Topsakal, Wentzcovich - Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE = La–Lu)

I'm using their PAW dataset, with GGA-PBE for Yb, while I'm using JTH-GGA-PBE PAW dataset for N. I've set nsppol to 2. For spinat I'm not sure what to use but I've tried various options like:

0.0 0.0 4.0

0.0 0.0 -4.0

and so on. I have done convergence studies and the lattice parameter matches that in the paper.

Here is the problem. The magnetic moment in the main calculation turns out to be much smaller than their published value: 8e-5 (mine) vs 0.14 (published). (The units used are either Bohr-magneton-per-cell, uB-per-cell or just Bohr-magneton (uB), but I haven't been able to tell which. The paper uses uB-per-cell in the caption of one figure, but then simply uses Bohr-magneton uB in the table in the supplement. By uB, I mean mu-sub-B).

As a result, the spin-up and spin-down DoS plots look identical. Whereas the paper shows the up and down plots to be different enough to be noticeable.

The input file is as follows. Kindly let me know what I'm doing wrong (I had not problem going through the spin tutorial but when I run my own system, I'm unable to get a reasonable value of magnetic moment).

- Code: Select all
`kptopt 1`

nshiftk 4

shiftk

0.5 0.5 0.5

0.5 0.0 0.0

0.0 0.5 0.0

0.0 0.0 0.5

ngkpt 6 6 6

toldfe 1.0e-9

occopt 3

tsmear 0.01

#nsym 0

#chkprim 0

pawovlp -1

prteig 0

prtden 1

prtcif 0

usexcnhat -1

#chksymbreak 0

paral_kgb 0

# Structural parameters

ntypat 2

znucl 70 7

natom 2

acell 6.4463871158E+00 6.4463871158E+00 6.4463871158E+00

rprim 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01

7.0710678119E-01 0.0000000000E+00 7.0710678119E-01

7.0710678119E-01 7.0710678119E-01 0.0000000000E+00

typat 1 2

xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00

2.4121400262E+00 2.4121400262E+00 2.4121400262E+00

nband 40

nsppol 2

spinat

0.0 0.0 4.0

0.0 0.0 -4.0

#Definition of the planewave basis set

ecut 20.0 # Maximal kinetic energy cut-off, in Hartree

pawecutdg 40

#Definition of the SCF procedure

nstep 100 # Maximal number of SCF cycles

ixc -101130