ABINIT Discussion Forums

Hi,

I want to calculate total energy of a 2*2*2 supercell of doped ZrO2. Could someone please check the input file? It takes about one day to do the calculations, I am wondering if it is normal or there is any way that I can make it faster. (To make the post short I removed the coordinates of atoms)

ecut 28
pawecutdg 62
ecutsm 0.5

acell 3*10.056489654 angstrom
rprim
1 0 0
0 1 0
0 0 1

nstep 40
toldfe 1.0d-6

#Definition of the k-point grids
ngkpt 2 2 2
nshiftk 4
shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5

diemac 4
chkprim 0

getwfk -1

ntypat 3
znucl 40 8 39
maxnsym 8000

natom 95 (not 96 because we have one vacancy)
typat 2*3 30*1 63*2

#NN/3NN

xred

0.5 0.25 0.25 #2NN
0.5 0.75 0.25 #1NN
.
.
.

Thanks a lot,
Amir

a 95 atom cell with no symmetry is simply a large calculation in the DFT world. you can speed it up by running on many cores in parallel and taking advantage of parallelization over k points, bands, and fft planes as described in the documentation for paral_kgb and autoparal key words.

Thank you very much. I just wanted to make sure that I am doing everything right and my input file contains all the necessary variables.

I ran the simulation with norm conserving pseudopotential and it took less than 3 hours. Does PAW really take that longer?

Hi Amir,

Please I would like to know why you choose the number of atoms like that

30 for Zr
63 for O
2 for Vacancies

I knew you have 95 atoms. BTW each Zr is bonded with 2 oxygen atoms so if we have 30 Zr then we are going to have 60 oxygen atoms and 1 of the 60 is going to be a vacancy but total also will not be 95 atoms.

Why you chose your super cell to consist of 95 atoms?

Hi, Abinit users...
I want to know:
With abinit How to write a input file of entrance for the thiophen C4H4S for the calculation of its structure of band ?
thank you!

Mohamed, Cubic zirconia has fluorite structure, O has coordination number of 4 and Zr has coordination number of 8.