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) > >
