Hi,
The intralayer lattice constant was kept fixed at about
a=2.503 Angstrom (it would not really make sense to fix the volume
for such a plot). The interlayer distance corresponds to half of the
lattice constant c. I attached the struct file of hBN that I used.
F. Tran
On Tuesday 2016-06-21 21:14, Tristan de Boer wrote:
Date: Tue, 21 Jun 2016 21:14:50
From: Tristan de Boer <tristan.deb...@usask.ca>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] DFTD3 h-BN testing
Hi,
I've installed DFTD3 and am attempting to make sure it's installed correctly,
so I've been attempting to reproduce slide 20 of F. Tran's 2015 WIEN2k
workshop. Are the cells in this slide held to a constant volume as the
interlayer distance is changed, or is the unit cell volume changing as well?
I've tried calculations with the PBE functional both ways, with and without
DFTD3, I can't reproduce this figure.
If I hold the volume constant and change the interlayer spacing, I get
something resembling the PBE+D3 line in total energy, with and without DFTD3
(assuming :ENE = :ENE(no dispersion corrections) + :EDFTD3). If I simply
change the interlayer spacing I get a monotonic decrease in total unit cell
energy with increasing spacing without the minimum shown in the slide both
with and without :EDFTD3. For both cases, :EDFTD3 is about -0.03 -- -0.04 Ry.
Alternatively, since :EDFTD3 matches the output in case.scfdftd3, should I
simply ignore the issue and assume things are working well?
Regards,
Tristan
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hBN
H LATTICE,NONEQUIV.ATOMS: 2 194 P63/mmc
RELA
4.729984 4.729984 13.000000 90.000000 90.000000120.000000
ATOM -1: X=0.33333334 Y=0.66666666 Z=0.75000000
MULT= 2 ISPLIT= 4
-1: X=0.66666666 Y=0.33333334 Z=0.25000000
B 1 NPT= 781 R0=0.00010000 RMT= 1.29 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333334 Y=0.66666666 Z=0.25000000
MULT= 2 ISPLIT= 4
-2: X=0.66666666 Y=0.33333334 Z=0.75000000
N 1 NPT= 781 R0=0.00010000 RMT= 1.43 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
24 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
-1 1 0 0.00000002
0 0-1 0.00000000
1
-1 1 0 0.00000002
-1 0 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
3
-1 1 0 0.00000002
0 1 0 0.00000000
0 0 1 0.00000000
4
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
5
0 1 0 0.00000000
-1 1 0 0.00000002
0 0-1 0.00000000
6
0-1 0 0.00000000
1-1 0-0.00000002
0 0 1 0.00000000
7
0 1 0 0.00000000
1 0 0-0.00000000
0 0-1 0.00000000
8
1-1 0-0.00000002
0-1 0 0.00000000
0 0-1 0.00000000
9
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
10
1-1 0-0.00000002
1 0 0-0.00000000
0 0-1 0.00000000
11
1 0 0 0.00000000
1-1 0-0.00000002
0 0 1 0.00000000
12
0 1 0 0.00000000
-1 1 0 0.00000002
0 0 1 0.50000000
13
0-1 0 0.00000000
1-1 0-0.00000002
0 0-1 0.50000000
14
-1 1 0 0.00000002
0 1 0 0.00000000
0 0-1 0.50000000
15
-1 0 0 0.00000000
-1 1 0 0.00000002
0 0 1 0.50000000
16
0 1 0 0.00000000
1 0 0-0.00000000
0 0 1 0.50000000
17
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.50000000
18
1-1 0-0.00000002
0-1 0 0.00000000
0 0 1 0.50000000
19
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.50000000
20
-1 1 0 0.00000002
-1 0 0 0.00000000
0 0-1 0.50000000
21
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
22
1-1 0-0.00000002
1 0 0-0.00000000
0 0 1 0.50000000
23
1 0 0 0.00000000
1-1 0-0.00000002
0 0-1 0.50000000
24
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