[QE-users] relaxation under the external saw-like electrical potential
Dear all,
I am interested in the paper: https://doi.org/10.1103/PhysRevB.97.054416
I would like to follow its results. At the first step, I need to relax the
crystal structure under the external saw-like electrical potential by QE
package. According to the paper, the bond angles of Cr-I-Cr in the top and
bottom plane of the relaxed structure, referred by theta1 and theta2 have a
difference about 2 degrees at 1 eV/nm. But my DFT calculations show that
the electric field does not change the structure geometry!
Here you can find my input file? If I have forgotten something, please let
me know.
Best regards,
Sahar Izadi
Postdoc researcher at IPM
calculation='vc-relax',
outdir='./',
prefix='relE',
pseudo_dir='./',
tefield = .true.,
dipfield = .true.,
wf_collect=.true.,
tprnfor=.true.,
tstress=.true.,
etot_conv_thr=1d-6,
forc_conv_thr=1d-4,
/
ibrav=4,
celldm(1)=13.3180905273d0, celldm(3)=5.675666855383d0
nat=8,
ntyp=2,
ecutwfc=80,
occupations='smearing',
smearing='mv',
degauss=0.01d0,
nspin = 2
starting_magnetization(1)=1,
edir= 3
eamp= 0.006 ! corresponding to 3.09 eV/nm
emaxpos=0.95d0,
eopreg=0.05d0,
/
conv_thr=1d-10,
electron_maxstep=500,
mixing_beta=0.7d0,
/
ion_dynamics='bfgs',
upscale=220,
/
cell_dynamics='bfgs',
press=0.0d0,
press_conv_thr=0.05d0,
/
ATOMIC_SPECIES
Cr 51.996100d0 Cr.pbe-n-nc.UPF
I 126.904000d0 I.pbe-n-nc.UPF
ATOMIC_POSITIONS {crystal}
Cr 0.7437072547d0 0.191480d0 0.496536d0
Cr 0.4103708485d0 0.518526d0 0.496885d0
I 0.0770490950d0 0.4748440602d0 0.4603865190d0
I 0.0770444830d0 0.1918398526d0 0.5396142354d0
I 0.4355397493d0 0.1918537239d0 0.4603871637d0
I 0.4355307864d0 0.8333206653d0 0.5396123221d0
I 0.7185253232d0 0.4748317887d0 0.5396124224d0
I 0.7185332444d0 0.808520d0 0.4603857646d0
K_POINTS {automatic}
8 8 1 0 0 0
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[QE-users] starting magnetizaton & lspinorb
Dear all,
I am trying to do 'SCF' calculations for CrI3 by PAW-PBE pseudopotentials.
(I used full-relativistic pseudopotential from QE site). I need to consider
SOC effect in my calculations. When I use starting_magnetization for Cr
atoms, the SCF is not converged after 400 iterations!! I will copy my input
file and the last lines of my output at the end. Is there any suggestion to
overcome this?
Please noticed that this calculation was converged after 12 iterations
without starting magnetization. However, I know that Cr is a magnetic atom
and I should do the calculations with starting magnetization.
Best regards,
Sahar
Postdoc
IPM
!
*My input:*
*!!!*
calculation='scf',
outdir='./',
prefix='CrI3SOC',
pseudo_dir='../',
/
ibrav=4,
celldm(1)=13.2422747152d0, celldm(3)=3.5676010452d0,
nat=8,
ntyp=3,
ecutwfc=50,
ecutrho=500,
occupations='smearing',
smearing='mv',
degauss=0.01d0,
lspinorb=.true.
noncolin=.true.
starting_magnetization(1)=0.3,
starting_magnetization(2)=0.3,
angle1(1)=0,
angle1(2)=0,
/
conv_thr=1d-06,
electron_maxstep=400,
mixing_beta=0.3d0,
/
ATOMIC_SPECIES
Cr1 51.996100d0 Cr.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
Cr2 51.996100d0 Cr.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
I 126.904000d0 I.rel-pbe-n-kjpaw_psl.0.2.2.UPF
ATOMIC_POSITIONS {crystal}
Cr1 0.7443381782d0 0.2568556861d0 0.502867d0
Cr2 0.4101686019d0 0.5897708980d0 0.502867d0
I 0.0769393899d0 0.5644218819d0 0.4372216127d0
I 0.0769393899d0 0.2818907021d0 0.5627783787d0
I 0.4358136183d0 0.2821277022d0 0.4370458976d0
I 0.4358136183d0 0.9230591101d0 0.5629541024d0
I 0.7179617978d0 0.5641268817d0 0.5627224713d0
I 0.7179617978d0 0.9232081102d0 0.4372775287d0
K_POINTS {automatic}
4 4 1 0 0 0
!
*the last lines of my output*
!
total cpu time spent up to now is43505.0 secs
total energy = -2784.23985010 Ry
Harris-Foulkes estimate = -2784.14428568 Ry
estimated scf accuracy< 45.17285183 Ry
total magnetization =-0.44 0.19-1.95 Bohr mag/cell
absolute magnetization=56.91 Bohr mag/cell
End of self-consistent calculation
convergence NOT achieved after 400 iterations: stopping
!
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