The lattice constants are those of the conventional unit cell.
:VOL is the volume of the primitive unit cell.
On Monday 2016-06-27 11:17, Luciano Ortenzi wrote:
Date: Mon, 27 Jun 2016 11:17:47
From: Luciano Ortenzi <luciano.orte...@sapienza.isc.cnr.it>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Volume of BP unit cell.
Dear all,
Before calculating the bandstructure of black phosphorus at ambient pressure
(space group 64_Cmca)
I run a scf cicle and check for the unit cell volume (grep :VOL *.scf).
It turns out that the volume of the unit cell is half of the value I expected.
Namely
:VOL : UNIT CELL VOLUME = 501.04679
while the product of the lattice parameters (the system is orthorhombic)
is a*b*c=1002,09359 Bohr^3.
Here is the struct file.
Best!
Title
CXY LATTICE,NONEQUIV.ATOMS: 1 64_Cmca
MODE OF CALC=RELA unit=ang
6.264445 19.558673 8.178738 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.10240000 Z=0.08000000
MULT= 4 ISPLIT= 8
-1: X=0.00000000 Y=0.89760000 Z=0.92000000
-1: X=0.00000000 Y=0.60240000 Z=0.42000000
-1: X=0.00000000 Y=0.39760000 Z=0.58000000
P NPT= 781 R0=0.00010000 RMT= 2.08 Z: 15.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
8 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
-1 0 0 0.00000000
0 1 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 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
-1 0 0 0.00000000
0-1 0 0.50000000
0 0 1 0.50000000
5
-1 0 0 0.00000000
0 1 0 0.50000000
0 0-1 0.50000000
6
1 0 0 0.00000000
0-1 0 0.50000000
0 0 1 0.50000000
7
1 0 0 0.00000000
0 1 0 0.50000000
0 0-1 0.50000000
8
-----------------------------------------------
Luciano Ortenzi, PhD
ISC-CNR
c/o Department of Physics
University of Rome "La Sapienza"
P.le A. Moro 5, 00185 Rome (Italy)
Tel: +39-06-49913489
e-mail: luciano.orte...@isc.cnr.it
web page: http://www.isc.cnr.it/staff-members/luciano-ortenzi/
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