First : the density of states correctly described by Siesta compared to the theoretical value given by VASP. Second : We are using double zeta polarisation. Third : Xc type is GGA and PBE for bulk CrC6. And we are comparing our results with theoretical calculation of VASP. Experimental evidences not found yet.
Regards swati On Thu, May 29, 2014 at 12:11 PM, Federico Iori <[email protected]> wrote: > 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]> > 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]> >> 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]> >>> 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) > >
