Winter School Computational Magnetism

VASP Tutorial

C. Franchini, B. Kim, M. Marsman, M. Reticcioli

University of Vienna

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Outline

Login
VASP
Exercises

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Login on PC

1 Each PC is associated with a number from 01 to 29, let’s label it: ##

2 login on your PC
username: training
password: Vicom_2017

3 Open a terminal window on your PC:

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Login

1 From the terminal login to VSC:

ssh -X vsc3.vsc.ac.at password: Vicom_2017

2 Go to your working directory

cd ##/vasp mind ##=your PC number [01-29]
Type ls. Find 4 directories (one for each exercise) and a readme file:
01_Nifcc 02_MnO 03_Fefcc 04_CoO readme.txt
You can open readme.txt with any editor: nano, vi, emacs
3 To run the examples it is necessary login to a compute node.
i Allocate one compute node:
salloc -J pc##
ii Find which node has been allocated
node
iii Login to allocated node:
ssh -X ’output of node’ (i.e. ssh -X n41-005)
iv cd ##/vasp
v Ready to run the examples!
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VASP: input files

VASP requires the following input files:

INCAR: central input file, it determines ’what to do and how to do it’

(many parameters: refer to VASP manual).

KPOINTS: contains the k-point coordinates and weights or the mesh

size for creating the k-point grid.

POSCAR: contains the lattice geometry and the ionic positions.

POTCAR: contains the atomic pseudopotential.

⇒ All inputs files are already available in your directories

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VASP: output files

The main output files:

OUTCAR: central output file.

vasprun.xml: output data

Can be open with the graphical interface P4Vasp
p4v vasprun.xml
(vasprun.xml can be renamed: p4v newname.xml)

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VASP inputs; Example 01 (01Nifcc)

POSCAR
fcc Ni –> Title
3.524 –> Lattice constant
0.5 0.5 0.0 –> Bravais Matrix (in this case FCC)
0.0 0.5 0.5
0.5 0.0 0.5
Ni –>Atom Type
1 –> Number of atoms
cartesian –> Type of coordinates: cartesian or direct
0 0 0 –> atom positions (x, y, z)

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VASP inputs; Example 01 (01Nifcc)

Refer to online VASP manual for detailed description of flags

INCAR
System = fcc Ni
ISTART = 0 –> start from scratch
ISMEAR = -5 –> integration method in reciprocal space
ISPIN = 2 –> spin-polatized calculation, 2 spins
MAGMOM = 1.0 –> Initial magnetic moment

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VASP inputs; Example 01 (01Nifcc)

KPOINTS
K-Points –> Title
0 –> Number of k-points (0 = automatic generation)
Monkhorst Pack –> Type of grid
11 11 11 –> subdivisions along reciprocal lattice vectors
0 0 0 –> Optional shift

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VASP inputs; Example 01 (01Nifcc)

POTCAR
PAW_PBE Ni 06Sep2000
10.00000000000000000
parameters from PSCTR are:
VRHFIN =Ni:
LEXCH = PE
...

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Exercises

1 fcc Ni
1 Simple FM element: Volume, DOS & Bands
2 Energy as a function of the size of the magnetic moment.

2 MnO
1 AFM ordering: moment and gap using DFT, DFT+U & HSE
2 Nearest-neighbour exchange parameter J1

3 Spin spirals in fcc Fe

4 Magnetic Anisotropy Energy (MAE) in strained CoO

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Exercises: howto RUN

All exercises can be run with available shell scripts:

1 fcc Ni
1 Simple FM element: Volume, DOS & Bands
00_volume.sh 01_dos.sh 02_bands.sh
2 Energy as a function of the size of the magnetic moment.
magmom.sh

2 MnO
1 AFM ordering: moment and gap using DFT, DFT+U & HSE
dos.sh
2 Nearest-neighbour exchange parameter J1
j.sh

3 Spin spirals in fcc Fe

spirals.sh
4 Magnetic Anisotropy Energy (MAE) in strained CoO
mae.sh
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Exercises: howto VISUALIZE

All results can be visualized using:

1 p4v
VASP graphical interface: see www.p4vasp.at

2 xmgrace or gnuplot

3 open OUTCAR file with some editors

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Exercise 01: 01_Nifcc/01/

1 ./00_volume.sh

2 xmgrace volume.dat

3 Output

minimum at a ∼ 3.542

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Exercise 01: 01_Nifcc/01/

1 ./01_dos.sh

2 p4v (click DOS+bands)

3 Output

minimum at a ∼ 3.542

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Exercise 01: 01_Nifcc/01/

Value of spin moment written in OUTCAR

magnetization (x)

# of ion s p d tot
----------------------------------------
1 -0.007 -0.027 0.635 0.600

total charge

# of ion s p d tot
----------------------------------------
1 0.495 0.490 8.326 9.311

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Exercise 01: 01_Nifcc/01/

1 ./02_bands.sh

2 p4v (click DOS+bands –> Show-Bands)

3 Output

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Exercise 01: 01_Nifcc/02/

Goal: Total energy vs. magnetic moment

How: Constrained magnetic moment calculations
Flags in INCAR:

LNONCOLLINEAR = .TRUE.
SAXIS = 0 0 1
RWIGS = 1.0
I_CONSTRAINED_M=2 (constrain direction & size)
M_CONSTR = 0 0 size (x, y, z components of magmom)
LAMBDA = 20

the script will compute the energy for different value of ’size’

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Exercise 01: 01_Nifcc/02/

1 ./magmom.sh

2 xmgrace mag_energy.dat

3 Output

in agreement with PRL 77 334 (1996)

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Exercise 02: 02_MnO/01_AFMII

Goal: DOS for AFM-II ordered MnO at different level of theory

MnO: ’cubic’ rock-salt structure with spins AFM aligned along 111
How (1): AFM ordering, 4 atoms unit cell (p4v POSCAR –> show)
ISPIN = 2
MAGMOM = 5.0 -5.0 0 0

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Exercise 02: 02_MnO/01_AFMII

How (2): PBE, PBE+U and HSE (Hybrid functionals)

DFT+U
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 -1
LDAUU = 7.00 0.00
LDAUJ = 1.00 0.00
LDAUPRINT = 2

HSE
LHFCALC = .TRUE.
ALGO = All ; TIME = 0.4
HFSCREEN = 0.2
PRECFOCK = Fast
NKRED = 2
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Exercise 02: 02_MnO/01_AFMII

1 ./dos.sh
2 p4v vasprun_pbe.xml
p4v vasprun_pbe+u.xml
p4v vasprun_hse.xml
3 Output

Experimental gap ≈ 4 eV
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Exercise 02: 02_MnO/01_AFMII

Goal: Compute J1 by total energy differences (per f.u.)

How: J1 = 1/8(EAF I − EF M ), check INCAR and POSCAR file!

./j.sh output: 9.39 meV, in agreement with PRB 84 115114 2011

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Exercise 03: 03_Fefcc

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Exercise 03: 03_Fefcc

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Exercise 03: 03_Fefcc

How: LSPIRALS & QSPIRALS in INCAR

LNONCOLLINEAR = .TRUE.
MAGMOM = 3.0 0.0 0.0

LSPIRAL = .TRUE.
QSPIRAL = 0.5 0.00 0.5 = 2pi/a(0,0,1)
LZEROZ = .TRUE.

./spirals.sh
xmgrace energies_GX.dat

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Exercise 04: 04_CoO

Goal: MAE in strained CoO-AFII, PRL 95 187205 (2005)

How: Constrain direction only of magnetic moment

LNONCOLLINEAR = .TRUE.
SAXIS = 0 0 1
# x1 y1 z1 x2 y2 z2 x3 y3 z3 x4 y4 z4
#MAGMOM = 0 0 3 0 0 -3 0 0 0 0 0 0 # 0
#MAGMOM = 3 0 0 3 0 0 0 0 0 0 0 0 #90

I_CONSTRAINED_M=1
RWIGS = 1.302 0.900
#M_CONSTR = 0 0 3 0 0 -3 0 0 0 0 0 0 # 0
#M_CONSTR = 3 0 0 3 0 0 0 0 0 0 0 0 #90

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Exercise 04: 04_CoO

1 ./mae.sh

2 xmgrace MAE.dat

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Exercise 04: 04_CoO

Large orbital moment (LORBMOM = .TRUE.)

In OUTCAR (90 deg):

orbital moment (x)

# of ion p d tot
----------------------------------------
1 -0.000 0.173 0.173
2 0.000 -0.173 -0.173
3 0.000 0.000 0.000
4 0.000 0.000 0.000
----------------------------------------
0.000 0.000 0.000

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Exercise 04: 04_CoO

Spin moment, in OUTCAR (90 deg):

magnetization (x)

# of ion s p d tot
----------------------------------------
1 0.006 -0.005 2.285 2.286
2 -0.006 0.005 -2.284 -2.285
3 -0.000 0.000 0.000 0.000
4 -0.000 0.000 0.000 0.000
------------------------------------------------
tot 0.000 0.000 0.002 0.002

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