ABINIT Discussion Forums

Hi Dear all, How can I construct an alchemical input file for MG(2x)Q[2(1-x)], x=0.25 alloy with 6 atoms in the primitive unit cell. ==== input for MG(2) acell 3*5.952637215 rprim 0.866025403784439 -0.500000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000...

Hello Dear ABINIT users,
How can I determine the orbital distribution (s, p, d,..orbitals) on the electronic energy band structure for a compound?
Thanks
aria

Hi, Dear Pr.gmatteo
Thank you very much.
Y. Asadi

Hi, Dear Pr.Verstraete
Thank you very much.
Y. Asadi

Dear all, Hello, I'm trying to calculate the phonon band structures and thermodynamical properties of a hexagonal system. So, similar to what ABINIT did, at first, I generate q wavevectors using trf2_2.in. trf2_2.in============= ngkpt 4 4 4 nshiftk 1 shiftk 0 0 0.0 # Note the dummy values of nstep a...

Hello,
For calculating the quasi-particle energy band gap in GW approximation, I used As.psp8(with 15) and In.psp8(with 13) with tgw1_9.in input file attached. But, I couldn't reach the energy band gap. What is wrong wit that?
Thank you,

Hello every one, When I run the program to optimize the unit cell: ....................................... ....................................... #Optimization of the lattice parameters occopt 7 tsmear 0.00099 angdeg 90 90 120 spgroup 194 AUTOPARAL 1 Chksymbreak 0 optcell 2 ionmov 2 ntime 400 dilat...

Hi Dear delaveau, thank you very much.
Best regards.

Hello every one, When I want to calculate the linear and non-linear optical properties by: ngkpt 24 24 24 nband1 10 nband2,3,4,5,6 50 ecut 50 I reach the following error: Error: overflow of mcg integer for size of the full wf. Recompile with large int or reduce system size. Thanks a lot for your hel...