[Pw_forum] Fwd: A basic question about occupations in QE output file
Shoaib Muhammad
mshoaibce at gmail.com
Mon Feb 12 15:48:54 CET 2018
Dear Members,
I have purely experimental chemistry background and very recently I started
working with DFT calculations using Quantum Espresso. I am able to
understand the input keywords from this link http://www.quantum-espresso.
org/wp-content/uploads/Doc/INPUT_PW.html but I cannot understand some parts
of the output file. Is there any similar link with description of output
file terms for people not very much familiar with DFT or some other
literature/book etc?
1- My specific question is that I am trying to calculate DOS and band
structure of Li2IrO3 (monoclinic with C2/m space group). I have selected
ultrasoft pseudopotentials and I am able to successfully converge the SCF
calculation for cutoff of wave function and charge. In Li2IrO3, Ir is in
+4 oxidation state with 5p6,4f14,5d5 electronic configuration (Ir metal
electronic configuration is 5p6,6s2,4f14,5d7). Occupancy in the SCF output
file at the start of first iteration for Ir is 7 and at the end of
convergence it is 8.00355. If occupancy is representing the valence
electrons in Ir4+ why it is far from expected number of 5 (from 5d5)?.
Similarly occupancy of O2- is 5.44, instead of 6. In one part of the output
file valence of Ir is mentioned as 9?
atomic species valence mass pseudopotential
Li 1.00 6.94100 Li( 1.00)
Ir 9.00 192.21700 Ir( 1.00)
O 6.00 15.99940 O ( 1.00)
Input and parts of output files are pasted at the bottom.
2- My second question is about vc-relax calculation. I have prepared
my input file based on lattice parameters and atomic position obtained from
Rietveld refinement of synchrotron radiation based diffraction pattern so I
expect my structural input values to be reasonably correct but lattice
parameters I get after vc-relax are significantly different from the
staring values. Same thing happens for other materials well known to me. Is
it due to some mistake and wrong occupancies in SCF calculations or some
mistake in the input file? I have pasted the vc-relax input and pasted part
of the output file. I read in one QE manual that lattice parameters after
vc-relax are calculate at 0K, is it fine to compare these value with
experimental values calculated at room temperature?
3- What does the word charge mean in the output file. Is it oxidation
state?
Best Regards,
Shoaib Muhammad, PhD
Department of Energy Science
Sungkyunkwan University
South Korea
Input file for SCF calculations:
&CONTROL
calculation = "scf"
/
&SYSTEM
a = 5.19698e+00
b = 8.98688e+00
c = 5.15814e+00
cosac = -3.38245e-01
degauss = 1.00000e-02
ecutrho = 4.00000e+02
ecutwfc = 4.00000e+01
hubbard_u(2) = 1.00000e-10
hubbard_u(3) = 1.00000e-10
ibrav = -12
lda_plus_u = .TRUE.
nat = 24
nspin = 2
ntyp = 3
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 2.00000e-01
starting_magnetization(3) = 0.00000e+00
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
2 1 2 0 0 0
ATOMIC_SPECIES
Li 6.94100 Li.pbe-n-van.UPF
Ir 192.21700 Ir.pbe-n-rrkjus.UPF
O 15.99940 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
Li 0.000000 4.493441 0.000000
Li 2.598492 0.000000 0.000000
Li -0.872345 0.000000 2.427059
Li 1.726147 4.493441 2.427059
Li -0.872345 6.114225 2.427059
Li -0.872345 2.872657 2.427059
Li 1.726147 1.620784 2.427059
Li 1.726147 7.366098 2.427059
Ir 0.000000 1.511863 0.000000
Ir 0.000000 7.475019 0.000000
Ir 2.598492 6.005304 0.000000
Ir 2.598492 2.981578 0.000000
O 0.894927 0.000000 1.133582
O 2.557367 0.000000 3.720536
O 3.493419 4.493441 1.133582
O -0.041125 4.493441 3.720536
O 0.863499 2.877869 1.270905
O 2.588794 2.877869 3.583213
O 2.588794 6.109013 3.583213
O 0.863499 6.109013 1.270905
O 3.461991 7.371310 1.270905
O -0.009698 7.371310 3.583213
O -0.009698 1.615572 3.583213
O 3.461991 1.615572 1.270905
Input file for vc-relax
/
&SYSTEM
a = 5.19698e+00
b = 8.98688e+00
c = 5.15814e+00
cosac = -3.38245e-01
degauss = 1.00000e-02
ecutrho = 4.00000e+02
ecutwfc = 4.00000e+01
hubbard_u(2) = 1.00000e-10
hubbard_u(3) = 1.00000e-10
ibrav = -12
lda_plus_u = .TRUE.
nat = 24
nspin = 2
ntyp = 3
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 2.00000e-01
starting_magnetization(3) = 0.00000e+00
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
Output file from SCF calculation
Program PWSCF v.6.1 starts on 12Feb2018 at 17:34: 1
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
Subspace diagonalization in iterative solution of the eigenvalue
problem:
a serial algorithm will be used
Found symmetry operation: I + ( -0.5000 0.5000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 5323 2131 629 206711 52291 8445
Title:
LIO_noU(SCF)
bravais-lattice index = -12
lattice parameter (alat) = 9.8209 a.u.
unit-cell volume = 1529.9109 (a.u.)^3
number of atoms/cell = 24
number of atomic types = 3
number of electrons = 116.00
number of Kohn-Sham states= 70
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 400.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 9.820869 celldm(2)= 1.729250 celldm(3)= 0.992526
celldm(4)= 0.000000 celldm(5)= -0.338245 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.729250 0.000000 )
a(3) = ( -0.335717 0.000000 0.934025 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 0.359431 )
b(2) = ( 0.000000 0.578285 -0.000000 )
b(3) = ( 0.000000 0.000000 1.070635 )
l(3) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Li 1.00 6.94100 Li( 1.00)
Ir 9.00 192.21700 Ir( 1.00)
O 6.00 15.99940 O ( 1.00)
Starting magnetic structure
atomic species magnetization
Li 0.000
Ir 0.200
O 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Ir 2 0.0000 0.0000 0.0000 0.0000
O 1 0.0000 0.0000 0.0000 0.0000
4 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Li tau( 1) = ( 0.0000000 0.8646254 0.0000000
)
2 Li tau( 2) = ( 0.5000004 0.0000000 0.0000000
)
3 Li tau( 3) = ( -0.1678561 0.0000000 0.4670133
)
4 Li tau( 4) = ( 0.3321442 0.8646254 0.4670133
)
5 Li tau( 5) = ( -0.1678561 1.1764958 0.4670133
)
6 Li tau( 6) = ( -0.1678561 0.5527551 0.4670133
)
7 Li tau( 7) = ( 0.3321442 0.3118704 0.4670133
)
8 Li tau( 8) = ( 0.3321442 1.4173805 0.4670133
)
9 Ir tau( 9) = ( 0.0000000 0.2909118 0.0000000
)
10 Ir tau( 10) = ( 0.0000000 1.4383390 0.0000000
)
11 Ir tau( 11) = ( 0.5000004 1.1555373 0.0000000
)
12 Ir tau( 12) = ( 0.5000004 0.5737136 0.0000000
)
13 O tau( 13) = ( 0.1722014 0.0000000 0.2181232
)
14 O tau( 14) = ( 0.4920871 0.0000000 0.7159035
)
15 O tau( 15) = ( 0.6722017 0.8646254 0.2181232
)
16 O tau( 16) = ( -0.0079132 0.8646254 0.7159035
)
17 O tau( 17) = ( 0.1661540 0.5537580 0.2445468
)
18 O tau( 18) = ( 0.4981343 0.5537580 0.6894799
)
19 O tau( 19) = ( 0.4981343 1.1754929 0.6894799
)
20 O tau( 20) = ( 0.1661540 1.1754929 0.2445468
)
21 O tau( 21) = ( 0.6661544 1.4183834 0.2445468
)
22 O tau( 22) = ( -0.0018661 1.4183834 0.6894799
)
23 O tau( 23) = ( -0.0018661 0.3108675 0.6894799
)
24 O tau( 24) = ( 0.6661544 0.3108675 0.2445468
)
number of k points= 4 gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5353176), wk = 0.2500000
k( 3) = ( -0.5000000 0.0000000 -0.1797153), wk = 0.2500000
k( 4) = ( -0.5000000 0.0000000 -0.7150328), wk = 0.2500000
Dense grid: 206711 G-vectors FFT dimensions: ( 64, 120, 64)
Smooth grid: 52291 G-vectors FFT dimensions: ( 40, 72, 40)
Estimated max dynamical RAM per process > 349.92MB
Generating pointlists ...
new r_m : 0.1519 (alat units) 1.4915 (a.u.) for type 1
new r_m : 0.1632 (alat units) 1.6026 (a.u.) for type 2
new r_m : 0.1519 (alat units) 1.4915 (a.u.) for type 3
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 115.96203, renormalised to 116.00000
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 2) = 0.00000000
alpha( 2) = 0.00000000
U( 3) = 0.00000000
alpha( 3) = 0.00000000
atom 9 Tr[ns(na)] (up, down, total) = 5.00000 2.00000 7.00000
spin 1
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
spin 2
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
atomic mag. moment = 3.000000
.
.
.
.
.
atom 11 Tr[ns(na)] (up, down, total) = 5.00000 2.00000 7.00000
spin 1
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
spin 2
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
atomic mag. moment = 3.000000
atomic mag. moment = 0.000000
N of occupied +U levels = 76.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 116 randomized atomic wfcs
total cpu time spent up to now is 28.2 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.8
--- enter write_ns ---
LDA+U parameters:
U( 2) = 0.00000000
alpha( 2) = 0.00000000
U( 3) = 0.00000000
alpha( 3) = 0.00000000
atom 9 Tr[ns(na)] (up, down, total) = 3.91244 3.07752 6.98996
spin 1
eigenvalues:
0.453 0.482 0.991 0.993 0.994
eigenvectors:
0.000 0.000 0.285 0.715 0.000
0.707 0.000 0.211 0.081 0.000
0.000 0.654 0.000 0.000 0.346
0.293 0.000 0.504 0.203 0.000
0.000 0.346 0.000 0.000 0.654
occupations:
0.992 -0.002 -0.000 -0.002 0.000
-0.002 0.610 -0.000 -0.245 0.000
-0.000 -0.000 0.659 0.000 0.243
-0.002 -0.245 0.000 0.834 -0.000
0.000 0.000 0.243 -0.000 0.817
spin 2
eigenvalues:
0.411 0.446 0.703 0.738 0.779
eigenvectors:
0.000 0.000 0.784 0.216 0.000
0.634 0.000 0.081 0.285 0.000
0.000 0.622 0.000 0.000 0.378
0.366 0.000 0.135 0.499 0.000
0.000 0.378 0.000 0.000 0.622
occupations:
0.711 -0.008 -0.000 0.013 0.000
-0.008 0.528 -0.000 -0.154 0.000
-0.000 -0.000 0.572 0.000 0.161
0.013 -0.154 0.000 0.614 -0.000
0.000 0.000 0.161 -0.000 0.653
atomic mag. moment = 0.834913
.
.
.
.
.
atom 13 Tr[ns(na)] (up, down, total) = 2.88778 2.89103 5.77881
spin 1
eigenvalues:
0.942 0.952 0.994
eigenvectors:
0.000 0.569 0.431
0.000 0.431 0.569
1.000 0.000 0.000
occupations:
0.970 0.021 -0.000
0.021 0.976 -0.000
-0.000 -0.000 0.942
spin 2
eigenvalues:
0.948 0.961 0.982
eigenvectors:
0.000 0.627 0.373
0.000 0.373 0.627
1.000 0.000 0.000
occupations:
0.969 0.010 -0.000
0.010 0.974 -0.000
-0.000 -0.000 0.948
atomic mag. moment = -0.003247
.
.
.
.
.
atomic mag. moment = -0.003080
N of occupied +U levels = 97.402845
--- exit write_ns ---
total cpu time spent up to now is 38.5 secs
iteration # 12 ecut= 40.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.09E-08, avg # of iterations = 1.5
Magnetic moment per site:
atom: 1 charge: 0.1131 magn: 0.0013 constr: 0.0000
atom: 2 charge: 0.1131 magn: 0.0013 constr: 0.0000
atom: 3 charge: 0.0965 magn: 0.0001 constr: 0.0000
atom: 4 charge: 0.0965 magn: 0.0001 constr: 0.0000
atom: 5 charge: 0.1433 magn: 0.0018 constr: 0.0000
atom: 6 charge: 0.1433 magn: 0.0018 constr: 0.0000
atom: 7 charge: 0.1433 magn: 0.0018 constr: 0.0000
atom: 8 charge: 0.1433 magn: 0.0018 constr: 0.0000
atom: 9 charge: 4.4636 magn: 0.4811 constr: 0.0000
atom: 10 charge: 4.4636 magn: 0.4811 constr: 0.0000
atom: 11 charge: 4.4637 magn: 0.4811 constr: 0.0000
atom: 12 charge: 4.4637 magn: 0.4811 constr: 0.0000
atom: 13 charge: 5.2309 magn: 0.0813 constr: 0.0000
atom: 14 charge: 5.2309 magn: 0.0813 constr: 0.0000
atom: 15 charge: 5.2310 magn: 0.0812 constr: 0.0000
atom: 16 charge: 5.2310 magn: 0.0812 constr: 0.0000
atom: 17 charge: 5.2429 magn: 0.0814 constr: 0.0000
atom: 18 charge: 5.2429 magn: 0.0814 constr: 0.0000
atom: 19 charge: 5.2429 magn: 0.0814 constr: 0.0000
atom: 20 charge: 5.2429 magn: 0.0814 constr: 0.0000
atom: 21 charge: 5.2429 magn: 0.0814 constr: 0.0000
atom: 22 charge: 5.2429 magn: 0.0814 constr: 0.0000
atom: 23 charge: 5.2429 magn: 0.0814 constr: 0.0000
atom: 24 charge: 5.2429 magn: 0.0814 constr: 0.0000
total cpu time spent up to now is 152.1 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 2) = 0.00000000
alpha( 2) = 0.00000000
U( 3) = 0.00000000
alpha( 3) = 0.00000000
atom 9 Tr[ns(na)] (up, down, total) = 4.24385 3.75954 8.00339
spin 1
eigenvalues:
0.637 0.643 0.983 0.990 0.990
eigenvectors:
0.000 0.000 0.922 0.078 0.000
0.723 0.000 0.018 0.259 0.000
0.000 0.665 0.000 0.000 0.335
0.277 0.000 0.060 0.663 0.000
0.000 0.335 0.000 0.000 0.665
occupations:
0.984 -0.005 -0.000 -0.001 0.000
-0.005 0.734 -0.000 -0.158 0.000
-0.000 -0.000 0.760 0.000 0.164
-0.001 -0.158 0.000 0.892 -0.000
0.000 0.000 0.164 -0.000 0.874
spin 2
eigenvalues:
0.618 0.630 0.783 0.857 0.872
eigenvectors:
0.000 0.000 0.920 0.000 0.079
0.642 0.000 0.026 0.000 0.332
0.000 0.609 0.000 0.391 0.000
0.358 0.000 0.053 0.000 0.588
0.000 0.391 0.000 0.609 0.000
occupations:
0.790 0.016 -0.000 -0.018 0.000
0.016 0.706 -0.000 -0.118 0.000
-0.000 -0.000 0.719 0.000 0.111
-0.018 -0.118 0.000 0.776 -0.000
0.000 0.000 0.111 -0.000 0.768
atomic mag. moment = 0.484312
atom 13 Tr[ns(na)] (up, down, total) = 2.75595 2.68112 5.43707
spin 1
eigenvalues:
0.883 0.897 0.976
eigenvectors:
0.000 0.571 0.429
0.000 0.429 0.571
1.000 0.000 0.000
occupations:
0.931 0.039 -0.000
0.039 0.942 -0.000
-0.000 -0.000 0.883
spin 2
eigenvalues:
0.881 0.888 0.912
eigenvectors:
0.000 1.000 0.000
0.000 0.000 1.000
1.000 0.000 0.000
occupations:
0.888 0.000 -0.000
0.000 0.912 -0.000
-0.000 -0.000 0.881
atomic mag. moment = 0.074838
atomic mag. moment = 0.071508
N of occupied +U levels = 97.296853
--- exit write_ns ---
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 6521 PWs) bands (ev):
-11.1226 -10.7091 -10.1242 -9.9992 -9.9586 -9.9559 -9.9371 -9.8461
-9.8230 -9.7845 -9.7638 -9.6800 1.1188 1.1328 1.5951 1.6183
1.8198 1.9840 2.0598 2.1069 2.1719 2.4019 2.4202 2.5099
2.5433 2.5571 2.7952 3.1527 3.2541 3.4210 3.4326 3.5805
3.6485 3.7178 3.7762 3.9766 4.6988 4.9405 4.9703 5.3149
5.3202 5.3366 5.3754 5.4564 5.9397 6.0752 6.0943 6.1445
6.3664 6.8305 6.9831 6.9862 7.0467 7.3521 7.4031 7.6434
7.7142 7.7157 7.7708 7.8243 9.8217 10.1196 10.3802 10.5671
10.8573 10.8916 10.8949 11.1944 11.8672 14.0647
k = 0.0000 0.0000-0.5353 ( 6530 PWs) bands (ev):
-10.8067 -10.3717 -10.2736 -10.2038 -10.1958 -10.0915 -9.9993 -9.9031
-9.8931 -9.7840 -9.6508 -9.6262 1.2799 1.4884 1.6617 1.8702
1.8916 1.9357 1.9801 2.0259 2.0719 2.0765 2.4797 2.5930
2.6702 2.8283 2.9125 3.0646 3.2445 3.2988 3.5131 3.6015
3.6100 3.7690 3.7824 4.0200 4.3945 4.8527 4.8661 4.9636
5.3596 5.3877 5.6377 5.6583 5.6998 5.7267 5.8957 5.9627
6.3536 6.9616 6.9707 7.1015 7.1525 7.2698 7.4115 7.4774
7.6296 7.6872 7.8221 7.9390 10.0632 10.1163 10.1396 10.2549
10.3387 10.6853 10.7091 10.7392 12.9970 14.8933
k =-0.5000 0.0000-0.1797 ( 6538 PWs) bands (ev):
-10.6080 -10.6079 -10.3223 -10.3223 -10.1420 -10.1419 -9.8721 -9.8720
-9.8523 -9.8522 -9.5995 -9.5995 1.6350 1.6350 1.7072 1.7072
1.7242 1.7242 1.7257 1.7257 2.2068 2.2069 2.2782 2.2783
2.5464 2.5464 3.2040 3.2041 3.3044 3.3044 3.8945 3.8945
3.9037 3.9038 4.3960 4.3960 4.5098 4.5098 5.1504 5.1504
5.1559 5.1560 5.2889 5.2890 5.4352 5.4352 5.6562 5.6562
6.5464 6.5464 7.0928 7.0929 7.3779 7.3780 7.4427 7.4429
7.9044 7.9044 7.9362 7.9363 10.1156 10.1157 10.2364 10.2366
10.4208 10.4210 10.7102 10.7104 13.7107 13.7108
k =-0.5000 0.0000-0.7150 ( 6556 PWs) bands (ev):
-10.5062 -10.5062 -10.1484 -10.1483 -10.1376 -10.1375 -10.0282 -10.0281
-9.8192 -9.8191 -9.7767 -9.7765 1.4577 1.4577 1.5220 1.5220
1.9538 1.9538 2.0111 2.0112 2.1965 2.1965 2.2321 2.2321
2.7933 2.7934 3.0157 3.0157 3.1866 3.1867 3.6291 3.6291
3.8384 3.8385 4.7465 4.7466 4.7926 4.7926 4.9037 4.9038
5.0113 5.0114 5.4406 5.4406 5.5185 5.5185 5.5232 5.5232
6.6292 6.6293 6.8955 6.8956 7.3236 7.3237 7.3823 7.3824
7.7670 7.7670 8.0097 8.0098 9.8946 9.8948 10.3699 10.3701
10.8911 10.8913 11.0489 11.0491 14.1355 14.1356
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 6521 PWs) bands (ev):
-10.9901 -10.5745 -9.9860 -9.8563 -9.8166 -9.8141 -9.7941 -9.7048
-9.6828 -9.6445 -9.6246 -9.5376 1.3050 1.3392 1.7286 1.8060
1.9906 2.1443 2.2717 2.2961 2.3318 2.5641 2.5829 2.6501
2.6544 2.8073 2.9575 3.2873 3.4754 3.6421 3.6584 3.7970
3.8374 3.9383 3.9908 4.1150 4.8764 5.1151 5.1198 5.4129
5.4852 5.5843 5.6189 5.7056 6.0949 6.1826 6.2969 6.3122
6.7896 7.2178 7.3917 7.4368 7.5345 7.8319 7.8457 8.0914
8.1002 8.2422 8.2643 8.3236 10.0474 10.3521 10.6108 10.8021
11.0844 11.1118 11.1169 11.4133 12.0192 14.2281
k = 0.0000 0.0000-0.5353 ( 6530 PWs) bands (ev):
-10.6715 -10.2344 -10.1382 -10.0616 -10.0589 -9.9506 -9.8567 -9.7635
-9.7516 -9.6424 -9.5106 -9.4836 1.4306 1.6684 1.7979 2.0191
2.0463 2.0677 2.1587 2.2198 2.2760 2.3670 2.7092 2.7976
2.8392 2.9891 3.0845 3.2779 3.4262 3.4978 3.7138 3.7827
3.7850 3.8697 4.0815 4.2785 4.4679 4.9775 5.0576 5.1114
5.5135 5.5577 5.8758 5.8765 5.9259 5.9607 6.0456 6.0725
6.7476 7.3744 7.5134 7.5299 7.5752 7.6358 7.7810 7.9385
8.1018 8.1514 8.3140 8.4634 10.2877 10.3622 10.3628 10.4866
10.5677 10.9068 10.9406 10.9517 13.1477 15.0718
k =-0.5000 0.0000-0.1797 ( 6538 PWs) bands (ev):
-10.4722 -10.4721 -10.1845 -10.1844 -10.0003 -10.0003 -9.7323 -9.7323
-9.7110 -9.7110 -9.4580 -9.4580 1.8426 1.8427 1.8575 1.8575
1.9031 1.9031 1.9132 1.9132 2.4281 2.4282 2.4372 2.4372
2.7350 2.7351 3.3549 3.3549 3.4633 3.4633 4.0800 4.0801
4.0928 4.0928 4.5693 4.5693 4.6978 4.6978 5.3394 5.3394
5.3664 5.3665 5.4715 5.4715 5.6333 5.6333 5.8704 5.8704
6.9321 6.9321 7.5059 7.5060 7.7938 7.7939 7.8296 7.8296
8.4248 8.4248 8.4426 8.4426 10.3555 10.3556 10.4606 10.4607
10.6510 10.6511 10.9267 10.9268 13.8580 13.8581
k =-0.5000 0.0000-0.7150 ( 6556 PWs) bands (ev):
-10.3691 -10.3691 -10.0105 -10.0104 -9.9965 -9.9964 -9.8870 -9.8869
-9.6799 -9.6798 -9.6359 -9.6357 1.6676 1.6677 1.6829 1.6829
2.1314 2.1314 2.1613 2.1614 2.3404 2.3404 2.3855 2.3855
3.0345 3.0345 3.2151 3.2151 3.4069 3.4070 3.8163 3.8163
3.9860 3.9861 4.9164 4.9164 5.0444 5.0445 5.0619 5.0619
5.2133 5.2133 5.5967 5.5968 5.7140 5.7140 5.7630 5.7630
6.9944 6.9944 7.2957 7.2958 7.7023 7.7024 7.8212 7.8213
8.2857 8.2857 8.4958 8.4958 10.1383 10.1384 10.5978 10.5980
11.1167 11.1169 11.2649 11.2650 14.2813 14.2815
the Fermi energy is 8.0868 ev
! total energy = -631.78618814 Ry
Harris-Foulkes estimate = -631.78618753 Ry
estimated scf accuracy < 0.00000080 Ry
The total energy is the sum of the following terms:
one-electron contribution = -116.41901388 Ry
hartree contribution = 145.80081195 Ry
xc contribution = -210.70523474 Ry
ewald contribution = -450.45723358 Ry
Hubbard energy = 0.00000000 Ry
smearing contrib. (-TS) = -0.00551789 Ry
total magnetization = 3.67 Bohr mag/cell
absolute magnetization = 3.76 Bohr mag/cell
convergence has been achieved in 12 iterations
Writing output data file espresso.save
PWSCF : 4m19.25s CPU 2m32.53s WALL
This run was terminated on: 17:36:34 12Feb2018
=-----------------------------------------------------------
-------------------=
JOB DONE.
=-----------------------------------------------------------
-------------------=
Part of the output file from vc-relax
Program PWSCF v.6.1 starts on 12Feb2018 at 17:56:38
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Found symmetry operation: I + ( -0.5000 0.5000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 5323 2131 629 206711 52291 8445
Title:
LIO_noU(Optimize)
bravais-lattice index = -12
lattice parameter (alat) = 9.8209 a.u.
unit-cell volume = 1529.9109 (a.u.)^3
number of atoms/cell = 24
number of atomic types = 3
number of electrons = 116.00
number of Kohn-Sham states= 70
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 400.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
nstep = 100
celldm(1)= 9.820869 celldm(2)= 1.729250 celldm(3)= 0.992526
celldm(4)= 0.000000 celldm(5)= -0.338245 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.729250 0.000000 )
a(3) = ( -0.335717 0.000000 0.934025 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 0.359431 )
b(2) = ( 0.000000 0.578285 -0.000000 )
b(3) = ( 0.000000 0.000000 1.070635 )
atomic species valence mass pseudopotential
Li 1.00 6.94100 Li( 1.00)
Ir 9.00 192.21700 Ir( 1.00)
O 6.00 15.99940 O ( 1.00)
Starting magnetic structure
atomic species magnetization
Li 0.000
Ir 0.200
O 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Ir 2 0.0000 0.0000 0.0000 0.0000
O 1 0.0000 0.0000 0.0000 0.0000
4 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Li tau( 1) = ( 0.0000000 0.8646254 0.0000000
)
2 Li tau( 2) = ( 0.5000004 0.0000000 0.0000000
)
3 Li tau( 3) = ( -0.1678561 0.0000000 0.4670133
)
4 Li tau( 4) = ( 0.3321442 0.8646254 0.4670133
)
5 Li tau( 5) = ( -0.1678561 1.1764958 0.4670133
)
6 Li tau( 6) = ( -0.1678561 0.5527551 0.4670133
)
7 Li tau( 7) = ( 0.3321442 0.3118704 0.4670133
)
8 Li tau( 8) = ( 0.3321442 1.4173805 0.4670133
)
9 Ir tau( 9) = ( 0.0000000 0.2909118 0.0000000
)
10 Ir tau( 10) = ( 0.0000000 1.4383390 0.0000000
)
11 Ir tau( 11) = ( 0.5000004 1.1555373 0.0000000
)
12 Ir tau( 12) = ( 0.5000004 0.5737136 0.0000000
)
13 O tau( 13) = ( 0.1722014 0.0000000 0.2181232
)
14 O tau( 14) = ( 0.4920871 0.0000000 0.7159035
)
15 O tau( 15) = ( 0.6722017 0.8646254 0.2181232
)
16 O tau( 16) = ( -0.0079132 0.8646254 0.7159035
)
17 O tau( 17) = ( 0.1661540 0.5537580 0.2445468
)
18 O tau( 18) = ( 0.4981343 0.5537580 0.6894799
)
19 O tau( 19) = ( 0.4981343 1.1754929 0.6894799
)
20 O tau( 20) = ( 0.1661540 1.1754929 0.2445468
)
21 O tau( 21) = ( 0.6661544 1.4183834 0.2445468
)
22 O tau( 22) = ( -0.0018661 1.4183834 0.6894799
)
23 O tau( 23) = ( -0.0018661 0.3108675 0.6894799
)
24 O tau( 24) = ( 0.6661544 0.3108675 0.2445468
)
number of k points= 4 gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5353176), wk = 0.2500000
k( 3) = ( -0.5000000 0.0000000 -0.1797153), wk = 0.2500000
k( 4) = ( -0.5000000 0.0000000 -0.7150328), wk = 0.2500000
Dense grid: 206711 G-vectors FFT dimensions: ( 64, 120, 64)
Smooth grid: 52291 G-vectors FFT dimensions: ( 40, 72, 40)
Estimated max dynamical RAM per process > 349.92MB
Generating pointlists ...
new r_m : 0.1519 (alat units) 1.4915 (a.u.) for type 1
new r_m : 0.1632 (alat units) 1.6026 (a.u.) for type 2
new r_m : 0.1519 (alat units) 1.4915 (a.u.) for type 3
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 115.96203, renormalised to 116.00000
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 2) = 0.00000000
alpha( 2) = 0.00000000
U( 3) = 0.00000000
alpha( 3) = 0.00000000
atom 9 Tr[ns(na)] (up, down, total) = 5.00000 2.00000 7.00000
spin 1
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
spin 2
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
atomic mag. moment = 3.000000
.
.
.
.
.
atom 13 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.000000
iteration # 11 ecut= 40.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.98E-11, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 0.0997 magn: 0.0033 constr: 0.0000
atom: 2 charge: 0.0996 magn: 0.0032 constr: 0.0000
atom: 3 charge: 0.0857 magn: 0.0008 constr: 0.0000
atom: 4 charge: 0.0858 magn: 0.0008 constr: 0.0000
atom: 5 charge: 0.0943 magn: 0.0014 constr: 0.0000
atom: 6 charge: 0.0943 magn: 0.0014 constr: 0.0000
atom: 7 charge: 0.0943 magn: 0.0014 constr: 0.0000
atom: 8 charge: 0.0943 magn: 0.0014 constr: 0.0000
atom: 9 charge: 4.9295 magn: 0.5100 constr: 0.0000
atom: 10 charge: 4.9295 magn: 0.5100 constr: 0.0000
atom: 11 charge: 4.9295 magn: 0.5100 constr: 0.0000
atom: 12 charge: 4.9295 magn: 0.5100 constr: 0.0000
atom: 13 charge: 5.3475 magn: 0.0861 constr: 0.0000
atom: 14 charge: 5.3475 magn: 0.0861 constr: 0.0000
atom: 15 charge: 5.3474 magn: 0.0861 constr: 0.0000
atom: 16 charge: 5.3474 magn: 0.0861 constr: 0.0000
atom: 17 charge: 5.1226 magn: 0.1020 constr: 0.0000
atom: 18 charge: 5.1226 magn: 0.1020 constr: 0.0000
atom: 19 charge: 5.1226 magn: 0.1020 constr: 0.0000
atom: 20 charge: 5.1226 magn: 0.1020 constr: 0.0000
atom: 21 charge: 5.1228 magn: 0.1019 constr: 0.0000
atom: 22 charge: 5.1228 magn: 0.1019 constr: 0.0000
atom: 23 charge: 5.1228 magn: 0.1019 constr: 0.0000
atom: 24 charge: 5.1228 magn: 0.1019 constr: 0.0000
total cpu time spent up to now is 8292.7 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 2) = 0.00000000
alpha( 2) = 0.00000000
U( 3) = 0.00000000
alpha( 3) = 0.00000000
atom 9 Tr[ns(na)] (up, down, total) = 4.22608 3.73191 7.95799
spin 1
eigenvalues:
0.624 0.630 0.989 0.990 0.993
eigenvectors:
0.000 0.000 0.000 0.993 0.007
0.673 0.000 0.000 0.002 0.325
0.000 0.629 0.371 0.000 0.000
0.327 0.000 0.000 0.005 0.668
0.000 0.371 0.629 0.000 0.000
occupations:
0.990 0.002 -0.000 0.001 0.000
0.002 0.745 -0.000 -0.173 0.000
-0.000 -0.000 0.763 0.000 0.173
0.001 -0.173 0.000 0.872 -0.000
0.000 0.000 0.173 -0.000 0.856
spin 2
eigenvalues:
0.610 0.616 0.755 0.871 0.879
eigenvectors:
0.002 0.000 0.005 0.000 0.993
0.613 0.000 0.387 0.000 0.000
0.000 0.667 0.000 0.333 0.000
0.385 0.000 0.608 0.000 0.007
0.000 0.333 0.000 0.667 0.000
occupations:
0.878 -0.005 -0.000 -0.015 0.000
-0.005 0.666 -0.000 -0.071 0.000
-0.000 -0.000 0.701 0.000 0.120
-0.015 -0.071 0.000 0.700 -0.000
0.000 0.000 0.120 -0.000 0.787
atomic mag. moment = 0.494172
atom 13 Tr[ns(na)] (up, down, total) = 2.76577 2.68987 5.45564
spin 1
eigenvalues:
0.885 0.903 0.978
eigenvectors:
0.000 0.814 0.186
0.000 0.186 0.814
1.000 0.000 0.000
occupations:
0.917 0.029 -0.000
0.029 0.964 -0.000
-0.000 -0.000 0.885
spin 2
eigenvalues:
0.883 0.888 0.919
eigenvectors:
0.000 0.167 0.833
0.000 0.833 0.167
1.000 0.000 0.000
occupations:
0.914 0.012 -0.000
0.012 0.893 -0.000
-0.000 -0.000 0.883
atomic mag. moment = 0.075893
atomic mag. moment = 0.093488
N of occupied +U levels = 97.241114
--- exit write_ns ---
------ SPIN UP ------------
the Fermi energy is 6.3779 ev
! total energy = -632.03611412 Ry
Harris-Foulkes estimate = -632.03611412 Ry
estimated scf accuracy < 0.00000001 Ry
The total energy is the sum of the following terms:
one-electron contribution = -226.05267392 Ry
hartree contribution = 192.89971639 Ry
xc contribution = -209.85963090 Ry
ewald contribution = -389.01658319 Ry
Hubbard energy = 0.00000000 Ry
smearing contrib. (-TS) = -0.00694249 Ry
total magnetization = 3.91 Bohr mag/cell
absolute magnetization = 3.98 Bohr mag/cell
convergence has been achieved in 11 iterations
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