Search found 11 matches

by aria
Wed Oct 31, 2018 3:31 pm
Forum: Input file
Topic: Alchemical method
Replies: 0
Views: 1120

Alchemical method

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...
by aria
Wed Oct 17, 2018 7:15 pm
Forum: Input file
Topic: Orbital distribution [SOLVED]
Replies: 2
Views: 1032

Orbital distribution [SOLVED]

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
by aria
Wed Oct 17, 2018 7:05 pm
Forum: Response calculations
Topic: DDBS [SOLVED]
Replies: 4
Views: 1630

Re: DDBS [SOLVED]

Hi, Dear Pr.gmatteo
Thank you very much.
Y. Asadi
by aria
Sat Oct 13, 2018 7:13 am
Forum: Response calculations
Topic: DDBS [SOLVED]
Replies: 4
Views: 1630

Re: DDBS [SOLVED]

Hi, Dear Pr.Verstraete
Thank you very much.
Y. Asadi
by aria
Fri Oct 12, 2018 3:10 pm
Forum: Response calculations
Topic: DDBS [SOLVED]
Replies: 4
Views: 1630

DDBS [SOLVED]

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...
by aria
Wed May 30, 2018 7:46 pm
Forum: GW
Topic: the GW energy band gap
Replies: 0
Views: 1226

the GW energy band gap

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,
by aria
Thu Jun 29, 2017 8:34 pm
Forum: Input file
Topic: optimize the cell [SOLVED]
Replies: 1
Views: 1015

optimize the cell [SOLVED]

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...
by aria
Thu Jun 29, 2017 7:49 pm
Forum: Response calculations
Topic: optic [SOLVED]
Replies: 3
Views: 1589

Re: optic [SOLVED]

Hi Dear delaveau, thank you very much.
Best regards.
by aria
Wed Apr 05, 2017 7:02 am
Forum: Theory
Topic: PLOT [SOLVED]
Replies: 2
Views: 2299

Re: PLOT [SOLVED]

Dear Igor,
Tank you for help
Best regards,
by aria
Mon Apr 03, 2017 4:48 pm
Forum: Theory
Topic: PLOT [SOLVED]
Replies: 2
Views: 2299

PLOT [SOLVED]

Hello every one,
I have access to xcrysden, cut3d and Grace.
I have obtained the tbase3_5o_DS2_EIG file for band structure,but I cannot how to plot it?
Thanks a lot for your help and time.
Asadi Yaser
by aria
Fri Mar 10, 2017 5:29 am
Forum: Response calculations
Topic: optic [SOLVED]
Replies: 3
Views: 1589

optic [SOLVED]

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...