Search found 33 matches

by NPike
Fri Feb 07, 2020 6:38 pm
Forum: Input file
Topic: WARNING and COMMENT
Replies: 1
Views: 235

Re: WARNING and COMMENT

Warnings and Comments are there for you to read and determine if they matter to your calculation. It is up to the user to decide of the comment/warning is critical to the outcome of your calculation. For example, you can get a warning when your calculation reached the nsf (during relaxation) without...
by NPike
Thu Jan 16, 2020 1:31 am
Forum: Platform specific questions
Topic: Command & Terminal [SOLVED]
Replies: 2
Views: 591

Re: Command & Terminal [SOLVED]

What happens when you try the following command?

Code: Select all

abinit < tbase3_x.files
by NPike
Fri Jan 10, 2020 6:06 pm
Forum: Input file
Topic: elastic constant (HELP) ZnO B3
Replies: 1
Views: 392

Re: elastic constant (HELP) ZnO B3

Hello houssem, Since you already relaxed your structure, you should start your calculation using the input file "telastic_2.in" in the tutorial. Once you replace the system dependent variables (rprim, acell, etc. ) the input file will work for the first step of the calculation. As I am sure you noti...
by NPike
Thu Oct 31, 2019 3:01 pm
Forum: Input file
Topic: INput file for perovskite solar cells
Replies: 3
Views: 401

Re: INput file for perovskite solar cells

Hello Hameed!

You can start by looking at the tutorial for the optical properties found at https://docs.abinit.org/tutorial/optic/.

There are example input files given in the tutorial that should be able to help you out.

-Nick
by NPike
Sun Oct 27, 2019 9:25 pm
Forum: Pseudopotentials and PAW datasets
Topic: Big difference for Fermi energy between Abinit and VASP
Replies: 2
Views: 659

Re: Big difference for Fermi energy between Abinit and VASP

Hello Yang, The Fermi energy is determined by "counting" the number of electrons in the unit cell. You can think of this as integration of the density of states from negative infinity to some energy Ef such that the result of the integral is the number of electrons in the unit cell. Thus, ...
by NPike
Sun Oct 27, 2019 9:18 pm
Forum: Input file
Topic: DOS of Alp using the tetrahedron method
Replies: 9
Views: 682

Re: DOS of Alp using the tetrahedron method

Hello domakani,

I suggest you look at https://docs.abinit.org/variables/gstate/#ratsph which provides two physically motivated ways to determine this variable.

-Nick
by NPike
Mon Oct 21, 2019 6:31 pm
Forum: Input file
Topic: DOS of Alp using the tetrahedron method
Replies: 9
Views: 682

Re: DOS of Alp using the tetrahedron method

Hello, natsph is a number corresponding to the number of atoms that you want an atomic projected density of states for. I would personally just do all atoms in your unit cell. iatsph is the index of the atoms you want in the atomic projection of the density of states for. ratsph is automatic if you ...
by NPike
Mon Oct 21, 2019 3:18 pm
Forum: Theory
Topic: theory of optic tutorial? [SOLVED]
Replies: 2
Views: 619

Re: theory of optic tutorial? [SOLVED]

Hello new_986, The optical tutorial, and the Optic package in Abinit, is based on the work of S. Sharma and C. Ambrosch-Draxl in an article titled "Second-Harmonic Optical Response from First Principles". The theory presented in this article uses DFPT to calculate the optical susceptibilit...
by NPike
Mon Oct 21, 2019 3:08 pm
Forum: Link to other codes
Topic: input variables
Replies: 6
Views: 839

Re: input variables

Hello, The variable shiftk is used to shift the k-point grid by a fixed amount after Abinit determines the list of irreducible k-points. For most calculations, one can safely set shiftk = 0 0 0 and nshiftk = 0. See https://docs.abinit.org/variables/basic/#shiftk for additional information and some e...
by NPike
Mon Oct 21, 2019 3:04 pm
Forum: Input file
Topic: DOS of Alp using the tetrahedron method
Replies: 9
Views: 682

Re: DOS of Alp using the tetrahedron method

Hello Domakani, I understand your point. I also like to have an example of my own when I am learning about a new code or method. As I mentioned in my post, some of the variables you will need to modify are ntypat, znucl, natom, xred, typat, etc. You can find more information about each of these inpu...
by NPike
Sun Oct 20, 2019 8:44 pm
Forum: Pseudopotentials and PAW datasets
Topic: DFPT phonon with soc problem:rhoijim must be allocated!
Replies: 30
Views: 3028

Re: DFPT phonon with soc problem:rhoijim must be allocated!

Hello Hola,

As we release new versions of ABINIT it is possible that the requirements on input variables change. The various help menus and variable documentation always corresponds to the most recent release of ABINIT.

-Nick
by NPike
Fri Oct 18, 2019 8:27 pm
Forum: Response calculations
Topic: momentum matrix element calculation
Replies: 3
Views: 2014

Re: momentum matrix element calculation

Hello Theldaelis and Jacek, There is currently no way of directly printing the momentum matrix elements. As Jacek pointed out, you can calculate them with ABINIT and OPTIC (see the optics tutorial toptics_1.in where the wave functions and the perturbed wave functions are calculated). OPTIC then read...
by NPike
Wed Oct 16, 2019 5:19 pm
Forum: Ground state
Topic: Chksymbreak problem although cubic structure is symmetric
Replies: 1
Views: 266

Re: Chksymbreak problem although cubic structure is symmetri

Hello Sbphys,

How are you generating the k-point mesh. Could you provide the input file?

Thanks!
by NPike
Tue Oct 15, 2019 4:33 pm
Forum: Input file
Topic: DOS of Alp using the tetrahedron method
Replies: 9
Views: 682

Re: DOS of Alp using the tetrahedron method

Hello Domakani! There are a few changes that are needed to the input file. The one you attached is for a crystalline solid (Silicon in fact). To change this for AlP you would need to modify several of the input variables. Some of the variables that you need to modify are: ntypat, znucl, natom, xred,...
by NPike
Mon Oct 07, 2019 6:29 pm
Forum: Input file
Topic: Heusler compounds
Replies: 1
Views: 248

Re: Heusler compounds

Hello hameed1987,

You can use Abinit to study Heusler compounds. To determine how to use abinit and what properties can be calculated I direct you to the abinit tutorials page https://docs.abinit.org/tutorial/

Have a great day!

-Nick
by NPike
Mon Oct 07, 2019 6:27 pm
Forum: Input file
Topic: Band Structure for Cds
Replies: 1
Views: 314

Re: Band Structure for Cds

Hello hameed1987, As indicated in the warning message, the tab character is found in AT LEAST one place in your input file. The input reader for Abinit does not understand tabs. Therefore, they should be removed from your file. In this case, I found 8 tab characters! The fixed lines should be (lines...
by NPike
Mon Oct 07, 2019 6:21 pm
Forum: Input file
Topic: Chksymbreak=1 error though structure is symmetric
Replies: 1
Views: 243

Re: Chksymbreak=1 error though structure is symmetric

Hello sbphys.

Could you please post the input file for your calculation?

-Nick
by NPike
Mon Apr 09, 2018 10:16 pm
Forum: Input file
Topic: hexagonal and rhombohedral
Replies: 2
Views: 827

Re: hexagonal and rhombohedral

Hello Monia, You will need to generate a supercell which contains the two parts you want. I suggest using the Atomic Simulation Environment found at https://wiki.fysik.dtu.dk/ase/ . This is a python based program that will allow you to first create the two structures that you want with the symmetry ...
by NPike
Mon Apr 09, 2018 10:11 pm
Forum: Input file
Topic: finding of reduced coordinate
Replies: 1
Views: 537

Re: finding of reduced coordinate

Hello Rita Maji,

The conversion between xcart and xred involves the matrix rprim. See https://docs.abinit.org/variables/basic/#xred for a simple example.

-Nick
by NPike
Fri Apr 06, 2018 4:30 pm
Forum: Input file
Topic: xcart error, can't read floating point variable from string
Replies: 3
Views: 740

Re: xcart error, can't read floating point variable from str

Hello Hola! You are correct that it is the sqrt(3)/2 that leads to the Abinit error message. As it states in the tutorials, the input reader of Abinit can read some fractions (1/2, 1/3, etc) but cannot read in anything more complex such as the sqrt(). I suggest replacing sqrt(3)/2 by 0.86602540378 (...
by NPike
Sun Dec 10, 2017 7:16 am
Forum: GW
Topic: problem ,gw1 tutorial... emergency
Replies: 9
Views: 3060

Re: problem ,gw1 tutorial... emergency

Hello Shalom, Looking at tgw1_1.in and comparing it to your outfile I have noticed one important difference. The infile tgw1_1.in is for fcc Si and your outfile is for fcc Al which may explain all the differences you are observing. I suggest checking your input file znucl should be set to 14 (Si) an...
by NPike
Thu Nov 30, 2017 7:17 am
Forum: Input file
Topic: I think symmetry must not change after creating supercell.
Replies: 2
Views: 758

Re: I think symmetry must not change after creating supercel

Hello Narges, In my experience, this is most likely a problem with the number of digits used for xred since the symmetry finder has a rather high precision. I suggest rebuilding your super-cell from a unit cell that contains more digits for the atomic positions (xred) with around 8 relevant decimal ...
by NPike
Wed Nov 08, 2017 11:27 am
Forum: Ground state
Topic: Band Structure
Replies: 1
Views: 1053

Re: Band Structure

Hello Ogundare, It is good to see that you want to start running and using Abinit. For a detailed guide on running calculations in Abinit I suggest you read the Abinit tutorials . These tutorials are specifically designed to guide you through the process of running calculations on Abinit. If you hav...
by NPike
Wed Nov 08, 2017 11:24 am
Forum: Ground state
Topic: Issues with kpoint mesh on MacOSX
Replies: 2
Views: 1006

Re: Issues with kpoint mesh on MacOSX

Hello Loukai, Welcome to the Abinit Forums! While I do not know the answer to your question I do believe that your question is in the wrong sub-form. The correct place for this question is in the "Platform specific questions" sub-form where your post would receive more attention. -Nick
by NPike
Mon Nov 06, 2017 9:10 am
Forum: Input file
Topic: How to converge acell, kpt, and vacuum for NbSe2 Monolayer?
Replies: 2
Views: 986

Re: How to converge acell, kpt, and vacuum for NbSe2 Monolay

Hello NimblePanda, During any DFT calculation, for any system you wish to investigate, you need to first determine the energy cutoff (Ecut) and k-point mesh for your particular system. As you have shown in your example, you are currently running 13 calculations, starting from an ecut of 10 Hartree a...