
Topic: input variables
Replies: 6
Views: 839

Re: input variables

Hey Eric
I have understood your answer and can you tell the role of shiftk?
Thanks in advance
Sai krishna
by saikrishna
Tue Aug 13, 2019 5:24 pm
Forum: GW
Topic: Phonon calculations
Replies: 7
Views: 788

Re: Phonon calculations

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.
by saikrishna
Wed Jul 24, 2019 5:27 pm
Forum: GW
Topic: Phonon calculations
Replies: 7
Views: 788

Phonon calculations

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.
by saikrishna
Thu Jul 11, 2019 10:28 am
Forum: Link to other codes
Topic: surface energy
Replies: 0
Views: 406

surface energy

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
by saikrishna
Thu Jul 04, 2019 12:23 pm
Forum: Link to other codes
Topic: input variables
Replies: 6
Views: 839

Re: input variables

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.
by saikrishna
Fri Jun 21, 2019 12:19 pm
Forum: Link to other codes
Topic: input variables
Replies: 6
Views: 839

input variables

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