Hi.
State first of all that I really do not know the state-of-the-art
concerning your system, here my two cents:
First question: is the density of state correctly described by Siesta
compared to the experimental and theoretical (Vasp, PW or another code)
data?
Second: plane wave and localized basis codes can give different results,
and for my experience it can come mostly from the cutoff on planewaves
(for VASP) and from the kind of basis used (single, double polarized
etc...) for Siesta ad example.
Third: if you are converged with respect to the size of the cell (if
you have an isolated molecule), the size of the basis or the planewave
energy cutoff, then
the choice of the exchange correlation functional XC can really affect
your results, especially if you compare them with experimental values.
When do you talk about lattice constant: are these theoretical values
optimized no? or do you use by chance experimental values?
Anyway the two values are the same for me, so geomtry is ok.
I will focused the attention on the kind of basis use and on the XC used
(LDA, GGA....or others).
Good luck!
ff
On 05/29/2014 07:02 AM, Swati Khatta wrote:
My system contains 14 atoms in primitive unit cell of CrC6. The
lattice constant comes out to be a=b=4.32 A and c= 7.18 which is very
much close to vasp results a=b=4.36 and c=7.12. I have set the spin
polarised flag true and Write Mulliken Pop 1. The output it is shown
that Total spin polarization (Qup- Qdown) = 7.620502 so the magnetic
moment per mole of the system is 3.81.this magnetic moment is much
lager than the magnetic moments comes from VASP code which is 2.43 .I
perfomed same for FeC6 and MnC6 the magnetic moments again higher than
the value calculated by Vasp code .
On Wed, May 28, 2014 at 2:09 PM, Federico Iori
<[email protected] <mailto:[email protected]>> wrote:
Which systems and which quantities are you looking at?
And also, '' not getting good results'' compared to what? to
theory or to experimental values?
This is important to know.
Best regards
Federico Iori.
On 05/28/2014 09:03 AM, Swati Khatta wrote:
yes Sir I tried this also but not getting good results .I
generated by myself also , tested it but it also not working
correctly .
Regards,
swati
On Wed, May 28, 2014 at 12:28 PM, Sonu Kumar
<[email protected] <mailto:[email protected]>> wrote:
Did you try this ?
http://departments.icmab.es/leem/siesta/Databases/Pseudopotentials/periodictable-gga-abinit.html
!!!
regards,
sonu
On Wed, May 28, 2014 at 9:12 AM, Swati Khatta
<[email protected] <mailto:[email protected]>> wrote:
Dear siesta Users,
I am working on the magnetic properties with GGA
approximation using siesta-3.1. But I am not getting good
results of my calculations Please provide me the correct
input file of GGA pseudopotential of Cr, Fe ,Mn. I'll be
thankful of your positive response .
Regards
swati
--
Dr. Federico Iori, PhD!
Dipartimento di Scienze e Metodi per l' Ingegneria (DISMI)
Universita' di Modena e Reggio Emilia
Via Amendola,2
Pad. Morselli
42122 Reggio Emilia (Italy)
--
Dr. Federico Iori, PhD!
Dipartimento di Scienze e Metodi per l' Ingegneria (DISMI)
Universita' di Modena e Reggio Emilia
Via Amendola,2
Pad. Morselli
42122 Reggio Emilia (Italy)
