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Program PWSCF v.7.2 starts on 19Oct2023 at 4:10:28
Git branch: oscdft_unify_calbec_reboot
Last git commit: f0d5c9d0f559bcfc1f89133dacc61ed06192ba3c-dirty
Last git commit date: Wed Oct 18 12:50:11 2023 +0200
Last git commit subject: Update stres_hub with the new calbec
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 8 processor cores
Number of MPI processes: 8
Threads/MPI process: 1
MPI processes distributed on 1 nodes
5219 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
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) = 4
File ./anatase.md deleted, as requested
File ./anatase.bfgs deleted, as requested
gamma-point specific algorithms are used
Message from routine setup:
Dynamics, you should have no symmetries
R & G space division: proc/nbgrp/npool/nimage = 8
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 120 59 14 7188 2529 306
Max 122 62 16 7206 2554 320
Sum 973 489 121 57589 20319 2519
Using Slab Decomposition
bravais-lattice index = 6
lattice parameter (alat) = 7.1432 a.u.
unit-cell volume = 916.9818 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 3
number of electrons = 97.00
number of Kohn-Sham states= 59
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.2000
number of iterations used = 8 plain mixing
energy convergence thresh.= 1.0E-04
force convergence thresh. = 1.0E-03
Exchange-correlation= SLA PW PBE PBE
( 1 4 3 4 0 0 0)
nstep = 50
celldm(1)= 7.143165 celldm(2)= 0.000000 celldm(3)= 2.515873
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 2.515873 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 0.397476 )
PseudoPot. # 1 for Ti read from file:
/home/calvin/projects/q-e/test-suite/..//pseudo/Ti.pbe-sp-van_ak.UPF
MD5 check sum: 86c7352f6111e58f0e15d2572cfb5481
Pseudo is Ultrasoft, Zval = 12.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 851 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 2 for Ti read from file:
/home/calvin/projects/q-e/test-suite/..//pseudo/Ti.pbe-sp-van_ak.UPF
MD5 check sum: 86c7352f6111e58f0e15d2572cfb5481
Pseudo is Ultrasoft, Zval = 12.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 851 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
1.000 1.000
PseudoPot. # 3 for O read from file:
/home/calvin/projects/q-e/test-suite/..//pseudo/O.pbe-van_ak.UPF
MD5 check sum: 78c19812648e8988a0fe644b0f25305e
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
atomic species valence mass pseudopotential
Ti 12.00 47.86700 Ti( 1.00)
Ti1 12.00 47.86700 Ti( 1.00)
O 6.00 15.99900 O ( 1.00)
Starting magnetic structure
atomic species magnetization
Ti 0.000
Ti1 0.100
O 0.000
8 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Ti tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ti1 tau( 2) = ( 0.5000000 0.5000000 1.2579365 )
3 Ti tau( 3) = ( 0.0000000 0.5000000 0.6289683 )
4 Ti tau( 4) = ( 0.5000000 0.0000000 1.8869048 )
5 O tau( 5) = ( 0.0000000 0.0000000 0.5233016 )
6 O tau( 6) = ( 0.5000000 0.5000000 1.7812381 )
7 O tau( 7) = ( 0.0000000 0.5000000 1.1522698 )
8 O tau( 8) = ( 0.5000000 0.0000000 2.4102063 )
9 O tau( 9) = ( 0.5000000 0.0000000 1.3636032 )
10 O tau( 10) = ( 0.0000000 0.5000000 0.1056667 )
11 O tau( 11) = ( 0.5000000 0.5000000 0.7346349 )
12 O tau( 12) = ( 0.0000000 0.0000000 1.9925714 )
number of k points= 1 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 28795 G-vectors FFT dimensions: ( 36, 36, 90)
Smooth grid: 10160 G-vectors FFT dimensions: ( 25, 25, 64)
Estimated max dynamical RAM per process > 20.47 MB
Estimated total dynamical RAM > 163.76 MB
OSCDFT: iteration type 0: micro-iteration of OS-CDFT multipliers inside iteration of rho
OSCDFT DEBUG: k-point npool: 1; distribution: 2
OSCDFT DEBUG: ===UPF pseudopotentials===
OSCDFT DEBUG: nt: 1; psd: Ti
OSCDFT DEBUG: |- 1: 3S (n = 3; l = 0)
OSCDFT DEBUG: |- 2: 3P (n = 3; l = 1)
OSCDFT DEBUG: |- 3: 4S (n = 4; l = 0)
OSCDFT DEBUG: |- 4: 3D (n = 3; l = 2)
OSCDFT DEBUG: nt: 2; psd: Ti
OSCDFT DEBUG: |- 1: 3S (n = 3; l = 0)
OSCDFT DEBUG: |- 2: 3P (n = 3; l = 1)
OSCDFT DEBUG: |- 3: 4S (n = 4; l = 0)
OSCDFT DEBUG: |- 4: 3D (n = 3; l = 2)
OSCDFT DEBUG: nt: 3; psd: O
OSCDFT DEBUG: |- 1: 2S (n = 2; l = 0)
OSCDFT DEBUG: |- 2: 2P (n = 2; l = 1)
OSCDFT DEBUG: ==========================
OSCDFT: Orbital Information
OSCDFT: ioscdft: 1 spin: UP
OSCDFT: |- 1: atom # 2; orbital 3d(z2,xz,yz,x2-y2,xy)
OSCDFT: ioscdft: 2 spin: DW
OSCDFT: |- 2: atom # 2; orbital 3d(z2,xz,yz,x2-y2,xy)
OSCDFT DEBUG: iorb2isocdft: 1 2
OSCDFT DEBUG: nconstr: 1
OSCDFT DEBUG: iconstr2ioscdft: 1
OSCDFT DEBUG: ioscdft2iconstr: 1 0
OSCDFT DEBUG: ns_dim: 5 5
OSCDFT DEBUG: max_ns_dim: 5
OSCDFT DEBUG: occupation index: 5 0
OSCDFT DEBUG: isym: 1; atom_sym: 2 2
OSCDFT DEBUG: isym: 2; atom_sym: 2 2
OSCDFT DEBUG: isym: 3; atom_sym: 2 2
OSCDFT DEBUG: isym: 4; atom_sym: 2 2
OSCDFT DEBUG: isym: 5; atom_sym: 2 2
OSCDFT DEBUG: isym: 6; atom_sym: 2 2
OSCDFT DEBUG: isym: 7; atom_sym: 2 2
OSCDFT DEBUG: isym: 8; atom_sym: 2 2
OSCDFT DEBUG: constr%norb: 1
OSCDFT DEBUG: constr%icorb2iorb: 1
OSCDFT DEBUG: constr%iorb2icorb: 1 0
OSCDFT DEBUG: constr%icorb_start: 1
OSCDFT DEBUG: constr%icorb_end: 1
OSCDFT DEBUG: ns_dim (:, 1): 5
OSCDFT DEBUG: ins2iorb(:, 1): 1 1 1 1 1
OSCDFT DEBUG: ins2ioff(:, 1): 1 2 3 4 5
OSCDFT DEBUG: ns_dim (:, 2): 5
OSCDFT DEBUG: ins2iorb(:, 2): 2 2 2 2 2
OSCDFT DEBUG: ins2ioff(:, 2): 1 2 3 4 5
OSCDFT DEBUG: constr: ins2iorb(:, 1): 1 1 1 1 1
OSCDFT DEBUG: constr: ins2ioff(:, 1): 1 2 3 4 5
OSCDFT DEBUG: NELUP: 4.9000000E+01; NELDW: 4.8000000E+01; NBND: 59
OSCDFT DEBUG: max_cg_iter: 100
Generating pointlists ...
new r_m : 0.2108 (alat units) 1.5058 (a.u.) for type 1
new r_m : 0.2108 (alat units) 1.5058 (a.u.) for type 2
new r_m : 0.2108 (alat units) 1.5058 (a.u.) for type 3
Initial potential from superposition of free atoms
starting charge 91.9998, renormalised to 97.0000
Starting wfcs are 72 randomized atomic wfcs
OSCDFT DEBUG: OSCDFT_INIT_WFCO
OSCDFT DEBUG: wfcO: 5 atomic wfcs; desc: S*atwfc to apply constraint
OSCDFT DEBUG: |-offset: 0
OSCDFT DEBUG: |-source: 15
OSCDFT DEBUG: wfcS: 5 atomic wfcs; desc: S*atwfc to calc ns
OSCDFT DEBUG: |-offset( 1): 0 0
OSCDFT DEBUG: |-offset( 2): 0 0
OSCDFT DEBUG: |-offset( 3): 0 0
OSCDFT DEBUG: |-offset( 4): 0 0
OSCDFT DEBUG: |-offset( 5): 0 0
OSCDFT DEBUG: |-offset( 6): 0 0
OSCDFT DEBUG: |-offset( 7): 0 0
OSCDFT DEBUG: |-offset( 8): 0 0
OSCDFT DEBUG: |-source( 1): 15 15
OSCDFT DEBUG: |-source( 2): 15 15
OSCDFT DEBUG: |-source( 3): 15 15
OSCDFT DEBUG: |-source( 4): 15 15
OSCDFT DEBUG: |-source( 5): 15 15
OSCDFT DEBUG: |-source( 6): 15 15
OSCDFT DEBUG: |-source( 7): 15 15
OSCDFT DEBUG: |-source( 8): 15 15
OSCDFT DEBUG: wfcF: 5 atomic wfcs; desc: atwfc to calc forces
OSCDFT DEBUG: |-offset( 1): 0
OSCDFT DEBUG: |-offset( 2): 0
OSCDFT DEBUG: |-offset( 3): 0
OSCDFT DEBUG: |-offset( 4): 0
OSCDFT DEBUG: |-offset( 5): 0
OSCDFT DEBUG: |-offset( 6): 0
OSCDFT DEBUG: |-offset( 7): 0
OSCDFT DEBUG: |-offset( 8): 0
OSCDFT DEBUG: |-source( 1): 15
OSCDFT DEBUG: |-source( 2): 15
OSCDFT DEBUG: |-source( 3): 15
OSCDFT DEBUG: |-source( 4): 15
OSCDFT DEBUG: |-source( 5): 15
OSCDFT DEBUG: |-source( 6): 15
OSCDFT DEBUG: |-source( 7): 15
OSCDFT DEBUG: |-source( 8): 15
total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 97.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.20
OSCDFT: warm up loop # 1; constraints are NOT applied
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 0.7 secs
total energy = -722.46697068 Ry
estimated scf accuracy < 3.32351522 Ry
total magnetization = 0.78 Bohr mag/cell
absolute magnetization = 0.91 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.20
OSCDFT: warm up loop # 2; constraints are NOT applied
Davidson diagonalization with overlap
ethr = 3.43E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -722.47110670 Ry
estimated scf accuracy < 0.99027659 Ry
total magnetization = 0.14 Bohr mag/cell
absolute magnetization = 0.36 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta= 0.20
OSCDFT: warm up loop # 3; constraints are NOT applied
Davidson diagonalization with overlap
ethr = 1.02E-03, avg # of iterations = 5.5
total cpu time spent up to now is 1.4 secs
total energy = -722.68146663 Ry
estimated scf accuracy < 1.04180879 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.23 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.20
OSCDFT: warm up loop # 4; constraints are NOT applied
Davidson diagonalization with overlap
ethr = 1.02E-03, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs
total energy = -722.70974200 Ry
estimated scf accuracy < 0.31343891 Ry
total magnetization = 0.49 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.20
OSCDFT: warm up loop # 5; constraints are NOT applied
Davidson diagonalization with overlap
ethr = 3.23E-04, avg # of iterations = 1.5
total cpu time spent up to now is 2.0 secs
total energy = -722.67644973 Ry
estimated scf accuracy < 0.12471819 Ry
total magnetization = 0.66 Bohr mag/cell
absolute magnetization = 0.86 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 6; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 2.0 secs
Davidson diagonalization with overlap
ethr = 1.29E-04, avg # of iterations = 7.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.2863
OSCDFT: eigenvalue
OSCDFT: 0.0082 0.2851 0.2851 0.3227 0.3853
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6619 0.7496 -0.0000 -0.0000
OSCDFT: -0.0000 0.7496 -0.6619 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3853 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2851 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2851 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3227 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0082
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.2018
OSCDFT: eigenvalue
OSCDFT: 0.0003 0.2605 0.2605 0.3109 0.3696
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6649 -0.7470 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7470 0.6649 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3696 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2605 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2605 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3109 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0003
OSCDFT: gradient
OSCDFT: -5.9054694E-01
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: 0.0000000E+00
OSCDFT: updated multipliers
OSCDFT: -2.9527347E-01
OSCDFT: convergence test of 5.9054694E-01 vs. inner convergence threshold of 5.0000000E-01
OSCDFT: inner convergence test: FAILED
OSCDFT: oscdft loop # 2
total cpu time spent up to now is 2.1 secs
Davidson diagonalization with overlap
ethr = 1.29E-04, avg # of iterations = 6.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.4733
OSCDFT: eigenvalue
OSCDFT: 0.0082 0.2851 0.2851 0.3200 0.5749
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6109 0.7917 0.0000 0.0000
OSCDFT: -0.0000 0.7917 -0.6109 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.5749 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2851 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2851 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3200 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0082
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1995
OSCDFT: eigenvalue
OSCDFT: 0.0003 0.2606 0.2606 0.3089 0.3691
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6329 -0.7742 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7742 0.6329 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3691 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2606 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2606 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3089 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0003
OSCDFT: gradient
OSCDFT: -4.0091008E-01
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -2.9527347E-01
OSCDFT: updated multipliers
OSCDFT: -4.9572851E-01
OSCDFT: convergence test of 4.0091008E-01 vs. inner convergence threshold of 5.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, decreasing multiplier conv_thr
total cpu time spent up to now is 2.4 secs
total energy = -722.36620110 Ry
estimated scf accuracy < 0.77530244 Ry
total magnetization = 0.38 Bohr mag/cell
absolute magnetization = 0.85 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 7; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 2.4 secs
Davidson diagonalization with overlap
ethr = 1.29E-04, avg # of iterations = 3.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7111
OSCDFT: eigenvalue
OSCDFT: 0.1276 0.2830 0.2830 0.3184 0.6991
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6523 -0.7579 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7579 0.6523 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.6991 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2830 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2830 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3184 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.1276
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.2019
OSCDFT: eigenvalue
OSCDFT: 0.0070 0.2595 0.2595 0.3080 0.3679
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6445 -0.7646 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7646 0.6445 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3679 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2595 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2595 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3080 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0070
OSCDFT: gradient
OSCDFT: -2.7669866E-01
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -4.9572851E-01
OSCDFT: updated multipliers
OSCDFT: -6.3407784E-01
OSCDFT: convergence test of 2.7669866E-01 vs. inner convergence threshold of 4.5000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, decreasing multiplier conv_thr
total cpu time spent up to now is 2.7 secs
total energy = -722.36574414 Ry
estimated scf accuracy < 0.14507782 Ry
total magnetization = 0.74 Bohr mag/cell
absolute magnetization = 1.40 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 8; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 2.7 secs
Davidson diagonalization with overlap
ethr = 1.29E-04, avg # of iterations = 3.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8435
OSCDFT: eigenvalue
OSCDFT: 0.1839 0.2804 0.2804 0.3178 0.7810
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6019 -0.7986 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7986 0.6019 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.7810 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2804 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2804 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3178 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.1839
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1945
OSCDFT: eigenvalue
OSCDFT: 0.0053 0.2581 0.2581 0.3070 0.3660
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.7044 -0.7098 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7098 0.7044 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3660 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2581 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2581 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3070 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0053
OSCDFT: gradient
OSCDFT: -1.9476653E-01
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -6.3407784E-01
OSCDFT: updated multipliers
OSCDFT: -7.3146110E-01
OSCDFT: convergence test of 1.9476653E-01 vs. inner convergence threshold of 4.0500000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, decreasing multiplier conv_thr
total cpu time spent up to now is 3.0 secs
total energy = -722.37572822 Ry
estimated scf accuracy < 0.08228340 Ry
total magnetization = 0.93 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 9; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 3.0 secs
Davidson diagonalization with overlap
ethr = 8.48E-05, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8979
OSCDFT: eigenvalue
OSCDFT: 0.0354 0.2802 0.2802 0.3171 0.9850
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.5756 -0.8178 0.0000 0.0000
OSCDFT: -0.0000 -0.8178 0.5756 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9850 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2802 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2802 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3171 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0354
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1893
OSCDFT: eigenvalue
OSCDFT: 0.0014 0.2578 0.2578 0.3066 0.3656
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6293 -0.7771 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7771 0.6293 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3656 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2578 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2578 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3066 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0014
OSCDFT: gradient
OSCDFT: 9.2407138E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -7.3146110E-01
OSCDFT: updated multipliers
OSCDFT: -7.2684075E-01
OSCDFT: convergence test of 9.2407138E-03 vs. inner convergence threshold of 3.6450000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, decreasing multiplier conv_thr
total cpu time spent up to now is 3.3 secs
total energy = -722.46676930 Ry
estimated scf accuracy < 0.25138076 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.16 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 10; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 3.3 secs
Davidson diagonalization with overlap
ethr = 8.48E-05, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8852
OSCDFT: eigenvalue
OSCDFT: 0.0442 0.2785 0.2785 0.3164 0.9676
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6647 -0.7471 0.0000 0.0000
OSCDFT: -0.0000 -0.7471 0.6647 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9676 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2785 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2785 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3164 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0442
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1813
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2563 0.2563 0.3058 0.3629
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6205 -0.7842 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7842 0.6205 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3629 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2563 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2563 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3058 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -8.2031419E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -7.2684075E-01
OSCDFT: updated multipliers
OSCDFT: -7.3094232E-01
OSCDFT: convergence test of 8.2031419E-03 vs. inner convergence threshold of 3.2805000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, decreasing multiplier conv_thr
total cpu time spent up to now is 3.6 secs
total energy = -722.44537423 Ry
estimated scf accuracy < 0.21301573 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.21 Bohr mag/cell
iteration # 11 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 11; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 3.6 secs
Davidson diagonalization with overlap
ethr = 8.48E-05, avg # of iterations = 2.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7474
OSCDFT: eigenvalue
OSCDFT: 0.0242 0.2662 0.2662 0.3148 0.8760
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6510 -0.7590 0.0000 0.0000
OSCDFT: -0.0000 -0.7590 0.6510 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.8760 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2662 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2662 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3148 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0242
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1471
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2464 0.2464 0.3025 0.3519
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6846 0.7289 -0.0000 -0.0000
OSCDFT: -0.0000 0.7289 -0.6846 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3519 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2464 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2464 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3025 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -9.9789944E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -7.3094232E-01
OSCDFT: updated multipliers
OSCDFT: -7.8083729E-01
OSCDFT: convergence test of 9.9789944E-02 vs. inner convergence threshold of 2.9524500E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, decreasing multiplier conv_thr
total cpu time spent up to now is 3.9 secs
total energy = -722.39934716 Ry
estimated scf accuracy < 0.07790573 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.74 Bohr mag/cell
iteration # 12 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 12; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 3.9 secs
Davidson diagonalization with overlap
ethr = 8.03E-05, avg # of iterations = 5.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7308
OSCDFT: eigenvalue
OSCDFT: 0.0532 0.2544 0.2544 0.3106 0.8582
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6841 -0.7293 0.0000 0.0000
OSCDFT: -0.0000 -0.7293 0.6841 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.8582 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2544 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2544 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3106 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0532
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1027
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2374 0.2374 0.2973 0.3307
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6573 0.7537 -0.0000 -0.0000
OSCDFT: -0.0000 0.7537 -0.6573 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3307 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2374 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2374 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2973 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.1764515E-01
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -7.8083729E-01
OSCDFT: updated multipliers
OSCDFT: -8.3965986E-01
OSCDFT: convergence test of 1.1764515E-01 vs. inner convergence threshold of 2.6572050E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, decreasing multiplier conv_thr
total cpu time spent up to now is 4.3 secs
total energy = -722.39930947 Ry
estimated scf accuracy < 0.10606123 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.63 Bohr mag/cell
iteration # 13 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 13; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 4.3 secs
Davidson diagonalization with overlap
ethr = 8.03E-05, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7967
OSCDFT: eigenvalue
OSCDFT: 0.0329 0.2561 0.2561 0.3106 0.9409
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6554 -0.7553 0.0000 0.0000
OSCDFT: -0.0000 -0.7553 0.6554 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9409 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2561 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2561 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3106 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0329
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1087
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2400 0.2400 0.2973 0.3314
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6953 0.7187 -0.0000 -0.0000
OSCDFT: -0.0000 0.7187 -0.6953 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3314 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2400 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2400 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2973 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -3.4866093E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -8.3965986E-01
OSCDFT: updated multipliers
OSCDFT: -8.5709291E-01
OSCDFT: convergence test of 3.4866093E-02 vs. inner convergence threshold of 2.3914845E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, decreasing multiplier conv_thr
total cpu time spent up to now is 4.6 secs
total energy = -722.44021933 Ry
estimated scf accuracy < 0.21329909 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.36 Bohr mag/cell
iteration # 14 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 14; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 4.6 secs
Davidson diagonalization with overlap
ethr = 8.03E-05, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8398
OSCDFT: eigenvalue
OSCDFT: 0.0230 0.2602 0.2602 0.3110 0.9854
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6572 -0.7537 0.0000 0.0000
OSCDFT: -0.0000 -0.7537 0.6572 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9854 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2602 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2602 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3110 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0230
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1188
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2428 0.2428 0.2974 0.3358
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6553 0.7554 -0.0000 -0.0000
OSCDFT: -0.0000 0.7554 -0.6553 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3358 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2428 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2428 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2974 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 9.6427529E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -8.5709291E-01
OSCDFT: updated multipliers
OSCDFT: -8.5227153E-01
OSCDFT: convergence test of 9.6427529E-03 vs. inner convergence threshold of 2.1523361E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, decreasing multiplier conv_thr
total cpu time spent up to now is 4.9 secs
total energy = -722.46385849 Ry
estimated scf accuracy < 0.26923986 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.24 Bohr mag/cell
iteration # 15 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 15; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 4.9 secs
Davidson diagonalization with overlap
ethr = 8.03E-05, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8509
OSCDFT: eigenvalue
OSCDFT: 0.0103 0.2608 0.2608 0.3117 1.0073
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7112 0.7030 0.0000 0.0000
OSCDFT: -0.0000 0.7030 -0.7112 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 1.0073 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2608 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2608 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3117 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0103
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1217
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2438 0.2438 0.2978 0.3362
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6529 0.7575 -0.0000 -0.0000
OSCDFT: -0.0000 0.7575 -0.6529 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3362 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2438 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2438 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2978 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 3.1523168E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -8.5227153E-01
OSCDFT: updated multipliers
OSCDFT: -8.3650995E-01
OSCDFT: convergence test of 3.1523168E-02 vs. inner convergence threshold of 1.9371024E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, decreasing multiplier conv_thr
total cpu time spent up to now is 5.2 secs
total energy = -722.47761210 Ry
estimated scf accuracy < 0.24255776 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.32 Bohr mag/cell
iteration # 16 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 16; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 5.2 secs
Davidson diagonalization with overlap
ethr = 8.03E-05, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8593
OSCDFT: eigenvalue
OSCDFT: 0.0247 0.2647 0.2647 0.3135 0.9916
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.7528 -0.6583 0.0000 0.0000
OSCDFT: -0.0000 -0.6583 0.7528 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9916 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2647 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2647 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3135 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0247
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1341
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2479 0.2479 0.2989 0.3393
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6575 0.7534 -0.0000 -0.0000
OSCDFT: -0.0000 0.7534 -0.6575 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3393 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2479 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2479 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2989 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.5841773E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -8.3650995E-01
OSCDFT: updated multipliers
OSCDFT: -8.2858906E-01
OSCDFT: convergence test of 1.5841773E-02 vs. inner convergence threshold of 1.7433922E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, decreasing multiplier conv_thr
total cpu time spent up to now is 5.5 secs
total energy = -722.46769520 Ry
estimated scf accuracy < 0.24629305 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.33 Bohr mag/cell
iteration # 17 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 17; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 5.5 secs
Davidson diagonalization with overlap
ethr = 8.03E-05, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8582
OSCDFT: eigenvalue
OSCDFT: 0.0256 0.2652 0.2652 0.3134 0.9888
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6466 -0.7628 0.0000 0.0000
OSCDFT: -0.0000 -0.7628 0.6466 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9888 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2652 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2652 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3134 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0256
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1327
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2476 0.2476 0.2987 0.3388
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.5928 0.8054 -0.0000 -0.0000
OSCDFT: -0.0000 0.8054 -0.5928 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3388 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2476 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2476 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2987 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.2965747E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -8.2858906E-01
OSCDFT: updated multipliers
OSCDFT: -8.2210619E-01
OSCDFT: convergence test of 1.2965747E-02 vs. inner convergence threshold of 1.5690530E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, decreasing multiplier conv_thr
total cpu time spent up to now is 5.8 secs
total energy = -722.46081485 Ry
estimated scf accuracy < 0.23592218 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.36 Bohr mag/cell
iteration # 18 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 18; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 5.8 secs
Davidson diagonalization with overlap
ethr = 8.03E-05, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8519
OSCDFT: eigenvalue
OSCDFT: 0.0222 0.2646 0.2646 0.3135 0.9870
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.5746 -0.8184 0.0000 0.0000
OSCDFT: -0.0000 -0.8184 0.5746 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9870 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2646 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2646 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3135 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0222
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1263
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2461 0.2461 0.2983 0.3358
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6655 0.7464 -0.0000 -0.0000
OSCDFT: -0.0000 0.7464 -0.6655 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3358 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2461 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2461 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2983 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.1188675E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -8.2210619E-01
OSCDFT: updated multipliers
OSCDFT: -8.1651185E-01
OSCDFT: convergence test of 1.1188675E-02 vs. inner convergence threshold of 1.4121477E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, decreasing multiplier conv_thr
total cpu time spent up to now is 6.1 secs
total energy = -722.45868455 Ry
estimated scf accuracy < 0.17956545 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.48 Bohr mag/cell
iteration # 19 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 19; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 6.1 secs
Davidson diagonalization with overlap
ethr = 8.03E-05, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8436
OSCDFT: eigenvalue
OSCDFT: 0.0263 0.2644 0.2644 0.3142 0.9743
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.5742 -0.8187 0.0000 0.0000
OSCDFT: -0.0000 -0.8187 0.5742 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9743 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2644 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2644 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3142 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0263
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1246
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2459 0.2459 0.2984 0.3344
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6617 0.7498 -0.0000 -0.0000
OSCDFT: -0.0000 0.7498 -0.6617 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3344 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2459 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2459 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2984 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.4753236E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -8.1651185E-01
OSCDFT: updated multipliers
OSCDFT: -8.1724951E-01
OSCDFT: convergence test of 1.4753236E-03 vs. inner convergence threshold of 1.2709329E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, decreasing multiplier conv_thr
total cpu time spent up to now is 6.4 secs
total energy = -722.44812236 Ry
estimated scf accuracy < 0.12953016 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 20 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 20; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 6.4 secs
Davidson diagonalization with overlap
ethr = 8.03E-05, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7905
OSCDFT: eigenvalue
OSCDFT: 0.0360 0.2626 0.2626 0.3144 0.9149
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.7103 -0.7039 0.0000 0.0000
OSCDFT: -0.0000 -0.7039 0.7103 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9149 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2626 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2626 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3144 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0360
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1170
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2434 0.2434 0.2983 0.3319
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6705 0.7420 -0.0000 -0.0000
OSCDFT: -0.0000 0.7420 -0.6705 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3319 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2434 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2434 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2983 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -6.0880260E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -8.1724951E-01
OSCDFT: updated multipliers
OSCDFT: -8.4768964E-01
OSCDFT: convergence test of 6.0880260E-02 vs. inner convergence threshold of 1.1438396E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, decreasing multiplier conv_thr
total cpu time spent up to now is 6.7 secs
total energy = -722.41669610 Ry
estimated scf accuracy < 0.04242694 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.80 Bohr mag/cell
iteration # 21 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 21; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 6.7 secs
Davidson diagonalization with overlap
ethr = 4.37E-05, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7811
OSCDFT: eigenvalue
OSCDFT: 0.0230 0.2587 0.2587 0.3150 0.9258
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.7145 -0.6996 0.0000 0.0000
OSCDFT: -0.0000 -0.6996 0.7145 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9258 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2587 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2587 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3150 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0230
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1039
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2392 0.2392 0.2984 0.3270
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.7091 0.7051 -0.0000 -0.0000
OSCDFT: -0.0000 0.7051 -0.7091 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3270 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2392 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2392 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2984 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -5.0047148E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -8.4768964E-01
OSCDFT: updated multipliers
OSCDFT: -8.7271322E-01
OSCDFT: convergence test of 5.0047148E-02 vs. inner convergence threshold of 1.0294557E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, decreasing multiplier conv_thr
total cpu time spent up to now is 7.0 secs
total energy = -722.42089228 Ry
estimated scf accuracy < 0.00700665 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.96 Bohr mag/cell
iteration # 22 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 22; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 7.0 secs
Davidson diagonalization with overlap
ethr = 7.22E-06, avg # of iterations = 7.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7527
OSCDFT: eigenvalue
OSCDFT: 0.0209 0.2539 0.2539 0.3150 0.9091
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6087 -0.7934 0.0000 0.0000
OSCDFT: -0.0000 -0.7934 0.6087 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9091 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2539 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2539 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3150 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0209
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0956
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2360 0.2360 0.2983 0.3251
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6375 -0.7704 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7704 0.6375 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3251 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2360 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2360 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2983 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -6.6697580E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -8.7271322E-01
OSCDFT: updated multipliers
OSCDFT: -9.0606201E-01
OSCDFT: convergence test of 6.6697580E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 6.6697580E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 7.4 secs
total energy = -722.41072872 Ry
estimated scf accuracy < 0.00791259 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.93 Bohr mag/cell
iteration # 23 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 23; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 7.4 secs
Davidson diagonalization with overlap
ethr = 7.22E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7646
OSCDFT: eigenvalue
OSCDFT: 0.0227 0.2533 0.2533 0.3151 0.9203
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6897 -0.7241 0.0000 0.0000
OSCDFT: -0.0000 -0.7241 0.6897 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9203 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2533 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2533 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3151 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0227
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0933
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2356 0.2356 0.2984 0.3238
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6438 0.7652 -0.0000 -0.0000
OSCDFT: -0.0000 0.7652 -0.6438 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3238 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2356 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2356 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2984 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -5.5516868E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -9.0606201E-01
OSCDFT: updated multipliers
OSCDFT: -9.3382044E-01
OSCDFT: convergence test of 5.5516868E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 5.5516868E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 7.7 secs
total energy = -722.41483366 Ry
estimated scf accuracy < 0.01936138 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.84 Bohr mag/cell
iteration # 24 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 24; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 7.7 secs
Davidson diagonalization with overlap
ethr = 7.22E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7961
OSCDFT: eigenvalue
OSCDFT: 0.0134 0.2532 0.2532 0.3150 0.9614
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.7648 -0.6443 0.0000 0.0000
OSCDFT: -0.0000 -0.6443 0.7648 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9614 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2532 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2532 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3150 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0134
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0924
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2353 0.2353 0.2983 0.3235
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6759 0.7370 -0.0000 -0.0000
OSCDFT: -0.0000 0.7370 -0.6759 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3235 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2353 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2353 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2983 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.4441951E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -9.3382044E-01
OSCDFT: updated multipliers
OSCDFT: -9.4104141E-01
OSCDFT: convergence test of 1.4441951E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.4441951E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 8.0 secs
total energy = -722.43587163 Ry
estimated scf accuracy < 0.03379884 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.73 Bohr mag/cell
iteration # 25 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 25; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 8.0 secs
Davidson diagonalization with overlap
ethr = 7.22E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8000
OSCDFT: eigenvalue
OSCDFT: 0.0178 0.2541 0.2541 0.3152 0.9589
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6577 -0.7533 0.0000 0.0000
OSCDFT: -0.0000 -0.7533 0.6577 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9589 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2541 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2541 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3152 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0178
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0962
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2368 0.2368 0.2985 0.3241
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6734 0.7393 -0.0000 -0.0000
OSCDFT: -0.0000 0.7393 -0.6734 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3241 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2368 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2368 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2985 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.6869833E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -9.4104141E-01
OSCDFT: updated multipliers
OSCDFT: -9.4947633E-01
OSCDFT: convergence test of 1.6869833E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.6869833E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 8.3 secs
total energy = -722.43611535 Ry
estimated scf accuracy < 0.08964003 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.54 Bohr mag/cell
iteration # 26 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 26; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 8.3 secs
Davidson diagonalization with overlap
ethr = 7.22E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8235
OSCDFT: eigenvalue
OSCDFT: 0.0124 0.2553 0.2553 0.3155 0.9851
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6511 -0.7590 0.0000 0.0000
OSCDFT: -0.0000 -0.7590 0.6511 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9851 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2553 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2553 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3155 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0124
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1006
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2383 0.2383 0.2990 0.3251
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6205 -0.7842 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7842 0.6205 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3251 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2383 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2383 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2990 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 9.2973819E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -9.4947633E-01
OSCDFT: updated multipliers
OSCDFT: -9.4482764E-01
OSCDFT: convergence test of 9.2973819E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 9.2973819E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 8.6 secs
total energy = -722.44752289 Ry
estimated scf accuracy < 0.11803562 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.47 Bohr mag/cell
iteration # 27 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 27; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 8.6 secs
Davidson diagonalization with overlap
ethr = 7.22E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8280
OSCDFT: eigenvalue
OSCDFT: 0.0085 0.2550 0.2550 0.3154 0.9941
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.5752 -0.8180 0.0000 0.0000
OSCDFT: -0.0000 -0.8180 0.5752 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9941 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2550 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2550 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0085
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0985
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2375 0.2375 0.2988 0.3247
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6449 0.7643 -0.0000 -0.0000
OSCDFT: -0.0000 0.7643 -0.6449 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3247 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2375 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2375 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2988 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.8264697E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -9.4482764E-01
OSCDFT: updated multipliers
OSCDFT: -9.3569529E-01
OSCDFT: convergence test of 1.8264697E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.8264697E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 8.9 secs
total energy = -722.45360610 Ry
estimated scf accuracy < 0.08916284 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.55 Bohr mag/cell
iteration # 28 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 28; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 8.9 secs
Davidson diagonalization with overlap
ethr = 7.22E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8239
OSCDFT: eigenvalue
OSCDFT: 0.0126 0.2558 0.2558 0.3157 0.9839
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.5608 -0.8280 0.0000 0.0000
OSCDFT: -0.0000 -0.8280 0.5608 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9839 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2558 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2558 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3157 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0126
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1023
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2388 0.2388 0.2993 0.3254
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.7261 0.6876 -0.0000 -0.0000
OSCDFT: -0.0000 0.6876 -0.7261 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3254 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2388 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2388 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2993 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 8.1045020E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -9.3569529E-01
OSCDFT: updated multipliers
OSCDFT: -9.3164304E-01
OSCDFT: convergence test of 8.1045020E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 8.1045020E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 9.2 secs
total energy = -722.44805496 Ry
estimated scf accuracy < 0.10552235 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 29 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 29; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 9.2 secs
Davidson diagonalization with overlap
ethr = 7.22E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8257
OSCDFT: eigenvalue
OSCDFT: 0.0100 0.2558 0.2558 0.3157 0.9885
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6172 0.7868 0.0000 0.0000
OSCDFT: -0.0000 0.7868 -0.6172 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9885 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2558 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2558 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3157 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0100
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1014
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2384 0.2384 0.2993 0.3254
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6734 0.7393 -0.0000 -0.0000
OSCDFT: -0.0000 0.7393 -0.6734 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3254 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2384 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2384 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2993 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.2691557E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -9.3164304E-01
OSCDFT: updated multipliers
OSCDFT: -9.2529726E-01
OSCDFT: convergence test of 1.2691557E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.2691557E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 9.5 secs
total energy = -722.45116798 Ry
estimated scf accuracy < 0.08942158 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.53 Bohr mag/cell
iteration # 30 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 30; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 9.5 secs
Davidson diagonalization with overlap
ethr = 7.22E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8249
OSCDFT: eigenvalue
OSCDFT: 0.0125 0.2565 0.2565 0.3160 0.9834
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.5763 -0.8172 0.0000 0.0000
OSCDFT: -0.0000 -0.8172 0.5763 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9834 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2565 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2565 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3160 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0125
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1045
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2393 0.2393 0.2996 0.3262
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6162 -0.7876 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7876 0.6162 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3262 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2393 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2393 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2996 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 7.6236474E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -9.2529726E-01
OSCDFT: updated multipliers
OSCDFT: -9.2148544E-01
OSCDFT: convergence test of 7.6236474E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 7.6236474E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 9.8 secs
total energy = -722.44838192 Ry
estimated scf accuracy < 0.09936607 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.51 Bohr mag/cell
iteration # 31 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 31; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 9.8 secs
Davidson diagonalization with overlap
ethr = 7.22E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8258
OSCDFT: eigenvalue
OSCDFT: 0.0117 0.2565 0.2565 0.3160 0.9852
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6847 0.7288 0.0000 0.0000
OSCDFT: -0.0000 0.7288 -0.6847 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9852 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2565 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2565 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3160 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0117
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1047
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2393 0.2393 0.2996 0.3264
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6802 0.7330 -0.0000 -0.0000
OSCDFT: -0.0000 0.7330 -0.6802 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3264 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2393 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2393 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2996 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 9.4045466E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -9.2148544E-01
OSCDFT: updated multipliers
OSCDFT: -9.1678317E-01
OSCDFT: convergence test of 9.4045466E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 9.4045466E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 10.1 secs
total energy = -722.44336583 Ry
estimated scf accuracy < 0.08762075 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.53 Bohr mag/cell
iteration # 32 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 32; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 10.1 secs
Davidson diagonalization with overlap
ethr = 7.22E-06, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7579
OSCDFT: eigenvalue
OSCDFT: 0.0161 0.2540 0.2540 0.3153 0.9186
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.7146 -0.6995 0.0000 0.0000
OSCDFT: -0.0000 -0.6995 0.7146 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9186 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2540 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2540 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3153 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0161
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0929
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2350 0.2350 0.2989 0.3240
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6719 0.7407 -0.0000 -0.0000
OSCDFT: -0.0000 0.7407 -0.6719 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3240 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2350 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2350 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2989 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -5.7217417E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -9.1678317E-01
OSCDFT: updated multipliers
OSCDFT: -9.4539187E-01
OSCDFT: convergence test of 5.7217417E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 5.7217417E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 10.4 secs
total energy = -722.41305574 Ry
estimated scf accuracy < 0.00385062 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.88 Bohr mag/cell
iteration # 33 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 33; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 10.4 secs
Davidson diagonalization with overlap
ethr = 3.97E-06, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7683
OSCDFT: eigenvalue
OSCDFT: 0.0163 0.2530 0.2530 0.3145 0.9316
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6847 -0.7289 0.0000 0.0000
OSCDFT: -0.0000 -0.7289 0.6847 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9316 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2530 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2530 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3145 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0163
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0894
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2341 0.2341 0.2984 0.3228
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6600 0.7513 -0.0000 -0.0000
OSCDFT: -0.0000 0.7513 -0.6600 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3228 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2341 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2341 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2984 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -4.4246242E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -9.4539187E-01
OSCDFT: updated multipliers
OSCDFT: -9.6751500E-01
OSCDFT: convergence test of 4.4246242E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.4246242E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 10.7 secs
total energy = -722.41780174 Ry
estimated scf accuracy < 0.01383294 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.76 Bohr mag/cell
iteration # 34 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 34; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 10.7 secs
Davidson diagonalization with overlap
ethr = 3.97E-06, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7729
OSCDFT: eigenvalue
OSCDFT: 0.0095 0.2508 0.2508 0.3119 0.9499
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6784 0.7347 0.0000 0.0000
OSCDFT: -0.0000 0.7347 -0.6784 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9499 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2508 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2508 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3119 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0095
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0805
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2313 0.2313 0.2967 0.3212
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6092 -0.7930 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7930 0.6092 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3212 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2313 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2313 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2967 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.5876450E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -9.6751500E-01
OSCDFT: updated multipliers
OSCDFT: -9.8045322E-01
OSCDFT: convergence test of 2.5876450E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.5876450E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 11.0 secs
total energy = -722.42548580 Ry
estimated scf accuracy < 0.00995181 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.76 Bohr mag/cell
iteration # 35 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 35; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 11.0 secs
Davidson diagonalization with overlap
ethr = 3.97E-06, avg # of iterations = 6.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7521
OSCDFT: eigenvalue
OSCDFT: 0.0079 0.2416 0.2416 0.3108 0.9503
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5919 0.8060 0.0000 0.0000
OSCDFT: -0.0000 0.8060 -0.5919 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9503 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2416 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2416 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3108 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0079
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0611
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2247 0.2247 0.2954 0.3162
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6644 0.7474 -0.0000 -0.0000
OSCDFT: -0.0000 0.7474 -0.6644 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3162 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2247 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2247 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2954 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.5528705E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -9.8045322E-01
OSCDFT: updated multipliers
OSCDFT: -9.9321757E-01
OSCDFT: convergence test of 2.5528705E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.5528705E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 11.4 secs
total energy = -722.42582114 Ry
estimated scf accuracy < 0.00353307 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.88 Bohr mag/cell
iteration # 36 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 36; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 11.4 secs
Davidson diagonalization with overlap
ethr = 3.64E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7404
OSCDFT: eigenvalue
OSCDFT: 0.0116 0.2421 0.2421 0.3106 0.9339
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6572 0.7537 0.0000 0.0000
OSCDFT: -0.0000 0.7537 -0.6572 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9339 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2421 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2421 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3106 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0116
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0646
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2261 0.2261 0.2955 0.3169
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6612 0.7502 -0.0000 -0.0000
OSCDFT: -0.0000 0.7502 -0.6612 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3169 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2261 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2261 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2955 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -4.1929213E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -9.9321757E-01
OSCDFT: updated multipliers
OSCDFT: -1.0141822E+00
OSCDFT: convergence test of 4.1929213E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.1929213E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 11.7 secs
total energy = -722.41789615 Ry
estimated scf accuracy < 0.00249135 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.74 Bohr mag/cell
iteration # 37 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 37; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 11.7 secs
Davidson diagonalization with overlap
ethr = 2.57E-06, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7770
OSCDFT: eigenvalue
OSCDFT: 0.0092 0.2457 0.2457 0.3117 0.9649
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6688 0.7435 0.0000 0.0000
OSCDFT: -0.0000 0.7435 -0.6688 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9649 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2457 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2457 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3117 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0092
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0750
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2298 0.2298 0.2966 0.3189
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6656 0.7463 -0.0000 -0.0000
OSCDFT: -0.0000 0.7463 -0.6656 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3189 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2298 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2298 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2966 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.0945750E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0141822E+00
OSCDFT: updated multipliers
OSCDFT: -1.0196551E+00
OSCDFT: convergence test of 1.0945750E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.0945750E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 12.0 secs
total energy = -722.43126955 Ry
estimated scf accuracy < 0.02488550 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.56 Bohr mag/cell
iteration # 38 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 38; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 12.0 secs
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 2.57E-06, avg # of iterations = 11.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7521
OSCDFT: eigenvalue
OSCDFT: 0.0098 0.2444 0.2444 0.3113 0.9423
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7277 0.6859 0.0000 0.0000
OSCDFT: -0.0000 0.6859 -0.7277 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9423 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2444 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2444 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3113 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0098
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0682
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2273 0.2273 0.2962 0.3174
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.5723 -0.8201 -0.0000 -0.0000
OSCDFT: -0.0000 -0.8201 0.5723 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3174 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2273 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2273 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2962 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -3.3468237E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0196551E+00
OSCDFT: updated multipliers
OSCDFT: -1.0363892E+00
OSCDFT: convergence test of 3.3468237E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.3468237E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 12.4 secs
total energy = -722.42093186 Ry
estimated scf accuracy < 0.00063988 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.72 Bohr mag/cell
iteration # 39 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 39; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 12.4 secs
Davidson diagonalization with overlap
ethr = 6.60E-07, avg # of iterations = 6.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7537
OSCDFT: eigenvalue
OSCDFT: 0.0077 0.2410 0.2410 0.3090 0.9551
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6285 0.7778 0.0000 0.0000
OSCDFT: -0.0000 0.7778 -0.6285 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9551 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2410 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2410 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3090 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0077
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0601
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2249 0.2249 0.2949 0.3155
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.5888 -0.8083 -0.0000 -0.0000
OSCDFT: -0.0000 -0.8083 0.5888 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3155 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2249 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2249 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2949 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.0718147E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0363892E+00
OSCDFT: updated multipliers
OSCDFT: -1.0467482E+00
OSCDFT: convergence test of 2.0718147E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.0718147E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 12.7 secs
total energy = -722.42693406 Ry
estimated scf accuracy < 0.00028596 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.71 Bohr mag/cell
iteration # 40 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 40; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 12.7 secs
Davidson diagonalization with overlap
ethr = 2.95E-07, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7637
OSCDFT: eigenvalue
OSCDFT: 0.0070 0.2411 0.2411 0.3090 0.9655
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6804 -0.7329 0.0000 0.0000
OSCDFT: -0.0000 -0.7329 0.6804 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9655 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2411 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2411 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3090 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0070
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0601
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2248 0.2248 0.2949 0.3156
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6581 0.7529 -0.0000 -0.0000
OSCDFT: -0.0000 0.7529 -0.6581 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3156 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2248 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2248 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2949 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.0337165E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0467482E+00
OSCDFT: updated multipliers
OSCDFT: -1.0519168E+00
OSCDFT: convergence test of 1.0337165E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.0337165E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 13.0 secs
total energy = -722.43154065 Ry
estimated scf accuracy < 0.00443335 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.63 Bohr mag/cell
iteration # 41 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 41; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 13.0 secs
Davidson diagonalization with overlap
ethr = 2.95E-07, avg # of iterations = 4.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7462
OSCDFT: eigenvalue
OSCDFT: 0.0069 0.2380 0.2380 0.3078 0.9555
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6640 0.7477 0.0000 0.0000
OSCDFT: -0.0000 0.7477 -0.6640 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9555 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2380 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2380 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3078 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0069
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0522
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2221 0.2221 0.2940 0.3141
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6600 0.7513 -0.0000 -0.0000
OSCDFT: -0.0000 0.7513 -0.6600 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3141 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2221 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2221 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2940 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.0258433E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0519168E+00
OSCDFT: updated multipliers
OSCDFT: -1.0620460E+00
OSCDFT: convergence test of 2.0258433E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.0258433E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 13.4 secs
total energy = -722.42685256 Ry
estimated scf accuracy < 0.00008186 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.70 Bohr mag/cell
iteration # 42 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 42; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 13.4 secs
Davidson diagonalization with overlap
ethr = 8.44E-08, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7568
OSCDFT: eigenvalue
OSCDFT: 0.0061 0.2381 0.2381 0.3078 0.9668
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5865 0.8099 0.0000 0.0000
OSCDFT: -0.0000 0.8099 -0.5865 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9668 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2381 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2381 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3078 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0061
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0523
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2221 0.2221 0.2940 0.3142
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6738 0.7390 -0.0000 -0.0000
OSCDFT: -0.0000 0.7390 -0.6738 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3142 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2221 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2221 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2940 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -9.0383138E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0620460E+00
OSCDFT: updated multipliers
OSCDFT: -1.0665652E+00
OSCDFT: convergence test of 9.0383138E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 9.0383138E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 13.7 secs
total energy = -722.43210786 Ry
estimated scf accuracy < 0.00082610 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.65 Bohr mag/cell
iteration # 43 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 43; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 13.7 secs
Davidson diagonalization with overlap
ethr = 8.44E-08, avg # of iterations = 4.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7499
OSCDFT: eigenvalue
OSCDFT: 0.0063 0.2376 0.2376 0.3076 0.9608
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7007 0.7134 0.0000 0.0000
OSCDFT: -0.0000 0.7134 -0.7007 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9608 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2376 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2376 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3076 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0063
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0509
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2217 0.2217 0.2938 0.3137
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6518 0.7584 -0.0000 -0.0000
OSCDFT: -0.0000 0.7584 -0.6518 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3137 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2217 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2217 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2938 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.4975083E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0665652E+00
OSCDFT: updated multipliers
OSCDFT: -1.0740527E+00
OSCDFT: convergence test of 1.4975083E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.4975083E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 14.0 secs
total energy = -722.42921276 Ry
estimated scf accuracy < 0.00005402 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.68 Bohr mag/cell
iteration # 44 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 44; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 14.0 secs
Davidson diagonalization with overlap
ethr = 5.57E-08, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7551
OSCDFT: eigenvalue
OSCDFT: 0.0059 0.2376 0.2376 0.3076 0.9664
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6217 0.7832 0.0000 0.0000
OSCDFT: -0.0000 0.7832 -0.6217 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9664 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2376 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2376 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3076 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0059
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0510
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2217 0.2217 0.2938 0.3137
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6342 -0.7732 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7732 0.6342 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3137 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2217 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2217 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2938 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -9.4481627E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0740527E+00
OSCDFT: updated multipliers
OSCDFT: -1.0787768E+00
OSCDFT: convergence test of 9.4481627E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 9.4481627E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 14.3 secs
total energy = -722.43180302 Ry
estimated scf accuracy < 0.00021599 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.64 Bohr mag/cell
iteration # 45 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 45; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 14.3 secs
Davidson diagonalization with overlap
ethr = 5.57E-08, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7542
OSCDFT: eigenvalue
OSCDFT: 0.0058 0.2373 0.2373 0.3075 0.9664
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5730 0.8196 0.0000 0.0000
OSCDFT: -0.0000 0.8196 -0.5730 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9664 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2373 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2373 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3075 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0058
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0502
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2214 0.2214 0.2938 0.3136
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6121 -0.7907 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7907 0.6121 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3136 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2214 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2214 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2938 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -9.4064126E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0787768E+00
OSCDFT: updated multipliers
OSCDFT: -1.0834800E+00
OSCDFT: convergence test of 9.4064126E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 9.4064126E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 14.6 secs
total energy = -722.43177399 Ry
estimated scf accuracy < 0.00004540 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.65 Bohr mag/cell
iteration # 46 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 46; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 14.6 secs
Davidson diagonalization with overlap
ethr = 4.68E-08, avg # of iterations = 3.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7530
OSCDFT: eigenvalue
OSCDFT: 0.0057 0.2370 0.2370 0.3073 0.9661
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7432 0.6691 0.0000 0.0000
OSCDFT: -0.0000 0.6691 -0.7432 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9661 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2370 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2370 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3073 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0057
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0491
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2211 0.2211 0.2937 0.3132
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6598 0.7514 -0.0000 -0.0000
OSCDFT: -0.0000 0.7514 -0.6598 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3132 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2211 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2211 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2937 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -9.6966608E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0834800E+00
OSCDFT: updated multipliers
OSCDFT: -1.0883284E+00
OSCDFT: convergence test of 9.6966608E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 9.6966608E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 14.9 secs
total energy = -722.43159103 Ry
estimated scf accuracy < 0.00000060 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.65 Bohr mag/cell
iteration # 47 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 47; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 14.9 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 7.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7520
OSCDFT: eigenvalue
OSCDFT: 0.0057 0.2365 0.2365 0.3072 0.9661
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.5742 -0.8187 0.0000 0.0000
OSCDFT: -0.0000 -0.8187 0.5742 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9661 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2365 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2365 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3072 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0057
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0480
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2207 0.2207 0.2935 0.3131
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6803 0.7330 -0.0000 -0.0000
OSCDFT: -0.0000 0.7330 -0.6803 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3131 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2207 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2207 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2935 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -9.7028131E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0883284E+00
OSCDFT: updated multipliers
OSCDFT: -1.0931798E+00
OSCDFT: convergence test of 9.7028131E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 9.7028131E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 15.3 secs
total energy = -722.43154150 Ry
estimated scf accuracy < 0.00007879 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.63 Bohr mag/cell
iteration # 48 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 48; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 15.3 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 5.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7538
OSCDFT: eigenvalue
OSCDFT: 0.0055 0.2364 0.2364 0.3071 0.9685
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6212 0.7837 0.0000 0.0000
OSCDFT: -0.0000 0.7837 -0.6212 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9685 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2364 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2364 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3071 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0055
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0475
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2205 0.2205 0.2935 0.3130
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6467 0.7627 -0.0000 -0.0000
OSCDFT: -0.0000 0.7627 -0.6467 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3130 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2205 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2205 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2935 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -7.2693642E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0931798E+00
OSCDFT: updated multipliers
OSCDFT: -1.0968145E+00
OSCDFT: convergence test of 7.2693642E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 7.2693642E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 15.7 secs
total energy = -722.43268715 Ry
estimated scf accuracy < 0.00013673 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.62 Bohr mag/cell
iteration # 49 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 49; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 15.7 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 6.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7543
OSCDFT: eigenvalue
OSCDFT: 0.0053 0.2361 0.2361 0.3070 0.9698
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6694 0.7429 0.0000 0.0000
OSCDFT: -0.0000 0.7429 -0.6694 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9698 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2361 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2361 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3070 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0053
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0468
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2203 0.2203 0.2934 0.3128
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.7002 0.7139 -0.0000 -0.0000
OSCDFT: -0.0000 0.7139 -0.7002 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3128 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2203 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2203 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2934 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -5.9804575E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0968145E+00
OSCDFT: updated multipliers
OSCDFT: -1.0998047E+00
OSCDFT: convergence test of 5.9804575E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 5.9804575E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 16.0 secs
total energy = -722.43329273 Ry
estimated scf accuracy < 0.00010616 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.62 Bohr mag/cell
iteration # 50 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 50; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 16.0 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 4.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7546
OSCDFT: eigenvalue
OSCDFT: 0.0052 0.2360 0.2360 0.3070 0.9703
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7153 0.6988 0.0000 0.0000
OSCDFT: -0.0000 0.6988 -0.7153 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9703 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2360 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2360 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3070 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0052
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0467
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2203 0.2203 0.2934 0.3128
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6148 -0.7887 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7887 0.6148 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3128 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2203 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2203 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2934 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -5.4684748E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0998047E+00
OSCDFT: updated multipliers
OSCDFT: -1.1025389E+00
OSCDFT: convergence test of 5.4684748E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 5.4684748E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 16.4 secs
total energy = -722.43352341 Ry
estimated scf accuracy < 0.00018749 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.61 Bohr mag/cell
iteration # 51 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 51; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 16.4 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 4.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7554
OSCDFT: eigenvalue
OSCDFT: 0.0051 0.2360 0.2360 0.3069 0.9714
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6690 -0.7433 0.0000 0.0000
OSCDFT: -0.0000 -0.7433 0.6690 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9714 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2360 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2360 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3069 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0051
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0465
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2202 0.2202 0.2934 0.3128
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6236 -0.7818 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7818 0.6236 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3128 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2202 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2202 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2934 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -4.3859262E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1025389E+00
OSCDFT: updated multipliers
OSCDFT: -1.1047319E+00
OSCDFT: convergence test of 4.3859262E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.3859262E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 16.8 secs
total energy = -722.43404990 Ry
estimated scf accuracy < 0.00025384 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.61 Bohr mag/cell
iteration # 52 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 52; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 16.8 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 7.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7567
OSCDFT: eigenvalue
OSCDFT: 0.0052 0.2361 0.2361 0.3070 0.9723
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6732 -0.7395 0.0000 0.0000
OSCDFT: -0.0000 -0.7395 0.6732 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9723 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2361 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2361 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3070 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0052
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0469
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2203 0.2203 0.2934 0.3129
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.5974 -0.8020 -0.0000 -0.0000
OSCDFT: -0.0000 -0.8020 0.5974 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3129 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2203 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2203 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2934 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -3.4652117E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1047319E+00
OSCDFT: updated multipliers
OSCDFT: -1.1064645E+00
OSCDFT: convergence test of 3.4652117E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.4652117E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 17.1 secs
total energy = -722.43447341 Ry
estimated scf accuracy < 0.00094182 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 53 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 53; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 17.1 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 7.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7583
OSCDFT: eigenvalue
OSCDFT: 0.0049 0.2359 0.2359 0.3069 0.9747
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7341 0.6790 0.0000 0.0000
OSCDFT: -0.0000 0.6790 -0.7341 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9747 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2359 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2359 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3069 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0049
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0463
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2201 0.2201 0.2933 0.3127
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6536 0.7569 -0.0000 -0.0000
OSCDFT: -0.0000 0.7569 -0.6536 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3127 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2201 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2201 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2933 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.0921280E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1064645E+00
OSCDFT: updated multipliers
OSCDFT: -1.1070105E+00
OSCDFT: convergence test of 1.0921280E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.0921280E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 17.5 secs
total energy = -722.43561352 Ry
estimated scf accuracy < 0.00047653 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.60 Bohr mag/cell
iteration # 54 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 54; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 17.5 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 6.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7566
OSCDFT: eigenvalue
OSCDFT: 0.0048 0.2356 0.2356 0.3068 0.9737
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7002 0.7140 0.0000 0.0000
OSCDFT: -0.0000 0.7140 -0.7002 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9737 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2356 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2356 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3068 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0048
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0456
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2199 0.2199 0.2933 0.3125
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.5903 -0.8072 -0.0000 -0.0000
OSCDFT: -0.0000 -0.8072 0.5903 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3125 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2199 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2199 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2933 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.1280200E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1070105E+00
OSCDFT: updated multipliers
OSCDFT: -1.1080746E+00
OSCDFT: convergence test of 2.1280200E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.1280200E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 17.9 secs
total energy = -722.43510820 Ry
estimated scf accuracy < 0.00010272 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.61 Bohr mag/cell
iteration # 55 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 55; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 17.9 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7550
OSCDFT: eigenvalue
OSCDFT: 0.0049 0.2355 0.2355 0.3068 0.9722
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5612 0.8277 0.0000 0.0000
OSCDFT: -0.0000 0.8277 -0.5612 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9722 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2355 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2355 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3068 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0049
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0452
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2198 0.2198 0.2932 0.3125
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6545 0.7560 -0.0000 -0.0000
OSCDFT: -0.0000 0.7560 -0.6545 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3125 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2198 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2198 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -3.6067920E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1080746E+00
OSCDFT: updated multipliers
OSCDFT: -1.1098780E+00
OSCDFT: convergence test of 3.6067920E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.6067920E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 18.2 secs
total energy = -722.43438475 Ry
estimated scf accuracy < 0.00005246 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.61 Bohr mag/cell
iteration # 56 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 56; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 18.2 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7550
OSCDFT: eigenvalue
OSCDFT: 0.0050 0.2356 0.2356 0.3068 0.9721
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5075 0.8617 0.0000 0.0000
OSCDFT: -0.0000 0.8617 -0.5075 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9721 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2356 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2356 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3068 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0050
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0453
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2198 0.2198 0.2932 0.3125
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.5860 -0.8103 -0.0000 -0.0000
OSCDFT: -0.0000 -0.8103 0.5860 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3125 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2198 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2198 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -3.6855098E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1098780E+00
OSCDFT: updated multipliers
OSCDFT: -1.1117207E+00
OSCDFT: convergence test of 3.6855098E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.6855098E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 18.6 secs
total energy = -722.43433562 Ry
estimated scf accuracy < 0.00020046 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.60 Bohr mag/cell
iteration # 57 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 57; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 18.6 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7560
OSCDFT: eigenvalue
OSCDFT: 0.0048 0.2355 0.2355 0.3067 0.9734
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6907 -0.7231 0.0000 0.0000
OSCDFT: -0.0000 -0.7231 0.6907 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9734 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2355 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2355 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3067 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0048
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0451
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2198 0.2198 0.2932 0.3124
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6438 -0.7652 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7652 0.6438 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3124 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2198 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2198 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.3796086E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1117207E+00
OSCDFT: updated multipliers
OSCDFT: -1.1129105E+00
OSCDFT: convergence test of 2.3796086E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.3796086E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 18.9 secs
total energy = -722.43497199 Ry
estimated scf accuracy < 0.00014971 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.60 Bohr mag/cell
iteration # 58 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 58; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 18.9 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 5.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7562
OSCDFT: eigenvalue
OSCDFT: 0.0049 0.2355 0.2355 0.3068 0.9735
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6387 0.7695 0.0000 0.0000
OSCDFT: -0.0000 0.7695 -0.6387 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9735 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2355 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2355 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3068 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0049
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0453
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2198 0.2198 0.2932 0.3125
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6889 0.7248 -0.0000 -0.0000
OSCDFT: -0.0000 0.7248 -0.6889 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3125 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2198 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2198 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.3014294E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1129105E+00
OSCDFT: updated multipliers
OSCDFT: -1.1140612E+00
OSCDFT: convergence test of 2.3014294E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.3014294E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 19.2 secs
total energy = -722.43501023 Ry
estimated scf accuracy < 0.00035930 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 59 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 59; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 19.2 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 3.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7573
OSCDFT: eigenvalue
OSCDFT: 0.0048 0.2355 0.2355 0.3068 0.9747
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7018 0.7124 0.0000 0.0000
OSCDFT: -0.0000 0.7124 -0.7018 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9747 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2355 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2355 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3068 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0048
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0453
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2198 0.2198 0.2932 0.3125
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6768 0.7362 -0.0000 -0.0000
OSCDFT: -0.0000 0.7362 -0.6768 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3125 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2198 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2198 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.1311410E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1140612E+00
OSCDFT: updated multipliers
OSCDFT: -1.1146268E+00
OSCDFT: convergence test of 1.1311410E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.1311410E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 19.6 secs
total energy = -722.43558496 Ry
estimated scf accuracy < 0.00050422 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 60 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 60; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 19.6 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 4.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7581
OSCDFT: eigenvalue
OSCDFT: 0.0048 0.2356 0.2356 0.3068 0.9754
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6381 0.7700 0.0000 0.0000
OSCDFT: -0.0000 0.7700 -0.6381 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9754 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2356 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2356 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3068 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0048
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0455
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2198 0.2198 0.2933 0.3125
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6333 -0.7739 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7739 0.6333 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3125 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2198 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2198 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2933 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -4.4361426E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1146268E+00
OSCDFT: updated multipliers
OSCDFT: -1.1148486E+00
OSCDFT: convergence test of 4.4361426E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.4361426E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 19.9 secs
total energy = -722.43591145 Ry
estimated scf accuracy < 0.00071663 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 61 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 61; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 19.9 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7585
OSCDFT: eigenvalue
OSCDFT: 0.0047 0.2356 0.2356 0.3068 0.9760
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6834 -0.7300 0.0000 0.0000
OSCDFT: -0.0000 -0.7300 0.6834 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9760 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2356 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2356 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3068 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0453
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2198 0.2198 0.2932 0.3125
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6024 -0.7982 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7982 0.6024 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3125 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2198 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2198 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.9296692E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1148486E+00
OSCDFT: updated multipliers
OSCDFT: -1.1147521E+00
OSCDFT: convergence test of 1.9296692E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.9296692E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 20.2 secs
total energy = -722.43622076 Ry
estimated scf accuracy < 0.00049041 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 62 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 62; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 20.2 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7579
OSCDFT: eigenvalue
OSCDFT: 0.0047 0.2355 0.2355 0.3068 0.9754
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6849 -0.7286 0.0000 0.0000
OSCDFT: -0.0000 -0.7286 0.6849 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9754 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2355 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2355 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3068 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0452
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2198 0.2198 0.2932 0.3124
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6930 0.7210 -0.0000 -0.0000
OSCDFT: -0.0000 0.7210 -0.6930 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3124 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2198 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2198 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -4.4257025E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1147521E+00
OSCDFT: updated multipliers
OSCDFT: -1.1149734E+00
OSCDFT: convergence test of 4.4257025E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.4257025E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 20.6 secs
total energy = -722.43590693 Ry
estimated scf accuracy < 0.00043001 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 63 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 63; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 20.6 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 4.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7574
OSCDFT: eigenvalue
OSCDFT: 0.0047 0.2354 0.2354 0.3067 0.9751
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6400 -0.7684 0.0000 0.0000
OSCDFT: -0.0000 -0.7684 0.6400 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9751 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2354 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2354 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3067 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0449
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2197 0.2197 0.2932 0.3124
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6508 0.7592 -0.0000 -0.0000
OSCDFT: -0.0000 0.7592 -0.6508 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3124 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2197 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2197 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -6.6262882E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1149734E+00
OSCDFT: updated multipliers
OSCDFT: -1.1153047E+00
OSCDFT: convergence test of 6.6262882E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 6.6262882E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 20.9 secs
total energy = -722.43579896 Ry
estimated scf accuracy < 0.00033963 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 64 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 64; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 20.9 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7572
OSCDFT: eigenvalue
OSCDFT: 0.0047 0.2354 0.2354 0.3067 0.9749
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6225 0.7826 0.0000 0.0000
OSCDFT: -0.0000 0.7826 -0.6225 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9749 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2354 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2354 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3067 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0449
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2197 0.2197 0.2932 0.3124
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6887 0.7251 -0.0000 -0.0000
OSCDFT: -0.0000 0.7251 -0.6887 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3124 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2197 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2197 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -9.2093862E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1153047E+00
OSCDFT: updated multipliers
OSCDFT: -1.1157652E+00
OSCDFT: convergence test of 9.2093862E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 9.2093862E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 21.2 secs
total energy = -722.43566830 Ry
estimated scf accuracy < 0.00034504 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 65 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 65; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 21.2 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 4.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7571
OSCDFT: eigenvalue
OSCDFT: 0.0047 0.2354 0.2354 0.3067 0.9750
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5538 0.8326 0.0000 0.0000
OSCDFT: -0.0000 0.8326 -0.5538 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9750 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2354 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2354 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3067 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0448
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2196 0.2196 0.2932 0.3123
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6955 0.7186 -0.0000 -0.0000
OSCDFT: -0.0000 0.7186 -0.6955 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3123 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2196 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2196 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -8.4202653E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1157652E+00
OSCDFT: updated multipliers
OSCDFT: -1.1161862E+00
OSCDFT: convergence test of 8.4202653E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 8.4202653E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 21.5 secs
total energy = -722.43570076 Ry
estimated scf accuracy < 0.00025946 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 66 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 66; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 21.5 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7564
OSCDFT: eigenvalue
OSCDFT: 0.0047 0.2352 0.2352 0.3066 0.9747
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6705 0.7419 0.0000 0.0000
OSCDFT: -0.0000 0.7419 -0.6705 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9747 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2352 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2352 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3066 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0443
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2195 0.2195 0.2931 0.3122
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6870 0.7266 -0.0000 -0.0000
OSCDFT: -0.0000 0.7266 -0.6870 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3122 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2195 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2195 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2931 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.1278962E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1161862E+00
OSCDFT: updated multipliers
OSCDFT: -1.1167502E+00
OSCDFT: convergence test of 1.1278962E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.1278962E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 21.9 secs
total energy = -722.43555528 Ry
estimated scf accuracy < 0.00013697 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.60 Bohr mag/cell
iteration # 67 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 67; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 21.9 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 7.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7555
OSCDFT: eigenvalue
OSCDFT: 0.0047 0.2351 0.2351 0.3066 0.9741
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6991 -0.7150 0.0000 0.0000
OSCDFT: -0.0000 -0.7150 0.6991 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9741 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2351 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2351 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3066 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0439
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2193 0.2193 0.2931 0.3121
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.5787 -0.8155 -0.0000 -0.0000
OSCDFT: -0.0000 -0.8155 0.5787 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3121 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2193 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2193 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2931 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.6873685E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1167502E+00
OSCDFT: updated multipliers
OSCDFT: -1.1175938E+00
OSCDFT: convergence test of 1.6873685E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.6873685E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 22.3 secs
total energy = -722.43528117 Ry
estimated scf accuracy < 0.00002539 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.60 Bohr mag/cell
iteration # 68 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 68; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 22.3 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7544
OSCDFT: eigenvalue
OSCDFT: 0.0047 0.2349 0.2349 0.3065 0.9733
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.7548 -0.6559 0.0000 0.0000
OSCDFT: -0.0000 -0.6559 0.7548 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9733 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2349 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2349 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3065 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0435
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2192 0.2192 0.2930 0.3121
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6575 0.7535 -0.0000 -0.0000
OSCDFT: -0.0000 0.7535 -0.6575 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3121 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2192 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2192 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2930 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.4941081E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1175938E+00
OSCDFT: updated multipliers
OSCDFT: -1.1188409E+00
OSCDFT: convergence test of 2.4941081E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.4941081E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 22.6 secs
total energy = -722.43488516 Ry
estimated scf accuracy < 0.00000385 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.61 Bohr mag/cell
iteration # 69 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 69; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 22.6 secs
Davidson diagonalization with overlap
ethr = 6.15E-10, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7540
OSCDFT: eigenvalue
OSCDFT: 0.0047 0.2349 0.2349 0.3065 0.9731
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7824 0.6227 0.0000 0.0000
OSCDFT: -0.0000 0.6227 -0.7824 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9731 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2349 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2349 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3065 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0432
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2191 0.2191 0.2930 0.3120
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6577 0.7533 -0.0000 -0.0000
OSCDFT: -0.0000 0.7533 -0.6577 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3120 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2191 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2191 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2930 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.7438788E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1188409E+00
OSCDFT: updated multipliers
OSCDFT: -1.1202128E+00
OSCDFT: convergence test of 2.7438788E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.7438788E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 22.9 secs
total energy = -722.43476010 Ry
estimated scf accuracy < 0.00000017 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.61 Bohr mag/cell
iteration # 70 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 70; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 22.9 secs
Davidson diagonalization with overlap
ethr = 1.79E-10, avg # of iterations = 3.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7539
OSCDFT: eigenvalue
OSCDFT: 0.0047 0.2348 0.2348 0.3065 0.9730
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6515 0.7587 0.0000 0.0000
OSCDFT: -0.0000 0.7587 -0.6515 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9730 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2348 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2348 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3065 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0432
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2191 0.2191 0.2930 0.3120
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.5979 -0.8016 -0.0000 -0.0000
OSCDFT: -0.0000 -0.8016 0.5979 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3120 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2191 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2191 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2930 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.7819410E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1202128E+00
OSCDFT: updated multipliers
OSCDFT: -1.1216038E+00
OSCDFT: convergence test of 2.7819410E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.7819410E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 23.2 secs
total energy = -722.43473715 Ry
estimated scf accuracy < 0.00000772 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.60 Bohr mag/cell
iteration # 71 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 71; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 23.2 secs
Davidson diagonalization with overlap
ethr = 1.79E-10, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7543
OSCDFT: eigenvalue
OSCDFT: 0.0047 0.2347 0.2347 0.3064 0.9737
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6265 0.7794 0.0000 0.0000
OSCDFT: -0.0000 0.7794 -0.6265 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9737 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2347 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2347 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3064 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0429
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2190 0.2190 0.2930 0.3119
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.5648 -0.8252 -0.0000 -0.0000
OSCDFT: -0.0000 -0.8252 0.5648 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3119 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2190 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2190 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2930 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.1248268E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1216038E+00
OSCDFT: updated multipliers
OSCDFT: -1.1226662E+00
OSCDFT: convergence test of 2.1248268E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.1248268E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 23.6 secs
total energy = -722.43505444 Ry
estimated scf accuracy < 0.00000242 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.60 Bohr mag/cell
iteration # 72 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 72; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 23.6 secs
Davidson diagonalization with overlap
ethr = 1.79E-10, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7540
OSCDFT: eigenvalue
OSCDFT: 0.0046 0.2346 0.2346 0.3064 0.9737
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6717 0.7408 0.0000 0.0000
OSCDFT: -0.0000 0.7408 -0.6717 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9737 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2346 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2346 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3064 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0046
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0426
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2189 0.2189 0.2929 0.3118
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6441 -0.7650 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7650 0.6441 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3118 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2189 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2189 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.0808780E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1226662E+00
OSCDFT: updated multipliers
OSCDFT: -1.1237067E+00
OSCDFT: convergence test of 2.0808780E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.0808780E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 24.0 secs
total energy = -722.43507380 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.60 Bohr mag/cell
iteration # 73 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 73; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 24.0 secs
Davidson diagonalization with overlap
ethr = 2.53E-11, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7540
OSCDFT: eigenvalue
OSCDFT: 0.0046 0.2346 0.2346 0.3064 0.9737
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6266 0.7794 0.0000 0.0000
OSCDFT: -0.0000 0.7794 -0.6266 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9737 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2346 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2346 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3064 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0046
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0426
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2189 0.2189 0.2929 0.3118
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.5745 -0.8185 -0.0000 -0.0000
OSCDFT: -0.0000 -0.8185 0.5745 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3118 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2189 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2189 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.0855836E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1237067E+00
OSCDFT: updated multipliers
OSCDFT: -1.1247494E+00
OSCDFT: convergence test of 2.0855836E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.0855836E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 24.3 secs
total energy = -722.43506965 Ry
estimated scf accuracy < 0.00000814 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.60 Bohr mag/cell
iteration # 74 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 74; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 24.3 secs
Davidson diagonalization with overlap
ethr = 2.53E-11, avg # of iterations = 5.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7546
OSCDFT: eigenvalue
OSCDFT: 0.0046 0.2347 0.2347 0.3064 0.9743
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6494 0.7604 0.0000 0.0000
OSCDFT: -0.0000 0.7604 -0.6494 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9743 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2347 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2347 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3064 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0046
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0427
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2189 0.2189 0.2929 0.3119
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6086 -0.7935 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7935 0.6086 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3119 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2189 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2189 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.5012103E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1247494E+00
OSCDFT: updated multipliers
OSCDFT: -1.1255001E+00
OSCDFT: convergence test of 1.5012103E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.5012103E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 24.6 secs
total energy = -722.43535335 Ry
estimated scf accuracy < 0.00002997 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.60 Bohr mag/cell
iteration # 75 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 75; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 24.6 secs
Davidson diagonalization with overlap
ethr = 2.53E-11, avg # of iterations = 3.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7551
OSCDFT: eigenvalue
OSCDFT: 0.0046 0.2346 0.2346 0.3064 0.9748
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6034 0.7975 0.0000 0.0000
OSCDFT: -0.0000 0.7975 -0.6034 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9748 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2346 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2346 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3064 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0046
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0426
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2189 0.2189 0.2929 0.3118
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6442 0.7648 -0.0000 -0.0000
OSCDFT: -0.0000 0.7648 -0.6442 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3118 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2189 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2189 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -9.6578955E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1255001E+00
OSCDFT: updated multipliers
OSCDFT: -1.1259829E+00
OSCDFT: convergence test of 9.6578955E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 9.6578955E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 24.9 secs
total energy = -722.43561526 Ry
estimated scf accuracy < 0.00004735 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 76 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 76; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 24.9 secs
Davidson diagonalization with overlap
ethr = 2.53E-11, avg # of iterations = 7.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7556
OSCDFT: eigenvalue
OSCDFT: 0.0046 0.2347 0.2347 0.3064 0.9752
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7045 0.7097 0.0000 0.0000
OSCDFT: -0.0000 0.7097 -0.7045 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9752 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2347 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2347 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3064 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0046
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0428
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2190 0.2190 0.2930 0.3119
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6022 0.7983 -0.0000 -0.0000
OSCDFT: -0.0000 0.7983 -0.6022 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3119 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2190 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2190 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2930 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -6.3317716E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1259829E+00
OSCDFT: updated multipliers
OSCDFT: -1.1262995E+00
OSCDFT: convergence test of 6.3317716E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 6.3317716E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 25.3 secs
total energy = -722.43577302 Ry
estimated scf accuracy < 0.00011561 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 77 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 77; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 25.3 secs
Davidson diagonalization with overlap
ethr = 2.53E-11, avg # of iterations = 9.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7557
OSCDFT: eigenvalue
OSCDFT: 0.0045 0.2346 0.2346 0.3063 0.9757
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7122 0.7020 0.0000 0.0000
OSCDFT: -0.0000 0.7020 -0.7122 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9757 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2346 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2346 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3063 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0424
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2189 0.2189 0.2929 0.3118
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6065 -0.7951 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7951 0.6065 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3118 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2189 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2189 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -7.1020159E-05
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1262995E+00
OSCDFT: updated multipliers
OSCDFT: -1.1263350E+00
OSCDFT: convergence test of 7.1020159E-05 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 7.1020159E-05 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 25.8 secs
total energy = -722.43604511 Ry
estimated scf accuracy < 0.00002522 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 78 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 78; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 25.8 secs
Davidson diagonalization with overlap
ethr = 2.53E-11, avg # of iterations = 10.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7543
OSCDFT: eigenvalue
OSCDFT: 0.0045 0.2343 0.2343 0.3062 0.9749
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6553 -0.7554 0.0000 0.0000
OSCDFT: -0.0000 -0.7554 0.6553 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9749 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2343 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2343 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3062 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0418
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2186 0.2186 0.2928 0.3116
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6257 -0.7801 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7801 0.6257 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3116 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2186 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2186 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2928 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -8.9392518E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1263350E+00
OSCDFT: updated multipliers
OSCDFT: -1.1267820E+00
OSCDFT: convergence test of 8.9392518E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 8.9392518E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 26.2 secs
total energy = -722.43564566 Ry
estimated scf accuracy < 0.00002101 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.61 Bohr mag/cell
iteration # 79 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 79; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 26.2 secs
Davidson diagonalization with overlap
ethr = 2.53E-11, avg # of iterations = 9.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7534
OSCDFT: eigenvalue
OSCDFT: 0.0046 0.2344 0.2344 0.3063 0.9737
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6302 -0.7764 0.0000 0.0000
OSCDFT: -0.0000 -0.7764 0.6302 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9737 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2344 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2344 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3063 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0046
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0420
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2187 0.2187 0.2929 0.3117
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6623 0.7492 -0.0000 -0.0000
OSCDFT: -0.0000 0.7492 -0.6623 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3117 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2187 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2187 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.1309459E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1267820E+00
OSCDFT: updated multipliers
OSCDFT: -1.1278475E+00
OSCDFT: convergence test of 2.1309459E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.1309459E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 26.6 secs
total energy = -722.43504183 Ry
estimated scf accuracy < 0.00000001 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.60 Bohr mag/cell
iteration # 80 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 80; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 26.6 secs
Davidson diagonalization with overlap
ethr = 1.50E-11, avg # of iterations = 7.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7542
OSCDFT: eigenvalue
OSCDFT: 0.0046 0.2344 0.2344 0.3063 0.9744
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6347 -0.7727 0.0000 0.0000
OSCDFT: -0.0000 -0.7727 0.6347 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9744 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2344 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2344 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3063 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0046
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0421
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2187 0.2187 0.2929 0.3117
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6556 0.7551 -0.0000 -0.0000
OSCDFT: -0.0000 0.7551 -0.6556 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3117 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2187 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2187 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.3593370E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1278475E+00
OSCDFT: updated multipliers
OSCDFT: -1.1285271E+00
OSCDFT: convergence test of 1.3593370E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.3593370E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 27.0 secs
total energy = -722.43541672 Ry
estimated scf accuracy < 0.00000946 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 81 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 81; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 27.0 secs
Davidson diagonalization with overlap
ethr = 1.50E-11, avg # of iterations = 7.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7546
OSCDFT: eigenvalue
OSCDFT: 0.0045 0.2344 0.2344 0.3063 0.9750
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6333 -0.7739 0.0000 0.0000
OSCDFT: -0.0000 -0.7739 0.6333 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9750 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2344 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2344 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3063 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0419
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2187 0.2187 0.2929 0.3117
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6522 -0.7581 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7581 0.6522 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3117 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2187 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2187 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -7.6907424E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1285271E+00
OSCDFT: updated multipliers
OSCDFT: -1.1289117E+00
OSCDFT: convergence test of 7.6907424E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 7.6907424E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 27.4 secs
total energy = -722.43570413 Ry
estimated scf accuracy < 0.00000524 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 82 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 82; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 27.4 secs
Davidson diagonalization with overlap
ethr = 1.50E-11, avg # of iterations = 4.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7546
OSCDFT: eigenvalue
OSCDFT: 0.0045 0.2344 0.2344 0.3063 0.9750
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5879 0.8089 0.0000 0.0000
OSCDFT: -0.0000 0.8089 -0.5879 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9750 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2344 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2344 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3063 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0419
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2187 0.2187 0.2929 0.3117
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6479 0.7617 -0.0000 -0.0000
OSCDFT: -0.0000 0.7617 -0.6479 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3117 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2187 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2187 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -7.7551239E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1289117E+00
OSCDFT: updated multipliers
OSCDFT: -1.1292994E+00
OSCDFT: convergence test of 7.7551239E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 7.7551239E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 27.7 secs
total energy = -722.43570029 Ry
estimated scf accuracy < 0.00000648 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 83 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 83; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 27.7 secs
Davidson diagonalization with overlap
ethr = 1.50E-11, avg # of iterations = 7.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7545
OSCDFT: eigenvalue
OSCDFT: 0.0045 0.2343 0.2343 0.3062 0.9751
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6199 -0.7847 0.0000 0.0000
OSCDFT: -0.0000 -0.7847 0.6199 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9751 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2343 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2343 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3062 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0417
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2186 0.2186 0.2928 0.3116
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6277 -0.7784 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7784 0.6277 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3116 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2186 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2186 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2928 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -6.8416938E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1292994E+00
OSCDFT: updated multipliers
OSCDFT: -1.1296415E+00
OSCDFT: convergence test of 6.8416938E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 6.8416938E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 28.1 secs
total energy = -722.43574452 Ry
estimated scf accuracy < 0.00000110 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.60 Bohr mag/cell
iteration # 84 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 84; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 28.1 secs
Davidson diagonalization with overlap
ethr = 1.50E-11, avg # of iterations = 6.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7542
OSCDFT: eigenvalue
OSCDFT: 0.0045 0.2343 0.2343 0.3062 0.9750
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6793 0.7339 0.0000 0.0000
OSCDFT: -0.0000 0.7339 -0.6793 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9750 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2343 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2343 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3062 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0416
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2186 0.2186 0.2928 0.3116
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6800 0.7332 -0.0000 -0.0000
OSCDFT: -0.0000 0.7332 -0.6800 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3116 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2186 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2186 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2928 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -8.3137863E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1296415E+00
OSCDFT: updated multipliers
OSCDFT: -1.1300572E+00
OSCDFT: convergence test of 8.3137863E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 8.3137863E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.211) charge= 8.4532 magn= 0.1718
atom 2 (R=0.211) charge= 8.5962 magn= 0.6302
atom 3 (R=0.211) charge= 8.4354 magn= 0.0913
atom 4 (R=0.211) charge= 8.4354 magn= 0.0913
atom 5 (R=0.211) charge= 5.4754 magn= -0.0093
atom 6 (R=0.211) charge= 5.4676 magn= -0.0801
atom 7 (R=0.211) charge= 5.4821 magn= -0.0293
atom 8 (R=0.211) charge= 5.4757 magn= -0.0133
atom 9 (R=0.211) charge= 5.4821 magn= -0.0293
atom 10 (R=0.211) charge= 5.4757 magn= -0.0133
atom 11 (R=0.211) charge= 5.4676 magn= -0.0801
atom 12 (R=0.211) charge= 5.4754 magn= -0.0093
total cpu time spent up to now is 28.5 secs
End of self-consistent calculation
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7540
OSCDFT: eigenvalue
OSCDFT: 0.0045 0.2343 0.2343 0.3062 0.9748
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7248 0.6889 0.0000 0.0000
OSCDFT: -0.0000 0.6889 -0.7248 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9748 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2343 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2343 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3062 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0416
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2186 0.2186 0.2928 0.3116
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6947 0.7193 -0.0000 -0.0000
OSCDFT: -0.0000 0.7193 -0.6947 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3116 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2186 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2186 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2928 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-49.3472 -49.3321 -49.2730 -47.2638 -25.7154 -25.7154 -25.6901 -25.6901
-25.5979 -25.5979 -25.4466 -25.3016 -25.1709 -23.7735 -23.7735 -23.2413
-13.0040 -9.8366 -9.2677 -9.0715 -8.8385 -8.6784 -8.4907 -8.0094
-1.4628 3.6855 3.7880 3.7880 3.8745 4.3478 4.3478 4.4210
5.5061 5.5061 5.6160 5.9514 5.9514 6.5231 6.5673 6.5673
6.7053 7.2330 7.2330 7.2928 7.4259 7.4259 7.9913 7.9913
8.9983 9.0215 9.3140 9.5235 10.9105 11.0742 11.0742 11.3223
11.3223 11.5341 11.5341
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-49.1876 -49.1848 -49.0049 -46.3508 -25.5323 -25.5323 -25.5061 -25.5061
-25.3747 -25.2770 -25.2770 -25.2421 -25.0967 -23.2172 -23.2172 -21.8957
-9.8776 -9.2945 -9.1538 -8.8645 -8.7145 -8.5510 -8.4170 -8.0546
3.6923 3.8190 3.8190 3.8759 4.2278 4.3495 4.3495 4.3678
5.5248 5.5248 5.7605 5.9400 5.9400 6.4438 6.5731 6.5731
6.6514 7.1760 7.2300 7.2300 7.3998 7.3998 7.9550 7.9550
9.4217 9.6058 10.0165 11.1959 11.1959 11.3894 11.3894 11.4505
11.6217 11.6217 12.1901
the Fermi energy is 9.0098 ev
! total energy = -722.43567232 Ry
estimated scf accuracy < 0.00000021 Ry
smearing contrib. (-TS) = -0.00562007 Ry
internal energy E=F+TS = -722.43005225 Ry
OSCDFT energy = 1.10270983 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.60 Bohr mag/cell
convergence has been achieved in 84 iterations
OSCDFT DEBUG: oscdft_new_ns from oscdft_get_forces
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.02095130
atom 4 type 1 force = 0.00000000 0.00000000 -0.02095130
atom 5 type 3 force = 0.00000000 0.00000000 -0.22344563
atom 6 type 3 force = 0.00000000 0.00000000 -0.14554080
atom 7 type 3 force = 0.00000000 0.00000000 -0.24606793
atom 8 type 3 force = 0.00000000 0.00000000 -0.21969446
atom 9 type 3 force = 0.00000000 0.00000000 0.24606793
atom 10 type 3 force = 0.00000000 0.00000000 0.21969446
atom 11 type 3 force = 0.00000000 0.00000000 0.14554080
atom 12 type 3 force = 0.00000000 0.00000000 0.22344563
OS-CDFT contribution to forces:
atom 1 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 oscdft force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 oscdft force = 0.00000000 0.00000000 -0.00002777
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00002777
atom 5 type 3 oscdft force = 0.00000000 0.00000000 0.00000103
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00132018
atom 7 type 3 oscdft force = 0.00000000 0.00000000 -0.00158303
atom 8 type 3 oscdft force = 0.00000000 0.00000000 0.00000448
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00158303
atom 10 type 3 oscdft force = 0.00000000 0.00000000 -0.00000448
atom 11 type 3 oscdft force = 0.00000000 0.00000000 -0.00132018
atom 12 type 3 oscdft force = 0.00000000 0.00000000 -0.00000103
Total force = 0.600607 Total SCF correction = 0.001919
Damped Dynamics Calculation
Entering Dynamics: iteration = 1
ATOMIC_POSITIONS (angstrom)
Ti 0.0000000000 0.0000000000 -0.0000000000
Ti1 1.8900000000 1.8900000000 4.7550000000
Ti 0.0000000000 1.8900000000 2.3823656636
Ti 1.8900000000 0.0000000000 7.1276343364
O 0.0000000000 0.0000000000 1.9261877044
O 1.8900000000 1.8900000000 6.6992800713
O 0.0000000000 1.8900000000 4.2984339747
O 1.8900000000 0.0000000000 9.0595588637
O 1.8900000000 0.0000000000 5.2115660253
O 0.0000000000 1.8900000000 0.4504411363
O 1.8900000000 1.8900000000 2.8107199287
O 0.0000000000 0.0000000000 7.5838122956
Writing config-only to output data dir ./anatase.save/
NEW-OLD atomic charge density approx. for the potential
Generating pointlists ...
total cpu time spent up to now is 28.8 secs
per-process dynamical memory: 97.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 1; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 28.8 secs
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 15.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7843
OSCDFT: eigenvalue
OSCDFT: 0.0065 0.2501 0.2501 0.3170 0.9606
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6978 0.7163 0.0000 0.0000
OSCDFT: -0.0000 0.7163 -0.6978 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9606 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2501 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2501 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3170 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0065
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0942
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2340 0.2340 0.3021 0.3240
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6654 0.7465 -0.0000 -0.0000
OSCDFT: -0.0000 0.7465 -0.6654 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3240 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2340 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2340 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3021 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.5213560E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1300572E+00
OSCDFT: updated multipliers
OSCDFT: -1.1376640E+00
OSCDFT: convergence test of 1.5213560E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.5213560E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 29.3 secs
total energy = -722.55502549 Ry
estimated scf accuracy < 0.04657785 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.82 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 2; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 29.3 secs
Davidson diagonalization with overlap
ethr = 4.80E-05, avg # of iterations = 3.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8203
OSCDFT: eigenvalue
OSCDFT: 0.0117 0.2529 0.2529 0.3160 0.9868
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6676 0.7445 0.0000 0.0000
OSCDFT: -0.0000 0.7445 -0.6676 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9868 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2529 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2529 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3160 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0117
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1001
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2365 0.2365 0.3011 0.3259
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6415 -0.7671 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7671 0.6415 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3259 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2365 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2365 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3011 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.1038876E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1376640E+00
OSCDFT: updated multipliers
OSCDFT: -1.1321446E+00
OSCDFT: convergence test of 1.1038876E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.1038876E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 29.6 secs
total energy = -722.57114640 Ry
estimated scf accuracy < 0.12523439 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.20 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 3; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 29.6 secs
Davidson diagonalization with overlap
ethr = 4.80E-05, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8369
OSCDFT: eigenvalue
OSCDFT: 0.0004 0.2498 0.2498 0.3141 1.0227
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6456 -0.7637 0.0000 0.0000
OSCDFT: -0.0000 -0.7637 0.6456 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 1.0227 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2498 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2498 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3141 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0004
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0923
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2340 0.2340 0.2996 0.3246
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.5997 -0.8002 -0.0000 -0.0000
OSCDFT: -0.0000 -0.8002 0.5997 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3246 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2340 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2340 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2996 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 4.6924516E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1321446E+00
OSCDFT: updated multipliers
OSCDFT: -1.1086823E+00
OSCDFT: convergence test of 4.6924516E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.6924516E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 29.9 secs
total energy = -722.59269886 Ry
estimated scf accuracy < 0.00530529 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 4; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 29.9 secs
Davidson diagonalization with overlap
ethr = 5.47E-06, avg # of iterations = 7.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7731
OSCDFT: eigenvalue
OSCDFT: 0.0077 0.2475 0.2475 0.3126 0.9578
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5544 0.8322 0.0000 0.0000
OSCDFT: -0.0000 0.8322 -0.5544 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9578 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2475 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2475 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3126 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0077
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0844
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2319 0.2319 0.2980 0.3226
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6470 0.7625 -0.0000 -0.0000
OSCDFT: -0.0000 0.7625 -0.6470 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3226 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2319 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2319 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2980 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.8041103E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1086823E+00
OSCDFT: updated multipliers
OSCDFT: -1.1177029E+00
OSCDFT: convergence test of 1.8041103E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.8041103E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 30.2 secs
total energy = -722.56124786 Ry
estimated scf accuracy < 0.00408964 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.67 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 5; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 30.2 secs
Davidson diagonalization with overlap
ethr = 4.22E-06, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7813
OSCDFT: eigenvalue
OSCDFT: 0.0062 0.2475 0.2475 0.3117 0.9684
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6906 0.7232 0.0000 0.0000
OSCDFT: -0.0000 0.7232 -0.6906 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9684 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2475 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2475 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3117 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0062
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0836
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2319 0.2319 0.2972 0.3226
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6965 0.7176 -0.0000 -0.0000
OSCDFT: -0.0000 0.7176 -0.6965 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3226 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2319 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2319 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2972 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -7.3922044E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1177029E+00
OSCDFT: updated multipliers
OSCDFT: -1.1213990E+00
OSCDFT: convergence test of 7.3922044E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 7.3922044E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 30.6 secs
total energy = -722.56642463 Ry
estimated scf accuracy < 0.00080276 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.61 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 6; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 30.6 secs
Davidson diagonalization with overlap
ethr = 8.28E-07, avg # of iterations = 3.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7801
OSCDFT: eigenvalue
OSCDFT: 0.0067 0.2469 0.2469 0.3111 0.9685
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5243 0.8515 0.0000 0.0000
OSCDFT: -0.0000 0.8515 -0.5243 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9685 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2469 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2469 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3111 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0067
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0827
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2315 0.2315 0.2967 0.3230
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6379 -0.7701 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7701 0.6379 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3230 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2315 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2315 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2967 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -7.3438312E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1213990E+00
OSCDFT: updated multipliers
OSCDFT: -1.1250709E+00
OSCDFT: convergence test of 7.3438312E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 7.3438312E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 30.9 secs
total energy = -722.56662041 Ry
estimated scf accuracy < 0.00077702 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 7; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 30.9 secs
Davidson diagonalization with overlap
ethr = 8.01E-07, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7818
OSCDFT: eigenvalue
OSCDFT: 0.0062 0.2466 0.2466 0.3109 0.9716
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6672 0.7449 0.0000 0.0000
OSCDFT: -0.0000 0.7449 -0.6672 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9716 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2466 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2466 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3109 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0062
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0820
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2312 0.2312 0.2965 0.3231
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6268 -0.7792 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7792 0.6268 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3231 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2312 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2312 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2965 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -4.1786105E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1250709E+00
OSCDFT: updated multipliers
OSCDFT: -1.1271602E+00
OSCDFT: convergence test of 4.1786105E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.1786105E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 31.2 secs
total energy = -722.56819951 Ry
estimated scf accuracy < 0.00029957 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 8; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 31.2 secs
Davidson diagonalization with overlap
ethr = 3.09E-07, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7805
OSCDFT: eigenvalue
OSCDFT: 0.0059 0.2463 0.2463 0.3107 0.9713
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6930 0.7210 0.0000 0.0000
OSCDFT: -0.0000 0.7210 -0.6930 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9713 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2463 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2463 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3107 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0059
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0814
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2310 0.2310 0.2964 0.3230
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6572 0.7537 -0.0000 -0.0000
OSCDFT: -0.0000 0.7537 -0.6572 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3230 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2310 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2310 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2964 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -4.4970338E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1271602E+00
OSCDFT: updated multipliers
OSCDFT: -1.1294087E+00
OSCDFT: convergence test of 4.4970338E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.4970338E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 31.5 secs
total energy = -722.56807982 Ry
estimated scf accuracy < 0.00013336 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.62 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 9; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 31.5 secs
Davidson diagonalization with overlap
ethr = 1.37E-07, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7782
OSCDFT: eigenvalue
OSCDFT: 0.0068 0.2463 0.2463 0.3107 0.9682
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5768 0.8169 0.0000 0.0000
OSCDFT: -0.0000 0.8169 -0.5768 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9682 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2463 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2463 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3107 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0068
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0817
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2310 0.2310 0.2964 0.3232
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6014 -0.7989 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7989 0.6014 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3232 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2310 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2310 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2964 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -7.6372062E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1294087E+00
OSCDFT: updated multipliers
OSCDFT: -1.1332273E+00
OSCDFT: convergence test of 7.6372062E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 7.6372062E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 31.8 secs
total energy = -722.56655815 Ry
estimated scf accuracy < 0.00045678 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 10; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 31.8 secs
Davidson diagonalization with overlap
ethr = 1.37E-07, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7817
OSCDFT: eigenvalue
OSCDFT: 0.0060 0.2461 0.2461 0.3107 0.9728
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6750 0.7378 0.0000 0.0000
OSCDFT: -0.0000 0.7378 -0.6750 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9728 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2461 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2461 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3107 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0060
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0814
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2309 0.2309 0.2963 0.3232
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6920 0.7219 -0.0000 -0.0000
OSCDFT: -0.0000 0.7219 -0.6920 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3232 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2309 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2309 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2963 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -3.0003119E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1332273E+00
OSCDFT: updated multipliers
OSCDFT: -1.1347275E+00
OSCDFT: convergence test of 3.0003119E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.0003119E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 32.1 secs
total energy = -722.56881734 Ry
estimated scf accuracy < 0.00009328 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 11 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 11; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 32.1 secs
Davidson diagonalization with overlap
ethr = 9.62E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7799
OSCDFT: eigenvalue
OSCDFT: 0.0060 0.2459 0.2459 0.3105 0.9717
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6287 0.7776 0.0000 0.0000
OSCDFT: -0.0000 0.7776 -0.6287 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9717 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2459 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2459 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3105 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0060
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0809
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2308 0.2308 0.2962 0.3231
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6089 -0.7932 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7932 0.6089 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3231 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2308 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2308 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2962 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -4.0663189E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1347275E+00
OSCDFT: updated multipliers
OSCDFT: -1.1367606E+00
OSCDFT: convergence test of 4.0663189E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.0663189E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 32.4 secs
total energy = -722.56830333 Ry
estimated scf accuracy < 0.00001827 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.61 Bohr mag/cell
iteration # 12 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 12; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 32.4 secs
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7785
OSCDFT: eigenvalue
OSCDFT: 0.0062 0.2458 0.2458 0.3105 0.9701
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7559 0.6547 0.0000 0.0000
OSCDFT: -0.0000 0.6547 -0.7559 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9701 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2458 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2458 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3105 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0062
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0809
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2308 0.2308 0.2962 0.3231
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6651 0.7467 -0.0000 -0.0000
OSCDFT: -0.0000 0.7467 -0.6651 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3231 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2308 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2308 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2962 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -5.6551035E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1367606E+00
OSCDFT: updated multipliers
OSCDFT: -1.1395882E+00
OSCDFT: convergence test of 5.6551035E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 5.6551035E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 32.8 secs
total energy = -722.56752442 Ry
estimated scf accuracy < 0.00005503 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 13 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 13; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 32.8 secs
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7801
OSCDFT: eigenvalue
OSCDFT: 0.0060 0.2457 0.2457 0.3105 0.9723
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6578 0.7532 0.0000 0.0000
OSCDFT: -0.0000 0.7532 -0.6578 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9723 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2457 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2457 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3105 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0060
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0806
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2307 0.2307 0.2962 0.3231
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6785 0.7346 -0.0000 -0.0000
OSCDFT: -0.0000 0.7346 -0.6785 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3231 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2307 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2307 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2962 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -3.5263368E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1395882E+00
OSCDFT: updated multipliers
OSCDFT: -1.1413513E+00
OSCDFT: convergence test of 3.5263368E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.5263368E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 33.1 secs
total energy = -722.56855486 Ry
estimated scf accuracy < 0.00005569 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 14 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 14; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 33.1 secs
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7803
OSCDFT: eigenvalue
OSCDFT: 0.0059 0.2456 0.2456 0.3104 0.9727
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7665 0.6423 0.0000 0.0000
OSCDFT: -0.0000 0.6423 -0.7665 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9727 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2456 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2456 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3104 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0059
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0804
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2306 0.2306 0.2962 0.3230
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6511 0.7590 -0.0000 -0.0000
OSCDFT: -0.0000 0.7590 -0.6511 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3230 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2306 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2306 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2962 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -3.0851479E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1413513E+00
OSCDFT: updated multipliers
OSCDFT: -1.1428939E+00
OSCDFT: convergence test of 3.0851479E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.0851479E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 33.4 secs
total energy = -722.56877122 Ry
estimated scf accuracy < 0.00006042 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 15 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 15; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 33.4 secs
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7808
OSCDFT: eigenvalue
OSCDFT: 0.0060 0.2456 0.2456 0.3105 0.9731
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.5898 -0.8076 0.0000 0.0000
OSCDFT: -0.0000 -0.8076 0.5898 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9731 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2456 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2456 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3105 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0060
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0805
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2306 0.2306 0.2962 0.3231
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6733 0.7394 -0.0000 -0.0000
OSCDFT: -0.0000 0.7394 -0.6733 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3231 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2306 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2306 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2962 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.6868172E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1428939E+00
OSCDFT: updated multipliers
OSCDFT: -1.1442373E+00
OSCDFT: convergence test of 2.6868172E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.6868172E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 33.7 secs
total energy = -722.56895803 Ry
estimated scf accuracy < 0.00035304 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.57 Bohr mag/cell
iteration # 16 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 16; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 33.7 secs
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7821
OSCDFT: eigenvalue
OSCDFT: 0.0057 0.2455 0.2455 0.3104 0.9750
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6739 0.7389 0.0000 0.0000
OSCDFT: -0.0000 0.7389 -0.6739 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9750 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2455 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2455 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3104 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0057
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0803
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2305 0.2305 0.2962 0.3230
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6543 0.7562 -0.0000 -0.0000
OSCDFT: -0.0000 0.7562 -0.6543 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3230 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2305 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2305 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2962 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -8.3410984E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1442373E+00
OSCDFT: updated multipliers
OSCDFT: -1.1446544E+00
OSCDFT: convergence test of 8.3410984E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 8.3410984E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 34.0 secs
total energy = -722.56985861 Ry
estimated scf accuracy < 0.00021162 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.57 Bohr mag/cell
iteration # 17 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 17; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 34.0 secs
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7815
OSCDFT: eigenvalue
OSCDFT: 0.0057 0.2454 0.2454 0.3104 0.9745
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6456 0.7637 0.0000 0.0000
OSCDFT: -0.0000 0.7637 -0.6456 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9745 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2454 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2454 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3104 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0057
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0801
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2305 0.2305 0.2961 0.3230
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6411 -0.7675 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7675 0.6411 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3230 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2305 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2305 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2961 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.3129467E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1446544E+00
OSCDFT: updated multipliers
OSCDFT: -1.1453108E+00
OSCDFT: convergence test of 1.3129467E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.3129467E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 34.3 secs
total energy = -722.56962300 Ry
estimated scf accuracy < 0.00013434 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 18 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 18; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 34.3 secs
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7810
OSCDFT: eigenvalue
OSCDFT: 0.0057 0.2454 0.2454 0.3104 0.9742
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7070 0.7072 0.0000 0.0000
OSCDFT: -0.0000 0.7072 -0.7070 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9742 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2454 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2454 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3104 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0057
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0799
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2304 0.2304 0.2961 0.3229
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.5984 -0.8012 -0.0000 -0.0000
OSCDFT: -0.0000 -0.8012 0.5984 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3229 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2304 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2304 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2961 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.6452257E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1453108E+00
OSCDFT: updated multipliers
OSCDFT: -1.1461335E+00
OSCDFT: convergence test of 1.6452257E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.6452257E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 34.6 secs
total energy = -722.56946119 Ry
estimated scf accuracy < 0.00009577 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 19 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 19; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 34.6 secs
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7809
OSCDFT: eigenvalue
OSCDFT: 0.0058 0.2454 0.2454 0.3104 0.9741
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6383 0.7698 0.0000 0.0000
OSCDFT: -0.0000 0.7698 -0.6383 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9741 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2454 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2454 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3104 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0058
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0798
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2304 0.2304 0.2961 0.3229
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6541 0.7564 -0.0000 -0.0000
OSCDFT: -0.0000 0.7564 -0.6541 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3229 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2304 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2304 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2961 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.7448195E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1461335E+00
OSCDFT: updated multipliers
OSCDFT: -1.1470059E+00
OSCDFT: convergence test of 1.7448195E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.7448195E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 34.9 secs
total energy = -722.56941007 Ry
estimated scf accuracy < 0.00016249 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.57 Bohr mag/cell
iteration # 20 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 20; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 34.9 secs
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7813
OSCDFT: eigenvalue
OSCDFT: 0.0057 0.2453 0.2453 0.3104 0.9746
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6859 0.7277 0.0000 0.0000
OSCDFT: -0.0000 0.7277 -0.6859 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9746 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3104 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0057
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0797
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2304 0.2304 0.2961 0.3229
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6724 0.7401 -0.0000 -0.0000
OSCDFT: -0.0000 0.7401 -0.6724 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3229 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2304 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2304 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2961 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.1740226E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1470059E+00
OSCDFT: updated multipliers
OSCDFT: -1.1475929E+00
OSCDFT: convergence test of 1.1740226E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.1740226E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 35.2 secs
total energy = -722.56968388 Ry
estimated scf accuracy < 0.00015276 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.57 Bohr mag/cell
iteration # 21 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 21; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 35.2 secs
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7812
OSCDFT: eigenvalue
OSCDFT: 0.0056 0.2453 0.2453 0.3103 0.9747
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6415 -0.7671 0.0000 0.0000
OSCDFT: -0.0000 -0.7671 0.6415 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9747 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3103 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0056
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0795
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2303 0.2303 0.2961 0.3228
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.7059 0.7084 -0.0000 -0.0000
OSCDFT: -0.0000 0.7084 -0.7059 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3228 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2303 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2303 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2961 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.0926974E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1475929E+00
OSCDFT: updated multipliers
OSCDFT: -1.1481392E+00
OSCDFT: convergence test of 1.0926974E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.0926974E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 35.5 secs
total energy = -722.56972306 Ry
estimated scf accuracy < 0.00007937 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 22 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 22; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 35.5 secs
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7808
OSCDFT: eigenvalue
OSCDFT: 0.0057 0.2452 0.2452 0.3103 0.9743
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.5924 -0.8057 0.0000 0.0000
OSCDFT: -0.0000 -0.8057 0.5924 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9743 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2452 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2452 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3103 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0057
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0795
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2303 0.2303 0.2961 0.3228
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6216 -0.7833 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7833 0.6216 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3228 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2303 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2303 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2961 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.4674025E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1481392E+00
OSCDFT: updated multipliers
OSCDFT: -1.1488729E+00
OSCDFT: convergence test of 1.4674025E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.4674025E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 35.8 secs
total energy = -722.56953841 Ry
estimated scf accuracy < 0.00008611 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.57 Bohr mag/cell
iteration # 23 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 23; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 35.8 secs
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7808
OSCDFT: eigenvalue
OSCDFT: 0.0056 0.2452 0.2452 0.3103 0.9745
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6341 0.7732 0.0000 0.0000
OSCDFT: -0.0000 0.7732 -0.6341 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9745 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2452 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2452 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3103 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0056
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0794
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2302 0.2302 0.2961 0.3228
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6832 0.7302 -0.0000 -0.0000
OSCDFT: -0.0000 0.7302 -0.6832 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3228 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2302 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2302 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2961 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.3053439E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1488729E+00
OSCDFT: updated multipliers
OSCDFT: -1.1495256E+00
OSCDFT: convergence test of 1.3053439E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.3053439E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 36.1 secs
total energy = -722.56961291 Ry
estimated scf accuracy < 0.00007964 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.57 Bohr mag/cell
iteration # 24 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 24; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 36.1 secs
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7804
OSCDFT: eigenvalue
OSCDFT: 0.0056 0.2450 0.2450 0.3102 0.9745
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5852 0.8109 0.0000 0.0000
OSCDFT: -0.0000 0.8109 -0.5852 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9745 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2450 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2450 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3102 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0056
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0789
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2301 0.2301 0.2960 0.3227
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6806 0.7327 -0.0000 -0.0000
OSCDFT: -0.0000 0.7327 -0.6806 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3227 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2301 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2301 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2960 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.2618183E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1495256E+00
OSCDFT: updated multipliers
OSCDFT: -1.1501565E+00
OSCDFT: convergence test of 1.2618183E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.2618183E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 36.4 secs
total energy = -722.56963330 Ry
estimated scf accuracy < 0.00001609 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 25 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 25; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 36.4 secs
Davidson diagonalization with overlap
ethr = 1.66E-08, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7798
OSCDFT: eigenvalue
OSCDFT: 0.0056 0.2450 0.2450 0.3102 0.9740
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6536 0.7568 0.0000 0.0000
OSCDFT: -0.0000 0.7568 -0.6536 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9740 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2450 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2450 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3102 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0056
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0787
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2300 0.2300 0.2960 0.3227
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6473 0.7622 -0.0000 -0.0000
OSCDFT: -0.0000 0.7622 -0.6473 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3227 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2300 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2300 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2960 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.8336792E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1501565E+00
OSCDFT: updated multipliers
OSCDFT: -1.1510733E+00
OSCDFT: convergence test of 1.8336792E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.8336792E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 36.8 secs
total energy = -722.56935372 Ry
estimated scf accuracy < 0.00000101 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 26 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 26; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 36.8 secs
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7795
OSCDFT: eigenvalue
OSCDFT: 0.0057 0.2450 0.2450 0.3102 0.9737
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6595 -0.7517 0.0000 0.0000
OSCDFT: -0.0000 -0.7517 0.6595 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9737 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2450 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2450 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3102 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0057
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0786
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2300 0.2300 0.2960 0.3226
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6444 0.7647 -0.0000 -0.0000
OSCDFT: -0.0000 0.7647 -0.6444 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3226 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2300 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2300 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2960 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.0843598E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1510733E+00
OSCDFT: updated multipliers
OSCDFT: -1.1521155E+00
OSCDFT: convergence test of 2.0843598E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.0843598E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 37.1 secs
total energy = -722.56923013 Ry
estimated scf accuracy < 0.00001474 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 27 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 27; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 37.1 secs
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7800
OSCDFT: eigenvalue
OSCDFT: 0.0056 0.2449 0.2449 0.3102 0.9743
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6653 0.7466 0.0000 0.0000
OSCDFT: -0.0000 0.7466 -0.6653 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9743 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2449 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2449 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3102 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0056
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0786
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2300 0.2300 0.2960 0.3226
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6659 0.7461 -0.0000 -0.0000
OSCDFT: -0.0000 0.7461 -0.6659 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3226 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2300 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2300 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2960 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.4595076E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1521155E+00
OSCDFT: updated multipliers
OSCDFT: -1.1528453E+00
OSCDFT: convergence test of 1.4595076E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.4595076E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 37.4 secs
total energy = -722.56953298 Ry
estimated scf accuracy < 0.00004197 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.57 Bohr mag/cell
iteration # 28 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 28; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 37.4 secs
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7804
OSCDFT: eigenvalue
OSCDFT: 0.0055 0.2449 0.2449 0.3102 0.9749
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7057 0.7085 0.0000 0.0000
OSCDFT: -0.0000 0.7085 -0.7057 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9749 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2449 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2449 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3102 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0055
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0786
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2300 0.2300 0.2960 0.3226
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6248 -0.7808 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7808 0.6248 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3226 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2300 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2300 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2960 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -9.3076153E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1528453E+00
OSCDFT: updated multipliers
OSCDFT: -1.1533107E+00
OSCDFT: convergence test of 9.3076153E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 9.3076153E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 37.7 secs
total energy = -722.56978985 Ry
estimated scf accuracy < 0.00003925 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.57 Bohr mag/cell
iteration # 29 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 29; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 37.7 secs
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7804
OSCDFT: eigenvalue
OSCDFT: 0.0055 0.2449 0.2449 0.3102 0.9749
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7264 0.6873 0.0000 0.0000
OSCDFT: -0.0000 0.6873 -0.7264 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9749 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2449 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2449 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3102 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0055
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0785
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2300 0.2300 0.2960 0.3226
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6557 -0.7551 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7551 0.6557 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3226 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2300 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2300 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2960 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -8.5679491E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1533107E+00
OSCDFT: updated multipliers
OSCDFT: -1.1537391E+00
OSCDFT: convergence test of 8.5679491E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 8.5679491E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 38.0 secs
total energy = -722.56982340 Ry
estimated scf accuracy < 0.00003719 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.57 Bohr mag/cell
iteration # 30 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 30; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 38.0 secs
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7800
OSCDFT: eigenvalue
OSCDFT: 0.0055 0.2447 0.2447 0.3101 0.9750
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6770 -0.7360 0.0000 0.0000
OSCDFT: -0.0000 -0.7360 0.6770 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9750 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2447 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2447 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3101 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0055
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0781
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2298 0.2298 0.2959 0.3225
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.7033 0.7109 -0.0000 -0.0000
OSCDFT: -0.0000 0.7109 -0.7033 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3225 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2298 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2298 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2959 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -8.2392989E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1537391E+00
OSCDFT: updated multipliers
OSCDFT: -1.1541510E+00
OSCDFT: convergence test of 8.2392989E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 8.2392989E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 38.4 secs
total energy = -722.56983937 Ry
estimated scf accuracy < 0.00000276 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 31 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 31; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 38.4 secs
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 4.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7793
OSCDFT: eigenvalue
OSCDFT: 0.0055 0.2447 0.2447 0.3100 0.9744
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5654 0.8248 0.0000 0.0000
OSCDFT: -0.0000 0.8248 -0.5654 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9744 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2447 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2447 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3100 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0055
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0779
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2298 0.2298 0.2959 0.3224
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6665 0.7455 -0.0000 -0.0000
OSCDFT: -0.0000 0.7455 -0.6665 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3224 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2298 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2298 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2959 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.3799848E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1541510E+00
OSCDFT: updated multipliers
OSCDFT: -1.1548410E+00
OSCDFT: convergence test of 1.3799848E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.3799848E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 38.7 secs
total energy = -722.56956777 Ry
estimated scf accuracy < 0.00000594 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 32 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 32; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 38.7 secs
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 3.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7790
OSCDFT: eigenvalue
OSCDFT: 0.0056 0.2447 0.2447 0.3100 0.9740
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7340 0.6791 0.0000 0.0000
OSCDFT: -0.0000 0.6791 -0.7340 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9740 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2447 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2447 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3100 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0056
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0779
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2298 0.2298 0.2959 0.3224
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6375 0.7704 -0.0000 -0.0000
OSCDFT: -0.0000 0.7704 -0.6375 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3224 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2298 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2298 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2959 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.8261814E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1548410E+00
OSCDFT: updated multipliers
OSCDFT: -1.1557541E+00
OSCDFT: convergence test of 1.8261814E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.8261814E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 39.0 secs
total energy = -722.56934918 Ry
estimated scf accuracy < 0.00000086 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
iteration # 33 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 33; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 39.0 secs
Davidson diagonalization with overlap
ethr = 8.90E-10, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7795
OSCDFT: eigenvalue
OSCDFT: 0.0055 0.2447 0.2447 0.3100 0.9746
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6983 -0.7158 0.0000 0.0000
OSCDFT: -0.0000 -0.7158 0.6983 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9746 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2447 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2447 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3100 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0055
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0779
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2298 0.2298 0.2959 0.3224
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6202 -0.7844 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7844 0.6202 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3224 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2298 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2298 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2959 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.2302569E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1557541E+00
OSCDFT: updated multipliers
OSCDFT: -1.1563692E+00
OSCDFT: convergence test of 1.2302569E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.2302569E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 39.3 secs
total energy = -722.56963951 Ry
estimated scf accuracy < 0.00000782 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.57 Bohr mag/cell
iteration # 34 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 34; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 39.3 secs
Davidson diagonalization with overlap
ethr = 8.90E-10, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7801
OSCDFT: eigenvalue
OSCDFT: 0.0055 0.2447 0.2447 0.3101 0.9750
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.5709 -0.8210 0.0000 0.0000
OSCDFT: -0.0000 -0.8210 0.5709 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9750 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2447 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2447 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3101 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0055
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0780
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2298 0.2298 0.2959 0.3225
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6347 -0.7728 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7728 0.6347 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3225 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2298 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2298 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2959 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -7.9030261E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1563692E+00
OSCDFT: updated multipliers
OSCDFT: -1.1567644E+00
OSCDFT: convergence test of 7.9030261E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 7.9030261E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 39.6 secs
total energy = -722.56985897 Ry
estimated scf accuracy < 0.00005548 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.57 Bohr mag/cell
iteration # 35 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 35; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 39.6 secs
Davidson diagonalization with overlap
ethr = 8.90E-10, avg # of iterations = 5.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7814
OSCDFT: eigenvalue
OSCDFT: 0.0055 0.2449 0.2449 0.3102 0.9758
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7091 0.7052 0.0000 0.0000
OSCDFT: -0.0000 0.7052 -0.7091 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9758 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2449 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2449 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3102 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0055
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0787
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2300 0.2300 0.2960 0.3227
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6758 0.7371 -0.0000 -0.0000
OSCDFT: -0.0000 0.7371 -0.6758 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3227 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2300 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2300 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2960 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.8415397E-05
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1567644E+00
OSCDFT: updated multipliers
OSCDFT: -1.1567552E+00
OSCDFT: convergence test of 1.8415397E-05 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.8415397E-05 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 40.0 secs
total energy = -722.57025875 Ry
estimated scf accuracy < 0.00030039 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.56 Bohr mag/cell
iteration # 36 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 36; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 40.0 secs
Davidson diagonalization with overlap
ethr = 8.90E-10, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7827
OSCDFT: eigenvalue
OSCDFT: 0.0054 0.2449 0.2449 0.3102 0.9772
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.5555 -0.8315 0.0000 0.0000
OSCDFT: -0.0000 -0.8315 0.5555 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9772 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2449 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2449 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3102 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0054
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0787
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2300 0.2300 0.2960 0.3227
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6487 0.7611 -0.0000 -0.0000
OSCDFT: -0.0000 0.7611 -0.6487 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3227 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2300 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2300 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2960 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.4177046E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1567552E+00
OSCDFT: updated multipliers
OSCDFT: -1.1560463E+00
OSCDFT: convergence test of 1.4177046E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.4177046E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 40.3 secs
total energy = -722.57094300 Ry
estimated scf accuracy < 0.00034989 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.55 Bohr mag/cell
iteration # 37 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 37; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 40.3 secs
Davidson diagonalization with overlap
ethr = 8.90E-10, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7829
OSCDFT: eigenvalue
OSCDFT: 0.0054 0.2450 0.2450 0.3102 0.9774
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6245 0.7811 0.0000 0.0000
OSCDFT: -0.0000 0.7811 -0.6245 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9774 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2450 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2450 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3102 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0054
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0788
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2301 0.2301 0.2960 0.3227
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6483 0.7614 -0.0000 -0.0000
OSCDFT: -0.0000 0.7614 -0.6483 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3227 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2301 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2301 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2960 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.5509421E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1560463E+00
OSCDFT: updated multipliers
OSCDFT: -1.1552709E+00
OSCDFT: convergence test of 1.5509421E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.5509421E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 40.6 secs
total energy = -722.57100034 Ry
estimated scf accuracy < 0.00033910 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.55 Bohr mag/cell
iteration # 38 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 38; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 40.6 secs
Davidson diagonalization with overlap
ethr = 8.90E-10, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7825
OSCDFT: eigenvalue
OSCDFT: 0.0053 0.2449 0.2449 0.3102 0.9771
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6724 0.7402 0.0000 0.0000
OSCDFT: -0.0000 0.7402 -0.6724 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9771 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2449 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2449 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3102 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0053
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0787
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2300 0.2300 0.2960 0.3226
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6235 -0.7818 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7818 0.6235 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3226 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2300 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2300 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2960 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.3429585E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1552709E+00
OSCDFT: updated multipliers
OSCDFT: -1.1545994E+00
OSCDFT: convergence test of 1.3429585E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.3429585E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 40.9 secs
total energy = -722.57090041 Ry
estimated scf accuracy < 0.00013618 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.56 Bohr mag/cell
iteration # 39 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 39; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 40.9 secs
Davidson diagonalization with overlap
ethr = 8.90E-10, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7816
OSCDFT: eigenvalue
OSCDFT: 0.0054 0.2449 0.2449 0.3102 0.9761
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6146 -0.7888 0.0000 0.0000
OSCDFT: -0.0000 -0.7888 0.6146 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9761 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2449 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2449 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3102 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0054
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0787
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2300 0.2300 0.2960 0.3226
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6604 0.7509 -0.0000 -0.0000
OSCDFT: -0.0000 0.7509 -0.6604 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3226 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2300 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2300 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2960 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 3.0544205E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1545994E+00
OSCDFT: updated multipliers
OSCDFT: -1.1544467E+00
OSCDFT: convergence test of 3.0544205E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.0544205E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 41.2 secs
total energy = -722.57039346 Ry
estimated scf accuracy < 0.00013092 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.56 Bohr mag/cell
iteration # 40 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 40; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 41.2 secs
Davidson diagonalization with overlap
ethr = 8.90E-10, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7815
OSCDFT: eigenvalue
OSCDFT: 0.0054 0.2449 0.2449 0.3102 0.9760
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6288 0.7776 0.0000 0.0000
OSCDFT: -0.0000 0.7776 -0.6288 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9760 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2449 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2449 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3102 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0054
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0786
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2300 0.2300 0.2960 0.3226
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6265 -0.7794 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7794 0.6265 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3226 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2300 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2300 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2960 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 2.0527772E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1544467E+00
OSCDFT: updated multipliers
OSCDFT: -1.1543440E+00
OSCDFT: convergence test of 2.0527772E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.0527772E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 41.6 secs
total energy = -722.57034385 Ry
estimated scf accuracy < 0.00010534 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.56 Bohr mag/cell
iteration # 41 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 41; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 41.6 secs
Davidson diagonalization with overlap
ethr = 8.90E-10, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7813
OSCDFT: eigenvalue
OSCDFT: 0.0055 0.2449 0.2449 0.3102 0.9758
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6796 0.7336 0.0000 0.0000
OSCDFT: -0.0000 0.7336 -0.6796 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9758 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2449 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2449 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3102 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0055
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0786
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2300 0.2300 0.2960 0.3226
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6181 -0.7861 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7861 0.6181 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3226 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2300 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2300 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2960 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 3.8469058E-05
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1543440E+00
OSCDFT: updated multipliers
OSCDFT: -1.1543248E+00
OSCDFT: convergence test of 3.8469058E-05 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.8469058E-05 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 41.9 secs
total energy = -722.57025948 Ry
estimated scf accuracy < 0.00008319 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.57 Bohr mag/cell
iteration # 42 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 42; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 41.9 secs
Davidson diagonalization with overlap
ethr = 8.90E-10, avg # of iterations = 5.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7809
OSCDFT: eigenvalue
OSCDFT: 0.0054 0.2449 0.2449 0.3101 0.9756
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7524 0.6588 0.0000 0.0000
OSCDFT: -0.0000 0.6588 -0.7524 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9756 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2449 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2449 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3101 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0054
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0784
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2299 0.2299 0.2960 0.3225
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6095 -0.7928 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7928 0.6095 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3225 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2299 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2299 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2960 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.8287730E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1543248E+00
OSCDFT: updated multipliers
OSCDFT: -1.1544162E+00
OSCDFT: convergence test of 1.8287730E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.8287730E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 42.2 secs
total energy = -722.57015221 Ry
estimated scf accuracy < 0.00001897 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.57 Bohr mag/cell
iteration # 43 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 43; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 42.2 secs
Davidson diagonalization with overlap
ethr = 8.90E-10, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7803
OSCDFT: eigenvalue
OSCDFT: 0.0055 0.2448 0.2448 0.3101 0.9750
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6492 0.7606 0.0000 0.0000
OSCDFT: -0.0000 0.7606 -0.6492 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9750 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2448 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2448 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3101 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0055
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0783
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2299 0.2299 0.2960 0.3225
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6691 0.7432 -0.0000 -0.0000
OSCDFT: -0.0000 0.7432 -0.6691 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3225 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2299 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2299 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2960 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -8.2195252E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1544162E+00
OSCDFT: updated multipliers
OSCDFT: -1.1548272E+00
OSCDFT: convergence test of 8.2195252E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 8.2195252E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 42.5 secs
total energy = -722.56984038 Ry
estimated scf accuracy < 0.00001811 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.57 Bohr mag/cell
iteration # 44 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 44; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 42.5 secs
Davidson diagonalization with overlap
ethr = 8.90E-10, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7803
OSCDFT: eigenvalue
OSCDFT: 0.0055 0.2448 0.2448 0.3101 0.9750
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6831 0.7304 0.0000 0.0000
OSCDFT: -0.0000 0.7304 -0.6831 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9750 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2448 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2448 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3101 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0055
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0783
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2299 0.2299 0.2959 0.3225
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6090 -0.7932 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7932 0.6090 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3225 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2299 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2299 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2959 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -7.9905131E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1548272E+00
OSCDFT: updated multipliers
OSCDFT: -1.1552267E+00
OSCDFT: convergence test of 7.9905131E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 7.9905131E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 42.8 secs
total energy = -722.56985084 Ry
estimated scf accuracy < 0.00002860 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.57 Bohr mag/cell
iteration # 45 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 45; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 42.8 secs
Davidson diagonalization with overlap
ethr = 8.90E-10, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7804
OSCDFT: eigenvalue
OSCDFT: 0.0055 0.2448 0.2448 0.3101 0.9752
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6524 0.7579 0.0000 0.0000
OSCDFT: -0.0000 0.7579 -0.6524 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9752 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2448 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2448 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3101 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0055
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0782
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2299 0.2299 0.2959 0.3225
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6688 0.7435 -0.0000 -0.0000
OSCDFT: -0.0000 0.7435 -0.6688 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3225 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2299 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2299 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2959 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -5.9343310E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1552267E+00
OSCDFT: updated multipliers
OSCDFT: -1.1555234E+00
OSCDFT: convergence test of 5.9343310E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 5.9343310E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 43.1 secs
total energy = -722.56994888 Ry
estimated scf accuracy < 0.00002535 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.57 Bohr mag/cell
iteration # 46 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 46; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 43.1 secs
Davidson diagonalization with overlap
ethr = 8.90E-10, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7799
OSCDFT: eigenvalue
OSCDFT: 0.0054 0.2446 0.2446 0.3100 0.9752
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7194 0.6946 0.0000 0.0000
OSCDFT: -0.0000 0.6946 -0.7194 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9752 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2446 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2446 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3100 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0054
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0778
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2297 0.2297 0.2959 0.3224
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.7055 0.7087 -0.0000 -0.0000
OSCDFT: -0.0000 0.7087 -0.7055 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3224 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2297 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2297 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2959 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -6.1675828E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1555234E+00
OSCDFT: updated multipliers
OSCDFT: -1.1558318E+00
OSCDFT: convergence test of 6.1675828E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 6.1675828E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.211) charge= 8.4658 magn= 0.1634
atom 2 (R=0.211) charge= 8.6077 magn= 0.6250
atom 3 (R=0.211) charge= 8.4497 magn= 0.0938
atom 4 (R=0.211) charge= 8.4498 magn= 0.0938
atom 5 (R=0.211) charge= 5.4828 magn= -0.0085
atom 6 (R=0.211) charge= 5.4770 magn= -0.0799
atom 7 (R=0.211) charge= 5.4925 magn= -0.0271
atom 8 (R=0.211) charge= 5.4825 magn= -0.0122
atom 9 (R=0.211) charge= 5.4925 magn= -0.0271
atom 10 (R=0.211) charge= 5.4825 magn= -0.0122
atom 11 (R=0.211) charge= 5.4770 magn= -0.0799
atom 12 (R=0.211) charge= 5.4828 magn= -0.0085
total cpu time spent up to now is 43.4 secs
End of self-consistent calculation
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7793
OSCDFT: eigenvalue
OSCDFT: 0.0055 0.2446 0.2446 0.3100 0.9745
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6370 0.7709 0.0000 0.0000
OSCDFT: -0.0000 0.7709 -0.6370 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9745 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2446 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2446 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3100 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0055
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0778
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2297 0.2297 0.2959 0.3224
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6168 -0.7871 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7871 0.6168 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3224 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2297 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2297 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2959 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-49.1797 -49.1638 -49.1042 -47.1971 -25.5405 -25.5405 -25.5153 -25.5153
-25.4209 -25.4209 -25.3559 -25.2046 -25.0602 -23.7032 -23.7032 -23.2119
-13.2341 -9.8854 -9.2688 -9.0804 -8.7967 -8.5956 -8.4752 -8.0359
-1.6555 3.5158 3.5539 3.5539 3.8246 4.1225 4.1225 4.4309
5.4220 5.4220 5.4622 5.8551 5.8551 6.5009 6.6086 6.6540
6.6540 7.2668 7.2988 7.2988 7.4668 7.4668 7.9963 7.9963
9.1478 9.1735 9.4664 9.6808 10.9621 11.2842 11.2842 11.6247
11.6247 11.9343 11.9343
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-49.0159 -49.0126 -48.8489 -46.2922 -25.3539 -25.3538 -25.3249 -25.3248
-25.2860 -25.1436 -25.1150 -25.1149 -24.9876 -23.1531 -23.1531 -21.8837
-9.9215 -9.2898 -9.1543 -8.8291 -8.6346 -8.5174 -8.3962 -8.0900
3.4960 3.5841 3.5841 3.8283 4.1279 4.1279 4.1311 4.3841
5.4406 5.4406 5.6241 5.8468 5.8468 6.4265 6.5613 6.6596
6.6596 7.1503 7.2976 7.2976 7.4390 7.4390 7.9614 7.9614
9.5679 9.7639 10.1609 11.4033 11.4033 11.4998 11.6939 11.6939
12.0292 12.0292 12.2802
the Fermi energy is 9.1606 ev
! total energy = -722.56993834 Ry
estimated scf accuracy < 0.00000005 Ry
smearing contrib. (-TS) = -0.00561047 Ry
internal energy E=F+TS = -722.56432788 Ry
OSCDFT energy = 1.12786069 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.58 Bohr mag/cell
convergence has been achieved in 46 iterations
OSCDFT DEBUG: oscdft_new_ns from oscdft_get_forces
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00212157
atom 4 type 1 force = 0.00000000 0.00000000 -0.00212157
atom 5 type 3 force = 0.00000000 0.00000000 -0.14963185
atom 6 type 3 force = 0.00000000 0.00000000 -0.09563201
atom 7 type 3 force = 0.00000000 0.00000000 -0.17488428
atom 8 type 3 force = 0.00000000 0.00000000 -0.15089579
atom 9 type 3 force = 0.00000000 0.00000000 0.17488428
atom 10 type 3 force = 0.00000000 0.00000000 0.15089579
atom 11 type 3 force = 0.00000000 0.00000000 0.09563201
atom 12 type 3 force = 0.00000000 0.00000000 0.14963185
OS-CDFT contribution to forces:
atom 1 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 oscdft force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 oscdft force = 0.00000000 0.00000000 -0.00002875
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00002875
atom 5 type 3 oscdft force = 0.00000000 0.00000000 0.00000082
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00137554
atom 7 type 3 oscdft force = 0.00000000 0.00000000 -0.00150561
atom 8 type 3 oscdft force = 0.00000000 0.00000000 0.00000175
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00150561
atom 10 type 3 oscdft force = 0.00000000 0.00000000 -0.00000175
atom 11 type 3 oscdft force = 0.00000000 0.00000000 -0.00137554
atom 12 type 3 oscdft force = 0.00000000 0.00000000 -0.00000082
Total force = 0.412053 Total SCF correction = 0.000876
Entering Dynamics: iteration = 2
<vel(dt)|acc(dt)> = 0.99354578
ATOMIC_POSITIONS (angstrom)
Ti 0.0000000000 0.0000000000 -0.0000000000
Ti1 1.8900000000 1.8900000000 4.7550000000
Ti 0.0000000000 1.8900000000 2.3736416023
Ti 1.8900000000 0.0000000000 7.1363583977
O 0.0000000000 0.0000000000 1.8299349066
O 1.8900000000 1.8900000000 6.6393140838
O 0.0000000000 1.8900000000 4.1773778659
O 1.8900000000 0.0000000000 8.9592940973
O 1.8900000000 0.0000000000 5.3326221341
O 0.0000000000 1.8900000000 0.5507059027
O 1.8900000000 1.8900000000 2.8706859162
O 0.0000000000 0.0000000000 7.6800650934
Writing config-only to output data dir ./anatase.save/
NEW-OLD atomic charge density approx. for the potential
Generating pointlists ...
new r_m : 0.1968 (alat units) 1.4060 (a.u.) for type 1
new r_m : 0.2056 (alat units) 1.4688 (a.u.) for type 2
new r_m : 0.1968 (alat units) 1.4060 (a.u.) for type 3
total cpu time spent up to now is 43.7 secs
per-process dynamical memory: 97.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 1; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 43.7 secs
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 13.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8190
OSCDFT: eigenvalue
OSCDFT: 0.0055 0.2654 0.2654 0.3262 0.9565
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6923 0.7217 0.0000 0.0000
OSCDFT: -0.0000 0.7217 -0.6923 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9565 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2654 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2654 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3262 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0055
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1525
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2501 0.2501 0.3100 0.3424
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6678 0.7443 -0.0000 -0.0000
OSCDFT: -0.0000 0.7443 -0.6678 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3424 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2501 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2501 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3100 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.9334335E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1558318E+00
OSCDFT: updated multipliers
OSCDFT: -1.1654990E+00
OSCDFT: convergence test of 1.9334335E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.9334335E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 44.3 secs
total energy = -722.61381948 Ry
estimated scf accuracy < 0.23488512 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 2.08 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 2; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 44.3 secs
Davidson diagonalization with overlap
ethr = 2.42E-04, avg # of iterations = 3.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9041
OSCDFT: eigenvalue
OSCDFT: 0.0172 0.2738 0.2738 0.3259 1.0136
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.7191 -0.6949 0.0000 0.0000
OSCDFT: -0.0000 -0.6949 0.7191 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 1.0136 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2738 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2738 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3259 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0172
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1731
OSCDFT: eigenvalue
OSCDFT: 0.0003 0.2576 0.2576 0.3091 0.3486
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6780 0.7351 -0.0000 -0.0000
OSCDFT: -0.0000 0.7351 -0.6780 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3486 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2576 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2576 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3091 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0003
OSCDFT: gradient
OSCDFT: 3.7754273E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1654990E+00
OSCDFT: updated multipliers
OSCDFT: -1.1466218E+00
OSCDFT: convergence test of 3.7754273E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.7754273E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 44.6 secs
total energy = -722.68737589 Ry
estimated scf accuracy < 0.24771398 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.19 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 3; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 44.6 secs
Davidson diagonalization with overlap
ethr = 2.42E-04, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8835
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2682 0.2682 0.3231 1.0239
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6753 0.7375 0.0000 0.0000
OSCDFT: -0.0000 0.7375 -0.6753 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 1.0239 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2682 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2682 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3231 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1600
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2529 0.2529 0.3073 0.3470
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6489 -0.7609 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7609 0.6489 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3470 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2529 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2529 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3073 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 4.8102321E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1466218E+00
OSCDFT: updated multipliers
OSCDFT: -1.1225707E+00
OSCDFT: convergence test of 4.8102321E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.8102321E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 44.9 secs
total energy = -722.66897080 Ry
estimated scf accuracy < 0.08271858 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.27 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 4; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 44.9 secs
Davidson diagonalization with overlap
ethr = 8.53E-05, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7234
OSCDFT: eigenvalue
OSCDFT: 0.0010 0.2575 0.2575 0.3175 0.8899
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.7263 -0.6874 0.0000 0.0000
OSCDFT: -0.0000 -0.6874 0.7263 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.8899 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2575 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2575 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3175 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0010
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1291
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2436 0.2436 0.3023 0.3397
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6547 0.7559 -0.0000 -0.0000
OSCDFT: -0.0000 0.7559 -0.6547 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3397 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2436 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2436 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3023 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -8.5870170E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1225707E+00
OSCDFT: updated multipliers
OSCDFT: -1.1655058E+00
OSCDFT: convergence test of 8.5870170E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 8.5870170E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 45.3 secs
total energy = -722.65076467 Ry
estimated scf accuracy < 0.61343481 Ry
total magnetization = 0.98 Bohr mag/cell
absolute magnetization = 2.15 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 5; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 45.3 secs
Davidson diagonalization with overlap
ethr = 8.53E-05, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7317
OSCDFT: eigenvalue
OSCDFT: 0.0029 0.2563 0.2563 0.3161 0.9000
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6578 0.7532 0.0000 0.0000
OSCDFT: -0.0000 0.7532 -0.6578 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2563 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2563 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3161 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0029
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1236
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2423 0.2423 0.3007 0.3381
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6467 0.7627 -0.0000 -0.0000
OSCDFT: -0.0000 0.7627 -0.6467 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3381 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2423 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2423 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3007 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -7.5766238E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1655058E+00
OSCDFT: updated multipliers
OSCDFT: -1.2033889E+00
OSCDFT: convergence test of 7.5766238E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 7.5766238E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 45.6 secs
total energy = -722.59312699 Ry
estimated scf accuracy < 0.45218333 Ry
total magnetization = 0.98 Bohr mag/cell
absolute magnetization = 2.16 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 6; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 45.6 secs
Davidson diagonalization with overlap
ethr = 8.53E-05, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8621
OSCDFT: eigenvalue
OSCDFT: 0.0001 0.2618 0.2618 0.3173 1.0212
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6100 0.7924 0.0000 0.0000
OSCDFT: -0.0000 0.7924 -0.6100 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 1.0212 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2618 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2618 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3173 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0001
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1376
OSCDFT: eigenvalue
OSCDFT: 0.0003 0.2471 0.2471 0.3015 0.3416
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6689 0.7433 -0.0000 -0.0000
OSCDFT: -0.0000 0.7433 -0.6689 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3416 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2471 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2471 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3015 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0003
OSCDFT: gradient
OSCDFT: 4.5440602E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.2033889E+00
OSCDFT: updated multipliers
OSCDFT: -1.1806686E+00
OSCDFT: convergence test of 4.5440602E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.5440602E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 45.9 secs
total energy = -722.69241104 Ry
estimated scf accuracy < 0.09767750 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.23 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 7; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 45.9 secs
Davidson diagonalization with overlap
ethr = 8.53E-05, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8544
OSCDFT: eigenvalue
OSCDFT: 0.0013 0.2601 0.2601 0.3161 1.0168
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6601 -0.7512 0.0000 0.0000
OSCDFT: -0.0000 -0.7512 0.6601 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 1.0168 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2601 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2601 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3161 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0013
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1335
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2456 0.2456 0.3005 0.3418
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6279 0.7783 -0.0000 -0.0000
OSCDFT: -0.0000 0.7783 -0.6279 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3418 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2456 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2456 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3005 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 4.0983926E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1806686E+00
OSCDFT: updated multipliers
OSCDFT: -1.1601766E+00
OSCDFT: convergence test of 4.0983926E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.0983926E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 46.2 secs
total energy = -722.68586290 Ry
estimated scf accuracy < 0.04203879 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.35 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 8; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 46.2 secs
Davidson diagonalization with overlap
ethr = 4.33E-05, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7743
OSCDFT: eigenvalue
OSCDFT: 0.0109 0.2589 0.2589 0.3149 0.9307
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6333 0.7739 0.0000 0.0000
OSCDFT: -0.0000 0.7739 -0.6333 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9307 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2589 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2589 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3149 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0109
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1302
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2446 0.2446 0.3000 0.3409
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.7163 0.6978 -0.0000 -0.0000
OSCDFT: -0.0000 0.6978 -0.7163 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3409 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2446 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2446 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -4.5094141E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1601766E+00
OSCDFT: updated multipliers
OSCDFT: -1.1827237E+00
OSCDFT: convergence test of 4.5094141E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.5094141E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 46.5 secs
total energy = -722.64712456 Ry
estimated scf accuracy < 0.01757262 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.72 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 9; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 46.5 secs
Davidson diagonalization with overlap
ethr = 1.81E-05, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7931
OSCDFT: eigenvalue
OSCDFT: 0.0082 0.2590 0.2590 0.3145 0.9523
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6331 -0.7741 0.0000 0.0000
OSCDFT: -0.0000 -0.7741 0.6331 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9523 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2590 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2590 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3145 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0082
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1301
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2448 0.2448 0.2995 0.3411
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6391 -0.7691 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7691 0.6391 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3411 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2448 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2448 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2995 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.3451125E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1827237E+00
OSCDFT: updated multipliers
OSCDFT: -1.1944493E+00
OSCDFT: convergence test of 2.3451125E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.3451125E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 46.8 secs
total energy = -722.65684907 Ry
estimated scf accuracy < 0.00667189 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.63 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 10; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 46.8 secs
Davidson diagonalization with overlap
ethr = 6.88E-06, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8106
OSCDFT: eigenvalue
OSCDFT: 0.0074 0.2598 0.2598 0.3147 0.9690
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5957 0.8032 0.0000 0.0000
OSCDFT: -0.0000 0.8032 -0.5957 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9690 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2598 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2598 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3147 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0074
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1324
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2455 0.2455 0.2996 0.3417
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6233 0.7820 -0.0000 -0.0000
OSCDFT: -0.0000 0.7820 -0.6233 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3417 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2455 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2455 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2996 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -6.8006327E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1944493E+00
OSCDFT: updated multipliers
OSCDFT: -1.1978496E+00
OSCDFT: convergence test of 6.8006327E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 6.8006327E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 47.1 secs
total energy = -722.66536363 Ry
estimated scf accuracy < 0.00107020 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.47 Bohr mag/cell
iteration # 11 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 11; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 47.1 secs
Davidson diagonalization with overlap
ethr = 1.10E-06, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8213
OSCDFT: eigenvalue
OSCDFT: 0.0058 0.2598 0.2598 0.3146 0.9814
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7042 0.7100 0.0000 0.0000
OSCDFT: -0.0000 0.7100 -0.7042 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9814 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2598 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2598 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3146 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0058
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1323
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2455 0.2455 0.2994 0.3418
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6328 -0.7743 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7743 0.6328 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3418 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2455 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2455 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2994 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 5.5998993E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1978496E+00
OSCDFT: updated multipliers
OSCDFT: -1.1950496E+00
OSCDFT: convergence test of 5.5998993E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 5.5998993E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 47.4 secs
total energy = -722.67136695 Ry
estimated scf accuracy < 0.00166127 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.46 Bohr mag/cell
iteration # 12 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 12; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 47.4 secs
Davidson diagonalization with overlap
ethr = 1.10E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8211
OSCDFT: eigenvalue
OSCDFT: 0.0052 0.2596 0.2596 0.3145 0.9822
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6625 0.7491 0.0000 0.0000
OSCDFT: -0.0000 0.7491 -0.6625 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9822 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2596 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2596 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3145 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0052
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1322
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2455 0.2455 0.2994 0.3418
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6787 0.7344 -0.0000 -0.0000
OSCDFT: -0.0000 0.7344 -0.6787 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3418 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2455 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2455 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2994 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 6.3549339E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1950496E+00
OSCDFT: updated multipliers
OSCDFT: -1.1918722E+00
OSCDFT: convergence test of 6.3549339E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 6.3549339E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 47.7 secs
total energy = -722.67180726 Ry
estimated scf accuracy < 0.00009903 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.52 Bohr mag/cell
iteration # 13 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 13; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 47.7 secs
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 4.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8155
OSCDFT: eigenvalue
OSCDFT: 0.0061 0.2597 0.2597 0.3145 0.9755
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7267 0.6869 0.0000 0.0000
OSCDFT: -0.0000 0.6869 -0.7267 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9755 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2597 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2597 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3145 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0061
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1324
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2456 0.2456 0.2994 0.3419
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6773 0.7357 -0.0000 -0.0000
OSCDFT: -0.0000 0.7357 -0.6773 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3419 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2456 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2456 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2994 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.8249609E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1918722E+00
OSCDFT: updated multipliers
OSCDFT: -1.1920134E+00
OSCDFT: convergence test of 2.8249609E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.8249609E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 48.1 secs
total energy = -722.66858463 Ry
estimated scf accuracy < 0.00003152 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.51 Bohr mag/cell
iteration # 14 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 14; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 48.1 secs
Davidson diagonalization with overlap
ethr = 3.25E-08, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8161
OSCDFT: eigenvalue
OSCDFT: 0.0061 0.2597 0.2597 0.3145 0.9760
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6255 -0.7802 0.0000 0.0000
OSCDFT: -0.0000 -0.7802 0.6255 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9760 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2597 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2597 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3145 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0061
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1325
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2456 0.2456 0.2994 0.3419
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.7189 0.6952 -0.0000 -0.0000
OSCDFT: -0.0000 0.6952 -0.7189 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3419 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2456 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2456 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2994 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 2.3047338E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1920134E+00
OSCDFT: updated multipliers
OSCDFT: -1.1918982E+00
OSCDFT: convergence test of 2.3047338E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.3047338E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 48.4 secs
total energy = -722.66884093 Ry
estimated scf accuracy < 0.00001529 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.51 Bohr mag/cell
iteration # 15 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 15; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 48.4 secs
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 3.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8166
OSCDFT: eigenvalue
OSCDFT: 0.0059 0.2598 0.2598 0.3145 0.9767
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6230 -0.7822 0.0000 0.0000
OSCDFT: -0.0000 -0.7822 0.6230 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9767 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2598 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2598 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3145 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0059
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1326
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2457 0.2457 0.2993 0.3419
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6950 0.7190 -0.0000 -0.0000
OSCDFT: -0.0000 0.7190 -0.6950 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3419 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2457 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2457 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2993 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 9.2140473E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1918982E+00
OSCDFT: updated multipliers
OSCDFT: -1.1914375E+00
OSCDFT: convergence test of 9.2140473E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 9.2140473E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 48.7 secs
total energy = -722.66918318 Ry
estimated scf accuracy < 0.00005180 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.52 Bohr mag/cell
iteration # 16 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 16; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 48.7 secs
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8159
OSCDFT: eigenvalue
OSCDFT: 0.0061 0.2598 0.2598 0.3145 0.9757
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6864 -0.7272 0.0000 0.0000
OSCDFT: -0.0000 -0.7272 0.6864 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9757 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2598 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2598 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3145 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0061
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1327
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2457 0.2457 0.2993 0.3419
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6832 0.7302 -0.0000 -0.0000
OSCDFT: -0.0000 0.7302 -0.6832 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3419 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2457 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2457 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2993 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -7.5975263E-05
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1914375E+00
OSCDFT: updated multipliers
OSCDFT: -1.1914755E+00
OSCDFT: convergence test of 7.5975263E-05 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 7.5975263E-05 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 49.0 secs
total energy = -722.66869900 Ry
estimated scf accuracy < 0.00001213 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.51 Bohr mag/cell
iteration # 17 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 17; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 49.0 secs
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8166
OSCDFT: eigenvalue
OSCDFT: 0.0061 0.2599 0.2599 0.3145 0.9762
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6253 -0.7804 0.0000 0.0000
OSCDFT: -0.0000 -0.7804 0.6253 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9762 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2599 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2599 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3145 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0061
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1330
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2458 0.2458 0.2993 0.3420
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6518 -0.7584 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7584 0.6518 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3420 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2458 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2458 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2993 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 3.8602468E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1914755E+00
OSCDFT: updated multipliers
OSCDFT: -1.1912824E+00
OSCDFT: convergence test of 3.8602468E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.8602468E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.197) charge= 8.0991 magn= 0.1460
atom 2 (R=0.206) charge= 8.4901 magn= 0.6064
atom 3 (R=0.197) charge= 8.0826 magn= 0.0787
atom 4 (R=0.197) charge= 8.0824 magn= 0.0786
atom 5 (R=0.197) charge= 5.1570 magn= -0.0071
atom 6 (R=0.197) charge= 5.1428 magn= -0.0732
atom 7 (R=0.197) charge= 5.1630 magn= -0.0188
atom 8 (R=0.197) charge= 5.1573 magn= -0.0107
atom 9 (R=0.197) charge= 5.1630 magn= -0.0188
atom 10 (R=0.197) charge= 5.1572 magn= -0.0107
atom 11 (R=0.197) charge= 5.1428 magn= -0.0732
atom 12 (R=0.197) charge= 5.1570 magn= -0.0071
total cpu time spent up to now is 49.3 secs
End of self-consistent calculation
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8170
OSCDFT: eigenvalue
OSCDFT: 0.0060 0.2599 0.2599 0.3145 0.9767
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5982 0.8014 0.0000 0.0000
OSCDFT: -0.0000 0.8014 -0.5982 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9767 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2599 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2599 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3145 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0060
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1330
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2458 0.2458 0.2993 0.3420
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6531 -0.7573 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7573 0.6531 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3420 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2458 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2458 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2993 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-48.8542 -48.8318 -48.7956 -47.0850 -25.2661 -25.2068 -25.2065 -25.1561
-25.1557 -25.0934 -25.0873 -25.0872 -24.9143 -23.5749 -23.5749 -23.1843
-13.5204 -10.0261 -9.3290 -9.1199 -8.6426 -8.4628 -8.4073 -7.8794
-1.9097 3.0565 3.0567 3.2545 3.6347 3.6349 3.6474 4.6262
5.0774 5.2059 5.2061 5.6159 5.6161 6.5052 6.5293 6.8940
6.8940 7.2787 7.4872 7.4872 7.6903 7.6903 8.1829 8.1829
9.4055 9.4508 9.7905 9.9922 11.0716 11.6498 11.6498 12.1899
12.1900 12.6485 12.6486
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-48.7007 -48.6961 -48.5534 -46.1910 -25.2004 -25.0359 -25.0347 -25.0341
-24.9808 -24.9802 -24.8445 -24.8004 -24.8004 -23.0347 -23.0347 -21.8800
-10.0558 -9.3388 -9.1790 -8.7087 -8.4835 -8.4343 -8.2257 -7.9411
3.0847 3.0849 3.1439 3.6445 3.6447 3.6544 4.0017 4.5987
5.2250 5.2252 5.3260 5.6164 5.6166 6.4644 6.4814 6.8969
6.8969 7.1791 7.4713 7.4713 7.6798 7.6799 8.1549 8.1550
9.8214 10.0428 10.4412 11.6049 11.7677 11.7677 12.2561 12.2562
12.4790 12.7613 12.7614
the Fermi energy is 9.4281 ev
! total energy = -722.66892902 Ry
estimated scf accuracy < 0.00000096 Ry
smearing contrib. (-TS) = -0.00549092 Ry
internal energy E=F+TS = -722.66343809 Ry
OSCDFT energy = 1.16245341 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.51 Bohr mag/cell
convergence has been achieved in 17 iterations
OSCDFT DEBUG: oscdft_new_ns from oscdft_get_forces
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 -0.02202127
atom 4 type 1 force = 0.00000000 0.00000000 0.02202127
atom 5 type 3 force = 0.00000000 0.00000000 0.01577069
atom 6 type 3 force = 0.00000000 0.00000000 0.02196733
atom 7 type 3 force = 0.00000000 0.00000000 0.01346242
atom 8 type 3 force = 0.00000000 0.00000000 0.03393960
atom 9 type 3 force = 0.00000000 0.00000000 -0.01346242
atom 10 type 3 force = 0.00000000 0.00000000 -0.03393960
atom 11 type 3 force = 0.00000000 0.00000000 -0.02196733
atom 12 type 3 force = 0.00000000 0.00000000 -0.01577069
OS-CDFT contribution to forces:
atom 1 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 oscdft force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 oscdft force = 0.00000000 0.00000000 -0.00002950
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00002950
atom 5 type 3 oscdft force = 0.00000000 0.00000000 -0.00000148
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00134702
atom 7 type 3 oscdft force = 0.00000000 0.00000000 -0.00114485
atom 8 type 3 oscdft force = 0.00000000 0.00000000 -0.00000197
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00114485
atom 10 type 3 oscdft force = 0.00000000 0.00000000 0.00000197
atom 11 type 3 oscdft force = 0.00000000 0.00000000 -0.00134702
atom 12 type 3 oscdft force = 0.00000000 0.00000000 0.00000148
Total force = 0.071405 Total SCF correction = 0.003875
Entering Dynamics: iteration = 3
<vel(dt)|acc(dt)> = -0.84552167
ATOMIC_POSITIONS (angstrom)
Ti 0.0000000000 0.0000000000 -0.0000000000
Ti1 1.8900000000 1.8900000000 4.7550000000
Ti 0.0000000000 1.8900000000 2.3696990891
Ti 1.8900000000 0.0000000000 7.1403009109
O 0.0000000000 0.0000000000 1.8336194023
O 1.8900000000 1.8900000000 6.6440121606
O 0.0000000000 1.8900000000 4.1811481713
O 1.8900000000 0.0000000000 8.9668760335
O 1.8900000000 0.0000000000 5.3288518287
O 0.0000000000 1.8900000000 0.5431239665
O 1.8900000000 1.8900000000 2.8659878394
O 0.0000000000 0.0000000000 7.6763805977
Writing config-only to output data dir ./anatase.save/
NEW-OLD atomic charge density approx. for the potential
Generating pointlists ...
total cpu time spent up to now is 49.6 secs
per-process dynamical memory: 97.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 1; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 49.6 secs
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8142
OSCDFT: eigenvalue
OSCDFT: 0.0050 0.2591 0.2591 0.3142 0.9769
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6652 -0.7466 0.0000 0.0000
OSCDFT: -0.0000 -0.7466 0.6652 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9769 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2591 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2591 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3142 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0050
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1291
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2451 0.2451 0.2991 0.3398
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6312 -0.7756 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7756 0.6312 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3398 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2451 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2451 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2991 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.1174007E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1912824E+00
OSCDFT: updated multipliers
OSCDFT: -1.1907237E+00
OSCDFT: convergence test of 1.1174007E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.1174007E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 50.0 secs
total energy = -722.67027655 Ry
estimated scf accuracy < 0.00263441 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.56 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 2; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 50.0 secs
Davidson diagonalization with overlap
ethr = 2.72E-06, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8160
OSCDFT: eigenvalue
OSCDFT: 0.0096 0.2599 0.2599 0.3145 0.9721
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7244 0.6894 0.0000 0.0000
OSCDFT: -0.0000 0.6894 -0.7244 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9721 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2599 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2599 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3145 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0096
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1313
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2458 0.2458 0.2993 0.3404
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6987 0.7154 -0.0000 -0.0000
OSCDFT: -0.0000 0.7154 -0.6987 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3404 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2458 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2458 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2993 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -3.7416658E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1907237E+00
OSCDFT: updated multipliers
OSCDFT: -1.1925946E+00
OSCDFT: convergence test of 3.7416658E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.7416658E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 50.3 secs
total energy = -722.66774093 Ry
estimated scf accuracy < 0.02521924 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.34 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 3; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 50.3 secs
Davidson diagonalization with overlap
ethr = 2.72E-06, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8335
OSCDFT: eigenvalue
OSCDFT: 0.0032 0.2592 0.2592 0.3144 0.9974
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5990 0.8008 0.0000 0.0000
OSCDFT: -0.0000 0.8008 -0.5990 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9974 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2592 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2592 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3144 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0032
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1297
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2452 0.2452 0.2992 0.3401
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6563 0.7545 -0.0000 -0.0000
OSCDFT: -0.0000 0.7545 -0.6563 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3401 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2452 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2452 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2992 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 2.1565253E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1925946E+00
OSCDFT: updated multipliers
OSCDFT: -1.1818120E+00
OSCDFT: convergence test of 2.1565253E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.1565253E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 50.6 secs
total energy = -722.68091988 Ry
estimated scf accuracy < 0.00025941 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 4; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 50.6 secs
Davidson diagonalization with overlap
ethr = 2.67E-07, avg # of iterations = 3.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8155
OSCDFT: eigenvalue
OSCDFT: 0.0055 0.2593 0.2593 0.3144 0.9771
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.8081 0.5891 0.0000 0.0000
OSCDFT: -0.0000 0.5891 -0.8081 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9771 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2593 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2593 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3144 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0055
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1297
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2452 0.2452 0.2992 0.3400
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6588 0.7523 -0.0000 -0.0000
OSCDFT: -0.0000 0.7523 -0.6588 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3400 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2452 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2452 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2992 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.2659195E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1818120E+00
OSCDFT: updated multipliers
OSCDFT: -1.1811790E+00
OSCDFT: convergence test of 1.2659195E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.2659195E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 50.9 secs
total energy = -722.67098918 Ry
estimated scf accuracy < 0.00058958 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.55 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 5; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 50.9 secs
Davidson diagonalization with overlap
ethr = 2.67E-07, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8125
OSCDFT: eigenvalue
OSCDFT: 0.0065 0.2596 0.2596 0.3145 0.9723
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6313 0.7756 0.0000 0.0000
OSCDFT: -0.0000 0.7756 -0.6313 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9723 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2596 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2596 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3145 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0065
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1304
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2455 0.2455 0.2993 0.3401
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6649 0.7470 -0.0000 -0.0000
OSCDFT: -0.0000 0.7470 -0.6649 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3401 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2455 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2455 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2993 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -3.4832049E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1811790E+00
OSCDFT: updated multipliers
OSCDFT: -1.1829206E+00
OSCDFT: convergence test of 3.4832049E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.4832049E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 51.2 secs
total energy = -722.66871359 Ry
estimated scf accuracy < 0.00012993 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.51 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 6; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 51.2 secs
Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8172
OSCDFT: eigenvalue
OSCDFT: 0.0060 0.2598 0.2598 0.3147 0.9770
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6718 0.7407 0.0000 0.0000
OSCDFT: -0.0000 0.7407 -0.6718 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9770 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2598 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2598 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3147 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0060
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1311
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2457 0.2457 0.2994 0.3403
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6354 -0.7722 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7722 0.6354 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3403 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2457 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2457 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2994 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.1771536E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1829206E+00
OSCDFT: updated multipliers
OSCDFT: -1.1823320E+00
OSCDFT: convergence test of 1.1771536E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.1771536E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 51.6 secs
total energy = -722.67095702 Ry
estimated scf accuracy < 0.00047114 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.49 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 7; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 51.6 secs
Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8181
OSCDFT: eigenvalue
OSCDFT: 0.0054 0.2597 0.2597 0.3147 0.9787
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7025 0.7117 0.0000 0.0000
OSCDFT: -0.0000 0.7117 -0.7025 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9787 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2597 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2597 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3147 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0054
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1308
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2456 0.2456 0.2994 0.3402
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6384 -0.7697 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7697 0.6384 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3402 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2456 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2456 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2994 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 2.9460072E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1823320E+00
OSCDFT: updated multipliers
OSCDFT: -1.1808590E+00
OSCDFT: convergence test of 2.9460072E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.9460072E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 51.9 secs
total energy = -722.67184462 Ry
estimated scf accuracy < 0.00007480 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.52 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 8; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 51.9 secs
Davidson diagonalization with overlap
ethr = 7.71E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8144
OSCDFT: eigenvalue
OSCDFT: 0.0060 0.2596 0.2596 0.3147 0.9747
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6357 0.7719 0.0000 0.0000
OSCDFT: -0.0000 0.7719 -0.6357 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9747 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2596 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2596 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3147 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0060
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1305
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2455 0.2455 0.2994 0.3401
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6577 0.7533 -0.0000 -0.0000
OSCDFT: -0.0000 0.7533 -0.6577 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3401 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2455 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2455 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2994 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.1397250E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1808590E+00
OSCDFT: updated multipliers
OSCDFT: -1.1814289E+00
OSCDFT: convergence test of 1.1397250E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.1397250E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 52.2 secs
total energy = -722.66985172 Ry
estimated scf accuracy < 0.00006553 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.53 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 9; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 52.2 secs
Davidson diagonalization with overlap
ethr = 6.76E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8143
OSCDFT: eigenvalue
OSCDFT: 0.0061 0.2596 0.2596 0.3147 0.9743
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7488 0.6628 0.0000 0.0000
OSCDFT: -0.0000 0.6628 -0.7488 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9743 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2596 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2596 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3147 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0061
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1306
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2455 0.2455 0.2994 0.3401
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.5953 0.8035 -0.0000 -0.0000
OSCDFT: -0.0000 0.8035 -0.5953 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3401 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2455 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2455 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2994 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.4703457E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1814289E+00
OSCDFT: updated multipliers
OSCDFT: -1.1821640E+00
OSCDFT: convergence test of 1.4703457E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.4703457E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 52.5 secs
total energy = -722.66969222 Ry
estimated scf accuracy < 0.00000606 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.52 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 10; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 52.5 secs
Davidson diagonalization with overlap
ethr = 6.25E-09, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8156
OSCDFT: eigenvalue
OSCDFT: 0.0059 0.2596 0.2596 0.3147 0.9758
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5957 0.8032 0.0000 0.0000
OSCDFT: -0.0000 0.8032 -0.5957 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9758 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2596 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2596 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3147 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0059
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1307
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2456 0.2456 0.2994 0.3401
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6513 -0.7588 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7588 0.6513 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3401 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2456 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2456 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2994 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.6488451E-05
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1821640E+00
OSCDFT: updated multipliers
OSCDFT: -1.1821723E+00
OSCDFT: convergence test of 1.6488451E-05 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.6488451E-05 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.197) charge= 8.0983 magn= 0.1476
atom 2 (R=0.206) charge= 8.4886 magn= 0.6058
atom 3 (R=0.197) charge= 8.0806 magn= 0.0793
atom 4 (R=0.197) charge= 8.0806 magn= 0.0793
atom 5 (R=0.197) charge= 5.1566 magn= -0.0072
atom 6 (R=0.197) charge= 5.1412 magn= -0.0737
atom 7 (R=0.197) charge= 5.1603 magn= -0.0198
atom 8 (R=0.197) charge= 5.1574 magn= -0.0108
atom 9 (R=0.197) charge= 5.1603 magn= -0.0198
atom 10 (R=0.197) charge= 5.1574 magn= -0.0108
atom 11 (R=0.197) charge= 5.1412 magn= -0.0737
atom 12 (R=0.197) charge= 5.1566 magn= -0.0072
total cpu time spent up to now is 52.8 secs
End of self-consistent calculation
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8157
OSCDFT: eigenvalue
OSCDFT: 0.0058 0.2596 0.2596 0.3147 0.9759
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5566 0.8308 0.0000 0.0000
OSCDFT: -0.0000 0.8308 -0.5566 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9759 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2596 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2596 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3147 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0058
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1307
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2456 0.2456 0.2994 0.3401
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6396 -0.7687 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7687 0.6396 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3401 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2456 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2456 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2994 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-48.8717 -48.8499 -48.8111 -47.0917 -25.2705 -25.2267 -25.2267 -25.1744
-25.1744 -25.1052 -25.1052 -25.0964 -24.9194 -23.5811 -23.5810 -23.1842
-13.4215 -10.0199 -9.3248 -9.1146 -8.6636 -8.4631 -8.4270 -7.8868
-1.8799 3.0802 3.0802 3.2649 3.6563 3.6636 3.6637 4.6125
5.0972 5.2103 5.2104 5.6374 5.6375 6.5088 6.5265 6.8786
6.8786 7.2743 7.4775 7.4775 7.6705 7.6706 8.1688 8.1688
9.3886 9.4315 9.7714 9.9768 11.0680 11.6311 11.6311 12.1618
12.1618 12.6079 12.6080
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-48.7168 -48.7122 -48.5666 -46.1992 -25.2044 -25.0529 -25.0529 -25.0383
-24.9964 -24.9964 -24.8494 -24.8148 -24.8148 -23.0413 -23.0412 -21.8812
-10.0503 -9.3355 -9.1762 -8.7255 -8.4891 -8.4509 -8.2306 -7.9496
3.1089 3.1090 3.1601 3.6625 3.6727 3.6727 4.0048 4.5828
5.2296 5.2297 5.3410 5.6369 5.6369 6.4604 6.4830 6.8817
6.8817 7.1735 7.4629 7.4629 7.6583 7.6583 8.1400 8.1400
9.8069 10.0287 10.4301 11.6008 11.7498 11.7498 12.2286 12.2286
12.4739 12.7201 12.7201
the Fermi energy is 9.4100 ev
! total energy = -722.67040176 Ry
estimated scf accuracy < 0.00000091 Ry
smearing contrib. (-TS) = -0.00550633 Ry
internal energy E=F+TS = -722.66489543 Ry
OSCDFT energy = 1.15356372 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.51 Bohr mag/cell
convergence has been achieved in 10 iterations
OSCDFT DEBUG: oscdft_new_ns from oscdft_get_forces
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 -0.01621378
atom 4 type 1 force = 0.00000000 0.00000000 0.01621378
atom 5 type 3 force = 0.00000000 0.00000000 0.00524374
atom 6 type 3 force = 0.00000000 0.00000000 0.01513776
atom 7 type 3 force = 0.00000000 0.00000000 0.00194523
atom 8 type 3 force = 0.00000000 0.00000000 0.02268272
atom 9 type 3 force = 0.00000000 0.00000000 -0.00194523
atom 10 type 3 force = 0.00000000 0.00000000 -0.02268272
atom 11 type 3 force = 0.00000000 0.00000000 -0.01513776
atom 12 type 3 force = 0.00000000 0.00000000 -0.00524374
OS-CDFT contribution to forces:
atom 1 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 oscdft force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 oscdft force = 0.00000000 0.00000000 -0.00002946
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00002946
atom 5 type 3 oscdft force = 0.00000000 0.00000000 -0.00000125
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00135005
atom 7 type 3 oscdft force = 0.00000000 0.00000000 -0.00116326
atom 8 type 3 oscdft force = 0.00000000 0.00000000 -0.00000187
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00116326
atom 10 type 3 oscdft force = 0.00000000 0.00000000 0.00000187
atom 11 type 3 oscdft force = 0.00000000 0.00000000 -0.00135005
atom 12 type 3 oscdft force = 0.00000000 0.00000000 0.00000125
Total force = 0.045559 Total SCF correction = 0.003610
Entering Dynamics: iteration = 4
<vel(dt)|acc(dt)> = 0.85283392
ATOMIC_POSITIONS (angstrom)
Ti 0.0000000000 0.0000000000 -0.0000000000
Ti1 1.8900000000 1.8900000000 4.7550000000
Ti 0.0000000000 1.8900000000 2.3594119607
Ti 1.8900000000 0.0000000000 7.1505880393
O 0.0000000000 0.0000000000 1.8343061557
O 1.8900000000 1.8900000000 6.6535838772
O 0.0000000000 1.8900000000 4.1794875848
O 1.8900000000 0.0000000000 8.9812740812
O 1.8900000000 0.0000000000 5.3305124152
O 0.0000000000 1.8900000000 0.5287259188
O 1.8900000000 1.8900000000 2.8564161228
O 0.0000000000 0.0000000000 7.6756938443
Writing config-only to output data dir ./anatase.save/
NEW-OLD atomic charge density approx. for the potential
Generating pointlists ...
total cpu time spent up to now is 53.1 secs
per-process dynamical memory: 97.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 1; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 53.1 secs
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7935
OSCDFT: eigenvalue
OSCDFT: 0.0054 0.2585 0.2585 0.3147 0.9564
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6549 -0.7557 0.0000 0.0000
OSCDFT: -0.0000 -0.7557 0.6549 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9564 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2585 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2585 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3147 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0054
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1237
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2443 0.2443 0.2994 0.3356
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6052 -0.7961 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7961 0.6052 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3356 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2443 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2443 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2994 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.9402170E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1821723E+00
OSCDFT: updated multipliers
OSCDFT: -1.1918734E+00
OSCDFT: convergence test of 1.9402170E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.9402170E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 53.5 secs
total energy = -722.65828788 Ry
estimated scf accuracy < 0.01578114 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.64 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 2; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 53.5 secs
Davidson diagonalization with overlap
ethr = 1.63E-05, avg # of iterations = 2.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8234
OSCDFT: eigenvalue
OSCDFT: 0.0147 0.2608 0.2608 0.3153 0.9717
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6401 -0.7683 0.0000 0.0000
OSCDFT: -0.0000 -0.7683 0.6401 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9717 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2608 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2608 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3153 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0147
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1297
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2464 0.2464 0.2998 0.3371
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.7094 0.7048 -0.0000 -0.0000
OSCDFT: -0.0000 0.7048 -0.7094 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3371 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2464 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2464 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2998 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -4.1132581E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1918734E+00
OSCDFT: updated multipliers
OSCDFT: -1.1939300E+00
OSCDFT: convergence test of 4.1132581E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.1132581E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 53.8 secs
total energy = -722.66806025 Ry
estimated scf accuracy < 0.08733238 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.22 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 3; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 53.8 secs
Davidson diagonalization with overlap
ethr = 1.63E-05, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8508
OSCDFT: eigenvalue
OSCDFT: 0.0009 0.2591 0.2591 0.3150 1.0167
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6448 0.7644 0.0000 0.0000
OSCDFT: -0.0000 0.7644 -0.6448 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 1.0167 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2591 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2591 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3150 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0009
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1259
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2449 0.2449 0.2995 0.3365
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6752 0.7377 -0.0000 -0.0000
OSCDFT: -0.0000 0.7377 -0.6752 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3365 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2449 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2449 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2995 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 4.0862266E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1939300E+00
OSCDFT: updated multipliers
OSCDFT: -1.1734989E+00
OSCDFT: convergence test of 4.0862266E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.0862266E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 54.1 secs
total energy = -722.69173811 Ry
estimated scf accuracy < 0.00829061 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.41 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 4; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 54.1 secs
Davidson diagonalization with overlap
ethr = 8.55E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8241
OSCDFT: eigenvalue
OSCDFT: 0.0035 0.2587 0.2587 0.3148 0.9883
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6347 0.7728 0.0000 0.0000
OSCDFT: -0.0000 0.7728 -0.6347 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9883 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2587 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2587 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3148 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0035
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1244
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2445 0.2445 0.2994 0.3360
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6426 -0.7662 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7662 0.6426 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3360 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2445 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2445 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2994 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.2520761E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1734989E+00
OSCDFT: updated multipliers
OSCDFT: -1.1672385E+00
OSCDFT: convergence test of 1.2520761E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.2520761E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 54.4 secs
total energy = -722.67806767 Ry
estimated scf accuracy < 0.00187718 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.56 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 5; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 54.4 secs
Davidson diagonalization with overlap
ethr = 1.94E-06, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8092
OSCDFT: eigenvalue
OSCDFT: 0.0061 0.2590 0.2590 0.3148 0.9703
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.5913 -0.8065 0.0000 0.0000
OSCDFT: -0.0000 -0.8065 0.5913 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9703 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2590 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2590 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3148 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0061
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1249
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2448 0.2448 0.2993 0.3361
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6785 0.7346 -0.0000 -0.0000
OSCDFT: -0.0000 0.7346 -0.6785 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3361 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2448 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2448 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2993 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -5.4573402E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1672385E+00
OSCDFT: updated multipliers
OSCDFT: -1.1699672E+00
OSCDFT: convergence test of 5.4573402E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 5.4573402E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 54.7 secs
total energy = -722.66947001 Ry
estimated scf accuracy < 0.00026761 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 6; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 54.7 secs
Davidson diagonalization with overlap
ethr = 2.76E-07, avg # of iterations = 2.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8177
OSCDFT: eigenvalue
OSCDFT: 0.0057 0.2596 0.2596 0.3150 0.9778
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6698 0.7426 0.0000 0.0000
OSCDFT: -0.0000 0.7426 -0.6698 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9778 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2596 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2596 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3150 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0057
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1265
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2453 0.2453 0.2995 0.3364
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6489 -0.7609 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7609 0.6489 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3364 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2995 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.9509151E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1699672E+00
OSCDFT: updated multipliers
OSCDFT: -1.1689917E+00
OSCDFT: convergence test of 1.9509151E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.9509151E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 55.0 secs
total energy = -722.67290889 Ry
estimated scf accuracy < 0.00490608 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.42 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 7; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 55.0 secs
Davidson diagonalization with overlap
ethr = 2.76E-07, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8241
OSCDFT: eigenvalue
OSCDFT: 0.0039 0.2594 0.2594 0.3150 0.9865
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.7138 -0.7004 0.0000 0.0000
OSCDFT: -0.0000 -0.7004 0.7138 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9865 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2594 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2594 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3150 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0039
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1261
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2451 0.2451 0.2995 0.3363
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6653 0.7466 -0.0000 -0.0000
OSCDFT: -0.0000 0.7466 -0.6653 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3363 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2451 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2451 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2995 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.0659088E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1689917E+00
OSCDFT: updated multipliers
OSCDFT: -1.1636622E+00
OSCDFT: convergence test of 1.0659088E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.0659088E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 55.3 secs
total energy = -722.67730392 Ry
estimated scf accuracy < 0.00007168 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 8; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 55.3 secs
Davidson diagonalization with overlap
ethr = 7.39E-08, avg # of iterations = 3.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8155
OSCDFT: eigenvalue
OSCDFT: 0.0052 0.2593 0.2593 0.3150 0.9767
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6556 0.7551 0.0000 0.0000
OSCDFT: -0.0000 0.7551 -0.6556 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9767 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2593 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2593 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3150 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0052
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1259
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2451 0.2451 0.2995 0.3362
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6326 -0.7744 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7744 0.6326 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3362 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2451 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2451 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2995 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 9.0265861E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1636622E+00
OSCDFT: updated multipliers
OSCDFT: -1.1632108E+00
OSCDFT: convergence test of 9.0265861E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 9.0265861E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 55.7 secs
total energy = -722.67254929 Ry
estimated scf accuracy < 0.00004608 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 9; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 55.7 secs
Davidson diagonalization with overlap
ethr = 4.75E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8153
OSCDFT: eigenvalue
OSCDFT: 0.0052 0.2593 0.2593 0.3149 0.9767
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6088 0.7934 0.0000 0.0000
OSCDFT: -0.0000 0.7934 -0.6088 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9767 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2593 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2593 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3149 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0052
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1257
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2450 0.2450 0.2995 0.3362
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6188 -0.7856 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7856 0.6188 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3362 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2450 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2450 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2995 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 8.5529174E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1632108E+00
OSCDFT: updated multipliers
OSCDFT: -1.1627832E+00
OSCDFT: convergence test of 8.5529174E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 8.5529174E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 56.0 secs
total energy = -722.67252495 Ry
estimated scf accuracy < 0.00005676 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 10; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 56.0 secs
Davidson diagonalization with overlap
ethr = 4.75E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8150
OSCDFT: eigenvalue
OSCDFT: 0.0051 0.2592 0.2592 0.3149 0.9765
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7709 0.6370 0.0000 0.0000
OSCDFT: -0.0000 0.6370 -0.7709 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9765 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2592 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2592 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3149 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0051
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1255
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2450 0.2450 0.2994 0.3361
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6313 -0.7755 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7755 0.6313 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3361 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2450 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2450 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2994 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 6.9727753E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1627832E+00
OSCDFT: updated multipliers
OSCDFT: -1.1624345E+00
OSCDFT: convergence test of 6.9727753E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 6.9727753E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 56.3 secs
total energy = -722.67244884 Ry
estimated scf accuracy < 0.00000556 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.51 Bohr mag/cell
iteration # 11 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 11; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 56.3 secs
Davidson diagonalization with overlap
ethr = 5.73E-09, avg # of iterations = 4.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8142
OSCDFT: eigenvalue
OSCDFT: 0.0052 0.2593 0.2593 0.3148 0.9756
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5993 0.8005 0.0000 0.0000
OSCDFT: -0.0000 0.8005 -0.5993 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9756 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2593 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2593 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3148 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0052
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1255
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2450 0.2450 0.2994 0.3361
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6463 0.7631 -0.0000 -0.0000
OSCDFT: -0.0000 0.7631 -0.6463 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3361 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2450 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2450 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2994 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.7340247E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1624345E+00
OSCDFT: updated multipliers
OSCDFT: -1.1625212E+00
OSCDFT: convergence test of 1.7340247E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.7340247E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 56.6 secs
total energy = -722.67202460 Ry
estimated scf accuracy < 0.00000989 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.51 Bohr mag/cell
iteration # 12 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 12; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 56.6 secs
Davidson diagonalization with overlap
ethr = 5.73E-09, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8140
OSCDFT: eigenvalue
OSCDFT: 0.0053 0.2593 0.2593 0.3149 0.9752
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7090 0.7052 0.0000 0.0000
OSCDFT: -0.0000 0.7052 -0.7090 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9752 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2593 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2593 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3149 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0053
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1256
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2450 0.2450 0.2994 0.3361
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6442 0.7649 -0.0000 -0.0000
OSCDFT: -0.0000 0.7649 -0.6442 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3361 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2450 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2450 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2994 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -5.5848409E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1625212E+00
OSCDFT: updated multipliers
OSCDFT: -1.1628005E+00
OSCDFT: convergence test of 5.5848409E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 5.5848409E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.197) charge= 8.0970 magn= 0.1467
atom 2 (R=0.206) charge= 8.4861 magn= 0.6074
atom 3 (R=0.197) charge= 8.0786 magn= 0.0782
atom 4 (R=0.197) charge= 8.0786 magn= 0.0783
atom 5 (R=0.197) charge= 5.1581 magn= -0.0072
atom 6 (R=0.197) charge= 5.1387 magn= -0.0720
atom 7 (R=0.197) charge= 5.1557 magn= -0.0203
atom 8 (R=0.197) charge= 5.1608 magn= -0.0108
atom 9 (R=0.197) charge= 5.1557 magn= -0.0203
atom 10 (R=0.197) charge= 5.1608 magn= -0.0108
atom 11 (R=0.197) charge= 5.1387 magn= -0.0720
atom 12 (R=0.197) charge= 5.1581 magn= -0.0072
total cpu time spent up to now is 56.9 secs
End of self-consistent calculation
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8144
OSCDFT: eigenvalue
OSCDFT: 0.0052 0.2593 0.2593 0.3149 0.9758
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6978 0.7163 0.0000 0.0000
OSCDFT: -0.0000 0.7163 -0.6978 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9758 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2593 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2593 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3149 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0052
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1256
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2450 0.2450 0.2994 0.3361
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6345 -0.7729 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7729 0.6345 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3361 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2450 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2450 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2994 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-48.8977 -48.8764 -48.8343 -47.0930 -25.2855 -25.2589 -25.2589 -25.1987
-25.1987 -25.1324 -25.1324 -25.1050 -24.9321 -23.5816 -23.5816 -23.1694
-13.1825 -10.0180 -9.3204 -9.1055 -8.7024 -8.4686 -8.4517 -7.8855
-1.8294 3.1039 3.1039 3.2678 3.6665 3.7004 3.7004 4.5978
5.1163 5.2067 5.2068 5.6687 5.6687 6.5141 6.5229 6.8553
6.8553 7.2713 7.4641 7.4641 7.6556 7.6556 8.1568 8.1568
9.3571 9.4029 9.7479 9.9599 11.0694 11.6061 11.6061 12.1272
12.1272 12.5525 12.5525
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-48.7455 -48.7408 -48.5906 -46.1976 -25.2193 -25.0897 -25.0897 -25.0467
-25.0233 -25.0232 -24.8627 -24.8424 -24.8424 -23.0397 -23.0397 -21.8595
-10.0480 -9.3315 -9.1658 -8.7575 -8.4928 -8.4768 -8.2200 -7.9484
3.1327 3.1328 3.1725 3.6724 3.7091 3.7091 4.0130 4.5680
5.2260 5.2260 5.3675 5.6679 5.6679 6.4584 6.4877 6.8589
6.8589 7.1730 7.4522 7.4522 7.6415 7.6415 8.1280 8.1280
9.7756 9.9995 10.4077 11.6031 11.7238 11.7238 12.1926 12.1926
12.4628 12.6616 12.6616
the Fermi energy is 9.3800 ev
! total energy = -722.67183747 Ry
estimated scf accuracy < 0.00000035 Ry
smearing contrib. (-TS) = -0.00548667 Ry
internal energy E=F+TS = -722.66635079 Ry
OSCDFT energy = 1.13466072 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.51 Bohr mag/cell
convergence has been achieved in 12 iterations
OSCDFT DEBUG: oscdft_new_ns from oscdft_get_forces
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 -0.01012859
atom 4 type 1 force = 0.00000000 0.00000000 0.01012859
atom 5 type 3 force = 0.00000000 0.00000000 -0.00537905
atom 6 type 3 force = 0.00000000 0.00000000 0.00605282
atom 7 type 3 force = 0.00000000 0.00000000 -0.00751296
atom 8 type 3 force = 0.00000000 0.00000000 0.00666102
atom 9 type 3 force = 0.00000000 0.00000000 0.00751296
atom 10 type 3 force = 0.00000000 0.00000000 -0.00666102
atom 11 type 3 force = 0.00000000 0.00000000 -0.00605282
atom 12 type 3 force = 0.00000000 0.00000000 0.00537905
OS-CDFT contribution to forces:
atom 1 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 oscdft force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 oscdft force = 0.00000000 0.00000000 -0.00002964
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00002964
atom 5 type 3 oscdft force = 0.00000000 0.00000000 -0.00000112
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00133405
atom 7 type 3 oscdft force = 0.00000000 0.00000000 -0.00114527
atom 8 type 3 oscdft force = 0.00000000 0.00000000 -0.00000147
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00114527
atom 10 type 3 oscdft force = 0.00000000 0.00000000 0.00000147
atom 11 type 3 oscdft force = 0.00000000 0.00000000 -0.00133405
atom 12 type 3 oscdft force = 0.00000000 0.00000000 0.00000112
Total force = 0.023194 Total SCF correction = 0.002148
Entering Dynamics: iteration = 5
<vel(dt)|acc(dt)> = 0.92228127
ATOMIC_POSITIONS (angstrom)
Ti -0.0000000000 -0.0000000000 -0.0000000000
Ti1 1.8900000000 1.8900000000 4.7550000000
Ti -0.0000000000 1.8900000000 2.3414836318
Ti 1.8900000000 -0.0000000000 7.1685163682
O -0.0000000000 -0.0000000000 1.8285800641
O 1.8900000000 1.8900000000 6.6658961184
O -0.0000000000 1.8900000000 4.1699233482
O 1.8900000000 -0.0000000000 8.9971698625
O 1.8900000000 -0.0000000000 5.3400766518
O -0.0000000000 1.8900000000 0.5128301375
O 1.8900000000 1.8900000000 2.8441038816
O -0.0000000000 -0.0000000000 7.6814199359
Writing config-only to output data dir ./anatase.save/
NEW-OLD atomic charge density approx. for the potential
Generating pointlists ...
total cpu time spent up to now is 57.2 secs
per-process dynamical memory: 97.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 1; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 57.2 secs
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7921
OSCDFT: eigenvalue
OSCDFT: 0.0038 0.2589 0.2589 0.3158 0.9546
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6526 0.7577 0.0000 0.0000
OSCDFT: -0.0000 0.7577 -0.6526 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9546 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2589 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2589 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3158 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0038
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1193
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2446 0.2446 0.3002 0.3299
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6477 0.7619 -0.0000 -0.0000
OSCDFT: -0.0000 0.7619 -0.6477 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3299 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2446 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2446 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3002 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.1165134E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1628005E+00
OSCDFT: updated multipliers
OSCDFT: -1.1733831E+00
OSCDFT: convergence test of 2.1165134E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.1165134E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 57.7 secs
total energy = -722.64819141 Ry
estimated scf accuracy < 0.05146171 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.74 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 2; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 57.7 secs
Davidson diagonalization with overlap
ethr = 5.31E-05, avg # of iterations = 3.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8424
OSCDFT: eigenvalue
OSCDFT: 0.0173 0.2630 0.2630 0.3168 0.9823
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6221 -0.7829 0.0000 0.0000
OSCDFT: -0.0000 -0.7829 0.6221 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9823 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2630 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2630 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3168 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0173
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1301
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2481 0.2481 0.3010 0.3328
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6667 0.7453 -0.0000 -0.0000
OSCDFT: -0.0000 0.7453 -0.6667 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3328 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2481 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2481 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3010 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 6.4825878E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1733831E+00
OSCDFT: updated multipliers
OSCDFT: -1.1701418E+00
OSCDFT: convergence test of 6.4825878E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 6.4825878E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 58.0 secs
total energy = -722.67501685 Ry
estimated scf accuracy < 0.14159069 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.19 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 3; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 58.0 secs
Davidson diagonalization with overlap
ethr = 5.31E-05, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8599
OSCDFT: eigenvalue
OSCDFT: 0.0001 0.2603 0.2603 0.3163 1.0229
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6775 -0.7355 0.0000 0.0000
OSCDFT: -0.0000 -0.7355 0.6775 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 1.0229 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2603 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2603 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3163 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0001
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1242
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2459 0.2459 0.3005 0.3319
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6546 0.7560 -0.0000 -0.0000
OSCDFT: -0.0000 0.7560 -0.6546 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3319 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2459 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2459 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3005 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 4.7057324E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1701418E+00
OSCDFT: updated multipliers
OSCDFT: -1.1466131E+00
OSCDFT: convergence test of 4.7057324E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.7057324E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 58.3 secs
total energy = -722.69470694 Ry
estimated scf accuracy < 0.03631105 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.30 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 4; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 58.3 secs
Davidson diagonalization with overlap
ethr = 3.74E-05, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8372
OSCDFT: eigenvalue
OSCDFT: 0.0019 0.2592 0.2592 0.3154 1.0016
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6575 0.7534 0.0000 0.0000
OSCDFT: -0.0000 0.7534 -0.6575 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 1.0016 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2592 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2592 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0019
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1202
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2448 0.2448 0.2998 0.3308
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6514 0.7587 -0.0000 -0.0000
OSCDFT: -0.0000 0.7587 -0.6514 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3308 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2448 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2448 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2998 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 2.5758539E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1466131E+00
OSCDFT: updated multipliers
OSCDFT: -1.1337338E+00
OSCDFT: convergence test of 2.5758539E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.5758539E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 58.6 secs
total energy = -722.68529395 Ry
estimated scf accuracy < 0.00171585 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.56 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 5; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 58.6 secs
Davidson diagonalization with overlap
ethr = 1.77E-06, avg # of iterations = 3.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8105
OSCDFT: eigenvalue
OSCDFT: 0.0061 0.2599 0.2599 0.3155 0.9692
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6657 0.7462 0.0000 0.0000
OSCDFT: -0.0000 0.7462 -0.6657 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9692 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2599 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2599 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3155 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0061
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1216
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2454 0.2454 0.2998 0.3311
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6518 0.7584 -0.0000 -0.0000
OSCDFT: -0.0000 0.7584 -0.6518 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3311 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2454 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2454 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2998 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -6.6104489E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1337338E+00
OSCDFT: updated multipliers
OSCDFT: -1.1370391E+00
OSCDFT: convergence test of 6.6104489E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 6.6104489E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 58.9 secs
total energy = -722.67018778 Ry
estimated scf accuracy < 0.00694171 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.42 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 6; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 58.9 secs
Davidson diagonalization with overlap
ethr = 1.77E-06, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8272
OSCDFT: eigenvalue
OSCDFT: 0.0041 0.2606 0.2606 0.3157 0.9861
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7530 0.6580 0.0000 0.0000
OSCDFT: -0.0000 0.6580 -0.7530 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9861 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2606 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2606 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3157 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0041
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1235
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2460 0.2460 0.3000 0.3315
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6493 0.7605 -0.0000 -0.0000
OSCDFT: -0.0000 0.7605 -0.6493 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3315 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2460 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2460 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.0300996E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1370391E+00
OSCDFT: updated multipliers
OSCDFT: -1.1318886E+00
OSCDFT: convergence test of 1.0300996E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.0300996E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 59.2 secs
total energy = -722.67756720 Ry
estimated scf accuracy < 0.01167679 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.37 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 7; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 59.2 secs
Davidson diagonalization with overlap
ethr = 1.77E-06, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8294
OSCDFT: eigenvalue
OSCDFT: 0.0026 0.2600 0.2600 0.3156 0.9912
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.5354 -0.8446 0.0000 0.0000
OSCDFT: -0.0000 -0.8446 0.5354 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9912 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2600 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2600 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3156 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0026
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1220
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2455 0.2455 0.2999 0.3312
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6740 0.7387 -0.0000 -0.0000
OSCDFT: -0.0000 0.7387 -0.6740 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3312 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2455 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2455 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2999 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.5378432E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1318886E+00
OSCDFT: updated multipliers
OSCDFT: -1.1241993E+00
OSCDFT: convergence test of 1.5378432E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.5378432E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 59.5 secs
total energy = -722.68047169 Ry
estimated scf accuracy < 0.00184225 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.54 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 8; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 59.5 secs
Davidson diagonalization with overlap
ethr = 1.77E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8105
OSCDFT: eigenvalue
OSCDFT: 0.0051 0.2600 0.2600 0.3155 0.9698
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5762 0.8173 0.0000 0.0000
OSCDFT: -0.0000 0.8173 -0.5762 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9698 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2600 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2600 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3155 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0051
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1218
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2455 0.2455 0.2998 0.3311
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6815 0.7318 -0.0000 -0.0000
OSCDFT: -0.0000 0.7318 -0.6815 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3311 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2455 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2455 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2998 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -5.9868328E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1241993E+00
OSCDFT: updated multipliers
OSCDFT: -1.1271928E+00
OSCDFT: convergence test of 5.9868328E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 5.9868328E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 59.8 secs
total energy = -722.67021743 Ry
estimated scf accuracy < 0.00017745 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.49 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 9; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 59.8 secs
Davidson diagonalization with overlap
ethr = 1.83E-07, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8157
OSCDFT: eigenvalue
OSCDFT: 0.0045 0.2600 0.2600 0.3155 0.9757
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6138 0.7895 0.0000 0.0000
OSCDFT: -0.0000 0.7895 -0.6138 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9757 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2600 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2600 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3155 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1217
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2454 0.2454 0.2998 0.3311
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6203 -0.7844 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7844 0.6203 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3311 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2454 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2454 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2998 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -7.8716695E-05
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1271928E+00
OSCDFT: updated multipliers
OSCDFT: -1.1272321E+00
OSCDFT: convergence test of 7.8716695E-05 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 7.8716695E-05 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 60.1 secs
total energy = -722.67309750 Ry
estimated scf accuracy < 0.00022465 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.49 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 10; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 60.1 secs
Davidson diagonalization with overlap
ethr = 1.83E-07, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8160
OSCDFT: eigenvalue
OSCDFT: 0.0044 0.2599 0.2599 0.3155 0.9763
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6077 -0.7941 0.0000 0.0000
OSCDFT: -0.0000 -0.7941 0.6077 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9763 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2599 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2599 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3155 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0044
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1215
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2454 0.2454 0.2998 0.3310
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6630 0.7486 -0.0000 -0.0000
OSCDFT: -0.0000 0.7486 -0.6630 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3310 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2454 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2454 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2998 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 5.3179581E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1272321E+00
OSCDFT: updated multipliers
OSCDFT: -1.1269662E+00
OSCDFT: convergence test of 5.3179581E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 5.3179581E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 60.5 secs
total energy = -722.67339534 Ry
estimated scf accuracy < 0.00007875 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 11 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 11; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 60.5 secs
Davidson diagonalization with overlap
ethr = 8.12E-08, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8151
OSCDFT: eigenvalue
OSCDFT: 0.0044 0.2599 0.2599 0.3155 0.9755
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6169 0.7870 0.0000 0.0000
OSCDFT: -0.0000 0.7870 -0.6169 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9755 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2599 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2599 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3155 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0044
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1214
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2453 0.2453 0.2997 0.3310
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6136 -0.7896 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7896 0.6136 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3310 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -3.2459634E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1269662E+00
OSCDFT: updated multipliers
OSCDFT: -1.1271285E+00
OSCDFT: convergence test of 3.2459634E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.2459634E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 60.8 secs
total energy = -722.67297869 Ry
estimated scf accuracy < 0.00001004 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 12 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 12; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 60.8 secs
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 3.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8144
OSCDFT: eigenvalue
OSCDFT: 0.0044 0.2599 0.2599 0.3155 0.9748
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6121 0.7907 0.0000 0.0000
OSCDFT: -0.0000 0.7907 -0.6121 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9748 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2599 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2599 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3155 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0044
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1214
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2453 0.2453 0.2997 0.3310
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6751 0.7377 -0.0000 -0.0000
OSCDFT: -0.0000 0.7377 -0.6751 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3310 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.0465998E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1271285E+00
OSCDFT: updated multipliers
OSCDFT: -1.1276518E+00
OSCDFT: convergence test of 1.0465998E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.0465998E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 61.1 secs
total energy = -722.67262747 Ry
estimated scf accuracy < 0.00000147 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 13 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 13; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 61.1 secs
Davidson diagonalization with overlap
ethr = 1.52E-09, avg # of iterations = 3.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8142
OSCDFT: eigenvalue
OSCDFT: 0.0045 0.2599 0.2599 0.3155 0.9744
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6450 -0.7642 0.0000 0.0000
OSCDFT: -0.0000 -0.7642 0.6450 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9744 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2599 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2599 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3155 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1214
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2454 0.2454 0.2997 0.3310
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6837 0.7298 -0.0000 -0.0000
OSCDFT: -0.0000 0.7298 -0.6837 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3310 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2454 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2454 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.3539838E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1276518E+00
OSCDFT: updated multipliers
OSCDFT: -1.1283288E+00
OSCDFT: convergence test of 1.3539838E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.3539838E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 61.4 secs
total energy = -722.67247727 Ry
estimated scf accuracy < 0.00000094 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 14 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 14; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 61.4 secs
Davidson diagonalization with overlap
ethr = 9.72E-10, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8145
OSCDFT: eigenvalue
OSCDFT: 0.0044 0.2599 0.2599 0.3155 0.9749
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6338 0.7735 0.0000 0.0000
OSCDFT: -0.0000 0.7735 -0.6338 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9749 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2599 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2599 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3155 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0044
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1214
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2453 0.2453 0.2997 0.3310
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6407 0.7678 -0.0000 -0.0000
OSCDFT: -0.0000 0.7678 -0.6407 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3310 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -9.2455518E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1283288E+00
OSCDFT: updated multipliers
OSCDFT: -1.1287911E+00
OSCDFT: convergence test of 9.2455518E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 9.2455518E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 61.7 secs
total energy = -722.67268611 Ry
estimated scf accuracy < 0.00000530 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 15 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 15; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 61.7 secs
Davidson diagonalization with overlap
ethr = 9.72E-10, avg # of iterations = 3.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8147
OSCDFT: eigenvalue
OSCDFT: 0.0044 0.2598 0.2598 0.3154 0.9752
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.5773 -0.8165 0.0000 0.0000
OSCDFT: -0.0000 -0.8165 0.5773 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9752 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2598 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2598 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0044
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1213
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2453 0.2453 0.2997 0.3310
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6960 0.7180 -0.0000 -0.0000
OSCDFT: -0.0000 0.7180 -0.6960 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3310 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -6.4570925E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1287911E+00
OSCDFT: updated multipliers
OSCDFT: -1.1291139E+00
OSCDFT: convergence test of 6.4570925E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 6.4570925E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 62.0 secs
total energy = -722.67282202 Ry
estimated scf accuracy < 0.00000207 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 16 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 16; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 62.0 secs
Davidson diagonalization with overlap
ethr = 9.72E-10, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8146
OSCDFT: eigenvalue
OSCDFT: 0.0044 0.2598 0.2598 0.3154 0.9751
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7056 0.7086 0.0000 0.0000
OSCDFT: -0.0000 0.7086 -0.7056 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9751 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2598 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2598 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0044
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1213
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2453 0.2453 0.2997 0.3310
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6431 -0.7657 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7657 0.6431 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3310 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -6.9802828E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1291139E+00
OSCDFT: updated multipliers
OSCDFT: -1.1294630E+00
OSCDFT: convergence test of 6.9802828E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 6.9802828E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 62.3 secs
total energy = -722.67279664 Ry
estimated scf accuracy < 0.00000449 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 17 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 17; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 62.3 secs
Davidson diagonalization with overlap
ethr = 9.72E-10, avg # of iterations = 3.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8149
OSCDFT: eigenvalue
OSCDFT: 0.0044 0.2599 0.2599 0.3154 0.9753
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6483 -0.7614 0.0000 0.0000
OSCDFT: -0.0000 -0.7614 0.6483 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9753 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2599 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2599 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0044
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1213
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2453 0.2453 0.2997 0.3310
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6656 0.7463 -0.0000 -0.0000
OSCDFT: -0.0000 0.7463 -0.6656 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3310 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -5.1551799E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1294630E+00
OSCDFT: updated multipliers
OSCDFT: -1.1297207E+00
OSCDFT: convergence test of 5.1551799E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 5.1551799E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 62.6 secs
total energy = -722.67288464 Ry
estimated scf accuracy < 0.00002497 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 18 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 18; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 62.6 secs
Davidson diagonalization with overlap
ethr = 9.72E-10, avg # of iterations = 3.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8151
OSCDFT: eigenvalue
OSCDFT: 0.0043 0.2598 0.2598 0.3154 0.9757
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6736 0.7391 0.0000 0.0000
OSCDFT: -0.0000 0.7391 -0.6736 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9757 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2598 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2598 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0043
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1212
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2453 0.2453 0.2997 0.3309
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6345 0.7729 -0.0000 -0.0000
OSCDFT: -0.0000 0.7729 -0.6345 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3309 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -8.2363704E-05
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1297207E+00
OSCDFT: updated multipliers
OSCDFT: -1.1297619E+00
OSCDFT: convergence test of 8.2363704E-05 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 8.2363704E-05 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 62.9 secs
total energy = -722.67309614 Ry
estimated scf accuracy < 0.00000386 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 19 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 19; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 62.9 secs
Davidson diagonalization with overlap
ethr = 9.72E-10, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8147
OSCDFT: eigenvalue
OSCDFT: 0.0044 0.2598 0.2598 0.3154 0.9753
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.5740 -0.8189 0.0000 0.0000
OSCDFT: -0.0000 -0.8189 0.5740 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9753 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2598 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2598 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0044
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1212
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2453 0.2453 0.2997 0.3309
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6266 -0.7794 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7794 0.6266 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3309 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -4.8804645E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1297619E+00
OSCDFT: updated multipliers
OSCDFT: -1.1300059E+00
OSCDFT: convergence test of 4.8804645E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.8804645E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.197) charge= 8.0975 magn= 0.1458
atom 2 (R=0.206) charge= 8.4834 magn= 0.6085
atom 3 (R=0.197) charge= 8.0774 magn= 0.0764
atom 4 (R=0.197) charge= 8.0774 magn= 0.0764
atom 5 (R=0.197) charge= 5.1628 magn= -0.0071
atom 6 (R=0.197) charge= 5.1325 magn= -0.0694
atom 7 (R=0.197) charge= 5.1496 magn= -0.0210
atom 8 (R=0.197) charge= 5.1631 magn= -0.0106
atom 9 (R=0.197) charge= 5.1496 magn= -0.0210
atom 10 (R=0.197) charge= 5.1631 magn= -0.0106
atom 11 (R=0.197) charge= 5.1325 magn= -0.0694
atom 12 (R=0.197) charge= 5.1628 magn= -0.0071
total cpu time spent up to now is 63.2 secs
End of self-consistent calculation
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8146
OSCDFT: eigenvalue
OSCDFT: 0.0044 0.2598 0.2598 0.3154 0.9751
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6749 0.7379 0.0000 0.0000
OSCDFT: -0.0000 0.7379 -0.6749 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9751 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2598 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2598 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0044
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1212
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2453 0.2453 0.2997 0.3309
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6194 -0.7851 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7851 0.6194 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3309 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-48.9161 -48.8943 -48.8502 -47.0952 -25.3079 -25.2870 -25.2870 -25.2109
-25.2108 -25.1519 -25.1519 -25.1135 -24.9451 -23.5808 -23.5808 -23.1526
-12.7999 -10.0278 -9.3209 -9.0922 -8.7526 -8.4961 -8.4575 -7.8673
-1.7411 3.1033 3.1034 3.2564 3.6702 3.7313 3.7313 4.5932
5.1191 5.1809 5.1809 5.7051 5.7051 6.5196 6.5211 6.8312
6.8312 7.2690 7.4511 7.4511 7.6560 7.6560 8.1540 8.1540
9.3242 9.3744 9.7324 9.9545 11.0748 11.5885 11.5885 12.1095
12.1095 12.5097 12.5097
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-48.7666 -48.7616 -48.6091 -46.1985 -25.2417 -25.1230 -25.1229 -25.0550
-25.0382 -25.0382 -24.8767 -24.8645 -24.8644 -23.0375 -23.0375 -21.8372
-10.0572 -9.3320 -9.1510 -8.8020 -8.5133 -8.4884 -8.1890 -7.9303
3.1326 3.1326 3.1694 3.6758 3.7395 3.7395 4.0181 4.5636
5.2003 5.2003 5.3887 5.7041 5.7041 6.4589 6.4937 6.8352
6.8352 7.1754 7.4419 7.4419 7.6406 7.6406 8.1254 8.1254
9.7443 9.9762 10.3930 11.6089 11.7049 11.7049 12.1737 12.1737
12.4578 12.6162 12.6162
the Fermi energy is 9.3493 ev
! total energy = -722.67289791 Ry
estimated scf accuracy < 0.00000052 Ry
smearing contrib. (-TS) = -0.00545487 Ry
internal energy E=F+TS = -722.66744304 Ry
OSCDFT energy = 1.10265978 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
convergence has been achieved in 19 iterations
OSCDFT DEBUG: oscdft_new_ns from oscdft_get_forces
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00042092
atom 4 type 1 force = 0.00000000 0.00000000 -0.00042092
atom 5 type 3 force = 0.00000000 0.00000000 -0.00938595
atom 6 type 3 force = 0.00000000 0.00000000 -0.00109841
atom 7 type 3 force = 0.00000000 0.00000000 -0.01048262
atom 8 type 3 force = 0.00000000 0.00000000 -0.00333022
atom 9 type 3 force = 0.00000000 0.00000000 0.01048262
atom 10 type 3 force = 0.00000000 0.00000000 0.00333022
atom 11 type 3 force = 0.00000000 0.00000000 0.00109841
atom 12 type 3 force = 0.00000000 0.00000000 0.00938595
OS-CDFT contribution to forces:
atom 1 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 oscdft force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 oscdft force = 0.00000000 0.00000000 -0.00003005
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00003005
atom 5 type 3 oscdft force = 0.00000000 0.00000000 -0.00000107
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00130597
atom 7 type 3 oscdft force = 0.00000000 0.00000000 -0.00109541
atom 8 type 3 oscdft force = 0.00000000 0.00000000 -0.00000100
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00109541
atom 10 type 3 oscdft force = 0.00000000 0.00000000 0.00000100
atom 11 type 3 oscdft force = 0.00000000 0.00000000 -0.00130597
atom 12 type 3 oscdft force = 0.00000000 0.00000000 0.00000107
Total force = 0.020516 Total SCF correction = 0.003182
SCF correction compared to forces is large: reduce conv_thr to get better values
Entering Dynamics: iteration = 6
<vel(dt)|acc(dt)> = 0.89298972
ATOMIC_POSITIONS (angstrom)
Ti -0.0000000000 -0.0000000000 -0.0000000000
Ti1 1.8900000000 1.8900000000 4.7550000000
Ti -0.0000000000 1.8900000000 2.3270179010
Ti 1.8900000000 -0.0000000000 7.1829820990
O -0.0000000000 -0.0000000000 1.8145986612
O 1.8900000000 1.8900000000 6.6755786335
O -0.0000000000 1.8900000000 4.1512156675
O 1.8900000000 -0.0000000000 9.0079064986
O 1.8900000000 -0.0000000000 5.3587843325
O -0.0000000000 1.8900000000 0.5020935014
O 1.8900000000 1.8900000000 2.8344213665
O -0.0000000000 -0.0000000000 7.6954013388
Writing config-only to output data dir ./anatase.save/
NEW-OLD atomic charge density approx. for the potential
Generating pointlists ...
total cpu time spent up to now is 63.5 secs
per-process dynamical memory: 97.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 1; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 63.5 secs
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7918
OSCDFT: eigenvalue
OSCDFT: 0.0037 0.2600 0.2600 0.3168 0.9512
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6162 -0.7876 0.0000 0.0000
OSCDFT: -0.0000 -0.7876 0.6162 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9512 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2600 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2600 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3168 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0037
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1174
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2454 0.2454 0.3009 0.3257
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6483 0.7613 -0.0000 -0.0000
OSCDFT: -0.0000 0.7613 -0.6483 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3257 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2454 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2454 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3009 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -2.4600724E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1300059E+00
OSCDFT: updated multipliers
OSCDFT: -1.1423063E+00
OSCDFT: convergence test of 2.4600724E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.4600724E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 63.9 secs
total energy = -722.64807908 Ry
estimated scf accuracy < 0.04669192 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.70 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 2; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 63.9 secs
Davidson diagonalization with overlap
ethr = 4.81E-05, avg # of iterations = 3.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8397
OSCDFT: eigenvalue
OSCDFT: 0.0166 0.2639 0.2639 0.3177 0.9776
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6303 0.7763 0.0000 0.0000
OSCDFT: -0.0000 0.7763 -0.6303 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9776 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2639 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2639 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3177 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0166
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1279
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2488 0.2488 0.3015 0.3287
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6737 0.7390 -0.0000 -0.0000
OSCDFT: -0.0000 0.7390 -0.6737 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3287 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2488 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2488 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3015 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.8189735E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1423063E+00
OSCDFT: updated multipliers
OSCDFT: -1.1413968E+00
OSCDFT: convergence test of 1.8189735E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.8189735E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 64.3 secs
total energy = -722.67296548 Ry
estimated scf accuracy < 0.13053349 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.18 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 3; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 64.3 secs
Davidson diagonalization with overlap
ethr = 4.81E-05, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8626
OSCDFT: eigenvalue
OSCDFT: 0.0001 0.2613 0.2613 0.3171 1.0228
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6849 0.7287 0.0000 0.0000
OSCDFT: -0.0000 0.7287 -0.6849 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 1.0228 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2613 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2613 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3171 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0001
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1220
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2466 0.2466 0.3009 0.3278
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6938 0.7202 -0.0000 -0.0000
OSCDFT: -0.0000 0.7202 -0.6938 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3278 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2466 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2466 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3009 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 4.6971393E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1413968E+00
OSCDFT: updated multipliers
OSCDFT: -1.1179111E+00
OSCDFT: convergence test of 4.6971393E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 4.6971393E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 64.6 secs
total energy = -722.69461738 Ry
estimated scf accuracy < 0.03491197 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.28 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 4; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 64.6 secs
Davidson diagonalization with overlap
ethr = 3.60E-05, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8405
OSCDFT: eigenvalue
OSCDFT: 0.0014 0.2599 0.2599 0.3156 1.0037
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7819 0.6234 0.0000 0.0000
OSCDFT: -0.0000 0.6234 -0.7819 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 1.0037 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2599 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2599 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3156 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0014
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1172
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2453 0.2453 0.2999 0.3266
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6852 0.7283 -0.0000 -0.0000
OSCDFT: -0.0000 0.7283 -0.6852 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3266 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2999 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 2.7855558E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1179111E+00
OSCDFT: updated multipliers
OSCDFT: -1.1039833E+00
OSCDFT: convergence test of 2.7855558E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.7855558E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 64.9 secs
total energy = -722.68626704 Ry
estimated scf accuracy < 0.00379943 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.55 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 5; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 64.9 secs
Davidson diagonalization with overlap
ethr = 3.92E-06, avg # of iterations = 3.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8097
OSCDFT: eigenvalue
OSCDFT: 0.0054 0.2605 0.2605 0.3156 0.9677
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5738 0.8190 0.0000 0.0000
OSCDFT: -0.0000 0.8190 -0.5738 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9677 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2605 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2605 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3156 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0054
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1184
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2458 0.2458 0.2999 0.3269
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.7043 0.7099 -0.0000 -0.0000
OSCDFT: -0.0000 0.7099 -0.7043 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3269 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2458 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2458 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2999 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -8.1076245E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1039833E+00
OSCDFT: updated multipliers
OSCDFT: -1.1080371E+00
OSCDFT: convergence test of 8.1076245E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 8.1076245E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 65.2 secs
total energy = -722.66984068 Ry
estimated scf accuracy < 0.00502302 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.40 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 6; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 65.2 secs
Davidson diagonalization with overlap
ethr = 3.92E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8291
OSCDFT: eigenvalue
OSCDFT: 0.0041 0.2613 0.2613 0.3161 0.9863
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6046 0.7965 0.0000 0.0000
OSCDFT: -0.0000 0.7965 -0.6046 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9863 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2613 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2613 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3161 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0041
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1208
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2465 0.2465 0.3002 0.3276
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6446 0.7646 -0.0000 -0.0000
OSCDFT: -0.0000 0.7646 -0.6446 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3276 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2465 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2465 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3002 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.0513008E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1080371E+00
OSCDFT: updated multipliers
OSCDFT: -1.1027806E+00
OSCDFT: convergence test of 1.0513008E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.0513008E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 65.5 secs
total energy = -722.67785195 Ry
estimated scf accuracy < 0.02030946 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.32 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 7; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 65.5 secs
Davidson diagonalization with overlap
ethr = 3.92E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8370
OSCDFT: eigenvalue
OSCDFT: 0.0020 0.2607 0.2607 0.3160 0.9977
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6769 0.7361 0.0000 0.0000
OSCDFT: -0.0000 0.7361 -0.6769 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9977 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2607 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2607 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3160 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0020
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1193
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2460 0.2460 0.3000 0.3273
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6624 0.7492 -0.0000 -0.0000
OSCDFT: -0.0000 0.7492 -0.6624 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3273 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2460 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2460 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 2.1921551E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1027806E+00
OSCDFT: updated multipliers
OSCDFT: -1.0918199E+00
OSCDFT: convergence test of 2.1921551E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.1921551E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 65.8 secs
total energy = -722.68397591 Ry
estimated scf accuracy < 0.00016558 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.46 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 8; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 65.8 secs
Davidson diagonalization with overlap
ethr = 1.71E-07, avg # of iterations = 4.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8179
OSCDFT: eigenvalue
OSCDFT: 0.0038 0.2606 0.2606 0.3158 0.9771
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6922 0.7217 0.0000 0.0000
OSCDFT: -0.0000 0.7217 -0.6922 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9771 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2606 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2606 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3158 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0038
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1187
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2459 0.2459 0.2999 0.3270
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6768 0.7361 -0.0000 -0.0000
OSCDFT: -0.0000 0.7361 -0.6768 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3270 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2459 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2459 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2999 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.3308106E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0918199E+00
OSCDFT: updated multipliers
OSCDFT: -1.0911544E+00
OSCDFT: convergence test of 1.3308106E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.3308106E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 66.2 secs
total energy = -722.67394411 Ry
estimated scf accuracy < 0.00000704 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.48 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 9; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 66.2 secs
Davidson diagonalization with overlap
ethr = 7.26E-09, avg # of iterations = 5.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8148
OSCDFT: eigenvalue
OSCDFT: 0.0038 0.2603 0.2603 0.3156 0.9748
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.7060 -0.7082 0.0000 0.0000
OSCDFT: -0.0000 -0.7082 0.7060 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9748 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2603 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2603 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3156 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0038
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1177
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2456 0.2456 0.2997 0.3268
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6618 0.7497 -0.0000 -0.0000
OSCDFT: -0.0000 0.7497 -0.6618 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3268 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2456 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2456 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.0422230E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0911544E+00
OSCDFT: updated multipliers
OSCDFT: -1.0916756E+00
OSCDFT: convergence test of 1.0422230E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.0422230E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 66.5 secs
total energy = -722.67278198 Ry
estimated scf accuracy < 0.00047235 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 10; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 66.5 secs
Davidson diagonalization with overlap
ethr = 7.26E-09, avg # of iterations = 4.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8125
OSCDFT: eigenvalue
OSCDFT: 0.0043 0.2604 0.2604 0.3156 0.9718
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6629 0.7487 0.0000 0.0000
OSCDFT: -0.0000 0.7487 -0.6629 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9718 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2604 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2604 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3156 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0043
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1180
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2457 0.2457 0.2997 0.3269
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6277 -0.7785 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7785 0.6277 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3269 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2457 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2457 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -3.9873164E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0916756E+00
OSCDFT: updated multipliers
OSCDFT: -1.0936692E+00
OSCDFT: convergence test of 3.9873164E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.9873164E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 66.9 secs
total energy = -722.67135425 Ry
estimated scf accuracy < 0.00001847 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.48 Bohr mag/cell
iteration # 11 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 11; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 66.9 secs
Davidson diagonalization with overlap
ethr = 7.26E-09, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8159
OSCDFT: eigenvalue
OSCDFT: 0.0041 0.2606 0.2606 0.3158 0.9748
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6616 0.7498 0.0000 0.0000
OSCDFT: -0.0000 0.7498 -0.6616 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9748 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2606 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2606 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3158 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0041
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1187
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2459 0.2459 0.2999 0.3270
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6547 0.7559 -0.0000 -0.0000
OSCDFT: -0.0000 0.7559 -0.6547 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3270 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2459 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2459 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2999 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -9.9266360E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0936692E+00
OSCDFT: updated multipliers
OSCDFT: -1.0941655E+00
OSCDFT: convergence test of 9.9266360E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 9.9266360E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 67.2 secs
total energy = -722.67281102 Ry
estimated scf accuracy < 0.00019933 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.46 Bohr mag/cell
iteration # 12 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 12; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 67.2 secs
Davidson diagonalization with overlap
ethr = 7.26E-09, avg # of iterations = 3.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8181
OSCDFT: eigenvalue
OSCDFT: 0.0038 0.2606 0.2606 0.3158 0.9774
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.4976 -0.8674 0.0000 0.0000
OSCDFT: -0.0000 -0.8674 0.4976 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9774 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2606 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2606 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3158 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0038
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1186
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2459 0.2459 0.2999 0.3270
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6607 0.7506 -0.0000 -0.0000
OSCDFT: -0.0000 0.7506 -0.6607 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3270 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2459 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2459 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2999 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.5896110E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0941655E+00
OSCDFT: updated multipliers
OSCDFT: -1.0933707E+00
OSCDFT: convergence test of 1.5896110E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.5896110E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 67.5 secs
total energy = -722.67407758 Ry
estimated scf accuracy < 0.00000556 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.47 Bohr mag/cell
iteration # 13 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 13; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 67.5 secs
Davidson diagonalization with overlap
ethr = 5.73E-09, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8165
OSCDFT: eigenvalue
OSCDFT: 0.0039 0.2605 0.2605 0.3157 0.9758
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6935 -0.7205 0.0000 0.0000
OSCDFT: -0.0000 -0.7205 0.6935 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9758 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2605 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2605 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3157 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0039
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1185
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2458 0.2458 0.2998 0.3270
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6495 0.7604 -0.0000 -0.0000
OSCDFT: -0.0000 0.7604 -0.6495 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3270 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2458 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2458 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2998 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.5160051E-05
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0933707E+00
OSCDFT: updated multipliers
OSCDFT: -1.0933783E+00
OSCDFT: convergence test of 1.5160051E-05 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.5160051E-05 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 67.9 secs
total energy = -722.67329480 Ry
estimated scf accuracy < 0.00000308 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.47 Bohr mag/cell
iteration # 14 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 14; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 67.9 secs
Davidson diagonalization with overlap
ethr = 3.17E-09, avg # of iterations = 4.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8161
OSCDFT: eigenvalue
OSCDFT: 0.0039 0.2605 0.2605 0.3156 0.9756
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7161 0.6980 0.0000 0.0000
OSCDFT: -0.0000 0.6980 -0.7161 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9756 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2605 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2605 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3156 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0039
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1183
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2458 0.2458 0.2998 0.3269
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.5848 -0.8111 -0.0000 -0.0000
OSCDFT: -0.0000 -0.8111 0.5848 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3269 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2458 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2458 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2998 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -1.9160369E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0933783E+00
OSCDFT: updated multipliers
OSCDFT: -1.0934741E+00
OSCDFT: convergence test of 1.9160369E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.9160369E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 68.2 secs
total energy = -722.67320931 Ry
estimated scf accuracy < 0.00000359 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.47 Bohr mag/cell
iteration # 15 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 15; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 68.2 secs
Davidson diagonalization with overlap
ethr = 3.17E-09, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8157
OSCDFT: eigenvalue
OSCDFT: 0.0039 0.2605 0.2605 0.3156 0.9752
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7000 0.7141 0.0000 0.0000
OSCDFT: -0.0000 0.7141 -0.7000 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9752 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2605 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2605 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3156 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0039
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1183
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2458 0.2458 0.2998 0.3269
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6765 0.7365 -0.0000 -0.0000
OSCDFT: -0.0000 0.7365 -0.6765 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3269 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2458 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2458 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2998 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -6.3877809E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0934741E+00
OSCDFT: updated multipliers
OSCDFT: -1.0937935E+00
OSCDFT: convergence test of 6.3877809E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 6.3877809E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.197) charge= 8.1000 magn= 0.1394
atom 2 (R=0.206) charge= 8.4812 magn= 0.6103
atom 3 (R=0.197) charge= 8.0811 magn= 0.0742
atom 4 (R=0.197) charge= 8.0811 magn= 0.0742
atom 5 (R=0.197) charge= 5.1683 magn= -0.0067
atom 6 (R=0.197) charge= 5.1284 magn= -0.0657
atom 7 (R=0.197) charge= 5.1470 magn= -0.0198
atom 8 (R=0.197) charge= 5.1682 magn= -0.0099
atom 9 (R=0.197) charge= 5.1470 magn= -0.0198
atom 10 (R=0.197) charge= 5.1682 magn= -0.0099
atom 11 (R=0.197) charge= 5.1284 magn= -0.0657
atom 12 (R=0.197) charge= 5.1683 magn= -0.0067
total cpu time spent up to now is 68.5 secs
End of self-consistent calculation
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8159
OSCDFT: eigenvalue
OSCDFT: 0.0039 0.2605 0.2605 0.3156 0.9753
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6606 0.7507 0.0000 0.0000
OSCDFT: -0.0000 0.7507 -0.6606 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9753 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2605 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2605 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3156 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0039
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1183
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2458 0.2458 0.2998 0.3269
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6506 0.7594 -0.0000 -0.0000
OSCDFT: -0.0000 0.7594 -0.6506 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3269 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2458 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2458 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2998 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-48.9107 -48.8877 -48.8446 -47.1053 -25.3273 -25.2890 -25.2890 -25.1976
-25.1976 -25.1468 -25.1468 -25.1147 -24.9523 -23.5886 -23.5886 -23.1449
-12.3993 -10.0458 -9.3203 -9.0952 -8.7732 -8.5129 -8.4492 -7.8431
-1.6433 3.0759 3.0759 3.2219 3.6694 3.7222 3.7222 4.6022
5.1012 5.1520 5.1521 5.7078 5.7078 6.5174 6.5237 6.8246
6.8246 7.2725 7.4595 7.4595 7.6783 7.6783 8.1653 8.1653
9.3144 9.3738 9.7415 9.9731 11.0701 11.5987 11.5987 12.1288
12.1288 12.5210 12.5210
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-48.7649 -48.7591 -48.6162 -46.2054 -25.2628 -25.1319 -25.1319 -25.0563
-25.0292 -25.0292 -24.8862 -24.8743 -24.8743 -23.0431 -23.0431 -21.8213
-10.0736 -9.3299 -9.1440 -8.8214 -8.5233 -8.4808 -8.1509 -7.9045
3.1044 3.1044 3.1388 3.6766 3.7315 3.7315 4.0170 4.5775
5.1711 5.1711 5.4044 5.7087 5.7087 6.4663 6.4958 6.8288
6.8288 7.1866 7.4511 7.4511 7.6647 7.6647 8.1386 8.1386
9.7296 9.9733 10.3887 11.6059 11.7113 11.7113 12.1918 12.1918
12.4619 12.6248 12.6248
the Fermi energy is 9.3441 ev
! total energy = -722.67299056 Ry
estimated scf accuracy < 0.00000098 Ry
smearing contrib. (-TS) = -0.00538105 Ry
internal energy E=F+TS = -722.66760951 Ry
OSCDFT energy = 1.06732371 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.47 Bohr mag/cell
convergence has been achieved in 15 iterations
OSCDFT DEBUG: oscdft_new_ns from oscdft_get_forces
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 -0.00255246
atom 4 type 1 force = 0.00000000 0.00000000 0.00255246
atom 5 type 3 force = 0.00000000 0.00000000 0.00464032
atom 6 type 3 force = 0.00000000 0.00000000 -0.00335145
atom 7 type 3 force = 0.00000000 0.00000000 0.00534114
atom 8 type 3 force = 0.00000000 0.00000000 -0.00432828
atom 9 type 3 force = 0.00000000 0.00000000 -0.00534114
atom 10 type 3 force = 0.00000000 0.00000000 0.00432828
atom 11 type 3 force = 0.00000000 0.00000000 0.00335145
atom 12 type 3 force = 0.00000000 0.00000000 -0.00464032
OS-CDFT contribution to forces:
atom 1 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 oscdft force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 oscdft force = 0.00000000 0.00000000 -0.00003062
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00003062
atom 5 type 3 oscdft force = 0.00000000 0.00000000 -0.00000137
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00126138
atom 7 type 3 oscdft force = 0.00000000 0.00000000 -0.00099502
atom 8 type 3 oscdft force = 0.00000000 0.00000000 -0.00000070
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00099502
atom 10 type 3 oscdft force = 0.00000000 0.00000000 0.00000070
atom 11 type 3 oscdft force = 0.00000000 0.00000000 -0.00126138
atom 12 type 3 oscdft force = 0.00000000 0.00000000 0.00000137
Total force = 0.013156 Total SCF correction = 0.004519
SCF correction compared to forces is large: reduce conv_thr to get better values
Entering Dynamics: iteration = 7
<vel(dt)|acc(dt)> = -0.98185756
ATOMIC_POSITIONS (angstrom)
Ti -0.0000000000 -0.0000000000 -0.0000000000
Ti1 1.8900000000 1.8900000000 4.7550000000
Ti -0.0000000000 1.8900000000 2.3296536421
Ti 1.8900000000 -0.0000000000 7.1803463579
O -0.0000000000 -0.0000000000 1.8171211025
O 1.8900000000 1.8900000000 6.6730568378
O -0.0000000000 1.8900000000 4.1546557139
O 1.8900000000 -0.0000000000 9.0048043166
O 1.8900000000 -0.0000000000 5.3553442861
O -0.0000000000 1.8900000000 0.5051956834
O 1.8900000000 1.8900000000 2.8369431622
O -0.0000000000 -0.0000000000 7.6928788975
Writing config-only to output data dir ./anatase.save/
NEW-OLD atomic charge density approx. for the potential
Generating pointlists ...
total cpu time spent up to now is 68.8 secs
per-process dynamical memory: 97.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 1; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 68.8 secs
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8173
OSCDFT: eigenvalue
OSCDFT: 0.0046 0.2609 0.2609 0.3156 0.9753
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7340 0.6791 0.0000 0.0000
OSCDFT: -0.0000 0.6791 -0.7340 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9753 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2609 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2609 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3156 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0046
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1202
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2462 0.2462 0.2997 0.3281
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.5974 -0.8020 -0.0000 -0.0000
OSCDFT: -0.0000 -0.8020 0.5974 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3281 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2462 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2462 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -5.1004854E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0937935E+00
OSCDFT: updated multipliers
OSCDFT: -1.0940485E+00
OSCDFT: convergence test of 5.1004854E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 5.1004854E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 69.1 secs
total energy = -722.67243584 Ry
estimated scf accuracy < 0.00268394 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.42 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 2; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 69.1 secs
Davidson diagonalization with overlap
ethr = 2.77E-06, avg # of iterations = 3.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7777
OSCDFT: eigenvalue
OSCDFT: 0.0046 0.2598 0.2598 0.3153 0.9381
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6280 0.7782 0.0000 0.0000
OSCDFT: -0.0000 0.7782 -0.6280 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9381 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2598 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2598 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3153 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0046
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1175
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2453 0.2453 0.2995 0.3274
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6742 0.7385 -0.0000 -0.0000
OSCDFT: -0.0000 0.7385 -0.6742 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3274 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2995 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -3.7659499E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.0940485E+00
OSCDFT: updated multipliers
OSCDFT: -1.1128783E+00
OSCDFT: convergence test of 3.7659499E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.7659499E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 69.5 secs
total energy = -722.65339620 Ry
estimated scf accuracy < 0.05268195 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.75 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 3; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 69.5 secs
Davidson diagonalization with overlap
ethr = 2.77E-06, avg # of iterations = 2.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8195
OSCDFT: eigenvalue
OSCDFT: 0.0039 0.2606 0.2606 0.3154 0.9790
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6980 -0.7161 0.0000 0.0000
OSCDFT: -0.0000 -0.7161 0.6980 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9790 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2606 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2606 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0039
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1192
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2459 0.2459 0.2996 0.3278
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6348 0.7727 -0.0000 -0.0000
OSCDFT: -0.0000 0.7727 -0.6348 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3278 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2459 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2459 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2996 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 3.2311139E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1128783E+00
OSCDFT: updated multipliers
OSCDFT: -1.1112627E+00
OSCDFT: convergence test of 3.2311139E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.2311139E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 69.8 secs
total energy = -722.67498898 Ry
estimated scf accuracy < 0.00158995 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.42 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 4; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 69.8 secs
Davidson diagonalization with overlap
ethr = 1.64E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8226
OSCDFT: eigenvalue
OSCDFT: 0.0034 0.2604 0.2604 0.3154 0.9831
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6382 0.7699 0.0000 0.0000
OSCDFT: -0.0000 0.7699 -0.6382 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9831 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2604 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2604 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0034
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1188
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2457 0.2457 0.2996 0.3277
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.5820 -0.8132 -0.0000 -0.0000
OSCDFT: -0.0000 -0.8132 0.5820 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3277 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2457 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2457 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2996 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 7.2812262E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1112627E+00
OSCDFT: updated multipliers
OSCDFT: -1.1076221E+00
OSCDFT: convergence test of 7.2812262E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 7.2812262E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 70.1 secs
total energy = -722.67697240 Ry
estimated scf accuracy < 0.00019083 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.45 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 5; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 70.1 secs
Davidson diagonalization with overlap
ethr = 1.97E-07, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8177
OSCDFT: eigenvalue
OSCDFT: 0.0037 0.2602 0.2602 0.3154 0.9784
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.5776 0.8163 0.0000 0.0000
OSCDFT: -0.0000 0.8163 -0.5776 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9784 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2602 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2602 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0037
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1183
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2455 0.2455 0.2996 0.3276
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6502 -0.7597 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7597 0.6502 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3276 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2455 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2455 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2996 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 2.6142368E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1076221E+00
OSCDFT: updated multipliers
OSCDFT: -1.1063150E+00
OSCDFT: convergence test of 2.6142368E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.6142368E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 70.4 secs
total energy = -722.67469639 Ry
estimated scf accuracy < 0.00004876 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.48 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 6; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 70.4 secs
Davidson diagonalization with overlap
ethr = 5.03E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8150
OSCDFT: eigenvalue
OSCDFT: 0.0039 0.2602 0.2602 0.3154 0.9752
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7368 0.6761 0.0000 0.0000
OSCDFT: -0.0000 0.6761 -0.7368 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9752 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2602 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2602 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0039
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1184
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2456 0.2456 0.2996 0.3276
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6463 0.7631 -0.0000 -0.0000
OSCDFT: -0.0000 0.7631 -0.6463 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3276 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2456 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2456 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2996 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -5.5255430E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1063150E+00
OSCDFT: updated multipliers
OSCDFT: -1.1065913E+00
OSCDFT: convergence test of 5.5255430E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 5.5255430E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 70.7 secs
total energy = -722.67315340 Ry
estimated scf accuracy < 0.00000604 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.47 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 7; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 70.7 secs
Davidson diagonalization with overlap
ethr = 6.23E-09, avg # of iterations = 4.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8159
OSCDFT: eigenvalue
OSCDFT: 0.0039 0.2602 0.2602 0.3155 0.9760
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6551 -0.7555 0.0000 0.0000
OSCDFT: -0.0000 -0.7555 0.6551 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9760 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2602 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2602 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3155 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0039
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1186
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2456 0.2456 0.2997 0.3277
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.5638 -0.8259 -0.0000 -0.0000
OSCDFT: -0.0000 -0.8259 0.5638 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3277 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2456 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2456 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.7994425E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1065913E+00
OSCDFT: updated multipliers
OSCDFT: -1.1065013E+00
OSCDFT: convergence test of 1.7994425E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.7994425E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.197) charge= 8.0994 magn= 0.1400
atom 2 (R=0.206) charge= 8.4825 magn= 0.6114
atom 3 (R=0.197) charge= 8.0802 magn= 0.0736
atom 4 (R=0.197) charge= 8.0803 magn= 0.0737
atom 5 (R=0.197) charge= 5.1673 magn= -0.0067
atom 6 (R=0.197) charge= 5.1293 magn= -0.0658
atom 7 (R=0.197) charge= 5.1474 magn= -0.0197
atom 8 (R=0.197) charge= 5.1674 magn= -0.0098
atom 9 (R=0.197) charge= 5.1474 magn= -0.0197
atom 10 (R=0.197) charge= 5.1674 magn= -0.0098
atom 11 (R=0.197) charge= 5.1293 magn= -0.0658
atom 12 (R=0.197) charge= 5.1673 magn= -0.0067
total cpu time spent up to now is 71.0 secs
End of self-consistent calculation
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8161
OSCDFT: eigenvalue
OSCDFT: 0.0039 0.2602 0.2602 0.3155 0.9762
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6660 0.7459 0.0000 0.0000
OSCDFT: -0.0000 0.7459 -0.6660 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9762 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2602 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2602 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3155 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0039
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1186
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2456 0.2456 0.2997 0.3277
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6232 -0.7821 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7821 0.6232 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3277 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2456 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2456 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-48.9123 -48.8884 -48.8483 -47.0915 -25.3260 -25.2898 -25.2895 -25.1997
-25.1993 -25.1502 -25.1502 -25.1150 -24.9527 -23.5758 -23.5758 -23.1355
-12.5188 -10.0454 -9.3234 -9.0911 -8.7732 -8.5106 -8.4503 -7.8435
-1.6850 3.0737 3.0739 3.2251 3.6662 3.7257 3.7259 4.6034
5.1001 5.1520 5.1521 5.7109 5.7110 6.5189 6.5218 6.8246
6.8246 7.2730 7.4560 7.4561 7.6774 7.6774 8.1669 8.1669
9.3131 9.3729 9.7415 9.9696 11.0806 11.5959 11.5959 12.1276
12.1277 12.5203 12.5204
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-48.7665 -48.7607 -48.6204 -46.1904 -25.2616 -25.1327 -25.1323 -25.0569
-25.0322 -25.0318 -24.8867 -24.8783 -24.8783 -23.0297 -23.0297 -21.8106
-10.0731 -9.3328 -9.1419 -8.8212 -8.5220 -8.4808 -8.1527 -7.9041
3.1022 3.1024 3.1415 3.6734 3.7351 3.7352 4.0196 4.5787
5.1711 5.1712 5.3990 5.7117 5.7119 6.4649 6.4970 6.8289
6.8290 7.1869 7.4479 7.4479 7.6639 7.6639 8.1404 8.1404
9.7286 9.9715 10.3842 11.6167 11.7082 11.7083 12.1902 12.1903
12.4599 12.6237 12.6237
the Fermi energy is 9.3430 ev
! total energy = -722.67351202 Ry
estimated scf accuracy < 0.00000052 Ry
smearing contrib. (-TS) = -0.00537684 Ry
internal energy E=F+TS = -722.66813518 Ry
OSCDFT energy = 1.07972397 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.47 Bohr mag/cell
convergence has been achieved in 7 iterations
OSCDFT DEBUG: oscdft_new_ns from oscdft_get_forces
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 -0.00062195
atom 4 type 1 force = 0.00000000 0.00000000 0.00062195
atom 5 type 3 force = 0.00000000 0.00000000 0.00221241
atom 6 type 3 force = 0.00000000 0.00000000 -0.00116979
atom 7 type 3 force = 0.00000000 0.00000000 0.00224011
atom 8 type 3 force = 0.00000000 0.00000000 -0.00215229
atom 9 type 3 force = 0.00000000 0.00000000 -0.00224011
atom 10 type 3 force = 0.00000000 0.00000000 0.00215229
atom 11 type 3 force = 0.00000000 0.00000000 0.00116979
atom 12 type 3 force = 0.00000000 0.00000000 -0.00221241
OS-CDFT contribution to forces:
atom 1 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 oscdft force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 oscdft force = 0.00000000 0.00000000 -0.00003060
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00003060
atom 5 type 3 oscdft force = 0.00000000 0.00000000 -0.00000138
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00126678
atom 7 type 3 oscdft force = 0.00000000 0.00000000 -0.00101050
atom 8 type 3 oscdft force = 0.00000000 0.00000000 -0.00000081
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00101050
atom 10 type 3 oscdft force = 0.00000000 0.00000000 0.00000081
atom 11 type 3 oscdft force = 0.00000000 0.00000000 -0.00126678
atom 12 type 3 oscdft force = 0.00000000 0.00000000 0.00000138
Total force = 0.005710 Total SCF correction = 0.001637
SCF correction compared to forces is large: reduce conv_thr to get better values
Entering Dynamics: iteration = 8
<vel(dt)|acc(dt)> = 0.99191767
ATOMIC_POSITIONS (angstrom)
Ti -0.0000000000 -0.0000000000 -0.0000000000
Ti1 1.8900000000 1.8900000000 4.7550000000
Ti -0.0000000000 1.8900000000 2.3343170435
Ti 1.8900000000 -0.0000000000 7.1756829565
O -0.0000000000 -0.0000000000 1.8207771176
O 1.8900000000 1.8900000000 6.6701009555
O -0.0000000000 1.8900000000 4.1592043182
O 1.8900000000 -0.0000000000 9.0003082087
O 1.8900000000 -0.0000000000 5.3507956818
O -0.0000000000 1.8900000000 0.5096917913
O 1.8900000000 1.8900000000 2.8398990445
O -0.0000000000 -0.0000000000 7.6892228824
Writing config-only to output data dir ./anatase.save/
NEW-OLD atomic charge density approx. for the potential
Generating pointlists ...
total cpu time spent up to now is 71.3 secs
per-process dynamical memory: 97.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 1; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 71.3 secs
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8168
OSCDFT: eigenvalue
OSCDFT: 0.0047 0.2604 0.2604 0.3152 0.9761
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6285 0.7778 0.0000 0.0000
OSCDFT: -0.0000 0.7778 -0.6285 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9761 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2604 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2604 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3152 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1200
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2457 0.2457 0.2995 0.3291
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.7123 0.7018 -0.0000 -0.0000
OSCDFT: -0.0000 0.7018 -0.7123 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3291 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2457 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2457 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2995 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 3.0671139E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1065013E+00
OSCDFT: updated multipliers
OSCDFT: -1.1063479E+00
OSCDFT: convergence test of 3.0671139E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.0671139E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 71.7 secs
total energy = -722.67275641 Ry
estimated scf accuracy < 0.00316657 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.42 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 2; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 71.7 secs
Davidson diagonalization with overlap
ethr = 3.26E-06, avg # of iterations = 2.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7776
OSCDFT: eigenvalue
OSCDFT: 0.0045 0.2593 0.2593 0.3150 0.9395
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6288 0.7776 0.0000 0.0000
OSCDFT: -0.0000 0.7776 -0.6288 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9395 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2593 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2593 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3150 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1173
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2448 0.2448 0.2993 0.3285
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.7247 0.6891 -0.0000 -0.0000
OSCDFT: -0.0000 0.6891 -0.7247 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3285 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2448 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2448 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2993 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -3.6314107E-02
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1063479E+00
OSCDFT: updated multipliers
OSCDFT: -1.1245050E+00
OSCDFT: convergence test of 3.6314107E-02 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 3.6314107E-02 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 71.9 secs
total energy = -722.65383416 Ry
estimated scf accuracy < 0.06169865 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.77 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 3; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 71.9 secs
Davidson diagonalization with overlap
ethr = 3.26E-06, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8209
OSCDFT: eigenvalue
OSCDFT: 0.0037 0.2601 0.2601 0.3152 0.9819
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.5883 -0.8086 0.0000 0.0000
OSCDFT: -0.0000 -0.8086 0.5883 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9819 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2601 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2601 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3152 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0037
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1192
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2454 0.2454 0.2995 0.3288
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6602 0.7511 -0.0000 -0.0000
OSCDFT: -0.0000 0.7511 -0.6602 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3288 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2454 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2454 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2995 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 6.1244974E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1245050E+00
OSCDFT: updated multipliers
OSCDFT: -1.1214428E+00
OSCDFT: convergence test of 6.1244974E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 6.1244974E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 72.3 secs
total energy = -722.67643569 Ry
estimated scf accuracy < 0.00143456 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.43 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 4; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 72.3 secs
Davidson diagonalization with overlap
ethr = 1.48E-06, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8213
OSCDFT: eigenvalue
OSCDFT: 0.0035 0.2599 0.2599 0.3152 0.9829
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.7329 0.6803 0.0000 0.0000
OSCDFT: -0.0000 0.6803 -0.7329 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9829 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2599 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2599 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3152 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0035
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1188
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2453 0.2453 0.2995 0.3287
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6507 0.7593 -0.0000 -0.0000
OSCDFT: -0.0000 0.7593 -0.6507 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3287 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2995 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 7.0911843E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1214428E+00
OSCDFT: updated multipliers
OSCDFT: -1.1178972E+00
OSCDFT: convergence test of 7.0911843E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 7.0911843E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 72.6 secs
total energy = -722.67692837 Ry
estimated scf accuracy < 0.00005381 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.47 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 5; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 72.6 secs
Davidson diagonalization with overlap
ethr = 5.55E-08, avg # of iterations = 4.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8161
OSCDFT: eigenvalue
OSCDFT: 0.0039 0.2599 0.2599 0.3152 0.9773
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6650 0.7468 0.0000 0.0000
OSCDFT: -0.0000 0.7468 -0.6650 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9773 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2599 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2599 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3152 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0039
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1188
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2453 0.2453 0.2995 0.3287
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6198 -0.7848 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7848 0.6198 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3287 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2995 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.5075831E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1178972E+00
OSCDFT: updated multipliers
OSCDFT: -1.1171434E+00
OSCDFT: convergence test of 1.5075831E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.5075831E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 73.0 secs
total energy = -722.67420446 Ry
estimated scf accuracy < 0.00008461 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.49 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 6; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 73.0 secs
Davidson diagonalization with overlap
ethr = 5.55E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8143
OSCDFT: eigenvalue
OSCDFT: 0.0041 0.2599 0.2599 0.3152 0.9751
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6330 -0.7741 0.0000 0.0000
OSCDFT: -0.0000 -0.7741 0.6330 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9751 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2599 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2599 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3152 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0041
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1190
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2453 0.2453 0.2995 0.3288
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6618 0.7497 -0.0000 -0.0000
OSCDFT: -0.0000 0.7497 -0.6618 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3288 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2453 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2453 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2995 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -6.5599807E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1171434E+00
OSCDFT: updated multipliers
OSCDFT: -1.1174714E+00
OSCDFT: convergence test of 6.5599807E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 6.5599807E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 73.2 secs
total energy = -722.67314763 Ry
estimated scf accuracy < 0.00003641 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.48 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 7; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 73.2 secs
Davidson diagonalization with overlap
ethr = 3.75E-08, avg # of iterations = 3.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8151
OSCDFT: eigenvalue
OSCDFT: 0.0041 0.2600 0.2600 0.3153 0.9757
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6038 0.7971 0.0000 0.0000
OSCDFT: -0.0000 0.7971 -0.6038 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9757 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2600 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2600 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3153 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0041
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1193
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2454 0.2454 0.2996 0.3289
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.6248 -0.7808 -0.0000 -0.0000
OSCDFT: -0.0000 -0.7808 0.6248 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3289 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2454 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2454 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2996 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: -6.1773878E-05
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1174714E+00
OSCDFT: updated multipliers
OSCDFT: -1.1175023E+00
OSCDFT: convergence test of 6.1773878E-05 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 6.1773878E-05 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 73.6 secs
total energy = -722.67343947 Ry
estimated scf accuracy < 0.00001212 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.47 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 8; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 73.6 secs
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 3.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8161
OSCDFT: eigenvalue
OSCDFT: 0.0039 0.2600 0.2600 0.3154 0.9769
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6417 -0.7670 0.0000 0.0000
OSCDFT: -0.0000 -0.7670 0.6417 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9769 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2600 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2600 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0039
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1193
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2454 0.2454 0.2996 0.3289
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6976 0.7165 -0.0000 -0.0000
OSCDFT: -0.0000 0.7165 -0.6976 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3289 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2454 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2454 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2996 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.0998597E-03
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1175023E+00
OSCDFT: updated multipliers
OSCDFT: -1.1169523E+00
OSCDFT: convergence test of 1.0998597E-03 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.0998597E-03 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: FAILED
total cpu time spent up to now is 73.9 secs
total energy = -722.67400816 Ry
estimated scf accuracy < 0.00001280 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.48 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 9; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 73.9 secs
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 1.0
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8152
OSCDFT: eigenvalue
OSCDFT: 0.0040 0.2600 0.2600 0.3154 0.9758
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 -0.6503 -0.7597 0.0000 0.0000
OSCDFT: -0.0000 -0.7597 0.6503 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9758 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2600 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2600 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0040
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1194
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2454 0.2454 0.2996 0.3289
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6855 0.7280 -0.0000 -0.0000
OSCDFT: -0.0000 0.7280 -0.6855 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3289 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2454 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2454 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2996 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 2.5260479E-05
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1169523E+00
OSCDFT: updated multipliers
OSCDFT: -1.1169397E+00
OSCDFT: convergence test of 2.5260479E-05 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 2.5260479E-05 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
total cpu time spent up to now is 74.2 secs
total energy = -722.67348381 Ry
estimated scf accuracy < 0.00000573 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.48 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta= 0.20
OSCDFT: main loop # 10; constraints are applied
OSCDFT: oscdft loop # 1
total cpu time spent up to now is 74.2 secs
Davidson diagonalization with overlap
ethr = 5.91E-09, avg # of iterations = 1.5
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8154
OSCDFT: eigenvalue
OSCDFT: 0.0041 0.2600 0.2600 0.3154 0.9759
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6714 0.7411 0.0000 0.0000
OSCDFT: -0.0000 0.7411 -0.6714 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9759 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2600 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2600 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0041
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1195
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2454 0.2454 0.2997 0.3289
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
OSCDFT: -0.0000 0.6445 0.7646 -0.0000 -0.0000
OSCDFT: -0.0000 0.7646 -0.6445 -0.0000 -0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3289 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2454 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2454 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
OSCDFT: gradient
OSCDFT: 1.2598270E-04
OSCDFT: global_start_index mask
OSCDFT: 1.0000000E+00
OSCDFT: gamma: 5.0000000E-01
OSCDFT: current multipliers
OSCDFT: -1.1169397E+00
OSCDFT: updated multipliers
OSCDFT: -1.1168767E+00
OSCDFT: convergence test of 1.2598270E-04 vs. inner convergence threshold of 1.0000000E-01
OSCDFT: inner convergence test: PASSED
OSCDFT: multipliers converge, checking for final_conv_thr convergence
OSCDFT: convergence test of 1.2598270E-04 vs. outer convergence threshold of 1.0000000E-03
OSCDFT: outer convergence test: PASSED
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.197) charge= 8.0988 magn= 0.1417
atom 2 (R=0.206) charge= 8.4830 magn= 0.6109
atom 3 (R=0.197) charge= 8.0796 magn= 0.0740
atom 4 (R=0.197) charge= 8.0797 magn= 0.0740
atom 5 (R=0.197) charge= 5.1659 magn= -0.0067
atom 6 (R=0.197) charge= 5.1308 magn= -0.0667
atom 7 (R=0.197) charge= 5.1484 magn= -0.0199
atom 8 (R=0.197) charge= 5.1660 magn= -0.0100
atom 9 (R=0.197) charge= 5.1484 magn= -0.0199
atom 10 (R=0.197) charge= 5.1660 magn= -0.0100
atom 11 (R=0.197) charge= 5.1308 magn= -0.0667
atom 12 (R=0.197) charge= 5.1659 magn= -0.0067
total cpu time spent up to now is 74.5 secs
End of self-consistent calculation
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8157
OSCDFT: eigenvalue
OSCDFT: 0.0040 0.2600 0.2600 0.3154 0.9763
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
OSCDFT: -0.0000 0.6510 0.7591 0.0000 0.0000
OSCDFT: -0.0000 0.7591 -0.6510 0.0000 0.0000
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.9763 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2600 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2600 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0040
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1195
OSCDFT: eigenvalue
OSCDFT: 0.0000 0.2454 0.2454 0.2997 0.3289
OSCDFT: eigenvector (column)
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
OSCDFT: -0.0000 -0.5691 -0.8223 -0.0000 -0.0000
OSCDFT: -0.0000 -0.8223 0.5691 -0.0000 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: matrix (before diag.)
OSCDFT: 0.3289 -0.0000 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 0.2454 -0.0000 0.0000 0.0000
OSCDFT: -0.0000 -0.0000 0.2454 0.0000 0.0000
OSCDFT: 0.0000 0.0000 0.0000 0.2997 -0.0000
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-48.9120 -48.8886 -48.8482 -47.0890 -25.3202 -25.2867 -25.2867 -25.2014
-25.2013 -25.1496 -25.1496 -25.1155 -24.9505 -23.5740 -23.5740 -23.1380
-12.6319 -10.0413 -9.3248 -9.0908 -8.7645 -8.5041 -8.4517 -7.8498
-1.7141 3.0775 3.0775 3.2336 3.6635 3.7250 3.7250 4.6025
5.1016 5.1595 5.1595 5.7073 5.7073 6.5183 6.5223 6.8289
6.8289 7.2728 7.4550 7.4550 7.6738 7.6738 8.1654 8.1654
9.3179 9.3755 9.7415 9.9661 11.0812 11.5952 11.5953 12.1257
12.1257 12.5231 12.5231
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
-48.7661 -48.7605 -48.6163 -46.1883 -25.2555 -25.1286 -25.1285 -25.0577
-25.0338 -25.0337 -24.8840 -24.8731 -24.8731 -23.0284 -23.0284 -21.8147
-10.0689 -9.3344 -9.1435 -8.8131 -8.5165 -8.4822 -8.1628 -7.9109
3.1061 3.1061 3.1477 3.6704 3.7341 3.7341 4.0203 4.5768
5.1787 5.1787 5.3932 5.7078 5.7078 6.4643 6.4953 6.8332
6.8332 7.1846 7.4465 7.4465 7.6601 7.6601 8.1386 8.1386
9.7344 9.9731 10.3871 11.6170 11.7085 11.7085 12.1883 12.1883
12.4594 12.6274 12.6274
the Fermi energy is 9.3467 ev
! total energy = -722.67353343 Ry
estimated scf accuracy < 0.00000009 Ry
smearing contrib. (-TS) = -0.00539662 Ry
internal energy E=F+TS = -722.66813680 Ry
OSCDFT energy = 1.08984829 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.48 Bohr mag/cell
convergence has been achieved in 10 iterations
OSCDFT DEBUG: oscdft_new_ns from oscdft_get_forces
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 -0.00033946
atom 4 type 1 force = 0.00000000 0.00000000 0.00033946
atom 5 type 3 force = 0.00000000 0.00000000 -0.00070342
atom 6 type 3 force = 0.00000000 0.00000000 -0.00021284
atom 7 type 3 force = 0.00000000 0.00000000 -0.00043285
atom 8 type 3 force = 0.00000000 0.00000000 0.00036261
atom 9 type 3 force = 0.00000000 0.00000000 0.00043285
atom 10 type 3 force = 0.00000000 0.00000000 -0.00036261
atom 11 type 3 force = 0.00000000 0.00000000 0.00021284
atom 12 type 3 force = 0.00000000 0.00000000 0.00070342
OS-CDFT contribution to forces:
atom 1 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 oscdft force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 oscdft force = 0.00000000 0.00000000 -0.00003040
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00003040
atom 5 type 3 oscdft force = 0.00000000 0.00000000 -0.00000132
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00127891
atom 7 type 3 oscdft force = 0.00000000 0.00000000 -0.00103490
atom 8 type 3 oscdft force = 0.00000000 0.00000000 -0.00000092
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00103490
atom 10 type 3 oscdft force = 0.00000000 0.00000000 0.00000092
atom 11 type 3 oscdft force = 0.00000000 0.00000000 -0.00127891
atom 12 type 3 oscdft force = 0.00000000 0.00000000 0.00000132
Total force = 0.001396 Total SCF correction = 0.000529
SCF correction compared to forces is large: reduce conv_thr to get better values
Damped Dynamics: convergence achieved in 8 steps
End of damped dynamics calculation
Final energy = -722.6735334273 Ry
Begin final coordinates
new unit-cell volume = 916.98180 a.u.^3 ( 135.88268 Ang^3 )
density = 3.90393 g/cm^3
CELL_PARAMETERS (alat= 7.14316475)
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 2.515873016
ATOMIC_POSITIONS (angstrom)
Ti -0.0000000000 -0.0000000000 -0.0000000000
Ti1 1.8900000000 1.8900000000 4.7550000000
Ti -0.0000000000 1.8900000000 2.3343170435
Ti 1.8900000000 -0.0000000000 7.1756829565
O -0.0000000000 -0.0000000000 1.8207771176
O 1.8900000000 1.8900000000 6.6701009555
O -0.0000000000 1.8900000000 4.1592043182
O 1.8900000000 -0.0000000000 9.0003082087
O 1.8900000000 -0.0000000000 5.3507956818
O -0.0000000000 1.8900000000 0.5096917913
O 1.8900000000 1.8900000000 2.8398990445
O -0.0000000000 -0.0000000000 7.6892228824
End final coordinates
Writing all to output data dir ./anatase.save/
init_run : 0.14s CPU 0.21s WALL ( 1 calls)
electrons : 60.07s CPU 71.81s WALL ( 9 calls)
update_pot : 0.18s CPU 0.20s WALL ( 8 calls)
forces : 1.43s CPU 1.61s WALL ( 9 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.03s WALL ( 1 calls)
potinit : 0.01s CPU 0.03s WALL ( 1 calls)
hinit0 : 0.04s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 13.64s CPU 18.99s WALL ( 221 calls)
sum_band : 26.28s CPU 28.97s WALL ( 220 calls)
v_of_rho : 3.95s CPU 4.75s WALL ( 229 calls)
newd : 15.23s CPU 17.79s WALL ( 229 calls)
mix_rho : 0.76s CPU 0.94s WALL ( 220 calls)
Called by c_bands:
init_us_2 : 0.26s CPU 0.31s WALL ( 956 calls)
init_us_2:cp : 0.26s CPU 0.31s WALL ( 956 calls)
regterg : 12.99s CPU 18.28s WALL ( 442 calls)
Called by *egterg:
rdiaghg : 2.87s CPU 3.26s WALL ( 1774 calls)
h_psi : 7.03s CPU 11.33s WALL ( 1792 calls)
s_psi : 0.37s CPU 0.48s WALL ( 1846 calls)
g_psi : 0.02s CPU 0.02s WALL ( 1348 calls)
Called by h_psi:
h_psi:calbec : 0.84s CPU 1.40s WALL ( 1792 calls)
vloc_psi : 5.26s CPU 8.58s WALL ( 1792 calls)
add_vuspsi : 0.56s CPU 0.83s WALL ( 1792 calls)
General routines
calbec : 1.32s CPU 2.13s WALL ( 4814 calls)
fft : 2.16s CPU 3.38s WALL ( 4139 calls)
ffts : 0.13s CPU 0.19s WALL ( 678 calls)
fftw : 5.70s CPU 9.37s WALL ( 76680 calls)
interpolate : 0.36s CPU 0.47s WALL ( 458 calls)
Parallel routines
OSCDFT routines
oscdft_init : 0.00s CPU 0.00s WALL ( 1 calls)
oscdft_wfcO : 0.08s CPU 0.10s WALL ( 18 calls)
oscdft_ns : 0.10s CPU 0.10s WALL ( 234 calls)
oscdft_hdiag : 0.01s CPU 0.01s WALL ( 216 calls)
oscdft_hpsi : 0.29s CPU 0.42s WALL ( 1754 calls)
oscdft_force : 0.13s CPU 0.17s WALL ( 9 calls)
PWSCF : 1m 2.57s CPU 1m14.72s WALL
This run was terminated on: 4:11:42 19Oct2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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