[Wien] DFTD3 h-BN testing
tran at theochem.tuwien.ac.at
tran at theochem.tuwien.ac.at
Wed Jun 22 09:21:37 CEST 2016
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.deboer at usask.ca>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at 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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-------------- next part --------------
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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