Re: [Wien] Volume of BP unit cell.

2016-06-27 Thread Víctor Luaña Cabal 
On Mon, Jun 27, 2016 at 11:17:47AM +0200, Luciano Ortenzi wrote:
>
>
> 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 90.00 90.00 90.00
 &&&

Be careful with the units:

#! /usr/bin/octave -f

format long
cell = [6.264445 19.558673  8.178738];
volume=prod(cell)
volume =  1002.09358630267 # ansgtrom**3 per ¿8 atoms?
volume = prod(cell*0.5291771)
volume =  148.494855591321 # bohr**3 ¿per 8 atoms?

Have a productive week,
   Víctor Luaña

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Re: [Wien] Volume of BP unit cell.

2016-06-27 Thread tran 

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 
Reply-To: A Mailing list for WIEN2k users 
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 90.00 90.00 90.00
ATOM  -1: X=0. Y=0.1024 Z=0.0800
MULT= 4  ISPLIT= 8
-1: X=0. Y=0.8976 Z=0.9200
-1: X=0. Y=0.6024 Z=0.4200
-1: X=0. Y=0.3976 Z=0.5800
P  NPT=  781  R0=0.0001 RMT= 2.08Z: 15.0
LOCAL ROT MATRIX:0.000 0.000 1.000
   1.000 0.000 0.000
   0.000 1.000 0.000
 8  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
0-1 0 0.
0 0-1 0.
 1
-1 0 0 0.
0 1 0 0.
0 0 1 0.
 2
1 0 0 0.
0-1 0 0.
0 0-1 0.
 3
1 0 0 0.
0 1 0 0.
0 0 1 0.
 4
-1 0 0 0.
0-1 0 0.5000
0 0 1 0.5000
 5
-1 0 0 0.
0 1 0 0.5000
0 0-1 0.5000
 6
1 0 0 0.
0-1 0 0.5000
0 0 1 0.5000
 7
1 0 0 0.
0 1 0 0.5000
0 0-1 0.5000
 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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