[Pw_forum] scf calculation for Cr_2O_3
y.satono.851
y.satono.851 at ms.saitama-u.ac.jp
Fri Jul 7 07:52:45 CEST 2017
Dear QE users,
I am trying to run a scf calculation for Cr_2O_3 by LDA+U with 6.1 version of PWSCF.
Cr_2O_3 has four magnetic Cr^3+ ions in the rhombohedral unit cell.
It develops collinear spin ordering below a Neel temperature.
To fix the mangetic structure at this one below the Neel temperature,
I constrained the angles of the magnetic moments.
Input file and last few outputs of total energy and total magnetization are given below.
I have changed the value of cutoff energy, iterations and mixing beta, but total energy and total magnetization did not converged.
In particular, the magnetic moments showed some oscillation.
How can I fix the problem?
I would appreciate any suggestions.
_____Input file_____
&CONTROL
Calculation=’scf’
Verbosity=’high’
tstress=.true.
tprnfor = .true.
pseudo_dir = './',
outdir='./work/'
disk_io='low'
wf_collect=.true.
/
&SYSTEM
ibrav = 0
A = 4.95400
nat = 10
ntyp = 5
nspin = 4
constrained_magnetization = "atomic direction"
noncolin = .True.
lspinorb = .True.
lambda = 1.0
angle1(1) = 180
angle1(2) = 0
angle1(3) = 180
angle1(4) = 0
ecutwfc = 60.0,
ecutrho = 250.0
occupations = 'smearing'
smearing = 'm-p'
degauss = 0.01
lda_plus_u = .True.
lda_plus_u_kind = 1
Hubbard_U(1)=2.0
Hubbard_U(2)=2.0
Hubbard_U(3)=2.0
Hubbard_U(4)=2.0
/
&electrons
electron_maxstep = 200
mixing_beta = 0.7
conv_thr = 1.0d-8
/
CELL_PARAMETERS {alat}
0.577350269189626 0.000000000000000 0.914008881711748
-0.288675134594813 0.500000000000000 0.914008881711748
-0.288675134594813 -0.500000000000000 0.914008881711748
ATOMIC_SPECIES
Cr1 51.99610 Cr.rel-pz-spn-kjpaw_psl.0.2.3.UPF
Cr2 51.99610 Cr.rel-pz-spn-kjpaw_psl.0.2.3.UPF
Cr3 51.99610 Cr.rel-pz-spn-kjpaw_psl.0.2.3.UPF
Cr4 51.99610 Cr.rel-pz-spn-kjpaw_psl.0.2.3.UPF
O 15.99900 O.rel-pz-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
Cr1 0.147830000000000 0.147830000000000 0.147830000000000
Cr2 0.352170000000000 0.352170000000000 0.352170000000000
Cr3 0.647830000000000 0.647830000000000 0.647830000000000
Cr4 0.852170000000000 0.852170000000000 0.852170000000000
O 0.556180000000000 0.943820000000000 0.250000000000000
O 0.943820000000000 0.250000000000000 0.556180000000000
O 0.250000000000000 0.556180000000000 0.943820000000000
O 0.750000000000000 0.443820000000000 0.056180000000000
O 0.056180000000000 0.750000000000000 0.443820000000000
O 0.443820000000000 0.056180000000000 0.750000000000000
K_POINTS {automatic}
4 4 4 0 0 0
_____Output total energy and total magnetization_____
total energy = -1221.08594787 Ry total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
total energy = -1221.08594804 Ry total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
total energy = -1221.08594807 Ry total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
total energy = -1221.08640028 Ry total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
total energy = -1220.84342810 Ry total magnetization = -0.00 -0.00 0.04 Bohr mag/cell
total energy = -1221.08596525 Ry total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
total energy = -1221.08331195 Ry total magnetization = -0.00 0.00 0.00 Bohr mag/cell
total energy = -1220.81290900 Ry total magnetization = -0.00 -0.00 0.03 Bohr mag/cell
total energy = -1220.93168616 Ry total magnetization = 0.00 0.00 0.03 Bohr mag/cell
total energy = -1220.43732201 Ry total magnetization = 0.00 0.00 0.23 Bohr mag/cell
total energy = -1221.08594708 Ry total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
total energy = -1221.08594855 Ry total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
total energy = -1221.08594859 Ry total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
total energy = -1221.08644499 Ry total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
total energy = -1220.47536017 Ry total magnetization = -0.00 0.00 0.21 Bohr mag/cell
total energy = -1221.08595082 Ry total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
total energy = -1221.08629226 Ry total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
total energy = -1220.70585934 Ry total magnetization = 0.00 0.00 0.03 Bohr mag/cell
total energy = -1220.93001351 Ry total magnetization = -0.00 -0.00 0.03 Bohr mag/cell
total energy = -1220.01179620 Ry total magnetization = 0.00 -0.00 0.60 Bohr mag/cell
total energy = -1221.08594896 Ry total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
total energy = -1221.08594900 Ry total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
total energy = -1221.08594902 Ry total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
total energy = -1221.08613508 Ry total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
total energy = -1220.86939998 Ry total magnetization = 0.00 -0.00 0.04 Bohr mag/cell
total energy = -1221.08594902 Ry total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
total energy = -1221.08627560 Ry total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
total energy = -1220.47544823 Ry total magnetization = 0.00 0.00 0.08 Bohr mag/cell
total energy = -1220.92213119 Ry total magnetization = 0.00 0.00 0.03 Bohr mag/cell
total energy = -1219.57572854 Ry total magnetization = -0.00 -0.00 1.15 Bohr mag/cell
Yuuki Satono
University of Saitama
E-mail y.satono.851 at ms.saitama-u.ac.jp
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