Why are you using 0.05 for the amount of exact exchange? You must justify that this is valid (you, not me).
On Sep 11, 2017 2:24 PM, "Abderrahmane Reggad" <jazai...@gmail.com> wrote: > Hi all > > I have repeated the calculation using ec and cc criterion equal to 0.00001 > and 0.0001 respectively and I have found the magnetic moment to be lesser > with the value of 0.0002 MB. > > Here are the input files > > VS.struct > *********** > > VS-hex > > H LATTICE,NONEQUIV.ATOMS: 3 164_P-3m1 > > MODE OF CALC=RELA unit=ang > > 6.020859 6.020859 11.637259 90.000000 90.000000120.000000 > > ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 > MULT= 1 ISPLIT= 4 > V 1 NPT= 781 R0=0.00005000 RMT= 2.4200 Z: > 23.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000 > MULT= 1 ISPLIT= 4 > V 2 NPT= 781 R0=0.00005000 RMT= 2.4200 Z: > 23.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -3: X=0.33333333 Y=0.66666667 Z=0.25000000 > MULT= 2 ISPLIT= 4 > -3: X=0.66666667 Y=0.33333333 Z=0.75000000 > S 1 NPT= 781 R0=0.00010000 RMT= 2.0800 Z: > 16.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 12 NUMBER OF SYMMETRY OPERATIONS > > > VS.ineece > ************ > > -12.0 2 emin natom > 1 1 2 iatom nlorb lorb > 2 1 2 iatom nlorb lorb > EECE HYBR / EECE mode > 0.05 amount of exact exchange > > VS.indm > ********** > > -12. Emin cutoff energy > 2 number of atoms for which density matrix is > calculated > 1 1 2 index of 1st atom, number of L's, L1 > 2 1 2 dtto for 2nd atom, repeat NATOM times > 0 0 r-index, (l,s)index > > VS.inst > ********* > > V > Ar 2 > 3, 2,2.0 N > 3, 2,1.0 N > 4,-1,1.0 N > 4,-1,1.0 N > V > Ar 2 > 3, 2,1.0 N > 3, 2,2.0 N > 4,-1,1.0 N > 4,-1,1.0 N > S > Ne 3 > 3,-1,1.0 N > 3,-1,1.0 N > 3, 1,1.0 N > 3, 1,1.0 N > 3,-2,1.0 N > 3,-2,1.0 N > **** > **** END of input (instgen_lapw) > > NB: Even in ferromagnetic (spin-polarized) calculation i found a similar > value for magnertic moment. > > > Best regards > > >
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