ABINIT Discussion Forums

Dear Eric, Thanks for correction to my input file. Inclusion of prtdensph 1 gave me magnetic moment of each atom, but my pc cannot run high k-point grid which is needed for heusler alloys. Eric can u collaborate with me and get supercomputer access for me to do this calculations. Thanks. -Bamgbose

Dear Eric, thanks for ur reply. I attached my out file below

PLEASE HELP

Im doing some calculations on magnetic properties of heusler alloy Co2MnAl. The magnetic moment i got is 6.88 instead of 4.03. My input is shown below #Co2MnAl : #ndtset 10 #Definition of the k-point grids kptopt 1 nshiftk 4 shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 ngkpt 6 6 6 getwfk -...

im doing calculation on magnetic properties of heusler alloy. if i change value of spinat the magnetization of my alloy changes and i dont know which result i should pick as correct magnetic moment of my alloy.

I am doing some calculation on GaN, i need 8 or 16 atoms xred. this is my input file ndtset 4 #Definition of the k-point grids kptopt 1 # Option for the automatic generation of k points, taking # into account the symmetry nshiftk 4 shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids 0.5...

The problem is solved

Dear Igor, how can i adjust my DOS plot to start from fermi level. I mean zero point on energy axis so that i will be able to estimate my band gap. Also so i want my energy to be in eV, is there anything i can do to input file to achieve this. Thanks

Pls help, i want my tota DOS to start from zero electron volts and i want my energy to be in electron volts. I also want to calculate my band gap. Lastly how can i place the total DOS together with band structure, so that conduction state will be above and valence states below zero electron volts

Please help, can some tell me how to do spintronics calculations with abinit

Dear Igol,
Thanks alot

PLEASE HELP,
i have three questions 1. i don't how to choose value of hubbard potential for LDA+U calculations, 2 i need values of k vectors points for space group 216 G-L-U-X-W-G and 3. i dont know how kvectors circuits are formed.
Thanks

what other methods are u referring to.
Thanks

Hi, i dont know what is wrong in this file #bandstructure of Aluminium Phosphide ndtset 3 #dataset 1 ;GS calculation kptopt1 1 ngkpt1 8 8 8 nshiftk1 4 # Use one copy of grid only (default) shiftk1 0.0 0.0 0.5 # This gives the usual fcc Monkhorst-Pack grid 0.0 0.5 0.0 0.5 0.0 0.0 0.5 0.5 0.5 occopt1 ...

relax your structure using the strtarget input variable, you can then relax in the presence of hydrostatic pressure and get P as a function of ucvol (the unit cell volume) and then you don't need to go through the Eq of state. Dear Jzwanzig, please help me out. I am working on cubic system and i ha...

Dear Jzwanzig, please help me out. I am working on cubic system and i have the following output "Scale of Primitive Cell (acell) [bohr] 8.80000000000000E+00 8.80000000000000E+00 8.80000000000000E+00 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 4.40000000000000E+00 4.40...

Dear Maxim, kind held me to do necessary correction to this file so that the output etot vs acell will give me a parabola. # Crystalline ScAlN : computation of the total energy # definition of unit cell diemac 12 ndtset 10 acell: 3*8.3 acell+ 3*0.1 chksymbreak 0 chkprim 0 rprim 0 0.5 0.5 0.5 0 0.5 0...

Dear Alain_Jacques,
Thanks alot i will get back to you after the correction .

I want to compute total energy of CuInSe2, this my input file # definition of unit cell acell 10.92 10.92 21.96 angdeg 90 90 90 #brvltt -1 spgroup 122 chkprim 0 #nsym 0 znucl 29 49 34 nband 36 ntypat 3 natom 3 npsp 3 typat 1 1 2 2 3 3 3 3 xred 0.0000 0.0000 0.0000 0.2500 0.7500 0.5000 0.5000 0.5000 ...

I need everybody assistance to correct and modify this attached input file. I want to determine what will be the structure of the doped system and also to calculate ground state energy for various values of acell.
Thanks alot
-Bamgbose

Dear Prof jzwanzig, I need your assistance on correction to this input file for doped CaB6. i want to determined optimized lattice parameter and the structure of the doped system. #Optimization of the lattice parameters optcell 1 ionmov 3 ntime 10 dilatmx 1.5 ecutsm 0.5 ecut 35 nsym 0 occopt 1 mkmem...

Dear Igor, I hereby attached input file of barium doped CaB6, i have done correction to optimization of lattice parameter according to lesson 3. I still need the input that will determine the crystal structure of doped system CaBaB6. Kindly help me on this and other necessary correction to my input ...

Dear Igor,
Thanks for ur response, but what are the basic input variable to turn on optimization algorithm.
Thanks.

Dear Igor,
if i dope a system say CaB6, what will be the xred of the doped system. Also if the system is not cubic system how would i determine lattice parameters. CaB6 is cubic if dope it what will be the crystal structure of the doped system.

Dear Maxim,
Thanks alot for your usual assistance all along. The real thing i want to find out now is that if i dope a cubic structure will the doped system remain cubic ? Please explain what actually happens whenever i dope as per their structures.
Thanks.