[Pw_forum] VC RELAX

Huiqun Zhou hqzhou at nju.edu.cn
Mon Jun 20 05:07:57 CEST 2011


There are two , actually one, "implicit" methods for defining the matrix:
1. set ibrav = 1 to 14 to define a suitable lattice, then celldm(i), i = 1 
to 6, to
    define the cell parameters;
2. set ibrav again, as well as A, B, C, cosAB, cosAC and cosBC to define
    cell parameters;

There is one explicit method for defining the cell vector matrix, too:
set ibrav = 0 with celldm(1) = alat or without celldm(1), then define the 
vectors as suitable for your purpose in the CELL_PARAMETER card.

For detail, please read the input_PW.html. Manual is always your first aid!

zhou huiqun
@earth sciences and engineering, nanjing university, china

----- Original Message ----- 
From: "Abolore Musari" <abmus007 at gmail.com>
To: <pw_forum at pwscf.org>
Sent: Sunday, June 19, 2011 6:51 PM
Subject: [Pw_forum] VC RELAX

> Dear all, In the vc relax example of the expresso l want to ask how
> the cell parameter (3x3 matrix) of the system are gotten. thanks in
> anticapation of your favourable reply. Abolore, Phy dept UNAAB
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