Dear A.Postnikov,
Many thanks for your suggestions on our problem.Firstly We have calculated
the lattice constant as 6.47 A (very cose to experiment , 6.48 A)for ground
state bulk properties.But we have set the input file more before as you
stated
MD.TargetPressure 0.5 GPa
MD.VariableCell T
to obtain the new equilibrium lattice constant for future work (Cij vs
P ).Our obtained lattice constants vs enegy
values are not expected ones as follows :
lattice constant Energy
6.0 -1454,395571
6.1 -1454,390932
6.2 -1454,397768
6.3 -1454,397499
6.4 -1454,398580
6.5 -1454,395873
6.6 - 1454,397538
6.7 -1454,398341
6.8 -1454,382220
6.9 -1454,385354
As it can be seen , the data dont show the expected parabolic curve.So ,we
can not obtain new correct- lattice constant .What is the reason of this
discrepancy ?
Your hint will appreciated
Regards,
Kemal Colakoglu,
Gazi University,
Dept.of Phys.
----- Original Message -----
From: "Andrei Postnikov" <[EMAIL PROTECTED]>
To: <SIESTA-L@LISTSERV.UAM.ES>
Sent: Tuesday, May 10, 2005 2:13 PM
Subject: Re: [SIESTA-L] variation of lattice constants
On Tue, 10 May 2005, [iso-8859-9] Prof.Dr. Kemal ÇOLAKO^^LU wrote:
| Dear Siesta users and developers,
| We would like to see the pressure -dependence of elastic constansts on
some semiconductors.But for this, firstly we need to calculate the
pressure -dependence of lattice constants using Siesta.How can we enter
the pressure to see the effect on energy ?
Dear Kemal,
you need to set MD.TargetPressure
in combination with MD.VariableCell T
Good luck,
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov ----- Tel. +49-541-969.2377 -- Fax
.2351 ---+
| Institut fuer Festkoerperforschung - FZ Juelich, D-52425 Juelich,
Germany |
+-- [EMAIL PROTECTED] ---------
http://www.home.uni-osnabrueck.de/apostnik/ --+
