mirror of https://gitlab.com/QEF/q-e.git
3699 lines
148 KiB
Plaintext
3699 lines
148 KiB
Plaintext
|
|
Program PWSCF v.7.2 starts on 20Oct2023 at 3:10: 4
|
|
Git branch: oscdft_unify_calbec_reboot
|
|
Last git commit: 7b1b5a53ebb5644284df2f5c07d504ac48856079-dirty
|
|
Last git commit date: Fri Oct 20 00:19:37 2023 +0800
|
|
Last git commit subject: OS-CDFT: remove additional_cusolver_subs.f90
|
|
|
|
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
|
|
3535 MiB available memory on the printing compute node when the environment starts
|
|
|
|
Reading input from anatase.in
|
|
|
|
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
|
|
|
|
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 121 61 15 7193 2537 313
|
|
Max 122 62 16 7204 2544 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
|
|
Exchange-correlation= SLA PW PBE PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
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/data/pseudo_dir/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/data/pseudo_dir/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/data/pseudo_dir/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: 57589 G-vectors FFT dimensions: ( 36, 36, 90)
|
|
|
|
Smooth grid: 20319 G-vectors FFT dimensions: ( 25, 25, 64)
|
|
|
|
Estimated max dynamical RAM per process > 35.51 MB
|
|
|
|
Estimated total dynamical RAM > 284.09 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 0.5 secs
|
|
|
|
per-process dynamical memory: 97.7 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 1.2 secs
|
|
|
|
total energy = -722.47035775 Ry
|
|
estimated scf accuracy < 3.31888531 Ry
|
|
|
|
total magnetization = 0.78 Bohr mag/cell
|
|
absolute magnetization = 0.90 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 = 3.42E-03, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -722.47071494 Ry
|
|
estimated scf accuracy < 0.99336827 Ry
|
|
|
|
total magnetization = 0.14 Bohr mag/cell
|
|
absolute magnetization = 0.34 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 = 4.0
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -722.68148341 Ry
|
|
estimated scf accuracy < 0.98943587 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.32 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 3.1 secs
|
|
|
|
total energy = -722.70840764 Ry
|
|
estimated scf accuracy < 0.30549732 Ry
|
|
|
|
total magnetization = 0.50 Bohr mag/cell
|
|
absolute magnetization = 0.74 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 = 3.15E-04, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
total energy = -722.67694977 Ry
|
|
estimated scf accuracy < 0.12377276 Ry
|
|
|
|
total magnetization = 0.69 Bohr mag/cell
|
|
absolute magnetization = 0.92 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 3.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-04, avg # of iterations = 6.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.2914
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0071 0.2866 0.2866 0.3262 0.3849
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6362 -0.7715 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7715 0.6362 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3849 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2866 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2866 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3262 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0071
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1854
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0002 0.2528 0.2528 0.3111 0.3685
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7121 0.7020 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7020 -0.7121 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3685 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2528 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2528 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3111 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0002
|
|
OSCDFT: gradient
|
|
OSCDFT: -5.1513329E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: 0.0000000E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.5453999E-01
|
|
OSCDFT: convergence test of 5.1513329E-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 4.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-04, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.3809
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0071 0.2866 0.2866 0.3227 0.4779
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6081 -0.7938 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7938 0.6081 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4779 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2866 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2866 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3227 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0071
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1858
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0002 0.2544 0.2544 0.3091 0.3678
|
|
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: 0.3678 -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 0.3091 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0002
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.2210438E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.5453999E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -2.8117130E-01
|
|
OSCDFT: convergence test of 4.2210438E-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 4.6 secs
|
|
|
|
total energy = -722.51530037 Ry
|
|
estimated scf accuracy < 0.77636440 Ry
|
|
|
|
total magnetization = 0.35 Bohr mag/cell
|
|
absolute magnetization = 0.70 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 4.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-04, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.6873
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.2207 0.2881 0.2881 0.3223 0.5681
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6959 -0.7182 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7182 0.6959 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.5681 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2881 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2881 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3223 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.2207
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.2015
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0109 0.2566 0.2566 0.3090 0.3683
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6240 -0.7814 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7814 0.6240 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3683 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2566 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2566 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3090 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0109
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.3194847E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -2.8117130E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -3.8075584E-01
|
|
OSCDFT: convergence test of 3.3194847E-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 5.2 secs
|
|
|
|
total energy = -722.49633260 Ry
|
|
estimated scf accuracy < 0.07666167 Ry
|
|
|
|
total magnetization = 0.83 Bohr mag/cell
|
|
absolute magnetization = 1.28 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 5.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.90E-05, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7961
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.2634 0.2878 0.2878 0.3218 0.6353
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7166 0.6975 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.6975 -0.7166 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.6353 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2878 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2878 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3218 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.2634
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.2047
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0067 0.2599 0.2599 0.3091 0.3691
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6504 -0.7596 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7596 0.6504 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 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 0.2599 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2599 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3091 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0067
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.6469576E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -3.8075584E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -4.6016457E-01
|
|
OSCDFT: convergence test of 2.6469576E-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 5.9 secs
|
|
|
|
total energy = -722.49122681 Ry
|
|
estimated scf accuracy < 0.03093648 Ry
|
|
|
|
total magnetization = 0.94 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 5.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.19E-05, avg # of iterations = 7.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.6851
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.1167 0.2839 0.2839 0.3191 0.6815
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6777 -0.7353 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7353 0.6777 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.6815 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2839 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2839 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3191 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.1167
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1989
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0013 0.2615 0.2615 0.3085 0.3662
|
|
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: 0.3662 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2615 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2615 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3085 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0013
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.1849754E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -4.6016457E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -5.2571383E-01
|
|
OSCDFT: convergence test of 2.1849754E-01 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 6.5 secs
|
|
|
|
total energy = -722.48994674 Ry
|
|
estimated scf accuracy < 0.01155953 Ry
|
|
|
|
total magnetization = 0.96 Bohr mag/cell
|
|
absolute magnetization = 1.62 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 6.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.19E-05, avg # of iterations = 2.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.6592
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0745 0.2780 0.2780 0.3174 0.7113
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6973 -0.7168 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7168 0.6973 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.7113 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2780 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2780 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3174 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0745
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1736
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0006 0.2561 0.2561 0.3060 0.3548
|
|
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: 0.3548 -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 0.3060 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0006
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.8872759E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -5.2571383E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -5.8233211E-01
|
|
OSCDFT: convergence test of 1.8872759E-01 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 7.2 secs
|
|
|
|
total energy = -722.48741724 Ry
|
|
estimated scf accuracy < 0.01999631 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.77 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 7.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.19E-05, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.6862
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0756 0.2752 0.2752 0.3170 0.7431
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.5694 -0.8221 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.8221 0.5694 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.7431 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2752 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2752 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3170 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0756
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1666
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0001 0.2551 0.2551 0.3049 0.3514
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6142 0.7892 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7892 -0.6142 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3514 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2551 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2551 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3049 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0001
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.5689494E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -5.8233211E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2940059E-01
|
|
OSCDFT: convergence test of 1.5689494E-01 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 7.9 secs
|
|
|
|
total energy = -722.48735044 Ry
|
|
estimated scf accuracy < 0.01041391 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.87 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 7.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-05, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7102
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0779 0.2729 0.2729 0.3168 0.7698
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6050 -0.7963 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7963 0.6050 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.7698 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2729 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2729 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3168 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0779
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1547
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2537 0.2537 0.3043 0.3430
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6902 0.7236 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7236 -0.6902 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3430 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2537 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2537 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3043 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.3019772E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2940059E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.6845991E-01
|
|
OSCDFT: convergence test of 1.3019772E-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 8.5 secs
|
|
|
|
total energy = -722.48851400 Ry
|
|
estimated scf accuracy < 0.00204919 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.99 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 8.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.11E-06, avg # of iterations = 7.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7267
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0843 0.2680 0.2680 0.3170 0.7894
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6986 -0.7156 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7156 0.6986 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.7894 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2680 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2680 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3170 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0843
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1466
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2509 0.2509 0.3031 0.3416
|
|
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: 0.3416 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2509 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2509 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3031 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.1059211E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.6845991E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.0163754E-01
|
|
OSCDFT: convergence test of 1.1059211E-01 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 9.2 secs
|
|
|
|
total energy = -722.48931515 Ry
|
|
estimated scf accuracy < 0.00038255 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.04 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 9.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-07, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7627
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0898 0.2684 0.2684 0.3169 0.8193
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6414 -0.7672 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7672 0.6414 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8193 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2684 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2684 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3169 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0898
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1475
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2511 0.2511 0.3031 0.3421
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6538 0.7567 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7567 -0.6538 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3421 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2511 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2511 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3031 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -8.0708706E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.0163754E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.2585015E-01
|
|
OSCDFT: convergence test of 8.0708706E-02 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 9.9 secs
|
|
|
|
total energy = -722.49444228 Ry
|
|
estimated scf accuracy < 0.00525355 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.99 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 9.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-07, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7719
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0854 0.2687 0.2687 0.3170 0.8321
|
|
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: 0.8321 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2687 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2687 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3170 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0854
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1481
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2514 0.2514 0.3031 0.3422
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6399 0.7684 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7684 -0.6399 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3422 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2514 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2514 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3031 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.7936593E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.2585015E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.4623113E-01
|
|
OSCDFT: convergence test of 6.7936593E-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 10.5 secs
|
|
|
|
total energy = -722.49662640 Ry
|
|
estimated scf accuracy < 0.01554286 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.91 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 10.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-07, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7966
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0790 0.2696 0.2696 0.3175 0.8610
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6072 -0.7945 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7945 0.6072 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8610 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2696 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2696 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3175 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0790
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1512
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2525 0.2525 0.3036 0.3425
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6681 0.7441 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7441 -0.6681 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3425 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2525 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2525 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3036 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.9027026E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.4623113E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.5793924E-01
|
|
OSCDFT: convergence test of 3.9027026E-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 11.1 secs
|
|
|
|
total energy = -722.50392759 Ry
|
|
estimated scf accuracy < 0.03075858 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.84 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 11.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-07, avg # of iterations = 4.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8100
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0668 0.2699 0.2699 0.3192 0.8841
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6395 -0.7688 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7688 0.6395 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8841 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2699 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2699 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3192 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0668
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1511
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2531 0.2531 0.3040 0.3409
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6525 -0.7578 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7578 0.6525 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 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 0.2531 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2531 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3040 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.5864487E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.5793924E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.6269858E-01
|
|
OSCDFT: convergence test of 1.5864487E-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 11.8 secs
|
|
|
|
total energy = -722.50990350 Ry
|
|
estimated scf accuracy < 0.03727776 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.83 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 11.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-07, avg # of iterations = 2.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8118
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0591 0.2695 0.2695 0.3193 0.8944
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.7004 -0.7137 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7137 0.7004 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8944 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2695 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2695 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3193 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0591
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1487
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2526 0.2526 0.3041 0.3394
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6531 0.7572 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7572 -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: 0.3394 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2526 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2526 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3041 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -5.6362286E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.6269858E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.6438945E-01
|
|
OSCDFT: convergence test of 5.6362286E-03 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 12.4 secs
|
|
|
|
total energy = -722.51240074 Ry
|
|
estimated scf accuracy < 0.03742291 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.83 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 12.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-07, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8097
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0554 0.2691 0.2691 0.3192 0.8968
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6018 -0.7986 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7986 0.6018 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8968 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2691 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2691 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3192 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0554
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1477
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2522 0.2522 0.3040 0.3392
|
|
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: 0.3392 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2522 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2522 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3040 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.2410444E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.6438945E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.6536176E-01
|
|
OSCDFT: convergence test of 3.2410444E-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 13.0 secs
|
|
|
|
total energy = -722.51295680 Ry
|
|
estimated scf accuracy < 0.03320841 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.85 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 13.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-07, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8072
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0553 0.2689 0.2689 0.3192 0.8948
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.7309 -0.6825 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.6825 0.7309 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8948 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2689 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2689 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3192 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0553
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1469
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2520 0.2520 0.3040 0.3388
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6739 0.7388 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7388 -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: 0.3388 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2520 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2520 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3040 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -5.1626962E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.6536176E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.6691057E-01
|
|
OSCDFT: convergence test of 5.1626962E-03 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 13.7 secs
|
|
|
|
total energy = -722.51236498 Ry
|
|
estimated scf accuracy < 0.03217717 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.85 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 13.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-07, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8065
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0551 0.2687 0.2687 0.3190 0.8949
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.7229 -0.6909 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.6909 0.7229 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8949 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2687 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2687 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3190 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0551
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1462
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2518 0.2518 0.3038 0.3387
|
|
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: 0.3387 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2518 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2518 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3038 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -5.1439795E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.6691057E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.6845377E-01
|
|
OSCDFT: convergence test of 5.1439795E-03 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 14.3 secs
|
|
|
|
total energy = -722.51239485 Ry
|
|
estimated scf accuracy < 0.03294508 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.85 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 14.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-07, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8077
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0556 0.2686 0.2686 0.3190 0.8960
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.7142 -0.6999 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.6999 0.7142 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8960 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2686 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2686 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3190 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0556
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1463
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2519 0.2519 0.3038 0.3388
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6341 -0.7733 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7733 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: 0.3388 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2519 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2519 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3038 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.0214644E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.6845377E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.6966021E-01
|
|
OSCDFT: convergence test of 4.0214644E-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 4.0214644E-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 = -722.51234512 Ry
|
|
estimated scf accuracy < 0.03589341 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.83 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 14.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-07, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8031
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0510 0.2677 0.2677 0.3187 0.8979
|
|
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: 0.8979 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2677 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2677 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3187 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0510
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1430
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2508 0.2508 0.3035 0.3379
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6682 0.7439 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7439 -0.6682 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3379 -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 0.3035 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.0663370E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.6966021E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.7028011E-01
|
|
OSCDFT: convergence test of 2.0663370E-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 2.0663370E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 15.5 secs
|
|
|
|
total energy = -722.51200664 Ry
|
|
estimated scf accuracy < 0.03087227 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.85 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 15.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-07, avg # of iterations = 8.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7797
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0438 0.2630 0.2630 0.3167 0.8933
|
|
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: 0.8933 -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 0.3167 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0438
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1270
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2460 0.2460 0.3013 0.3336
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6254 -0.7803 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7803 0.6254 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3336 -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 0.3013 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.7358681E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.7028011E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.7230087E-01
|
|
OSCDFT: convergence test of 6.7358681E-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 6.7358681E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 16.2 secs
|
|
|
|
total energy = -722.51012166 Ry
|
|
estimated scf accuracy < 0.01621705 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.90 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 16.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-07, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7630
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0391 0.2619 0.2619 0.3163 0.8837
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6130 -0.7901 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7901 0.6130 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8837 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2619 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2619 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3163 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0391
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1226
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2448 0.2448 0.3010 0.3320
|
|
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: 0.3320 -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 0.3010 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.6286123E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.7230087E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.7718670E-01
|
|
OSCDFT: convergence test of 1.6286123E-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 1.6286123E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 16.9 secs
|
|
|
|
total energy = -722.50751341 Ry
|
|
estimated scf accuracy < 0.00279672 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.99 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 16.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.94E-07, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7428
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0374 0.2603 0.2603 0.3163 0.8685
|
|
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: 0.8685 -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 0.0374
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1190
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2438 0.2438 0.3008 0.3305
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6127 -0.7903 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7903 0.6127 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3305 -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 0.3008 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.1504661E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.7718670E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.8663810E-01
|
|
OSCDFT: convergence test of 3.1504661E-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 3.1504661E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 17.6 secs
|
|
|
|
total energy = -722.50339507 Ry
|
|
estimated scf accuracy < 0.00027920 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.03 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 17.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.88E-07, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7383
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0379 0.2601 0.2601 0.3164 0.8639
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.7211 -0.6929 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.6929 0.7211 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8639 -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 0.3164 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0379
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1168
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2429 0.2429 0.3007 0.3302
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6478 -0.7618 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7618 0.6478 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3302 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2429 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2429 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: -3.6113342E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.8663810E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.9747211E-01
|
|
OSCDFT: convergence test of 3.6113342E-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 3.6113342E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 18.4 secs
|
|
|
|
total energy = -722.50154897 Ry
|
|
estimated scf accuracy < 0.00069692 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.99 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 18.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.88E-07, avg # of iterations = 7.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7266
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0290 0.2557 0.2557 0.3148 0.8713
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6261 -0.7798 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7798 0.6261 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8713 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2557 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2557 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3148 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0290
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1013
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2378 0.2378 0.2992 0.3264
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7079 0.7063 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7063 -0.7079 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2378 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2378 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: -2.8683992E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.9747211E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.0607730E-01
|
|
OSCDFT: convergence test of 2.8683992E-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 2.8683992E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 19.3 secs
|
|
|
|
total energy = -722.50329742 Ry
|
|
estimated scf accuracy < 0.00315659 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.06 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 19.3 secs
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.88E-07, avg # of iterations = 13.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7252
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0350 0.2569 0.2569 0.3151 0.8614
|
|
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: 0.8614 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2569 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2569 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3151 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0350
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1076
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2396 0.2396 0.2999 0.3284
|
|
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: 0.3284 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2396 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2396 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: -3.8605228E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.0607730E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.1765887E-01
|
|
OSCDFT: convergence test of 3.8605228E-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 3.8605228E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 20.0 secs
|
|
|
|
total energy = -722.50054607 Ry
|
|
estimated scf accuracy < 0.00068970 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.96 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 20.0 secs
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.88E-07, avg # of iterations = 11.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7415
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0295 0.2566 0.2566 0.3152 0.8836
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6256 -0.7801 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7801 0.6256 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8836 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2566 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2566 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3152 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0295
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1061
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2392 0.2392 0.2999 0.3279
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5931 -0.8051 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8051 0.5931 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3279 -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 0.2999 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.6422527E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.1765887E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.2258563E-01
|
|
OSCDFT: convergence test of 1.6422527E-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 1.6422527E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 20.7 secs
|
|
|
|
total energy = -722.50629101 Ry
|
|
estimated scf accuracy < 0.00059864 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.94 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 20.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.88E-07, avg # of iterations = 10.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7416
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0275 0.2560 0.2560 0.3151 0.8869
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6399 -0.7684 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7684 0.6399 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8869 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2560 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2560 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3151 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0275
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1047
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2389 0.2389 0.2998 0.3272
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6151 -0.7884 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7884 0.6151 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3272 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2389 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2389 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: -1.3129122E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.2258563E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.2652437E-01
|
|
OSCDFT: convergence test of 1.3129122E-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 1.3129122E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 21.4 secs
|
|
|
|
total energy = -722.50710116 Ry
|
|
estimated scf accuracy < 0.00013181 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.95 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 21.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.36E-07, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7367
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0258 0.2553 0.2553 0.3149 0.8854
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.5869 -0.8096 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.8096 0.5869 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8854 -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 0.3149 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0258
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1023
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2382 0.2382 0.2996 0.3262
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6790 0.7341 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7341 -0.6790 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2382 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2382 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: -1.4602624E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.2652437E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.3090515E-01
|
|
OSCDFT: convergence test of 1.4602624E-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 1.4602624E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 22.0 secs
|
|
|
|
total energy = -722.50667244 Ry
|
|
estimated scf accuracy < 0.00006716 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.96 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 22.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.92E-08, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7344
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0263 0.2550 0.2550 0.3147 0.8835
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.5890 -0.8081 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.8081 0.5890 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8835 -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 0.3147 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0263
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1018
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2380 0.2380 0.2995 0.3262
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6500 0.7599 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7599 -0.6500 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2380 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2380 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2995 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.6515811E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.3090515E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.3585990E-01
|
|
OSCDFT: convergence test of 1.6515811E-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 1.6515811E-02 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 = -722.50608646 Ry
|
|
estimated scf accuracy < 0.00001010 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.95 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 22.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-08, avg # of iterations = 10.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7342
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0247 0.2539 0.2539 0.3142 0.8876
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6420 -0.7667 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7667 0.6420 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8876 -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 0.3142 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0247
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0989
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2370 0.2370 0.2991 0.3257
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5914 -0.8063 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8063 0.5914 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 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 0.2370 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2370 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2991 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.2390048E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.3585990E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.3957691E-01
|
|
OSCDFT: convergence test of 1.2390048E-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 1.2390048E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 23.4 secs
|
|
|
|
total energy = -722.50715033 Ry
|
|
estimated scf accuracy < 0.00002191 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.95 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 23.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-08, avg # of iterations = 2.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7344
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0244 0.2537 0.2537 0.3142 0.8884
|
|
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: 0.8884 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2537 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2537 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3142 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0244
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0987
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2369 0.2369 0.2991 0.3257
|
|
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: 0.3257 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2369 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2369 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: -1.1591935E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.3957691E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.4305449E-01
|
|
OSCDFT: convergence test of 1.1591935E-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 1.1591935E-02 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 = -722.50732392 Ry
|
|
estimated scf accuracy < 0.00000406 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.94 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 24.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.19E-09, avg # of iterations = 4.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7363
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0240 0.2537 0.2537 0.3142 0.8907
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6717 -0.7409 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7409 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: 0.8907 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2537 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2537 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3142 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0240
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0985
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2369 0.2369 0.2991 0.3255
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6465 0.7629 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7629 -0.6465 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3255 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2369 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2369 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: -9.2501455E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.4305449E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.4582954E-01
|
|
OSCDFT: convergence test of 9.2501455E-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 9.2501455E-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 = -722.50792535 Ry
|
|
estimated scf accuracy < 0.00002561 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.92 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 24.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.19E-09, avg # of iterations = 2.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7384
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0235 0.2535 0.2535 0.3142 0.8937
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6746 -0.7382 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7382 0.6746 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8937 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2535 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2535 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3142 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0235
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0983
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2368 0.2368 0.2991 0.3255
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6831 0.7303 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7303 -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: 0.3255 -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 0.2991 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.2898325E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.4582954E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.4771649E-01
|
|
OSCDFT: convergence test of 6.2898325E-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 6.2898325E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 25.3 secs
|
|
|
|
total energy = -722.50870187 Ry
|
|
estimated scf accuracy < 0.00008464 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.92 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 25.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.19E-09, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7386
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0229 0.2531 0.2531 0.3140 0.8955
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.7185 -0.6955 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.6955 0.7185 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8955 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2531 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2531 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3140 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0229
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0973
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2365 0.2365 0.2990 0.3253
|
|
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: 0.3253 -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 0.2990 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.5162459E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.4771649E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.4907136E-01
|
|
OSCDFT: convergence test of 4.5162459E-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 4.5162459E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 25.9 secs
|
|
|
|
total energy = -722.50916587 Ry
|
|
estimated scf accuracy < 0.00003943 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.92 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 25.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.19E-09, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7370
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0223 0.2527 0.2527 0.3139 0.8954
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.7554 -0.6553 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.6553 0.7554 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8954 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2527 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2527 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3139 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0223
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0961
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2361 0.2361 0.2989 0.3250
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6273 -0.7788 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7788 0.6273 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3250 -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 0.2989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.5571320E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.4907136E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5043850E-01
|
|
OSCDFT: convergence test of 4.5571320E-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 4.5571320E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 26.7 secs
|
|
|
|
total energy = -722.50915500 Ry
|
|
estimated scf accuracy < 0.00001638 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.93 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 26.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.19E-09, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7355
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0224 0.2527 0.2527 0.3138 0.8940
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6540 -0.7565 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7565 0.6540 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8940 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2527 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2527 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3138 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0224
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0960
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2361 0.2361 0.2989 0.3249
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7049 0.7093 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7093 -0.7049 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3249 -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 0.2989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.0271080E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5043850E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5224663E-01
|
|
OSCDFT: convergence test of 6.0271080E-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 6.0271080E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 27.3 secs
|
|
|
|
total energy = -722.50874499 Ry
|
|
estimated scf accuracy < 0.00001393 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.92 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 27.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.19E-09, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7384
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0231 0.2531 0.2531 0.3140 0.8951
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.7063 -0.7079 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7079 0.7063 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8951 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2531 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2531 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3140 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0231
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0970
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2364 0.2364 0.2990 0.3252
|
|
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: 0.3252 -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 0.2990 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.9010787E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5224663E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5371695E-01
|
|
OSCDFT: convergence test of 4.9010787E-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 4.9010787E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 28.0 secs
|
|
|
|
total energy = -722.50904723 Ry
|
|
estimated scf accuracy < 0.00027228 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.90 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 28.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.19E-09, avg # of iterations = 3.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7419
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0220 0.2530 0.2530 0.3140 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.5688 -0.8225 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.8225 0.5688 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8999 -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 0.3140 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0220
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0967
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2364 0.2364 0.2990 0.3251
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6259 -0.7799 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7799 0.6259 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 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 0.2364 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2364 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2990 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.3319665E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5371695E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5375691E-01
|
|
OSCDFT: convergence test of 1.3319665E-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 1.3319665E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 28.6 secs
|
|
|
|
total energy = -722.51033010 Ry
|
|
estimated scf accuracy < 0.00018309 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.90 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 28.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.19E-09, avg # of iterations = 3.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7411
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0219 0.2529 0.2529 0.3139 0.8995
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.5574 -0.8303 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.8303 0.5574 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8995 -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 0.3139 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0219
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0965
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2363 0.2363 0.2989 0.3250
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6473 -0.7623 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7623 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: 0.3250 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2363 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2363 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: -5.2682333E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5375691E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5391496E-01
|
|
OSCDFT: convergence test of 5.2682333E-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 5.2682333E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 29.3 secs
|
|
|
|
total energy = -722.51022373 Ry
|
|
estimated scf accuracy < 0.00009263 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.91 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 29.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.19E-09, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7402
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0220 0.2529 0.2529 0.3139 0.8987
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6051 -0.7962 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7962 0.6051 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8987 -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 0.3139 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0220
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0964
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2362 0.2362 0.2989 0.3250
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6869 0.7268 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7268 -0.6869 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3250 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2362 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2362 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: -1.3143228E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5391496E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5430926E-01
|
|
OSCDFT: convergence test of 1.3143228E-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 1.3143228E-03 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 = -722.51000844 Ry
|
|
estimated scf accuracy < 0.00008097 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.91 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 29.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.19E-09, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7397
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0218 0.2527 0.2527 0.3138 0.8986
|
|
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: 0.8986 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2527 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2527 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3138 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0218
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0959
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2361 0.2361 0.2989 0.3249
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6421 0.7666 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7666 -0.6421 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3249 -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 0.2989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.3668850E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5430926E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5471932E-01
|
|
OSCDFT: convergence test of 1.3668850E-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 1.3668850E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 30.5 secs
|
|
|
|
total energy = -722.50999087 Ry
|
|
estimated scf accuracy < 0.00004442 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.91 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 30.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.19E-09, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7387
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0216 0.2525 0.2525 0.3138 0.8983
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6144 -0.7890 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7890 0.6144 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8983 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2525 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2525 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3138 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0216
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0955
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2360 0.2360 0.2988 0.3247
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7495 0.6620 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6620 -0.7495 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2360 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2360 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2988 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.7374362E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5471932E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5524055E-01
|
|
OSCDFT: convergence test of 1.7374362E-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 1.7374362E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 31.1 secs
|
|
|
|
total energy = -722.50989056 Ry
|
|
estimated scf accuracy < 0.00000425 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.91 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 31.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.19E-09, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7377
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0216 0.2524 0.2524 0.3137 0.8975
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6728 -0.7398 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7398 0.6728 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8975 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2524 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2524 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3137 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0216
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0953
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2359 0.2359 0.2988 0.3247
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6679 0.7443 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7443 -0.6679 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2359 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2359 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2988 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.5148389E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5524055E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5599501E-01
|
|
OSCDFT: convergence test of 2.5148389E-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 2.5148389E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 31.7 secs
|
|
|
|
total energy = -722.50967970 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.91 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 31.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.44E-11, avg # of iterations = 6.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7375
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0218 0.2523 0.2523 0.3137 0.8974
|
|
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: 0.8974 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2523 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2523 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3137 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0218
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0950
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2358 0.2358 0.2988 0.3247
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6513 0.7589 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7589 -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: 0.3247 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2358 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2358 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: -2.6161815E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5599501E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5677986E-01
|
|
OSCDFT: convergence test of 2.6161815E-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 2.6161815E-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 = -722.50965000 Ry
|
|
estimated scf accuracy < 0.00001396 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.91 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 32.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.44E-11, avg # of iterations = 7.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7381
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0215 0.2522 0.2522 0.3137 0.8985
|
|
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: 0.8985 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2522 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2522 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3137 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0215
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0947
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2357 0.2357 0.2987 0.3246
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6696 0.7427 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7427 -0.6696 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2357 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2357 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: -1.5199953E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5677986E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5723586E-01
|
|
OSCDFT: convergence test of 1.5199953E-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 1.5199953E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 33.2 secs
|
|
|
|
total energy = -722.50994435 Ry
|
|
estimated scf accuracy < 0.00000585 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.91 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 33.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.44E-11, avg # of iterations = 6.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7378
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0214 0.2522 0.2522 0.3136 0.8984
|
|
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: 0.8984 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2522 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2522 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3136 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0214
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0945
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2356 0.2356 0.2987 0.3245
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6587 0.7524 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7524 -0.6587 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3245 -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 0.2987 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.5587166E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5723586E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5770347E-01
|
|
OSCDFT: convergence test of 1.5587166E-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 1.5587166E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 34.0 secs
|
|
|
|
total energy = -722.50993321 Ry
|
|
estimated scf accuracy < 0.00000084 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.91 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 34.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.44E-11, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7375
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0213 0.2521 0.2521 0.3136 0.8983
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6077 -0.7942 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7942 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: 0.8983 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2521 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2521 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3136 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0213
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0944
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2356 0.2356 0.2987 0.3245
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6628 0.7488 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7488 -0.6628 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3245 -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 0.2987 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.6754369E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5770347E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5820610E-01
|
|
OSCDFT: convergence test of 1.6754369E-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 1.6754369E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 34.7 secs
|
|
|
|
total energy = -722.50990083 Ry
|
|
estimated scf accuracy < 0.00000050 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.91 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 34.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.44E-11, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7375
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0213 0.2521 0.2521 0.3136 0.8985
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6520 -0.7582 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7582 0.6520 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8985 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2521 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2521 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3136 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0213
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0942
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2355 0.2355 0.2987 0.3244
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6610 0.7504 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7504 -0.6610 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3244 -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 0.2987 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.5130087E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5820610E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5866001E-01
|
|
OSCDFT: convergence test of 1.5130087E-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 1.5130087E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 35.4 secs
|
|
|
|
total energy = -722.50994383 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.91 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 35.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.44E-11, avg # of iterations = 9.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7372
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0211 0.2520 0.2520 0.3136 0.8986
|
|
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: 0.8986 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2520 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2520 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3136 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0211
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0939
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2354 0.2354 0.2986 0.3244
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6517 0.7584 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7584 -0.6517 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3244 -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 0.2986 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.4209765E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5866001E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5908630E-01
|
|
OSCDFT: convergence test of 1.4209765E-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 1.4209765E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 36.2 secs
|
|
|
|
total energy = -722.50996801 Ry
|
|
estimated scf accuracy < 0.00000460 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.91 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 36.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.44E-11, avg # of iterations = 6.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7372
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0212 0.2520 0.2520 0.3136 0.8983
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.7278 -0.6858 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.6858 0.7278 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8983 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2520 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2520 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3136 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0212
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0940
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2355 0.2355 0.2987 0.3244
|
|
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: 0.3244 -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 0.2987 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.6864357E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5908630E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5959223E-01
|
|
OSCDFT: convergence test of 1.6864357E-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 1.6864357E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 36.9 secs
|
|
|
|
total energy = -722.50989591 Ry
|
|
estimated scf accuracy < 0.00000051 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.91 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 36.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.44E-11, avg # of iterations = 4.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7378
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0211 0.2520 0.2520 0.3136 0.8991
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6716 -0.7409 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7409 0.6716 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8991 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2520 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2520 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3136 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0211
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0940
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2355 0.2355 0.2987 0.3244
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5906 -0.8070 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8070 0.5906 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3244 -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 0.2987 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.0436222E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5959223E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5986354E-01
|
|
OSCDFT: convergence test of 9.0436222E-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 9.0436222E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 37.5 secs
|
|
|
|
total energy = -722.51010650 Ry
|
|
estimated scf accuracy < 0.00000170 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.91 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 37.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.44E-11, avg # of iterations = 4.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7379
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0210 0.2520 0.2520 0.3136 0.8994
|
|
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: 0.8994 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2520 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2520 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3136 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0210
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0938
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2354 0.2354 0.2986 0.3243
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6614 0.7500 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7500 -0.6614 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3243 -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 0.2986 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.3513169E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5986354E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.6005408E-01
|
|
OSCDFT: convergence test of 6.3513169E-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 6.3513169E-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= 8.4588 magn= 0.1984
|
|
atom 2 (R=0.211) charge= 8.5567 magn= 0.5229
|
|
atom 3 (R=0.211) charge= 8.4521 magn= 0.1661
|
|
atom 4 (R=0.211) charge= 8.4521 magn= 0.1661
|
|
atom 5 (R=0.211) charge= 5.4762 magn= -0.0145
|
|
atom 6 (R=0.211) charge= 5.4577 magn= -0.1236
|
|
atom 7 (R=0.211) charge= 5.4810 magn= -0.0455
|
|
atom 8 (R=0.211) charge= 5.4750 magn= -0.0181
|
|
atom 9 (R=0.211) charge= 5.4810 magn= -0.0455
|
|
atom 10 (R=0.211) charge= 5.4750 magn= -0.0181
|
|
atom 11 (R=0.211) charge= 5.4577 magn= -0.1236
|
|
atom 12 (R=0.211) charge= 5.4762 magn= -0.0145
|
|
|
|
total cpu time spent up to now is 38.2 secs
|
|
|
|
End of self-consistent calculation
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7379
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0210 0.2520 0.2520 0.3136 0.8994
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.7227 -0.6912 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.6912 0.7227 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8994 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2520 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2520 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3136 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0210
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0938
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2354 0.2354 0.2986 0.3243
|
|
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: 0.3243 -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 0.2986 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2519 PWs) bands (ev):
|
|
|
|
-49.1463 -49.1360 -49.0316 -47.9561 -25.5015 -25.5015 -25.4915 -25.4915
|
|
-25.3574 -25.3574 -25.2692 -25.1541 -24.9827 -24.4149 -24.4149 -23.9365
|
|
-11.4913 -9.7611 -9.1971 -9.1361 -8.6909 -8.5936 -8.4769 -8.1946
|
|
-0.3518 3.8412 3.9592 3.9592 4.0020 4.1841 4.1841 4.2942
|
|
5.6592 5.6592 5.7044 5.8032 5.8032 6.5806 6.6224 6.6255
|
|
6.6255 7.1896 7.1896 7.2271 7.4654 7.4654 7.8786 7.8786
|
|
9.1531 9.2685 9.4062 9.6582 10.4100 11.2345 11.2345 11.4439
|
|
11.4439 11.6880 11.6880
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2519 PWs) bands (ev):
|
|
|
|
-48.8751 -48.8717 -48.7198 -47.1881 -25.1779 -25.1724 -25.1724 -25.1624
|
|
-25.1624 -25.0699 -24.9749 -24.9749 -24.8864 -23.9284 -23.9284 -22.8311
|
|
-9.8440 -9.2762 -9.2202 -8.7764 -8.6899 -8.6112 -8.5142 -8.2747
|
|
3.8252 3.9982 3.9998 3.9998 4.0080 4.1782 4.1782 4.1855
|
|
5.6821 5.6821 5.7513 5.7743 5.7743 6.3990 6.5567 6.6167
|
|
6.6167 7.0941 7.1720 7.1720 7.4268 7.4268 7.8210 7.8210
|
|
9.7448 9.9766 10.3124 10.9209 11.3993 11.3993 11.5650 11.5650
|
|
11.8147 11.8147 12.4173
|
|
|
|
the Fermi energy is 9.2079 ev
|
|
|
|
! total energy = -722.51017828 Ry
|
|
estimated scf accuracy < 0.00000094 Ry
|
|
smearing contrib. (-TS) = -0.00504978 Ry
|
|
internal energy E=F+TS = -722.50512850 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -325.72658372 Ry
|
|
hartree contribution = 207.15642523 Ry
|
|
xc contribution = -115.95156578 Ry
|
|
ewald contribution = -488.75745290 Ry
|
|
OSCDFT energy = 0.77404867 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.91 Bohr mag/cell
|
|
|
|
convergence has been achieved in 56 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 0.01188689
|
|
atom 4 type 1 force = 0.00000000 0.00000000 -0.01188689
|
|
atom 5 type 3 force = 0.00000000 0.00000000 -0.22022567
|
|
atom 6 type 3 force = 0.00000000 0.00000000 -0.17958929
|
|
atom 7 type 3 force = 0.00000000 0.00000000 -0.23717714
|
|
atom 8 type 3 force = 0.00000000 0.00000000 -0.22195159
|
|
atom 9 type 3 force = 0.00000000 0.00000000 0.23717714
|
|
atom 10 type 3 force = 0.00000000 0.00000000 0.22195159
|
|
atom 11 type 3 force = 0.00000000 0.00000000 0.17958929
|
|
atom 12 type 3 force = 0.00000000 0.00000000 0.22022567
|
|
|
|
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 -0.00002071
|
|
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00002071
|
|
atom 5 type 3 oscdft force = 0.00000000 0.00000000 0.00000220
|
|
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00152079
|
|
atom 7 type 3 oscdft force = 0.00000000 0.00000000 -0.00175690
|
|
atom 8 type 3 oscdft force = 0.00000000 0.00000000 0.00001208
|
|
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00175690
|
|
atom 10 type 3 oscdft force = 0.00000000 0.00000000 -0.00001208
|
|
atom 11 type 3 oscdft force = 0.00000000 0.00000000 -0.00152079
|
|
atom 12 type 3 oscdft force = 0.00000000 0.00000000 -0.00000220
|
|
|
|
Total force = 0.610587 Total SCF correction = 0.003819
|
|
|
|
Writing all to output data dir ./anatase.save/
|
|
|
|
init_run : 0.24s CPU 0.35s WALL ( 1 calls)
|
|
electrons : 31.66s CPU 37.73s WALL ( 1 calls)
|
|
forces : 0.39s CPU 0.41s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.05s CPU 0.07s WALL ( 1 calls)
|
|
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
hinit0 : 0.04s CPU 0.06s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 8.46s CPU 11.20s WALL ( 57 calls)
|
|
sum_band : 13.89s CPU 15.78s WALL ( 56 calls)
|
|
v_of_rho : 1.06s CPU 1.33s WALL ( 57 calls)
|
|
newd : 7.70s CPU 8.82s WALL ( 57 calls)
|
|
mix_rho : 0.38s CPU 0.46s WALL ( 56 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.16s CPU 0.18s WALL ( 236 calls)
|
|
init_us_2:cp : 0.16s CPU 0.18s WALL ( 236 calls)
|
|
cegterg : 8.14s CPU 10.85s WALL ( 114 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 1.52s CPU 1.66s WALL ( 615 calls)
|
|
h_psi : 4.12s CPU 6.41s WALL ( 617 calls)
|
|
s_psi : 0.53s CPU 0.57s WALL ( 623 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 501 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.65s CPU 0.93s WALL ( 617 calls)
|
|
vloc_psi : 2.55s CPU 4.40s WALL ( 617 calls)
|
|
add_vuspsi : 0.69s CPU 0.81s WALL ( 617 calls)
|
|
|
|
General routines
|
|
calbec : 1.01s CPU 1.41s WALL ( 1458 calls)
|
|
fft : 0.52s CPU 0.74s WALL ( 1422 calls)
|
|
ffts : 0.05s CPU 0.07s WALL ( 226 calls)
|
|
fftw : 2.72s CPU 4.79s WALL ( 40236 calls)
|
|
interpolate : 0.10s CPU 0.12s WALL ( 114 calls)
|
|
|
|
Parallel routines
|
|
|
|
OSCDFT routines
|
|
oscdft_init : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
oscdft_wfcO : 0.03s CPU 0.03s WALL ( 2 calls)
|
|
oscdft_ns : 0.04s CPU 0.04s WALL ( 54 calls)
|
|
oscdft_hdiag : 0.01s CPU 0.01s WALL ( 52 calls)
|
|
oscdft_hpsi : 0.17s CPU 0.21s WALL ( 581 calls)
|
|
oscdft_force : 0.07s CPU 0.08s WALL ( 1 calls)
|
|
|
|
PWSCF : 32.40s CPU 38.66s WALL
|
|
|
|
|
|
This run was terminated on: 3:10:42 20Oct2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|