NiO LSDA+U: Difference between revisions
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== Calculation == | == Calculation == | ||
*The sample outpue for the on site occupancies in the {{TAG|OUTCAR}} file should look like the following: | |||
atom = 1 type = 1 1 = 2 | |||
onsite density matrix | |||
... | |||
... | |||
occupancies and eigenvectors | |||
o = 0.1696 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0006 -0.9999 -0.0007 -0.0104 | |||
o = 0.1696 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0104 0.0011 0.9999 | |||
o = 0.9770 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.7787 -0.1766 0.0015 -0.6020 0.0005 | |||
o = 0.9770 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.2456 -0.7972 0.0005 0.5516 -0.0015 | |||
o = 0.9770 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.5774 0.5774 0.0000 0.5774 0.0000 | |||
o = 0.9803 v = -0.0193 0.7166 0.0001 -0.6972 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 | |||
o = 0.9803 v = 0.8163 -0.3914 -0.0039 -0.4249 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 | |||
o = 0.9803 v = 0.5774 0.5774 0.0000 0.5774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | |||
o = 1.0248 v = -0.0032 0.0016 -1.0000 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | |||
o = 1.0248 v = 0.0000 0.0027 0.0000 -0.0027 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 | |||
== Download == | == Download == | ||
Revision as of 10:03, 13 June 2017
Overview > fcc Ni (revisited) > NiO > NiO LSDA+U > Spin-orbit coupling in a Ni monolayer > Spin-orbit coupling in a Fe monolayer >constraining local magnetic moments > List of tutorials
Task
Calculation of antiferromagnetic NiO in the LSDA+U (Dudarev's approach).
Input
POSCAR
AFM NiO 4.17 1.0 0.5 0.5 0.5 1.0 0.5 0.5 0.5 1.0 2 2 Cartesian 0.0 0.0 0.0 1.0 1.0 1.0 0.5 0.5 0.5 1.5 1.5 1.5
INCAR
SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 EDIFF = 1E-3 ISMEAR = -5 AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 LORBIT = 11 LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 8.00 0.00 LDAUJ = 0.95 0.00 LDAUPRINT = 2 LMAXMIX = 4 ! Important: mix paw occupancies up to L=4
- Switching on LSDA+U using Dudarev's approach (LDAUTYPE=2).
- LDAUL selects the l quantum number for which on site interaction is added (-1 = no on site interaction).
- The U and J parameters have to be specified.
- Print occupation matrices in the OUTCAR file (LDAUPRINT=2.
- L, U, and J must be specified for all atomic types!
KPOINTS
k-points 0 gamma 4 4 4 0 0 0
Calculation
- The sample outpue for the on site occupancies in the OUTCAR file should look like the following:
atom = 1 type = 1 1 = 2 onsite density matrix ... ... occupancies and eigenvectors o = 0.1696 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0006 -0.9999 -0.0007 -0.0104 o = 0.1696 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0104 0.0011 0.9999 o = 0.9770 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.7787 -0.1766 0.0015 -0.6020 0.0005 o = 0.9770 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.2456 -0.7972 0.0005 0.5516 -0.0015 o = 0.9770 v = 0.0000 0.0000 0.0000 0.0000 0.0000 0.5774 0.5774 0.0000 0.5774 0.0000 o = 0.9803 v = -0.0193 0.7166 0.0001 -0.6972 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.9803 v = 0.8163 -0.3914 -0.0039 -0.4249 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 o = 0.9803 v = 0.5774 0.5774 0.0000 0.5774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 1.0248 v = -0.0032 0.0016 -1.0000 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 o = 1.0248 v = 0.0000 0.0027 0.0000 -0.0027 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
Download
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