Dear Users,
I have computed the high pressure properties and electronic structure
calculations of a semiconducting heavy earth compounds with LDA and
non-relativistic, alongwith polarization orbitals : perturbative polarization.
I got underestimated results on phase transition and enrergy gap
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598 2 9290705
Fax:598 2 9241906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
- Original Message -
From: NidhiSharma
To: SIESTA-L@listserv.uam.es
Sent: Thursday, August 07, 2008 2:55AM
Subject: [SIESTA-L] Magnetic prop
Hi to all,
I am trying to compute the magnetic properties of CdTe at 0 temperature as well
as at high temperature. To do this I have used SPIN POLARIZATION .true. in the
.fdf file. Is any other patch should I insert in .fdf file except spin
polarization. How can I compute the magnetic to non
Dear users,
In manual there is only information about imaginary part of the dielctric
function. Can we calculate real part of the dielctric function using SIESTA ?
Thanks and regards,
Nidhi
-
Planet Earth is in the hot seat. Know more.
Hi to all,
Will anybody please guide me how to perform the convergence test for
mesh-cut-off and k-point (Mohnkorst-Pack scheme)? For this what changes should
make in the .fdf file ?
Thanks,
Nidhi
-
Bring your gang together. Do your thing. Find your fa
Hi to all,
I am trying to compute the energy for different lattice constant to get the E
vs V graph (in B1 phase of Smte using LDA). For this I have selected the range
from 5.5 to 7.5 Ang in steps of 0.05. After Murnaghan fit optimize lattice
consatnt comes out to be 6.87
Respected Sir (Prof.(s) Dr. S. Auluck and Andrei Postnikov)
Many thanks for giving me proper guidelines to execute mur_fit.f.
As I defined unit cell volume in Bohr^3. Is it same to (a.u.)^3 ? It is
reporting one value as BP. Does it mean B' (dB/dP) ?
Regards,
Sushil Auluck <[EMAIL PROTECTE
Respeted Andrei Sir,
I tried it again with g77 (earlier tried with f77) and got the error as listed
below
[EMAIL PROTECTED] Desktop]$ g77 mur_fit.f
mur_fit.f: In program `mur_fit':
mur_fit.f:117:
call lmdif(murna,m,n,x,y,ftol,ftol,ftol,maxfev,epsfcn,diag,mode,
^
Inv
-+
| Paul Verlaine University - Institute de Chimie, Physique et Mat\'eriaux, |
| Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France |
+-- [EMAIL PROTECTED] -- http://www.home.uni-osnabrueck.de/apostnik/ --+
On Wed, 23 Apr 2008, Nidhi Sharma wrote:
| Dear users,
.fdf file.
I got the different energies and pressure for different alat and got the
optimal alat. The .out file also report some data in Ry/Bohr**3. I think it
is bulk modulus and how we will get the first pressure derivative of Bulk
Modulus ?
Please guide me.
Thanks in anticipation,
Nidhi
Dear Users,
To determine high pressure phase transition (Energy vs Volume curve) what kind
of changes should be made in .fdf file. If any literature is available please
guide us.
Regards,
Nidhi
-
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Dr. Andrei Postnikov,
Many thanks for sharing valuable information with us.
Regards,
Nidhi
[EMAIL PROTECTED] wrote: > Sir,
>
> As per your instructions "to include 5d in the basis of Te"
Nidhi:
who ever gave you instructions "to include 5d in the basis of Te"?
The previous discussion was about
Sir,
As per your instructions "to include 5d in the basis of Te"
When I define the PAO basis as
Sm 4 # Label, l-shells
n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
0.000 0.000
1.000 1.000
n=6 1 2
0.000 0.000
On Wed, Apr 9, 2008 at 1:13 PM, Nidhi Sharma wrote:
> Hi,
>
> I have made the changes according to u and defined the pseudo of Sm as
> pg Samarium
> tm2 3.0 # PS flavor, logder R
> n=Sm c=ca # Symbol, XC flavor,{ |r|s}
>
>
Many thanks for your kind reply guiding me for corrections. I will try
according to the suggestions given by you.
I will like ask
I wish to compute the band structure of LaS and LaAs (in first case La is +2
and in the later is +3)
n=La c=car # Symbol, XC flavor,{ |r|s}
It is defined as 4d0 which is actually 4d10 in Psf file of Te (in Pseudo and
bases). Is it right?
Regards,
Nidhi
-
Unlimited freedom, unlimited storage. Get it now
Hi to all,
Dear users, as we know the valence configuration of Sm is 4f6,6s2. In order to
combine it with chalcogenides it is necessary to make the net ionic charge of
Sm to 2, means we have to consider the 4f6 in the core. When we define the PAO
basis set as
%block PAO.Basis
Sm 2
Hi to all,
Will anybody please guide me how to define "LatticeConstant, %block
LatticeVectors, %block AtomicCoordinatesAndAtomicSpecies, %block BandLines" for
Body centred tetragonal structure.
Thanks in advance.
Nidhi
-
From Chandigarh to Chennai - fin
) rc: 3.11
There is no discussion of 4f states even it is also apart of valence states.
So I just want to generate my own pseudo potential. So please help me that how
I can define rc's for Sm. Is we can choose this value randomly?
Regards,
Nidhi S
Hi to all,
I want to know how to generate the basis set for a particular element.
Right now I am interested to compute the structural phase transformation and
electronic structure of SmTe. I am not able to define the following lines
(dashed lines that how to write these values for SmTe)
Hi to all,
Will anybody guide me that how to modify the .fdf file to get the data for
energy vs. lattice constant for computing phase transformation. In which file
we can obtained this information?
Regards,
Nidhi
reza behnam <[EMAIL PROTECTED]> wrote: Dear all,
I am testing a ppt for hcp-c
Hi to all,
I am trying to generate the pseudo potential of Sm and S. I am not able to
define the last line of pseudo potential input file [rc(s) rc(p) rc(d) rc(f)
rcore_flag rcore.]
If this data is fixed then from where I can collect this data?
Regards,
Nidhi
Yurko Natanzon <[EMAIL PROTECTE
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