mirror of https://gitlab.com/QEF/q-e.git
12911 lines
526 KiB
Plaintext
12911 lines
526 KiB
Plaintext
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Program PWSCF v.7.2 starts on 21Oct2023 at 0:58: 7
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Git branch: oscdft_unify_calbec_reboot
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Last git commit: d6b1397ab8742cdda35262cb5e6b96e74ad8351a
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Last git commit date: Sat Oct 21 00:33:56 2023 +0800
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Last git commit subject: typo becmod.f90
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 8 processors
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MPI processes distributed on 1 nodes
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1593 MiB available memory on the printing compute node when the environment starts
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Reading input from anatase.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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file Ti.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
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file Ti.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
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file O.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
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gamma-point specific algorithms are used
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Message from routine setup:
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Dynamics, you should have no symmetries
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R & G space division: proc/nbgrp/npool/nimage = 8
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 161 161 39 11083 11083 1372
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Max 164 164 42 11100 11100 1386
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Sum 1305 1305 325 88759 88759 11039
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Using Slab Decomposition
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bravais-lattice index = 6
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lattice parameter (alat) = 7.1432 a.u.
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unit-cell volume = 916.9818 (a.u.)^3
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number of atoms/cell = 12
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number of atomic types = 3
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number of electrons = 65.00
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number of Kohn-Sham states= 40
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kinetic-energy cutoff = 80.0000 Ry
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charge density cutoff = 320.0000 Ry
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scf convergence threshold = 1.0E-06
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mixing beta = 0.2000
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number of iterations used = 8 plain mixing
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energy convergence thresh.= 1.0E-04
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force convergence thresh. = 1.0E-03
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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nstep = 50
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celldm(1)= 7.143165 celldm(2)= 0.000000 celldm(3)= 2.515873
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 2.515873 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 0.397476 )
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PseudoPot. # 1 for Ti read from file:
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/home/calvin/data/pseudo_dir/Ti.pbe-mt_fhi.UPF
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MD5 check sum: d63cd306a9b93ee747718a82aae46d3d
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Pseudo is Norm-conserving, Zval = 4.0
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Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
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Using radial grid of 515 points, 3 beta functions with:
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l(1) = 0
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l(2) = 2
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l(3) = 3
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PseudoPot. # 2 for Ti read from file:
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/home/calvin/data/pseudo_dir/Ti.pbe-mt_fhi.UPF
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MD5 check sum: d63cd306a9b93ee747718a82aae46d3d
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Pseudo is Norm-conserving, Zval = 4.0
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Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
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Using radial grid of 515 points, 3 beta functions with:
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l(1) = 0
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l(2) = 2
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l(3) = 3
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PseudoPot. # 3 for O read from file:
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/home/calvin/data/pseudo_dir/O.pbe-mt_fhi.UPF
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MD5 check sum: 1bb3d81471536849aa309dd26bc7a493
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Pseudo is Norm-conserving, Zval = 6.0
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Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
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Using radial grid of 473 points, 3 beta functions with:
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l(1) = 0
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l(2) = 1
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l(3) = 3
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atomic species valence mass pseudopotential
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Ti 4.00 47.86700 Ti( 1.00)
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Ti1 4.00 47.86700 Ti( 1.00)
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O 6.00 15.99900 O ( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Ti 0.000
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Ti1 0.100
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O 0.000
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8 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Ti tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Ti1 tau( 2) = ( 0.5000000 0.5000000 1.2579365 )
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3 Ti tau( 3) = ( 0.0000000 0.5000000 0.6289683 )
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4 Ti tau( 4) = ( 0.5000000 0.0000000 1.8869048 )
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5 O tau( 5) = ( 0.0000000 0.0000000 0.5233016 )
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6 O tau( 6) = ( 0.5000000 0.5000000 1.7812381 )
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7 O tau( 7) = ( 0.0000000 0.5000000 1.1522698 )
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8 O tau( 8) = ( 0.5000000 0.0000000 2.4102063 )
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9 O tau( 9) = ( 0.5000000 0.0000000 1.3636032 )
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10 O tau( 10) = ( 0.0000000 0.5000000 0.1056667 )
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11 O tau( 11) = ( 0.5000000 0.5000000 0.7346349 )
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12 O tau( 12) = ( 0.0000000 0.0000000 1.9925714 )
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number of k points= 1 Gaussian smearing, width (Ry)= 0.0100
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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Dense grid: 44380 G-vectors FFT dimensions: ( 45, 45, 108)
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Estimated max dynamical RAM per process > 16.73 MB
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Estimated total dynamical RAM > 133.85 MB
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OSCDFT: iteration type 0: micro-iteration of OS-CDFT multipliers inside iteration of rho
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OSCDFT DEBUG: k-point npool: 1; distribution: 2
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OSCDFT DEBUG: ===UPF pseudopotentials===
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OSCDFT DEBUG: nt: 1; psd: Ti
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OSCDFT DEBUG: |- 1: 4s (n = 4; l = 0)
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OSCDFT DEBUG: |- 2: 4p (n = 4; l = 1)
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OSCDFT DEBUG: |- 3: 3d (n = 3; l = 2)
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OSCDFT DEBUG: |- 4: 4f (n = 4; l = 3)
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OSCDFT DEBUG: nt: 2; psd: Ti
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OSCDFT DEBUG: |- 1: 4s (n = 4; l = 0)
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OSCDFT DEBUG: |- 2: 4p (n = 4; l = 1)
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OSCDFT DEBUG: |- 3: 3d (n = 3; l = 2)
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OSCDFT DEBUG: |- 4: 4f (n = 4; l = 3)
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OSCDFT DEBUG: nt: 3; psd: O
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OSCDFT DEBUG: |- 1: 2s (n = 2; l = 0)
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OSCDFT DEBUG: |- 2: 2p (n = 2; l = 1)
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OSCDFT DEBUG: |- 3: 3d (n = 3; l = 2)
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OSCDFT DEBUG: |- 4: 4f (n = 4; l = 3)
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OSCDFT DEBUG: ==========================
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OSCDFT: Orbital Information
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OSCDFT: ioscdft: 1 spin: UP
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OSCDFT: |- 1: atom # 2; orbital 3d(z2,xz,yz,x2-y2,xy)
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OSCDFT: ioscdft: 2 spin: DW
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OSCDFT: |- 2: atom # 2; orbital 3d(z2,xz,yz,x2-y2,xy)
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OSCDFT DEBUG: iorb2isocdft: 1 2
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OSCDFT DEBUG: nconstr: 1
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OSCDFT DEBUG: iconstr2ioscdft: 1
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OSCDFT DEBUG: ioscdft2iconstr: 1 0
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OSCDFT DEBUG: ns_dim: 5 5
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OSCDFT DEBUG: max_ns_dim: 5
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OSCDFT DEBUG: occupation index: 5 0
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OSCDFT DEBUG: isym: 1; atom_sym: 2 2
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OSCDFT DEBUG: isym: 2; atom_sym: 2 2
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OSCDFT DEBUG: isym: 3; atom_sym: 2 2
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OSCDFT DEBUG: isym: 4; atom_sym: 2 2
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OSCDFT DEBUG: isym: 5; atom_sym: 2 2
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OSCDFT DEBUG: isym: 6; atom_sym: 2 2
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OSCDFT DEBUG: isym: 7; atom_sym: 2 2
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OSCDFT DEBUG: isym: 8; atom_sym: 2 2
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OSCDFT DEBUG: constr%norb: 1
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OSCDFT DEBUG: constr%icorb2iorb: 1
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OSCDFT DEBUG: constr%iorb2icorb: 1 0
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OSCDFT DEBUG: constr%icorb_start: 1
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OSCDFT DEBUG: constr%icorb_end: 1
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OSCDFT DEBUG: ns_dim (:, 1): 5
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OSCDFT DEBUG: ins2iorb(:, 1): 1 1 1 1 1
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OSCDFT DEBUG: ins2ioff(:, 1): 1 2 3 4 5
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OSCDFT DEBUG: ns_dim (:, 2): 5
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OSCDFT DEBUG: ins2iorb(:, 2): 2 2 2 2 2
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OSCDFT DEBUG: ins2ioff(:, 2): 1 2 3 4 5
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OSCDFT DEBUG: constr: ins2iorb(:, 1): 1 1 1 1 1
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OSCDFT DEBUG: constr: ins2ioff(:, 1): 1 2 3 4 5
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OSCDFT DEBUG: NELUP: 3.3000000E+01; NELDW: 3.2000000E+01; NBND: 40
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OSCDFT DEBUG: max_cg_iter: 100
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Generating pointlists ...
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new r_m : 0.2108 (alat units) 1.5058 (a.u.) for type 1
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new r_m : 0.2108 (alat units) 1.5058 (a.u.) for type 2
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new r_m : 0.2108 (alat units) 1.5058 (a.u.) for type 3
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Initial potential from superposition of free atoms
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starting charge 63.9870, renormalised to 65.0000
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Starting wfcs are 192 randomized atomic wfcs
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OSCDFT DEBUG: OSCDFT_INIT_WFCO
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OSCDFT DEBUG: wfcO: 5 atomic wfcs; desc: S*atwfc to apply constraint
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OSCDFT DEBUG: |-offset: 0
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OSCDFT DEBUG: |-source: 20
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OSCDFT DEBUG: wfcS: 5 atomic wfcs; desc: S*atwfc to calc ns
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OSCDFT DEBUG: |-offset( 1): 0 0
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OSCDFT DEBUG: |-offset( 2): 0 0
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OSCDFT DEBUG: |-offset( 3): 0 0
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OSCDFT DEBUG: |-offset( 4): 0 0
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OSCDFT DEBUG: |-offset( 5): 0 0
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OSCDFT DEBUG: |-offset( 6): 0 0
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OSCDFT DEBUG: |-offset( 7): 0 0
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OSCDFT DEBUG: |-offset( 8): 0 0
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OSCDFT DEBUG: |-source( 1): 20 20
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OSCDFT DEBUG: |-source( 2): 20 20
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OSCDFT DEBUG: |-source( 3): 20 20
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OSCDFT DEBUG: |-source( 4): 20 20
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OSCDFT DEBUG: |-source( 5): 20 20
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OSCDFT DEBUG: |-source( 6): 20 20
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OSCDFT DEBUG: |-source( 7): 20 20
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OSCDFT DEBUG: |-source( 8): 20 20
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OSCDFT DEBUG: wfcF: 5 atomic wfcs; desc: atwfc to calc forces
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OSCDFT DEBUG: |-offset( 1): 0
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OSCDFT DEBUG: |-offset( 2): 0
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OSCDFT DEBUG: |-offset( 3): 0
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OSCDFT DEBUG: |-offset( 4): 0
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OSCDFT DEBUG: |-offset( 5): 0
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OSCDFT DEBUG: |-offset( 6): 0
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OSCDFT DEBUG: |-offset( 7): 0
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OSCDFT DEBUG: |-offset( 8): 0
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OSCDFT DEBUG: |-source( 1): 20
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OSCDFT DEBUG: |-source( 2): 20
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OSCDFT DEBUG: |-source( 3): 20
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OSCDFT DEBUG: |-source( 4): 20
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OSCDFT DEBUG: |-source( 5): 20
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OSCDFT DEBUG: |-source( 6): 20
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OSCDFT DEBUG: |-source( 7): 20
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OSCDFT DEBUG: |-source( 8): 20
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total cpu time spent up to now is 0.6 secs
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per-process dynamical memory: 112.4 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta= 0.20
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OSCDFT: warm up loop # 1; constraints are NOT applied
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 0.9 secs
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total energy = -281.19591306 Ry
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estimated scf accuracy < 24.00381164 Ry
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total magnetization = 0.20 Bohr mag/cell
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absolute magnetization = 0.23 Bohr mag/cell
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iteration # 2 ecut= 80.00 Ry beta= 0.20
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OSCDFT: warm up loop # 2; constraints are NOT applied
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 5.0
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total cpu time spent up to now is 1.2 secs
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total energy = -283.22013627 Ry
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estimated scf accuracy < 2.31907412 Ry
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total magnetization = 0.10 Bohr mag/cell
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absolute magnetization = 0.64 Bohr mag/cell
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iteration # 3 ecut= 80.00 Ry beta= 0.20
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OSCDFT: warm up loop # 3; constraints are NOT applied
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Davidson diagonalization with overlap
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ethr = 3.57E-03, avg # of iterations = 4.0
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total cpu time spent up to now is 1.5 secs
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total energy = -282.72973466 Ry
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estimated scf accuracy < 1.30482227 Ry
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total magnetization = 0.33 Bohr mag/cell
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absolute magnetization = 0.45 Bohr mag/cell
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iteration # 4 ecut= 80.00 Ry beta= 0.20
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OSCDFT: warm up loop # 4; constraints are NOT applied
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Davidson diagonalization with overlap
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ethr = 2.01E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 1.9 secs
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total energy = -283.06459794 Ry
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estimated scf accuracy < 0.93590234 Ry
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total magnetization = 0.64 Bohr mag/cell
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absolute magnetization = 0.75 Bohr mag/cell
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iteration # 5 ecut= 80.00 Ry beta= 0.20
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OSCDFT: warm up loop # 5; constraints are NOT applied
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Davidson diagonalization with overlap
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ethr = 1.44E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 2.1 secs
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total energy = -283.09606827 Ry
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estimated scf accuracy < 0.19147912 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.11 Bohr mag/cell
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iteration # 6 ecut= 80.00 Ry beta= 0.20
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OSCDFT: main loop # 6; constraints are applied
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OSCDFT: oscdft loop # 1
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total cpu time spent up to now is 2.1 secs
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Davidson diagonalization with overlap
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ethr = 2.95E-04, avg # of iterations = 4.0
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OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
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OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9559
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OSCDFT: eigenvalue
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OSCDFT: 0.2577 0.3362 0.3362 0.4783 0.5475
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OSCDFT: eigenvector (column)
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OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
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OSCDFT: -0.0000 0.6676 0.7445 0.0000 0.0000
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OSCDFT: -0.0000 0.7445 -0.6676 0.0000 0.0000
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OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
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OSCDFT: 1.0000 0.0000 -0.0000 -0.0000 -0.0000
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OSCDFT: matrix (before diag.)
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OSCDFT: 0.5475 -0.0000 -0.0000 0.0000 0.0000
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OSCDFT: -0.0000 0.3362 -0.0000 0.0000 0.0000
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OSCDFT: -0.0000 -0.0000 0.3362 0.0000 0.0000
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OSCDFT: 0.0000 0.0000 0.0000 0.4783 -0.0000
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OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.2577
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OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6619
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OSCDFT: eigenvalue
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OSCDFT: 0.0000 0.3210 0.3210 0.4791 0.5409
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OSCDFT: eigenvector (column)
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OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
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OSCDFT: -0.0000 0.6628 0.7488 -0.0000 -0.0000
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OSCDFT: -0.0000 0.7488 -0.6628 -0.0000 -0.0000
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OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
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OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
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OSCDFT: matrix (before diag.)
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OSCDFT: 0.5409 -0.0000 -0.0000 0.0000 0.0000
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OSCDFT: -0.0000 0.3210 -0.0000 0.0000 0.0000
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OSCDFT: -0.0000 -0.0000 0.3210 0.0000 0.0000
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OSCDFT: 0.0000 0.0000 0.0000 0.4791 -0.0000
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OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
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OSCDFT: gradient
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OSCDFT: -3.5252484E-01
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OSCDFT: global_start_index mask
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OSCDFT: 1.0000000E+00
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OSCDFT: gamma: 3.0000000E-01
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OSCDFT: current multipliers
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OSCDFT: 0.0000000E+00
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OSCDFT: updated multipliers
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OSCDFT: -1.0575745E-01
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OSCDFT: convergence test of 3.5252484E-01 vs. inner convergence threshold of 5.0000000E-01
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OSCDFT: inner convergence test: PASSED
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OSCDFT: multipliers converge, decreasing multiplier conv_thr
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total cpu time spent up to now is 2.4 secs
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total energy = -283.01038318 Ry
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estimated scf accuracy < 0.12024284 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.13 Bohr mag/cell
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iteration # 7 ecut= 80.00 Ry beta= 0.20
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OSCDFT: main loop # 7; constraints are applied
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OSCDFT: oscdft loop # 1
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total cpu time spent up to now is 2.4 secs
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Davidson diagonalization with overlap
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ethr = 1.85E-04, avg # of iterations = 2.5
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OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
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OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0154
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OSCDFT: eigenvalue
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OSCDFT: 0.2739 0.3340 0.3340 0.4762 0.5974
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OSCDFT: eigenvector (column)
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OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
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OSCDFT: -0.0000 0.6683 0.7439 0.0000 0.0000
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OSCDFT: -0.0000 0.7439 -0.6683 0.0000 0.0000
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OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
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OSCDFT: 1.0000 0.0000 -0.0000 -0.0000 -0.0000
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OSCDFT: matrix (before diag.)
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OSCDFT: 0.5974 -0.0000 -0.0000 0.0000 0.0000
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OSCDFT: -0.0000 0.3340 -0.0000 0.0000 0.0000
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OSCDFT: -0.0000 -0.0000 0.3340 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4762 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.2739
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6540
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3190 0.3190 0.4776 0.5383
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6877 0.7260 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7260 -0.6877 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.5383 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3190 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3190 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4776 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.0259819E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.0575745E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.9653691E-01
|
|
OSCDFT: convergence test of 3.0259819E-01 vs. inner convergence threshold of 4.5000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
total energy = -282.98852698 Ry
|
|
estimated scf accuracy < 0.08917423 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.19 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 8; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.37E-04, avg # of iterations = 4.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9538
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.2003 0.3249 0.3249 0.4628 0.6409
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6118 0.7910 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7910 -0.6118 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.6409 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3249 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3249 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4628 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.2003
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6005
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3094 0.3094 0.4661 0.5155
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6802 -0.7330 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7330 0.6802 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.5155 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3094 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3094 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4661 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.5906195E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.9653691E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -2.7425549E-01
|
|
OSCDFT: convergence test of 2.5906195E-01 vs. inner convergence threshold of 4.0500000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -283.00700894 Ry
|
|
estimated scf accuracy < 0.02915807 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.36 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 9; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.49E-05, avg # of iterations = 6.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8952
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.1444 0.3060 0.3060 0.4570 0.6819
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6848 0.7287 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7287 -0.6848 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.6819 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3060 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3060 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4570 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.1444
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5219
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2863 0.2863 0.4567 0.4926
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6248 -0.7808 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7808 0.6248 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4926 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2863 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2863 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4567 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.1805944E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -2.7425549E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -3.3967333E-01
|
|
OSCDFT: convergence test of 2.1805944E-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 3.5 secs
|
|
|
|
total energy = -283.01903383 Ry
|
|
estimated scf accuracy < 0.04458849 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.59 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 10; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.49E-05, avg # of iterations = 3.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0132
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.1985 0.3102 0.3102 0.4580 0.7363
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6627 0.7489 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7489 -0.6627 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.7363 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3102 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3102 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4580 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.1985
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5284
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2891 0.2891 0.4576 0.4927
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6780 0.7351 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7351 -0.6780 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4927 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2891 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2891 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4576 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.6368762E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -3.3967333E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -3.8877961E-01
|
|
OSCDFT: convergence test of 1.6368762E-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 3.8 secs
|
|
|
|
total energy = -283.02215204 Ry
|
|
estimated scf accuracy < 0.01281566 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.72 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 11; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.97E-05, avg # of iterations = 9.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0657
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.1669 0.3249 0.3249 0.4669 0.7821
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6120 -0.7909 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7909 0.6120 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.7821 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3249 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3249 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4669 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.1669
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5506
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2968 0.2968 0.4631 0.4939
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6219 -0.7831 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7831 0.6219 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4939 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2968 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2968 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4631 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.1794081E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -3.8877961E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -4.2416185E-01
|
|
OSCDFT: convergence test of 1.1794081E-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 4.3 secs
|
|
|
|
total energy = -283.03371324 Ry
|
|
estimated scf accuracy < 0.02010856 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.94 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 12; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.97E-05, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0468
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.1360 0.3238 0.3238 0.4668 0.7963
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6468 -0.7626 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7626 0.6468 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.7963 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3238 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3238 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4668 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.1360
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5496
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2972 0.2972 0.4628 0.4923
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6374 0.7705 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7705 -0.6374 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4923 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2972 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2972 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4628 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.0370495E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -4.2416185E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -4.5527334E-01
|
|
OSCDFT: convergence test of 1.0370495E-01 vs. inner convergence threshold of 2.6572050E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
total energy = -283.03365465 Ry
|
|
estimated scf accuracy < 0.00741274 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.98 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 13; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.14E-05, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0750
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.1515 0.3239 0.3239 0.4673 0.8084
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.7068 -0.7074 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7074 0.7068 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8084 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3239 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3239 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4673 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.1515
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5522
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2980 0.2980 0.4636 0.4924
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6675 0.7446 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7446 -0.6675 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4924 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2980 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2980 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4636 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.1599556E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -4.5527334E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -4.8275321E-01
|
|
OSCDFT: convergence test of 9.1599556E-02 vs. inner convergence threshold of 2.3914845E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
total energy = -283.03659211 Ry
|
|
estimated scf accuracy < 0.01162252 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.99 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 14; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.14E-05, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0240
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0850 0.3174 0.3174 0.4730 0.8313
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6743 -0.7384 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7384 0.6743 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8313 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3174 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3174 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4730 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0850
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5371
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2989 0.2989 0.4584 0.4810
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6310 0.7758 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7758 -0.6310 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4810 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2989 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2989 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4584 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.8737360E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -4.8275321E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -5.0337441E-01
|
|
OSCDFT: convergence test of 6.8737360E-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 5.2 secs
|
|
|
|
total energy = -283.04602642 Ry
|
|
estimated scf accuracy < 0.00430574 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.17 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 15; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.62E-06, avg # of iterations = 4.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0251
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0771 0.3169 0.3169 0.4736 0.8407
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6433 -0.7656 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7656 0.6433 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8407 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3169 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3169 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4736 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0771
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5298
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2959 0.2959 0.4574 0.4805
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5995 -0.8004 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8004 0.5995 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4805 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2959 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2959 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4574 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -5.9348322E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -5.0337441E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -5.2117891E-01
|
|
OSCDFT: convergence test of 5.9348322E-02 vs. inner convergence threshold of 1.9371024E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
total energy = -283.04625015 Ry
|
|
estimated scf accuracy < 0.00489823 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.23 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 16; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.62E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0442
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0913 0.3170 0.3170 0.4735 0.8454
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.7353 -0.6777 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.6777 0.7353 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8454 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3170 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3170 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4735 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0913
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5316
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2967 0.2967 0.4575 0.4807
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5647 -0.8253 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8253 0.5647 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4807 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2967 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2967 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4575 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -5.4635772E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -5.2117891E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -5.3756964E-01
|
|
OSCDFT: convergence test of 5.4635772E-02 vs. inner convergence threshold of 1.7433922E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 5.8 secs
|
|
|
|
total energy = -283.05043457 Ry
|
|
estimated scf accuracy < 0.00714465 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.21 Bohr mag/cell
|
|
|
|
iteration # 17 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 17; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 5.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.62E-06, avg # of iterations = 7.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0202
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0484 0.3156 0.3156 0.4811 0.8595
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6468 0.7626 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7626 -0.6468 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8595 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3156 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3156 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4811 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0484
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5243
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2959 0.2959 0.4564 0.4761
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6842 0.7293 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7293 -0.6842 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4761 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2959 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2959 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4564 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.0511052E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -5.3756964E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -5.4972296E-01
|
|
OSCDFT: convergence test of 4.0511052E-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 6.2 secs
|
|
|
|
total energy = -283.05627304 Ry
|
|
estimated scf accuracy < 0.00552589 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.33 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 18; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.62E-06, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0114
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0261 0.3129 0.3129 0.4897 0.8699
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6508 0.7593 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7593 -0.6508 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8699 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3129 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3129 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4897 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0261
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5199
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2967 0.2967 0.4554 0.4710
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7076 0.7066 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7066 -0.7076 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4710 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2967 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2967 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4554 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.0110427E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -5.4972296E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -5.5875609E-01
|
|
OSCDFT: convergence test of 3.0110427E-02 vs. inner convergence threshold of 1.4121477E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
total energy = -283.05906750 Ry
|
|
estimated scf accuracy < 0.00312056 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.43 Bohr mag/cell
|
|
|
|
iteration # 19 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 19; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 6.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.80E-06, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9979
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0243 0.3071 0.3071 0.4890 0.8705
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6756 0.7373 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7373 -0.6756 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8705 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3071 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3071 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4890 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0243
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5146
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2950 0.2950 0.4542 0.4703
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6702 0.7422 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7422 -0.6702 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4703 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2950 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2950 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4542 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.9470954E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -5.5875609E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -5.6759737E-01
|
|
OSCDFT: convergence test of 2.9470954E-02 vs. inner convergence threshold of 1.2709329E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 6.8 secs
|
|
|
|
total energy = -283.05981847 Ry
|
|
estimated scf accuracy < 0.00175461 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.41 Bohr mag/cell
|
|
|
|
iteration # 20 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 20; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 6.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.70E-06, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9979
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0208 0.3064 0.3064 0.4892 0.8751
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5981 0.8014 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8014 -0.5981 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8751 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3064 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3064 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4892 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0208
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5098
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2952 0.2952 0.4526 0.4668
|
|
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: 0.4668 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2952 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2952 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4526 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.4878028E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -5.6759737E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -5.7506078E-01
|
|
OSCDFT: convergence test of 2.4878028E-02 vs. inner convergence threshold of 1.1438396E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
total energy = -283.06137357 Ry
|
|
estimated scf accuracy < 0.00126137 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.44 Bohr mag/cell
|
|
|
|
iteration # 21 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 21; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.94E-06, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9992
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0190 0.3052 0.3052 0.4904 0.8795
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6878 0.7259 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7259 -0.6878 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8795 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3052 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3052 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4904 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0190
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5124
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2968 0.2968 0.4522 0.4666
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6687 0.7435 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7435 -0.6687 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4666 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2968 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2968 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4522 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.0529879E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -5.7506078E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -5.8121974E-01
|
|
OSCDFT: convergence test of 2.0529879E-02 vs. inner convergence threshold of 1.0294557E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
total energy = -283.06256783 Ry
|
|
estimated scf accuracy < 0.00115151 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.46 Bohr mag/cell
|
|
|
|
iteration # 22 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 22; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.77E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0008
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0192 0.3047 0.3047 0.4906 0.8816
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6581 0.7530 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7530 -0.6581 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8816 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3047 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3047 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4906 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0192
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5132
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2975 0.2975 0.4518 0.4663
|
|
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: 0.4663 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2975 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2975 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4518 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.8396507E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -5.8121974E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -5.8673870E-01
|
|
OSCDFT: convergence test of 1.8396507E-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 1.8396507E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
total energy = -283.06314967 Ry
|
|
estimated scf accuracy < 0.00121157 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.47 Bohr mag/cell
|
|
|
|
iteration # 23 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 23; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 7.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.77E-06, avg # of iterations = 13.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9943
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0178 0.3013 0.3013 0.4909 0.8830
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6723 0.7403 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7403 -0.6723 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8830 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3013 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3013 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4909 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0178
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5107
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2973 0.2973 0.4513 0.4647
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6582 0.7528 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7528 -0.6582 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4647 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2973 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2973 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4513 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.6984031E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -5.8673870E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -5.9183391E-01
|
|
OSCDFT: convergence test of 1.6984031E-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 1.6984031E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 8.2 secs
|
|
|
|
total energy = -283.06342988 Ry
|
|
estimated scf accuracy < 0.00105349 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.46 Bohr mag/cell
|
|
|
|
iteration # 24 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 24; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 8.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-06, avg # of iterations = 13.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9828
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0129 0.2904 0.2904 0.4991 0.8900
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6642 0.7475 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7475 -0.6642 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8900 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2904 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2904 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4991 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0129
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.4999
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3005 0.3005 0.4455 0.4535
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6915 0.7223 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7223 -0.6915 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4535 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3005 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3005 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4455 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.0023448E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -5.9183391E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -5.9484094E-01
|
|
OSCDFT: convergence test of 1.0023448E-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 1.0023448E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 8.8 secs
|
|
|
|
total energy = -283.06781328 Ry
|
|
estimated scf accuracy < 0.00142951 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.58 Bohr mag/cell
|
|
|
|
iteration # 25 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 25; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 8.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-06, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9836
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0141 0.2903 0.2903 0.4984 0.8905
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6956 0.7184 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7184 -0.6956 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8905 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2903 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2903 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4984 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0141
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5029
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3021 0.3021 0.4454 0.4534
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6119 -0.7909 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7909 0.6119 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4534 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3021 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3021 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4454 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.4825382E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -5.9484094E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -5.9768570E-01
|
|
OSCDFT: convergence test of 9.4825382E-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 9.4825382E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 9.1 secs
|
|
|
|
total energy = -283.06672266 Ry
|
|
estimated scf accuracy < 0.00156307 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.56 Bohr mag/cell
|
|
|
|
iteration # 26 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 26; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 9.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-06, avg # of iterations = 3.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9833
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0128 0.2910 0.2910 0.4982 0.8903
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7276 0.6860 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6860 -0.7276 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8903 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2910 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2910 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4982 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0128
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5011
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2997 0.2997 0.4457 0.4560
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6601 0.7512 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7512 -0.6601 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4560 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2997 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2997 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4457 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.6690112E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -5.9768570E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.0058640E-01
|
|
OSCDFT: convergence test of 9.6690112E-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 9.6690112E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 9.4 secs
|
|
|
|
total energy = -283.06689134 Ry
|
|
estimated scf accuracy < 0.00124111 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.55 Bohr mag/cell
|
|
|
|
iteration # 27 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 27; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 9.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9850
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0129 0.2914 0.2914 0.4981 0.8912
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6394 0.7688 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7688 -0.6394 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8912 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2914 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2914 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4981 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0129
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5013
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2995 0.2995 0.4461 0.4562
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.5990 0.8007 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.8007 -0.5990 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4562 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2995 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2995 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4461 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -8.7992488E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.0058640E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.0322618E-01
|
|
OSCDFT: convergence test of 8.7992488E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 8.7992488E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 9.7 secs
|
|
|
|
total energy = -283.06426332 Ry
|
|
estimated scf accuracy < 0.00113581 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.56 Bohr mag/cell
|
|
|
|
iteration # 28 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 28; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 9.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-06, avg # of iterations = 14.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9984
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0134 0.2993 0.2993 0.4969 0.8895
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5391 0.8422 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8422 -0.5391 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8895 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2993 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2993 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4969 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0134
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5050
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2958 0.2958 0.4503 0.4631
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6217 0.7833 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7833 -0.6217 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4631 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2958 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2958 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4503 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.0532952E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.0322618E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.0638607E-01
|
|
OSCDFT: convergence test of 1.0532952E-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 1.0532952E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 10.3 secs
|
|
|
|
total energy = -283.06509041 Ry
|
|
estimated scf accuracy < 0.00167567 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.54 Bohr mag/cell
|
|
|
|
iteration # 29 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 29; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 10.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-06, avg # of iterations = 8.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9921
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0159 0.2938 0.2938 0.4962 0.8925
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5779 0.8161 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8161 -0.5779 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8925 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2938 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2938 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4962 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0159
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5061
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3009 0.3009 0.4468 0.4576
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6383 0.7697 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7697 -0.6383 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4576 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3009 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3009 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4468 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -7.5226972E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.0638607E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.0864287E-01
|
|
OSCDFT: convergence test of 7.5226972E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 7.5226972E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 10.8 secs
|
|
|
|
total energy = -283.06811688 Ry
|
|
estimated scf accuracy < 0.00116348 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.54 Bohr mag/cell
|
|
|
|
iteration # 30 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 30; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 10.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9921
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0150 0.2938 0.2938 0.4962 0.8935
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5722 -0.8201 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8201 0.5722 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8935 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2938 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2938 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4962 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0150
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5075
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3016 0.3016 0.4468 0.4576
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6771 0.7359 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7359 -0.6771 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4576 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3016 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3016 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4468 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.5473634E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.0864287E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1060708E-01
|
|
OSCDFT: convergence test of 6.5473634E-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 6.5473634E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 11.1 secs
|
|
|
|
total energy = -283.06913757 Ry
|
|
estimated scf accuracy < 0.00133291 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.54 Bohr mag/cell
|
|
|
|
iteration # 31 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 31; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 11.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-06, avg # of iterations = 6.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9917
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0151 0.2924 0.2924 0.4965 0.8954
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6928 0.7211 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7211 -0.6928 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2924 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2924 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4965 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0151
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5105
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3048 0.3048 0.4463 0.4545
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6573 0.7536 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7536 -0.6573 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4545 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3048 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3048 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4463 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.6131251E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1060708E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1199102E-01
|
|
OSCDFT: convergence test of 4.6131251E-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 4.6131251E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 11.5 secs
|
|
|
|
total energy = -283.06999307 Ry
|
|
estimated scf accuracy < 0.00167360 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.55 Bohr mag/cell
|
|
|
|
iteration # 32 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 32; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 11.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9908
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0139 0.2923 0.2923 0.4966 0.8956
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6217 0.7833 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7833 -0.6217 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8956 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2923 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2923 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4966 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0139
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5093
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3041 0.3041 0.4463 0.4547
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6343 0.7731 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7731 -0.6343 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4547 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3041 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3041 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4463 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.3692099E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1199102E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1330178E-01
|
|
OSCDFT: convergence test of 4.3692099E-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 4.3692099E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 11.8 secs
|
|
|
|
total energy = -283.06582912 Ry
|
|
estimated scf accuracy < 0.00151356 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.55 Bohr mag/cell
|
|
|
|
iteration # 33 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 33; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 11.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-06, avg # of iterations = 8.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9899
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0123 0.2925 0.2925 0.4968 0.8957
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7312 0.6822 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6822 -0.7312 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8957 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2925 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2925 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4968 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0123
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5013
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2996 0.2996 0.4461 0.4561
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6754 0.7375 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7375 -0.6754 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4561 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2996 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2996 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4461 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.2632033E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1330178E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1458074E-01
|
|
OSCDFT: convergence test of 4.2632033E-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 4.2632033E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 12.2 secs
|
|
|
|
total energy = -283.05935508 Ry
|
|
estimated scf accuracy < 0.00066981 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.57 Bohr mag/cell
|
|
|
|
iteration # 34 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 34; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 12.2 secs
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.03E-06, avg # of iterations = 17.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9968
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0120 0.2931 0.2931 0.5003 0.8983
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6014 0.7989 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7989 -0.6014 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8983 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2931 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2931 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5003 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0120
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.4876
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2929 0.2929 0.4455 0.4564
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6921 0.7218 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7218 -0.6921 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4564 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2929 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2929 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4455 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.6647700E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1458074E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1508018E-01
|
|
OSCDFT: convergence test of 1.6647700E-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 1.6647700E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 13.0 secs
|
|
|
|
total energy = -283.05820139 Ry
|
|
estimated scf accuracy < 0.00210297 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.64 Bohr mag/cell
|
|
|
|
iteration # 35 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 35; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 13.0 secs
|
|
Davidson diagonalization with overlap
|
|
c_bands: 3 eigenvalues not converged
|
|
ethr = 1.03E-06, avg # of iterations = 17.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9929
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0143 0.2908 0.2908 0.4996 0.8973
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6131 0.7900 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7900 -0.6131 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8973 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2908 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2908 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4996 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0143
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5050
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3023 0.3023 0.4460 0.4543
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6354 -0.7722 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7722 0.6354 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4543 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3023 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3023 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4460 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.7190124E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1508018E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1589588E-01
|
|
OSCDFT: convergence test of 2.7190124E-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 2.7190124E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 13.9 secs
|
|
|
|
total energy = -283.06814526 Ry
|
|
estimated scf accuracy < 0.00188331 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.59 Bohr mag/cell
|
|
|
|
iteration # 36 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 36; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 13.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-06, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9904
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0116 0.2909 0.2909 0.4997 0.8973
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7096 0.7046 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7046 -0.7096 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8973 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2909 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2909 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4997 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0116
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5011
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3001 0.3001 0.4460 0.4548
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6421 0.7667 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7667 -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: 0.4548 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3001 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3001 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4460 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.6895192E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1589588E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1670274E-01
|
|
OSCDFT: convergence test of 2.6895192E-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 2.6895192E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 14.3 secs
|
|
|
|
total energy = -283.06621223 Ry
|
|
estimated scf accuracy < 0.00201011 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.60 Bohr mag/cell
|
|
|
|
iteration # 37 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 37; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 14.3 secs
|
|
Davidson diagonalization with overlap
|
|
c_bands: 4 eigenvalues not converged
|
|
ethr = 1.03E-06, avg # of iterations = 14.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9927
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0118 0.2922 0.2922 0.4995 0.8971
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6642 0.7476 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7476 -0.6642 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8971 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2922 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2922 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4995 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0118
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.4972
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2968 0.2968 0.4466 0.4569
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6948 0.7192 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7192 -0.6948 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4569 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2968 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2968 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4466 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.9045816E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1670274E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1757411E-01
|
|
OSCDFT: convergence test of 2.9045816E-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 2.9045816E-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 = -283.06767606 Ry
|
|
estimated scf accuracy < 0.00237346 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.60 Bohr mag/cell
|
|
|
|
iteration # 38 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 38; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 14.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-06, avg # of iterations = 7.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9942
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0124 0.2917 0.2917 0.4996 0.8988
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6913 0.7225 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7225 -0.6913 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8988 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2917 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2917 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4996 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0124
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.4981
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2993 0.2993 0.4454 0.4541
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6770 0.7360 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7360 -0.6770 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4541 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2993 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2993 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4454 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.2032644E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1757411E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1793509E-01
|
|
OSCDFT: convergence test of 1.2032644E-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 1.2032644E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 15.3 secs
|
|
|
|
total energy = -283.06729634 Ry
|
|
estimated scf accuracy < 0.00165844 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.61 Bohr mag/cell
|
|
|
|
iteration # 39 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 39; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 15.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-06, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9955
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0127 0.2915 0.2915 0.4997 0.9002
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6890 -0.7248 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7248 0.6890 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9002 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2915 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2915 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4997 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0127
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.4965
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2998 0.2998 0.4445 0.4524
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.5883 -0.8086 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.8086 0.5883 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4524 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2998 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2998 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4445 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 1.5567105E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1793509E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1788839E-01
|
|
OSCDFT: convergence test of 1.5567105E-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 1.5567105E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 15.6 secs
|
|
|
|
total energy = -283.06830216 Ry
|
|
estimated scf accuracy < 0.00031189 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.62 Bohr mag/cell
|
|
|
|
iteration # 40 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 40; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 15.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.80E-07, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9952
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0141 0.2907 0.2907 0.4996 0.9001
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7416 0.6709 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6709 -0.7416 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9001 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2907 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2907 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4996 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0141
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.4980
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3010 0.3010 0.4440 0.4521
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6124 0.7906 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7906 -0.6124 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4521 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3010 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3010 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4440 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 1.1241641E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1788839E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1785466E-01
|
|
OSCDFT: convergence test of 1.1241641E-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 1.1241641E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 15.9 secs
|
|
|
|
total energy = -283.06842559 Ry
|
|
estimated scf accuracy < 0.00025966 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.61 Bohr mag/cell
|
|
|
|
iteration # 41 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 41; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 15.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.99E-07, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9941
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0140 0.2903 0.2903 0.4995 0.9001
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5920 -0.8060 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8060 0.5920 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9001 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2903 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2903 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4995 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0140
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.4979
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3013 0.3013 0.4435 0.4518
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7138 0.7004 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7004 -0.7138 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4518 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3013 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3013 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4435 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 1.1165490E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1785466E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1782117E-01
|
|
OSCDFT: convergence test of 1.1165490E-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 1.1165490E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 16.2 secs
|
|
|
|
total energy = -283.06848566 Ry
|
|
estimated scf accuracy < 0.00026515 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.61 Bohr mag/cell
|
|
|
|
iteration # 42 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 42; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 16.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.99E-07, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9938
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0139 0.2902 0.2902 0.4995 0.9001
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5848 -0.8111 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8111 0.5848 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9001 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2902 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2902 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4995 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0139
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.4980
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3014 0.3014 0.4434 0.4517
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6311 0.7757 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7757 -0.6311 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4517 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3014 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3014 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4434 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 1.3981738E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1782117E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1777922E-01
|
|
OSCDFT: convergence test of 1.3981738E-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 1.3981738E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 16.5 secs
|
|
|
|
total energy = -283.06857106 Ry
|
|
estimated scf accuracy < 0.00028312 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.61 Bohr mag/cell
|
|
|
|
iteration # 43 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 43; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 16.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.99E-07, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9940
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0140 0.2897 0.2897 0.4995 0.9010
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6161 0.7877 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7877 -0.6161 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9010 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2897 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2897 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4995 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0140
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.4994
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3033 0.3033 0.4425 0.4503
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6804 0.7328 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7328 -0.6804 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4503 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3033 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3033 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4425 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 1.0047985E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1777922E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1747778E-01
|
|
OSCDFT: convergence test of 1.0047985E-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 1.0047985E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 16.8 secs
|
|
|
|
total energy = -283.06892564 Ry
|
|
estimated scf accuracy < 0.00024288 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.62 Bohr mag/cell
|
|
|
|
iteration # 44 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 44; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 16.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 9.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9905
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0146 0.2872 0.2872 0.4996 0.9019
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6754 0.7374 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7374 -0.6754 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9019 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2872 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2872 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4996 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0146
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5009
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3061 0.3061 0.4407 0.4481
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6781 0.7350 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7350 -0.6781 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4481 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3061 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3061 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4407 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 1.8957940E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1747778E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1690904E-01
|
|
OSCDFT: convergence test of 1.8957940E-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 1.8957940E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 17.3 secs
|
|
|
|
total energy = -283.06801681 Ry
|
|
estimated scf accuracy < 0.00058352 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.63 Bohr mag/cell
|
|
|
|
iteration # 45 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 45; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 17.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 8.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9899
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0140 0.2876 0.2876 0.4997 0.9010
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5849 0.8111 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8111 -0.5849 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9010 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2876 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2876 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4997 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0140
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.4959
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3024 0.3024 0.4414 0.4499
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6435 0.7654 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7654 -0.6435 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4499 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3024 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3024 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4414 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 1.0032504E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1690904E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1660807E-01
|
|
OSCDFT: convergence test of 1.0032504E-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 1.0032504E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 17.7 secs
|
|
|
|
total energy = -283.06762287 Ry
|
|
estimated scf accuracy < 0.00041125 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.63 Bohr mag/cell
|
|
|
|
iteration # 46 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 46; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 17.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 16.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9894
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0158 0.2865 0.2865 0.4996 0.9011
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6932 0.7208 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7208 -0.6932 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9011 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2865 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2865 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4996 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0158
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5034
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3069 0.3069 0.4412 0.4484
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6694 -0.7429 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7429 0.6694 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4484 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3069 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3069 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4412 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 1.0727220E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1660807E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1628625E-01
|
|
OSCDFT: convergence test of 1.0727220E-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 1.0727220E-03 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 = -283.06896538 Ry
|
|
estimated scf accuracy < 0.00069209 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.62 Bohr mag/cell
|
|
|
|
iteration # 47 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 47; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 18.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 6.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9880
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0143 0.2869 0.2869 0.4994 0.9005
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6711 0.7413 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7413 -0.6711 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9005 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2869 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2869 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4994 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0143
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5016
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3051 0.3051 0.4417 0.4498
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6401 0.7683 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7683 -0.6401 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4498 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3051 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3051 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4417 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 5.1661109E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1628625E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1613127E-01
|
|
OSCDFT: convergence test of 5.1661109E-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 5.1661109E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 18.8 secs
|
|
|
|
total energy = -283.06596515 Ry
|
|
estimated scf accuracy < 0.00061129 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.62 Bohr mag/cell
|
|
|
|
iteration # 48 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 48; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 18.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 13.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9966
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0144 0.2915 0.2915 0.4996 0.8996
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7259 0.6879 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6879 -0.7259 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8996 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2915 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2915 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4996 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0144
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.4979
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2997 0.2997 0.4444 0.4542
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6592 0.7519 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7519 -0.6592 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4542 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2997 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2997 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4444 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.2815887E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1613127E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1625972E-01
|
|
OSCDFT: convergence test of 4.2815887E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 4.2815887E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 19.6 secs
|
|
|
|
total energy = -283.06784622 Ry
|
|
estimated scf accuracy < 0.00273619 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.63 Bohr mag/cell
|
|
|
|
iteration # 49 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 49; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 19.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 8.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9966
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0147 0.2914 0.2914 0.4996 0.8995
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5342 0.8454 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8454 -0.5342 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2914 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2914 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4996 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0147
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.4994
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3005 0.3005 0.4444 0.4541
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6186 0.7857 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7857 -0.6186 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4541 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3005 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3005 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4444 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -5.2244003E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1625972E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1641645E-01
|
|
OSCDFT: convergence test of 5.2244003E-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 5.2244003E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 20.0 secs
|
|
|
|
total energy = -283.06723644 Ry
|
|
estimated scf accuracy < 0.00230282 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.62 Bohr mag/cell
|
|
|
|
iteration # 50 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 50; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 20.0 secs
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 3.74E-07, avg # of iterations = 16.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9925
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0149 0.2894 0.2894 0.4994 0.8994
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5382 -0.8428 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8428 0.5382 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 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 0.2894 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2894 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4994 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0149
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5035
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3035 0.3035 0.4439 0.4525
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6320 0.7750 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7750 -0.6320 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4525 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3035 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3035 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.3389599E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1641645E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1660662E-01
|
|
OSCDFT: convergence test of 6.3389599E-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 6.3389599E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 20.7 secs
|
|
|
|
total energy = -283.06957349 Ry
|
|
estimated scf accuracy < 0.00199660 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.61 Bohr mag/cell
|
|
|
|
iteration # 51 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 51; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 20.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 9.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9903
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0149 0.2890 0.2890 0.4986 0.8988
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5890 0.8082 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8082 -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: 0.8988 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2890 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2890 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4986 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0149
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5065
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3049 0.3049 0.4441 0.4526
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6223 0.7827 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7827 -0.6223 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4526 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3049 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3049 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4441 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.2027591E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1660662E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1696744E-01
|
|
OSCDFT: convergence test of 1.2027591E-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 1.2027591E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 21.2 secs
|
|
|
|
total energy = -283.07195728 Ry
|
|
estimated scf accuracy < 0.00315404 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.60 Bohr mag/cell
|
|
|
|
iteration # 52 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 52; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 21.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 8.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9891
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0139 0.2890 0.2890 0.4985 0.8987
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5838 0.8119 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8119 -0.5838 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2890 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2890 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4985 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0139
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5082
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3057 0.3057 0.4442 0.4526
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6743 0.7384 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7384 -0.6743 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4526 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3057 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3057 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4442 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.3286974E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1696744E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1736605E-01
|
|
OSCDFT: convergence test of 1.3286974E-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 1.3286974E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 21.7 secs
|
|
|
|
total energy = -283.06885475 Ry
|
|
estimated scf accuracy < 0.00273814 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.59 Bohr mag/cell
|
|
|
|
iteration # 53 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 53; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 21.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 6.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9889
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0129 0.2889 0.2889 0.4987 0.8994
|
|
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: 0.8994 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2889 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2889 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4987 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0129
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5055
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3047 0.3047 0.4439 0.4522
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6733 0.7394 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7394 -0.6733 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4522 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3047 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3047 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -5.6707214E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1736605E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1753618E-01
|
|
OSCDFT: convergence test of 5.6707214E-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 5.6707214E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 22.2 secs
|
|
|
|
total energy = -283.07092907 Ry
|
|
estimated scf accuracy < 0.00218139 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.60 Bohr mag/cell
|
|
|
|
iteration # 54 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 54; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 22.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 9.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9892
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0143 0.2888 0.2888 0.4986 0.8988
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6490 0.7608 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7608 -0.6490 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8988 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2888 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2888 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4986 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0143
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5076
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3054 0.3054 0.4442 0.4525
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6109 0.7917 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7917 -0.6109 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4525 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3054 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3054 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4442 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.1657091E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1753618E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1788589E-01
|
|
OSCDFT: convergence test of 1.1657091E-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 1.1657091E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 22.8 secs
|
|
|
|
total energy = -283.07461437 Ry
|
|
estimated scf accuracy < 0.00273545 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.59 Bohr mag/cell
|
|
|
|
iteration # 55 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 55; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 22.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 12.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9867
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0128 0.2884 0.2884 0.4984 0.8987
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6876 0.7261 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7261 -0.6876 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2884 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2884 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4984 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0128
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5110
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3072 0.3072 0.4443 0.4523
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6738 0.7389 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7389 -0.6738 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4523 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3072 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3072 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4443 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.2891652E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1788589E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1827264E-01
|
|
OSCDFT: convergence test of 1.2891652E-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 1.2891652E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 23.3 secs
|
|
|
|
total energy = -283.06248664 Ry
|
|
estimated scf accuracy < 0.00165302 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.58 Bohr mag/cell
|
|
|
|
iteration # 56 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 56; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 23.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 13.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9859
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0118 0.2876 0.2876 0.4988 0.9000
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5181 -0.8553 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8553 0.5181 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2876 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2876 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4988 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0118
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5063
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3059 0.3059 0.4432 0.4514
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6511 0.7590 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7590 -0.6511 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4514 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3059 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3059 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4432 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 3.2553168E-05
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1827264E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1826287E-01
|
|
OSCDFT: convergence test of 3.2553168E-05 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.2553168E-05 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 24.2 secs
|
|
|
|
total energy = -283.06984771 Ry
|
|
estimated scf accuracy < 0.00449430 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.62 Bohr mag/cell
|
|
|
|
iteration # 57 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 57; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 24.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9883
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0142 0.2876 0.2876 0.4988 0.9001
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6314 0.7754 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7754 -0.6314 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9001 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2876 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2876 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4988 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0142
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5062
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3058 0.3058 0.4432 0.4514
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6982 0.7159 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7159 -0.6982 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4514 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3058 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3058 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4432 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 7.6280390E-05
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1826287E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1823999E-01
|
|
OSCDFT: convergence test of 7.6280390E-05 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 7.6280390E-05 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 24.6 secs
|
|
|
|
total energy = -283.06978844 Ry
|
|
estimated scf accuracy < 0.00457675 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.62 Bohr mag/cell
|
|
|
|
iteration # 58 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 58; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 24.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9886
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0143 0.2877 0.2877 0.4988 0.9002
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6380 0.7700 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7700 -0.6380 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9002 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2877 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2877 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4988 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0143
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5053
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3055 0.3055 0.4431 0.4513
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6104 0.7921 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7921 -0.6104 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4513 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3055 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3055 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4431 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 1.5279174E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1823999E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1819415E-01
|
|
OSCDFT: convergence test of 1.5279174E-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 1.5279174E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 24.8 secs
|
|
|
|
total energy = -283.06814710 Ry
|
|
estimated scf accuracy < 0.00219603 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.61 Bohr mag/cell
|
|
|
|
iteration # 59 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 59; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 24.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 12.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9896
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0139 0.2882 0.2882 0.4989 0.9003
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5331 0.8460 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8460 -0.5331 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9003 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2882 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2882 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0139
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5028
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3041 0.3041 0.4431 0.4516
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6117 0.7911 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7911 -0.6117 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4516 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3041 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3041 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4431 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 2.8110746E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1819415E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1810982E-01
|
|
OSCDFT: convergence test of 2.8110746E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.8110746E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 25.4 secs
|
|
|
|
total energy = -283.06823011 Ry
|
|
estimated scf accuracy < 0.00192009 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.62 Bohr mag/cell
|
|
|
|
iteration # 60 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 60; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 25.4 secs
|
|
Davidson diagonalization with overlap
|
|
c_bands: 3 eigenvalues not converged
|
|
ethr = 3.74E-07, avg # of iterations = 13.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9913
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0156 0.2886 0.2886 0.4987 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6139 0.7894 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7894 -0.6139 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2886 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2886 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4987 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0156
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5027
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3036 0.3036 0.4432 0.4523
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6178 0.7863 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7863 -0.6178 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4523 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3036 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3036 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4432 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -8.9936819E-05
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1810982E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1813680E-01
|
|
OSCDFT: convergence test of 8.9936819E-05 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 8.9936819E-05 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 26.1 secs
|
|
|
|
total energy = -283.06864114 Ry
|
|
estimated scf accuracy < 0.00656721 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.63 Bohr mag/cell
|
|
|
|
iteration # 61 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 61; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 26.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 6.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9912
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.2885 0.2885 0.4988 0.9002
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6236 -0.7818 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7818 0.6236 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9002 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2885 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2885 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4988 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5036
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3043 0.3043 0.4431 0.4518
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6837 0.7298 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7298 -0.6837 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4518 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3043 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3043 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4431 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 2.1948541E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1813680E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1807095E-01
|
|
OSCDFT: convergence test of 2.1948541E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.1948541E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 26.5 secs
|
|
|
|
total energy = -283.06727629 Ry
|
|
estimated scf accuracy < 0.00463548 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.62 Bohr mag/cell
|
|
|
|
iteration # 62 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 62; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 26.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 6.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9917
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0146 0.2885 0.2885 0.4991 0.9010
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6224 0.7827 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7827 -0.6224 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9010 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2885 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2885 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4991 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0146
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5002
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3030 0.3030 0.4428 0.4513
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.5728 0.8197 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.8197 -0.5728 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4513 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3030 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3030 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4428 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 9.8881356E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1807095E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1777431E-01
|
|
OSCDFT: convergence test of 9.8881356E-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 9.8881356E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 27.0 secs
|
|
|
|
total energy = -283.06497316 Ry
|
|
estimated scf accuracy < 0.00285116 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.64 Bohr mag/cell
|
|
|
|
iteration # 63 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 63; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 27.0 secs
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 3.74E-07, avg # of iterations = 16.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9946
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0164 0.2882 0.2882 0.4997 0.9020
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6674 0.7447 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7447 -0.6674 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9020 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2882 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2882 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4997 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0164
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.4970
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3024 0.3024 0.4420 0.4502
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6041 0.7969 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7969 -0.6041 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4502 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3024 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3024 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4420 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 2.0157387E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1777431E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1716959E-01
|
|
OSCDFT: convergence test of 2.0157387E-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 2.0157387E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 27.7 secs
|
|
|
|
total energy = -283.06301658 Ry
|
|
estimated scf accuracy < 0.00532594 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.66 Bohr mag/cell
|
|
|
|
iteration # 64 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 64; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 27.7 secs
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 3.74E-07, avg # of iterations = 19.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9931
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0158 0.2891 0.2891 0.4992 0.9000
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6888 0.7250 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7250 -0.6888 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2891 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2891 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4992 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0158
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5014
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3031 0.3031 0.4432 0.4520
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.5987 0.8010 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.8010 -0.5987 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4520 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3031 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3031 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4432 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 6.2948607E-06
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1716959E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1716770E-01
|
|
OSCDFT: convergence test of 6.2948607E-06 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 6.2948607E-06 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 = -283.06412465 Ry
|
|
estimated scf accuracy < 0.00125308 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.62 Bohr mag/cell
|
|
|
|
iteration # 65 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 65; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 28.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 12.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9912
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0158 0.2890 0.2890 0.4987 0.8987
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6429 0.7660 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7660 -0.6429 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2890 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2890 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4987 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0158
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5074
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3049 0.3049 0.4445 0.4532
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6228 0.7824 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7824 -0.6228 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4532 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3049 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3049 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4445 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.3426938E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1716770E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1757051E-01
|
|
OSCDFT: convergence test of 1.3426938E-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 1.3426938E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 29.3 secs
|
|
|
|
total energy = -283.07454022 Ry
|
|
estimated scf accuracy < 0.00300667 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.60 Bohr mag/cell
|
|
|
|
iteration # 66 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 66; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 29.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 11.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9878
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0131 0.2889 0.2889 0.4984 0.8984
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5558 -0.8313 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8313 0.5558 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 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 0.2889 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2889 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4984 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0131
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5090
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3055 0.3055 0.4446 0.4533
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7132 0.7010 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7010 -0.7132 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4533 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3055 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3055 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4446 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.5736285E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1757051E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1804260E-01
|
|
OSCDFT: convergence test of 1.5736285E-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 1.5736285E-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 = -283.06992080 Ry
|
|
estimated scf accuracy < 0.00163412 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.58 Bohr mag/cell
|
|
|
|
iteration # 67 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 67; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 29.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 6.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9864
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0130 0.2882 0.2882 0.4979 0.8991
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7141 0.7001 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7001 -0.7141 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2882 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2882 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4979 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0130
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5087
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3065 0.3065 0.4436 0.4521
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7330 0.6802 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.6802 -0.7330 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4521 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3065 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3065 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -8.5535668E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1804260E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1829920E-01
|
|
OSCDFT: convergence test of 8.5535668E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 8.5535668E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 30.4 secs
|
|
|
|
total energy = -283.06750238 Ry
|
|
estimated scf accuracy < 0.00414891 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.60 Bohr mag/cell
|
|
|
|
iteration # 68 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 68; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 30.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 9.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9827
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0137 0.2868 0.2868 0.4971 0.8984
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6717 -0.7408 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7408 0.6717 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8984 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2868 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2868 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4971 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0137
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5146
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3094 0.3094 0.4437 0.4521
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6426 0.7662 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7662 -0.6426 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4521 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3094 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3094 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4437 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.5893309E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1829920E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1877600E-01
|
|
OSCDFT: convergence test of 1.5893309E-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 1.5893309E-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 = -283.07723963 Ry
|
|
estimated scf accuracy < 0.00100152 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.53 Bohr mag/cell
|
|
|
|
iteration # 69 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 69; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 31.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9808
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0117 0.2867 0.2867 0.4971 0.8986
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6462 0.7632 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7632 -0.6462 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2867 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2867 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4971 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0117
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5155
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3099 0.3099 0.4437 0.4520
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6364 0.7713 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7713 -0.6364 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4520 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3099 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3099 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4437 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.3649708E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1877600E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1918549E-01
|
|
OSCDFT: convergence test of 1.3649708E-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 1.3649708E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 31.4 secs
|
|
|
|
total energy = -283.07639707 Ry
|
|
estimated scf accuracy < 0.00125431 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.52 Bohr mag/cell
|
|
|
|
iteration # 70 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 70; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 31.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-07, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9811
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0123 0.2865 0.2865 0.4969 0.8988
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7200 0.6939 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6939 -0.7200 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8988 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2865 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2865 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4969 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0123
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5146
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3095 0.3095 0.4437 0.4519
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6056 0.7958 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7958 -0.6056 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4519 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3095 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3095 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4437 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.1879772E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1918549E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1954189E-01
|
|
OSCDFT: convergence test of 1.1879772E-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 1.1879772E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
negative rho (up, down): 1.662E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 31.8 secs
|
|
|
|
total energy = -283.07584093 Ry
|
|
estimated scf accuracy < 0.00020983 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.56 Bohr mag/cell
|
|
|
|
iteration # 71 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 71; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 31.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.23E-07, avg # of iterations = 7.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9763
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0114 0.2850 0.2850 0.4964 0.8985
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6017 -0.7987 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7987 0.6017 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 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 0.2850 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2850 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4964 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0114
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5189
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3119 0.3119 0.4437 0.4515
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6780 0.7350 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7350 -0.6780 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4515 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3119 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3119 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4437 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.4778328E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1954189E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.1998524E-01
|
|
OSCDFT: convergence test of 1.4778328E-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 1.4778328E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 32.3 secs
|
|
|
|
total energy = -283.07742857 Ry
|
|
estimated scf accuracy < 0.00455245 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.51 Bohr mag/cell
|
|
|
|
iteration # 72 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 72; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 32.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.23E-07, avg # of iterations = 4.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9765
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0112 0.2850 0.2850 0.4964 0.8988
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6289 0.7774 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7774 -0.6289 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8988 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2850 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2850 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4964 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0112
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5179
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3114 0.3114 0.4437 0.4515
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.5975 0.8019 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.8019 -0.5975 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4515 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3114 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3114 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4437 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.1891792E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.1998524E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2034199E-01
|
|
OSCDFT: convergence test of 1.1891792E-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 1.1891792E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 32.6 secs
|
|
|
|
total energy = -283.07338077 Ry
|
|
estimated scf accuracy < 0.00236829 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.50 Bohr mag/cell
|
|
|
|
iteration # 73 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 73; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 32.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.23E-07, avg # of iterations = 7.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9785
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0124 0.2849 0.2849 0.4967 0.8996
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6965 0.7176 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7176 -0.6965 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8996 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2849 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2849 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4967 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0124
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5147
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3104 0.3104 0.4431 0.4508
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7053 0.7089 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7089 -0.7053 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4508 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3104 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3104 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4431 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.1377056E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2034199E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2046612E-01
|
|
OSCDFT: convergence test of 4.1377056E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 4.1377056E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 33.2 secs
|
|
|
|
total energy = -283.07697800 Ry
|
|
estimated scf accuracy < 0.00110278 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.57 Bohr mag/cell
|
|
|
|
iteration # 74 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 74; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 33.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.23E-07, avg # of iterations = 6.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9786
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0128 0.2848 0.2848 0.4967 0.8995
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6203 0.7844 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7844 -0.6203 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8995 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2848 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2848 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4967 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0128
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5171
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3117 0.3117 0.4431 0.4507
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6822 0.7312 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7312 -0.6822 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4507 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3117 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3117 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4431 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.6290121E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2046612E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2060499E-01
|
|
OSCDFT: convergence test of 4.6290121E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 4.6290121E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 33.7 secs
|
|
|
|
total energy = -283.07731796 Ry
|
|
estimated scf accuracy < 0.00004551 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.55 Bohr mag/cell
|
|
|
|
iteration # 75 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 75; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 33.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.00E-08, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9777
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0125 0.2844 0.2844 0.4967 0.8997
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6617 0.7498 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7498 -0.6617 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8997 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2844 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2844 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4967 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0125
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5168
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3116 0.3116 0.4430 0.4506
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6690 0.7433 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7433 -0.6690 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4506 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3116 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3116 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4430 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.9419361E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2060499E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2069325E-01
|
|
OSCDFT: convergence test of 2.9419361E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.9419361E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 34.1 secs
|
|
|
|
total energy = -283.07759432 Ry
|
|
estimated scf accuracy < 0.00013649 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.56 Bohr mag/cell
|
|
|
|
iteration # 76 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 76; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 34.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.00E-08, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9767
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0125 0.2838 0.2838 0.4967 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5981 0.8014 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8014 -0.5981 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2838 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2838 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4967 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0125
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5181
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3125 0.3125 0.4429 0.4502
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6741 0.7386 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7386 -0.6741 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4502 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3125 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3125 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4429 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.2990106E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2069325E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2073222E-01
|
|
OSCDFT: convergence test of 1.2990106E-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 1.2990106E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 34.4 secs
|
|
|
|
total energy = -283.07774951 Ry
|
|
estimated scf accuracy < 0.00004748 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.55 Bohr mag/cell
|
|
|
|
iteration # 77 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 77; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 34.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.00E-08, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9758
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0123 0.2834 0.2834 0.4967 0.9000
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6849 0.7286 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7286 -0.6849 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2834 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2834 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4967 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0123
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5191
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3132 0.3132 0.4427 0.4500
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6448 0.7643 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7643 -0.6448 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4500 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3132 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3132 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4427 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.3403190E-05
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2073222E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2073924E-01
|
|
OSCDFT: convergence test of 2.3403190E-05 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.3403190E-05 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 34.8 secs
|
|
|
|
total energy = -283.07782591 Ry
|
|
estimated scf accuracy < 0.00006019 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.54 Bohr mag/cell
|
|
|
|
iteration # 78 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 78; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 34.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.00E-08, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9756
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0123 0.2834 0.2834 0.4967 0.9000
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5861 -0.8102 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8102 0.5861 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2834 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2834 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4967 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0123
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5191
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3132 0.3132 0.4427 0.4500
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6434 0.7656 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7656 -0.6434 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4500 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3132 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3132 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4427 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.4060082E-06
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2073924E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2073966E-01
|
|
OSCDFT: convergence test of 1.4060082E-06 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 1.4060082E-06 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 35.1 secs
|
|
|
|
total energy = -283.07783374 Ry
|
|
estimated scf accuracy < 0.00006311 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.54 Bohr mag/cell
|
|
|
|
iteration # 79 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 79; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 35.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.00E-08, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9754
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0123 0.2833 0.2833 0.4966 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6105 0.7920 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7920 -0.6105 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2833 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2833 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4966 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0123
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5190
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3131 0.3131 0.4427 0.4500
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6717 0.7408 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7408 -0.6717 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4500 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3131 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3131 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4427 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.3696053E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2073966E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2078075E-01
|
|
OSCDFT: convergence test of 1.3696053E-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 1.3696053E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 35.4 secs
|
|
|
|
total energy = -283.07779410 Ry
|
|
estimated scf accuracy < 0.00006061 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.54 Bohr mag/cell
|
|
|
|
iteration # 80 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 80; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 35.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.00E-08, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9754
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0123 0.2833 0.2833 0.4966 0.8998
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5522 0.8337 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8337 -0.5522 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8998 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2833 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2833 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4966 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0123
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5188
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3130 0.3130 0.4427 0.4500
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6566 0.7543 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7543 -0.6566 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4500 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3130 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3130 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4427 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.9340980E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2078075E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2083877E-01
|
|
OSCDFT: convergence test of 1.9340980E-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 1.9340980E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 35.6 secs
|
|
|
|
total energy = -283.07778629 Ry
|
|
estimated scf accuracy < 0.00006315 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.54 Bohr mag/cell
|
|
|
|
iteration # 81 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 81; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 35.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.00E-08, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9753
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0122 0.2833 0.2833 0.4966 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6368 0.7710 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7710 -0.6368 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2833 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2833 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4966 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0122
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5189
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3131 0.3131 0.4427 0.4501
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6915 0.7224 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7224 -0.6915 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4501 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3131 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3131 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4427 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.2958572E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2083877E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2087765E-01
|
|
OSCDFT: convergence test of 1.2958572E-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 1.2958572E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 35.9 secs
|
|
|
|
total energy = -283.07778019 Ry
|
|
estimated scf accuracy < 0.00006511 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.54 Bohr mag/cell
|
|
|
|
iteration # 82 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 82; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 35.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.00E-08, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9754
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0121 0.2835 0.2835 0.4966 0.8996
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6369 0.7709 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7709 -0.6369 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8996 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2835 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2835 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4966 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0121
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5180
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3121 0.3121 0.4429 0.4510
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6961 0.7179 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7179 -0.6961 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4510 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3121 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3121 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4429 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.6791437E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2087765E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2098802E-01
|
|
OSCDFT: convergence test of 3.6791437E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.6791437E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 36.3 secs
|
|
|
|
total energy = -283.07773231 Ry
|
|
estimated scf accuracy < 0.00002725 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.54 Bohr mag/cell
|
|
|
|
iteration # 83 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 83; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 36.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.19E-08, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9765
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0120 0.2841 0.2841 0.4967 0.8997
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6448 0.7643 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7643 -0.6448 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8997 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2841 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2841 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4967 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0120
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5186
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3119 0.3119 0.4436 0.4511
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6236 0.7817 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7817 -0.6236 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4511 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3119 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3119 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.9809780E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2098802E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2107745E-01
|
|
OSCDFT: convergence test of 2.9809780E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.9809780E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 36.6 secs
|
|
|
|
total energy = -283.07776624 Ry
|
|
estimated scf accuracy < 0.00001140 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.54 Bohr mag/cell
|
|
|
|
iteration # 84 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 84; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 36.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.75E-08, avg # of iterations = 3.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9765
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0119 0.2841 0.2841 0.4968 0.8997
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6115 0.7912 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7912 -0.6115 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8997 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2841 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2841 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4968 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0119
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5188
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3120 0.3120 0.4436 0.4512
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6384 0.7697 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7697 -0.6384 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4512 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3120 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3120 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.8259753E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2107745E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2116223E-01
|
|
OSCDFT: convergence test of 2.8259753E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.8259753E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 36.9 secs
|
|
|
|
total energy = -283.07778227 Ry
|
|
estimated scf accuracy < 0.00000407 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.53 Bohr mag/cell
|
|
|
|
iteration # 85 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 85; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 36.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.27E-09, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9762
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0118 0.2840 0.2840 0.4968 0.8997
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6047 0.7965 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7965 -0.6047 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8997 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2840 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2840 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4968 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0118
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5189
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3119 0.3119 0.4436 0.4514
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6449 0.7642 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7642 -0.6449 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4514 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3119 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3119 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.8401318E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2116223E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2124744E-01
|
|
OSCDFT: convergence test of 2.8401318E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.8401318E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 37.3 secs
|
|
|
|
total energy = -283.07779562 Ry
|
|
estimated scf accuracy < 0.00000273 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.53 Bohr mag/cell
|
|
|
|
iteration # 86 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 86; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 37.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.21E-09, avg # of iterations = 6.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9756
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0118 0.2836 0.2836 0.4968 0.8999
|
|
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: 0.8999 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2836 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2836 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4968 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0118
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5192
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3121 0.3121 0.4436 0.4513
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6389 0.7693 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7693 -0.6389 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4513 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3121 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3121 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.4192339E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2124744E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2129001E-01
|
|
OSCDFT: convergence test of 1.4192339E-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 1.4192339E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 37.8 secs
|
|
|
|
total energy = -283.07784365 Ry
|
|
estimated scf accuracy < 0.00000218 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.53 Bohr mag/cell
|
|
|
|
iteration # 87 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 87; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 37.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.36E-09, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9756
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0117 0.2836 0.2836 0.4968 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6529 -0.7574 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7574 0.6529 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8999 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2836 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2836 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4968 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0117
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5193
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3121 0.3121 0.4437 0.4513
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6838 0.7297 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7297 -0.6838 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4513 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3121 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3121 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4437 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.3983911E-05
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2129001E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2131821E-01
|
|
OSCDFT: convergence test of 9.3983911E-05 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 9.3983911E-05 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 38.1 secs
|
|
|
|
total energy = -283.07786339 Ry
|
|
estimated scf accuracy < 0.00000175 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.53 Bohr mag/cell
|
|
|
|
iteration # 88 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 88; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 38.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.70E-09, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9751
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0118 0.2833 0.2833 0.4968 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6747 0.7381 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7381 -0.6747 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2833 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2833 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4968 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0118
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5196
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3123 0.3123 0.4437 0.4513
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6211 0.7838 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7838 -0.6211 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4513 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3123 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3123 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4437 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -5.5178360E-05
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2131821E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2133476E-01
|
|
OSCDFT: convergence test of 5.5178360E-05 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 5.5178360E-05 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
Magnetic moment per site (integrated on atomic sphere of radius R)
|
|
atom 1 (R=0.211) charge= 1.1290 magn= 0.0074
|
|
atom 2 (R=0.211) charge= 1.2022 magn= 0.3528
|
|
atom 3 (R=0.211) charge= 1.2234 magn= 0.4398
|
|
atom 4 (R=0.211) charge= 1.2237 magn= 0.4407
|
|
atom 5 (R=0.211) charge= 5.4482 magn= -0.0575
|
|
atom 6 (R=0.211) charge= 5.4352 magn= -0.1911
|
|
atom 7 (R=0.211) charge= 5.4628 magn= -0.0661
|
|
atom 8 (R=0.211) charge= 5.4643 magn= -0.0200
|
|
atom 9 (R=0.211) charge= 5.4629 magn= -0.0662
|
|
atom 10 (R=0.211) charge= 5.4644 magn= -0.0202
|
|
atom 11 (R=0.211) charge= 5.4354 magn= -0.1908
|
|
atom 12 (R=0.211) charge= 5.4482 magn= -0.0579
|
|
|
|
total cpu time spent up to now is 38.5 secs
|
|
|
|
End of self-consistent calculation
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.9751
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0118 0.2833 0.2833 0.4968 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6790 0.7342 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7342 -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: 0.8999 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2833 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2833 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4968 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0118
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5196
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3123 0.3123 0.4437 0.4513
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6338 0.7735 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7735 -0.6338 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4513 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3123 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3123 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4437 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-14.2802 -12.2854 -11.6772 -11.6632 -11.0726 -10.7146 -10.6914 -10.3752
|
|
-1.5522 1.2384 1.2398 1.4390 1.5192 1.5655 1.5667 1.7078
|
|
3.0745 3.0754 3.3013 3.3284 3.3294 4.0121 4.0124 4.0250
|
|
4.1237 4.5919 4.5920 4.7367 4.9876 4.9881 5.3849 5.3852
|
|
5.7321 5.7794 7.4260 7.6152 8.1964 8.4905 8.4935 9.1628
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-12.3856 -11.8902 -11.8015 -11.2074 -10.9937 -10.7565 -10.7131 -10.5643
|
|
1.2949 1.2961 1.4278 1.5309 1.5389 1.5402 1.6060 1.7421
|
|
3.0934 3.0942 3.2836 3.3051 3.3058 3.8651 3.8792 3.9834
|
|
3.9836 4.5353 4.5706 4.5707 4.8999 4.9000 5.2661 5.2664
|
|
8.2423 8.6305 8.6335 9.5031 9.5034 9.5038 9.5933 10.3881
|
|
|
|
the Fermi energy is 5.7558 ev
|
|
|
|
! total energy = -283.07788358 Ry
|
|
estimated scf accuracy < 0.00000096 Ry
|
|
smearing contrib. (-TS) = -0.00547759 Ry
|
|
internal energy E=F+TS = -283.07240599 Ry
|
|
OSCDFT energy = 0.55920129 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.52 Bohr mag/cell
|
|
|
|
convergence has been achieved in 88 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 0.02629137
|
|
atom 4 type 1 force = 0.00000000 0.00000000 -0.02629137
|
|
atom 5 type 3 force = 0.00000000 0.00000000 -0.18408206
|
|
atom 6 type 3 force = 0.00000000 0.00000000 -0.16282910
|
|
atom 7 type 3 force = 0.00000000 0.00000000 -0.17114706
|
|
atom 8 type 3 force = 0.00000000 0.00000000 -0.15938227
|
|
atom 9 type 3 force = 0.00000000 0.00000000 0.17114706
|
|
atom 10 type 3 force = 0.00000000 0.00000000 0.15938227
|
|
atom 11 type 3 force = 0.00000000 0.00000000 0.16282910
|
|
atom 12 type 3 force = 0.00000000 0.00000000 0.18408206
|
|
|
|
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 0.00000000
|
|
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 7 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 8 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 10 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 11 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 12 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.481217 Total SCF correction = 0.000343
|
|
|
|
Damped Dynamics Calculation
|
|
|
|
Entering Dynamics: iteration = 1
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
Ti 0.0000000000 0.0000000000 0.0000000000
|
|
Ti1 1.8900000000 1.8900000000 4.7550000000
|
|
Ti 0.0000000000 1.8900000000 2.3836058232
|
|
Ti 1.8900000000 0.0000000000 7.1263941768
|
|
O 0.0000000000 0.0000000000 1.9353293734
|
|
O 1.8900000000 1.8900000000 6.6952650932
|
|
O 0.0000000000 1.8900000000 4.3158333565
|
|
O 1.8900000000 0.0000000000 9.0735655730
|
|
O 1.8900000000 0.0000000000 5.1941666435
|
|
O 0.0000000000 1.8900000000 0.4364344270
|
|
O 1.8900000000 1.8900000000 2.8147349068
|
|
O 0.0000000000 0.0000000000 7.5746706266
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./anatase.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Generating pointlists ...
|
|
|
|
total cpu time spent up to now is 38.9 secs
|
|
|
|
per-process dynamical memory: 112.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 1; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 38.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 10.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0170
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0126 0.3005 0.3005 0.5049 0.8985
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6177 0.7864 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7864 -0.6177 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3005 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3005 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5049 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0126
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5729
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3295 0.3295 0.4490 0.4649
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6771 0.7359 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7359 -0.6771 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4649 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3295 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3295 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4490 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.4812471E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2133476E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2177914E-01
|
|
OSCDFT: convergence test of 1.4812471E-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 1.4812471E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 39.6 secs
|
|
|
|
total energy = -283.16340640 Ry
|
|
estimated scf accuracy < 0.01632669 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.50 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 2; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 39.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.51E-05, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0141
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0135 0.3000 0.3000 0.5036 0.8970
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5984 0.8012 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8012 -0.5984 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8970 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3000 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5036 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0135
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5628
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3254 0.3254 0.4479 0.4642
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6020 -0.7985 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7985 0.6020 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4642 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3254 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3254 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4479 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.0360077E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2177914E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2268994E-01
|
|
OSCDFT: convergence test of 3.0360077E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.0360077E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 39.9 secs
|
|
|
|
total energy = -283.16172745 Ry
|
|
estimated scf accuracy < 0.00707314 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.50 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 3; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 39.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.09E-05, avg # of iterations = 6.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0045
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0121 0.2981 0.2981 0.5003 0.8958
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6265 0.7794 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7794 -0.6265 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8958 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2981 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2981 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5003 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0121
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5530
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3222 0.3222 0.4454 0.4632
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6894 0.7244 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7244 -0.6894 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4632 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3222 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3222 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4454 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.1507835E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2268994E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2393517E-01
|
|
OSCDFT: convergence test of 4.1507835E-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 4.1507835E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 40.2 secs
|
|
|
|
total energy = -283.15939062 Ry
|
|
estimated scf accuracy < 0.23706858 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.50 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 4; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 40.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.09E-05, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0100
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0213 0.2971 0.2971 0.4992 0.8954
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5879 -0.8090 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8090 0.5879 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8954 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2971 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2971 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4992 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0213
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5486
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3206 0.3206 0.4445 0.4628
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6231 -0.7822 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7822 0.6231 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4628 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3206 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3206 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4445 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.6341483E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2393517E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2532542E-01
|
|
OSCDFT: convergence test of 4.6341483E-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 4.6341483E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 40.5 secs
|
|
|
|
total energy = -283.16228510 Ry
|
|
estimated scf accuracy < 0.00112286 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.48 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 5; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 40.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.73E-06, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0024
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0139 0.2967 0.2967 0.4992 0.8959
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6293 0.7772 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7772 -0.6293 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8959 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2967 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2967 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4992 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0139
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5505
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3214 0.3214 0.4445 0.4632
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6458 0.7635 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7635 -0.6458 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4632 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3214 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3214 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4445 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.0963325E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2532542E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2655432E-01
|
|
OSCDFT: convergence test of 4.0963325E-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 4.0963325E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 40.8 secs
|
|
|
|
total energy = -283.16243685 Ry
|
|
estimated scf accuracy < 0.00086430 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.47 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 6; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 40.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.33E-06, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0022
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0138 0.2966 0.2966 0.4991 0.8961
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6450 0.7642 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7642 -0.6450 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8961 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2966 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2966 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4991 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0138
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5506
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3212 0.3212 0.4444 0.4638
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6564 0.7544 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7544 -0.6564 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4638 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3212 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3212 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4444 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.8609336E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2655432E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2771260E-01
|
|
OSCDFT: convergence test of 3.8609336E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.8609336E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 41.1 secs
|
|
|
|
total energy = -283.16258328 Ry
|
|
estimated scf accuracy < 0.00022106 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.47 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 7; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 41.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.40E-07, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0019
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0137 0.2964 0.2964 0.4989 0.8964
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7080 0.7062 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7062 -0.7080 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8964 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2964 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2964 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0137
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5505
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3210 0.3210 0.4443 0.4642
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6408 -0.7677 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7677 0.6408 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4642 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3210 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3210 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4443 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.5858992E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2771260E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2878837E-01
|
|
OSCDFT: convergence test of 3.5858992E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.5858992E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 41.4 secs
|
|
|
|
total energy = -283.16268106 Ry
|
|
estimated scf accuracy < 0.00015465 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.46 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 8; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 41.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.38E-07, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0021
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0137 0.2964 0.2964 0.4989 0.8967
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5892 -0.8080 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8080 0.5892 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8967 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2964 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2964 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0137
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5513
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3210 0.3210 0.4442 0.4652
|
|
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: 0.4652 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3210 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3210 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4442 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.2856339E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2878837E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.2977406E-01
|
|
OSCDFT: convergence test of 3.2856339E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.2856339E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 41.7 secs
|
|
|
|
total energy = -283.16277407 Ry
|
|
estimated scf accuracy < 0.00002086 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.46 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 9; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 41.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.21E-08, avg # of iterations = 7.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0014
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0136 0.2960 0.2960 0.4990 0.8969
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6759 0.7370 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7370 -0.6759 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8969 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2960 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2960 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4990 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0136
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5511
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3208 0.3208 0.4442 0.4653
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6647 0.7471 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7471 -0.6647 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4653 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3208 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3208 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4442 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.1391039E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.2977406E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3071579E-01
|
|
OSCDFT: convergence test of 3.1391039E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.1391039E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 42.1 secs
|
|
|
|
total energy = -283.16282038 Ry
|
|
estimated scf accuracy < 0.00001774 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.45 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 10; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 42.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.73E-08, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0017
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0136 0.2960 0.2960 0.4989 0.8971
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7020 0.7122 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7122 -0.7020 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8971 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2960 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2960 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0136
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5510
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3207 0.3207 0.4442 0.4654
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6535 0.7569 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7569 -0.6535 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4654 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3207 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3207 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4442 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.9079382E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3071579E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3158817E-01
|
|
OSCDFT: convergence test of 2.9079382E-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 2.9079382E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 42.4 secs
|
|
|
|
total energy = -283.16288406 Ry
|
|
estimated scf accuracy < 0.00000777 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.45 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 11; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 42.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.19E-08, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0016
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0137 0.2959 0.2959 0.4989 0.8973
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7154 0.6987 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6987 -0.7154 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8973 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2959 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2959 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0137
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5509
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3205 0.3205 0.4442 0.4657
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6233 -0.7820 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7820 0.6233 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4657 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3205 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3205 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4442 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.7130738E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3158817E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3240209E-01
|
|
OSCDFT: convergence test of 2.7130738E-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 2.7130738E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 42.7 secs
|
|
|
|
total energy = -283.16293793 Ry
|
|
estimated scf accuracy < 0.00000295 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.44 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 12; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 42.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.53E-09, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0018
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0136 0.2959 0.2959 0.4989 0.8975
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6067 0.7949 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7949 -0.6067 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2959 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2959 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0136
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5509
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3204 0.3204 0.4442 0.4659
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5920 -0.8059 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8059 0.5920 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4659 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3204 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3204 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4442 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.5161324E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3240209E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3315693E-01
|
|
OSCDFT: convergence test of 2.5161324E-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 2.5161324E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 43.1 secs
|
|
|
|
total energy = -283.16299092 Ry
|
|
estimated scf accuracy < 0.00000282 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.44 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 13; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 43.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.34E-09, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0019
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0136 0.2959 0.2959 0.4989 0.8977
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7316 0.6818 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6818 -0.7316 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8977 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2959 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2959 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0136
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5507
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3203 0.3203 0.4442 0.4659
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6565 -0.7543 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7543 0.6565 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4659 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3203 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3203 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4442 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.3275458E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3315693E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3385520E-01
|
|
OSCDFT: convergence test of 2.3275458E-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 2.3275458E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 43.4 secs
|
|
|
|
total energy = -283.16304148 Ry
|
|
estimated scf accuracy < 0.00000394 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.44 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 14; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 43.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.34E-09, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0021
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0136 0.2958 0.2958 0.4989 0.8979
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6829 0.7305 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7305 -0.6829 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.2958 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2958 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0136
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5506
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3202 0.3202 0.4442 0.4660
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6775 0.7355 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7355 -0.6775 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4660 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3202 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3202 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4442 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.1425983E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3385520E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3449798E-01
|
|
OSCDFT: convergence test of 2.1425983E-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 2.1425983E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 43.7 secs
|
|
|
|
total energy = -283.16309093 Ry
|
|
estimated scf accuracy < 0.00000220 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.44 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 15; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 43.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.39E-09, avg # of iterations = 6.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0020
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0136 0.2957 0.2957 0.4989 0.8980
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6972 0.7169 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7169 -0.6972 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8980 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2957 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2957 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0136
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5503
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3201 0.3201 0.4442 0.4660
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6590 0.7521 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7521 -0.6590 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4660 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3201 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3201 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4442 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.9774263E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3449798E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3509120E-01
|
|
OSCDFT: convergence test of 1.9774263E-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 1.9774263E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 44.1 secs
|
|
|
|
total energy = -283.16313531 Ry
|
|
estimated scf accuracy < 0.00000095 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.43 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 16; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 44.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.45E-09, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0022
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0136 0.2957 0.2957 0.4989 0.8982
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6856 -0.7280 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7280 0.6856 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8982 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2957 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2957 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0136
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5502
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3200 0.3200 0.4442 0.4661
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6149 -0.7886 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7886 0.6149 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4661 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3200 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3200 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4442 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.7999786E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3509120E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3563120E-01
|
|
OSCDFT: convergence test of 1.7999786E-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 1.7999786E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 44.5 secs
|
|
|
|
total energy = -283.16318288 Ry
|
|
estimated scf accuracy < 0.00000033 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.43 Bohr mag/cell
|
|
|
|
iteration # 17 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 17; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 44.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.10E-10, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0024
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0136 0.2957 0.2957 0.4989 0.8984
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6338 -0.7735 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7735 0.6338 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8984 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2957 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2957 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0136
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5501
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3199 0.3199 0.4442 0.4661
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6228 -0.7824 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7824 0.6228 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4661 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3199 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3199 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4442 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.6331692E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3563120E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3612115E-01
|
|
OSCDFT: convergence test of 1.6331692E-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 1.6331692E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 44.9 secs
|
|
|
|
total energy = -283.16322732 Ry
|
|
estimated scf accuracy < 0.00000032 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.43 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 18; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 44.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.96E-10, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0025
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0136 0.2957 0.2957 0.4989 0.8985
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6773 0.7357 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7357 -0.6773 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8985 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2957 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2957 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0136
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5499
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3199 0.3199 0.4441 0.4661
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6887 0.7251 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7251 -0.6887 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4661 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3199 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3199 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4441 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.4864975E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3612115E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3656710E-01
|
|
OSCDFT: convergence test of 1.4864975E-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 1.4864975E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 45.3 secs
|
|
|
|
total energy = -283.16326650 Ry
|
|
estimated scf accuracy < 0.00000022 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.43 Bohr mag/cell
|
|
|
|
iteration # 19 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 19; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 45.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.45E-10, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0026
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0137 0.2957 0.2957 0.4989 0.8986
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6875 -0.7262 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7262 0.6875 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 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 0.2957 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2957 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0137
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5498
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3198 0.3198 0.4441 0.4660
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5891 -0.8080 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8080 0.5891 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4660 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3198 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3198 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4441 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.3515156E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3656710E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3697255E-01
|
|
OSCDFT: convergence test of 1.3515156E-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 1.3515156E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 45.6 secs
|
|
|
|
total energy = -283.16330242 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.43 Bohr mag/cell
|
|
|
|
iteration # 20 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 20; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 45.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.29E-11, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0028
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0137 0.2957 0.2957 0.4989 0.8988
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6506 0.7594 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7594 -0.6506 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8988 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2957 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2957 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0137
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5497
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3198 0.3198 0.4441 0.4660
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5976 -0.8018 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8018 0.5976 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4660 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3198 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3198 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4441 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.2303161E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3697255E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3734165E-01
|
|
OSCDFT: convergence test of 1.2303161E-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 1.2303161E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 46.1 secs
|
|
|
|
total energy = -283.16333471 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.43 Bohr mag/cell
|
|
|
|
iteration # 21 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 21; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 46.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.29E-11, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0029
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0137 0.2957 0.2957 0.4989 0.8989
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6245 0.7810 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7810 -0.6245 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8989 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2957 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2957 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0137
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5496
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3198 0.3198 0.4441 0.4660
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6356 -0.7721 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7721 0.6356 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4660 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3198 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3198 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4441 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.1258735E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3734165E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3767941E-01
|
|
OSCDFT: convergence test of 1.1258735E-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 1.1258735E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 46.5 secs
|
|
|
|
total energy = -283.16336248 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.43 Bohr mag/cell
|
|
|
|
iteration # 22 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 22; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 46.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.29E-11, avg # of iterations = 2.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0030
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0137 0.2957 0.2957 0.4989 0.8990
|
|
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: 0.8990 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2957 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2957 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0137
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5497
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3198 0.3198 0.4441 0.4660
|
|
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: 0.4660 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3198 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3198 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4441 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.0306915E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3767941E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3798862E-01
|
|
OSCDFT: convergence test of 1.0306915E-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 1.0306915E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 46.8 secs
|
|
|
|
total energy = -283.16338778 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.43 Bohr mag/cell
|
|
|
|
iteration # 23 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 23; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 46.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.29E-11, avg # of iterations = 6.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0031
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0137 0.2957 0.2957 0.4989 0.8991
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6142 0.7891 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7891 -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: 0.8991 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2957 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2957 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0137
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5493
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3197 0.3197 0.4441 0.4659
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6150 -0.7885 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7885 0.6150 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4659 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3197 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3197 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4441 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.3264429E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3798862E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3826841E-01
|
|
OSCDFT: convergence test of 9.3264429E-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 9.3264429E-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= 1.1452 magn= -0.0016
|
|
atom 2 (R=0.211) charge= 1.2181 magn= 0.3493
|
|
atom 3 (R=0.211) charge= 1.2399 magn= 0.4274
|
|
atom 4 (R=0.211) charge= 1.2400 magn= 0.4276
|
|
atom 5 (R=0.211) charge= 5.4543 magn= -0.0501
|
|
atom 6 (R=0.211) charge= 5.4427 magn= -0.1766
|
|
atom 7 (R=0.211) charge= 5.4676 magn= -0.0704
|
|
atom 8 (R=0.211) charge= 5.4672 magn= -0.0153
|
|
atom 9 (R=0.211) charge= 5.4676 magn= -0.0704
|
|
atom 10 (R=0.211) charge= 5.4672 magn= -0.0153
|
|
atom 11 (R=0.211) charge= 5.4427 magn= -0.1765
|
|
atom 12 (R=0.211) charge= 5.4543 magn= -0.0502
|
|
|
|
total cpu time spent up to now is 47.3 secs
|
|
|
|
End of self-consistent calculation
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0031
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0137 0.2957 0.2957 0.4989 0.8991
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6293 0.7772 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7772 -0.6293 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8991 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2957 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2957 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0137
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.5493
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3197 0.3197 0.4441 0.4659
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6867 0.7269 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7269 -0.6867 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4659 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3197 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3197 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4441 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-14.4191 -12.3254 -11.7394 -11.7204 -11.1215 -10.7088 -10.6828 -10.3671
|
|
-1.7020 1.1105 1.1106 1.3775 1.3776 1.4055 1.4344 1.6982
|
|
3.0370 3.0371 3.1913 3.2222 3.2223 3.9501 4.0638 4.1030
|
|
4.1030 4.6568 4.6568 4.6893 4.9920 4.9921 5.4064 5.4064
|
|
5.8709 5.9213 7.6263 7.6819 8.3783 8.7777 8.7778 9.4565
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-12.4263 -11.9355 -11.8450 -11.2489 -10.9555 -10.7457 -10.6933 -10.5460
|
|
1.1619 1.1621 1.3567 1.3568 1.4001 1.4811 1.5531 1.6447
|
|
3.0628 3.0629 3.1618 3.1954 3.1954 3.8098 3.8403 4.0798
|
|
4.0798 4.4976 4.6352 4.6353 4.9090 4.9090 5.3001 5.3001
|
|
8.3703 8.8786 8.8786 9.5757 9.7015 9.7207 9.7208 10.6068
|
|
|
|
the Fermi energy is 5.8961 ev
|
|
|
|
! total energy = -283.16341413 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
smearing contrib. (-TS) = -0.00545092 Ry
|
|
internal energy E=F+TS = -283.15796321 Ry
|
|
OSCDFT energy = 0.57444157 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.43 Bohr mag/cell
|
|
|
|
convergence has been achieved in 23 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 0.01141445
|
|
atom 4 type 1 force = 0.00000000 0.00000000 -0.01141445
|
|
atom 5 type 3 force = 0.00000000 0.00000000 -0.12473557
|
|
atom 6 type 3 force = 0.00000000 0.00000000 -0.11788024
|
|
atom 7 type 3 force = 0.00000000 0.00000000 -0.11031914
|
|
atom 8 type 3 force = 0.00000000 0.00000000 -0.10949691
|
|
atom 9 type 3 force = 0.00000000 0.00000000 0.11031914
|
|
atom 10 type 3 force = 0.00000000 0.00000000 0.10949691
|
|
atom 11 type 3 force = 0.00000000 0.00000000 0.11788024
|
|
atom 12 type 3 force = 0.00000000 0.00000000 0.12473557
|
|
|
|
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 0.00000000
|
|
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 7 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 8 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 10 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 11 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 12 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.327856 Total SCF correction = 0.000282
|
|
|
|
Entering Dynamics: iteration = 2
|
|
|
|
<vel(dt)|acc(dt)> = 0.99385512
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
Ti 0.0000000000 0.0000000000 -0.0000000000
|
|
Ti1 1.8900000000 1.8900000000 4.7550000000
|
|
Ti 0.0000000000 1.8900000000 2.3857880369
|
|
Ti 1.8900000000 0.0000000000 7.1242119631
|
|
O 0.0000000000 0.0000000000 1.8534565736
|
|
O 1.8900000000 1.8900000000 6.6116321320
|
|
O 0.0000000000 1.8900000000 4.2481114446
|
|
O 1.8900000000 0.0000000000 9.0004521844
|
|
O 1.8900000000 0.0000000000 5.2618885554
|
|
O 0.0000000000 1.8900000000 0.5095478156
|
|
O 1.8900000000 1.8900000000 2.8983678680
|
|
O 0.0000000000 0.0000000000 7.6565434264
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./anatase.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Generating pointlists ...
|
|
new r_m : 0.2023 (alat units) 1.4448 (a.u.) for type 1
|
|
new r_m : 0.2026 (alat units) 1.4473 (a.u.) for type 2
|
|
new r_m : 0.2023 (alat units) 1.4448 (a.u.) for type 3
|
|
|
|
total cpu time spent up to now is 47.6 secs
|
|
|
|
per-process dynamical memory: 112.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 1; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 47.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 13.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0818
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0150 0.3291 0.3291 0.5117 0.8969
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6427 -0.7661 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7661 0.6427 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8969 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3291 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3291 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5117 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0150
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6523
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3514 0.3514 0.4524 0.4970
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6388 0.7694 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7694 -0.6388 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4970 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3514 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3514 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4524 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.0628736E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3826841E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3918727E-01
|
|
OSCDFT: convergence test of 3.0628736E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.0628736E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 48.6 secs
|
|
|
|
total energy = -283.22804866 Ry
|
|
estimated scf accuracy < 0.05140493 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.39 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 2; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 48.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.91E-05, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0723
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0155 0.3274 0.3274 0.5090 0.8931
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7024 0.7118 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7118 -0.7024 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8931 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3274 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3274 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5090 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0155
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6342
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3441 0.3441 0.4504 0.4956
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7220 0.6919 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6919 -0.7220 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4956 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3441 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3441 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4504 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.9220632E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3918727E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.4126389E-01
|
|
OSCDFT: convergence test of 6.9220632E-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 6.9220632E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 48.9 secs
|
|
|
|
total energy = -283.22174480 Ry
|
|
estimated scf accuracy < 0.02067607 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.38 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 3; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 48.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.18E-05, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0499
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0135 0.3222 0.3222 0.5020 0.8900
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6626 0.7490 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7490 -0.6626 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8900 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3222 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3222 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5020 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0135
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6121
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3369 0.3369 0.4448 0.4934
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5690 -0.8223 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8223 0.5690 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4934 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3369 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3369 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4448 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.9787549E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.4126389E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.4425752E-01
|
|
OSCDFT: convergence test of 9.9787549E-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 9.9787549E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 49.2 secs
|
|
|
|
total energy = -283.21952726 Ry
|
|
estimated scf accuracy < 0.36926522 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.37 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 4; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 49.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.18E-05, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0564
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0258 0.3202 0.3202 0.5005 0.8897
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6835 0.7299 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7299 -0.6835 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8897 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3202 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3202 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5005 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0258
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6070
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3350 0.3350 0.4440 0.4930
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6260 -0.7799 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7799 0.6260 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4930 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3350 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3350 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4440 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.0322233E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.4425752E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.4735419E-01
|
|
OSCDFT: convergence test of 1.0322233E-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 1.0322233E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 49.5 secs
|
|
|
|
total energy = -283.22377853 Ry
|
|
estimated scf accuracy < 0.00452343 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.34 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 5; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 49.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.96E-06, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0479
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0156 0.3201 0.3201 0.5006 0.8916
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6412 0.7674 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7674 -0.6412 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8916 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3201 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3201 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5006 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0156
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6119
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3371 0.3371 0.4439 0.4938
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6637 0.7480 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7480 -0.6637 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4938 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3371 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3371 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -8.4151880E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.4735419E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.4987874E-01
|
|
OSCDFT: convergence test of 8.4151880E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 8.4151880E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 49.8 secs
|
|
|
|
total energy = -283.22417524 Ry
|
|
estimated scf accuracy < 0.00540361 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.33 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 6; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 49.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.96E-06, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0479
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3199 0.3199 0.5006 0.8922
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6775 0.7356 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7356 -0.6775 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8922 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3199 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3199 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5006 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6136
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3370 0.3370 0.4439 0.4956
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6546 0.7559 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7559 -0.6546 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4956 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3370 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3370 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -7.8202191E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.4987874E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.5222481E-01
|
|
OSCDFT: convergence test of 7.8202191E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 7.8202191E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 50.1 secs
|
|
|
|
total energy = -283.22448536 Ry
|
|
estimated scf accuracy < 0.00835987 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.33 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 7; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 50.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.96E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0476
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0154 0.3196 0.3196 0.5004 0.8924
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6092 0.7930 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7930 -0.6092 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8924 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3196 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3196 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5004 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0154
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6127
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3364 0.3364 0.4438 0.4961
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6165 -0.7874 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7874 0.6165 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4961 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3364 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3364 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4438 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -7.5687740E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.5222481E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.5449544E-01
|
|
OSCDFT: convergence test of 7.5687740E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 7.5687740E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 50.3 secs
|
|
|
|
total energy = -283.22471123 Ry
|
|
estimated scf accuracy < 0.00523089 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.32 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 8; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 50.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.96E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0479
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0156 0.3195 0.3195 0.5004 0.8928
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6480 0.7617 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7617 -0.6480 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8928 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3195 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3195 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5004 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0156
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6128
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3361 0.3361 0.4437 0.4968
|
|
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: 0.4968 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3361 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3361 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4437 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -7.1537136E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.5449544E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.5664156E-01
|
|
OSCDFT: convergence test of 7.1537136E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 7.1537136E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 50.6 secs
|
|
|
|
total energy = -283.22498533 Ry
|
|
estimated scf accuracy < 0.00335261 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.32 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 9; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 50.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.16E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0481
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0155 0.3194 0.3194 0.5004 0.8934
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6087 0.7934 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7934 -0.6087 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8934 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3194 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3194 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5004 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0155
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6133
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3361 0.3361 0.4437 0.4973
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6787 0.7344 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7344 -0.6787 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4973 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3361 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3361 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4437 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.6125356E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.5664156E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.5862532E-01
|
|
OSCDFT: convergence test of 6.6125356E-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 6.6125356E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 50.9 secs
|
|
|
|
total energy = -283.22515261 Ry
|
|
estimated scf accuracy < 0.00022792 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.32 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 10; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 50.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.51E-07, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0482
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3193 0.3193 0.5005 0.8938
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5781 0.8159 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8159 -0.5781 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8938 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3193 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3193 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5005 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6145
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3360 0.3360 0.4437 0.4989
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6023 -0.7983 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7983 0.6023 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4989 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3360 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3360 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4437 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.1670665E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.5862532E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.6047544E-01
|
|
OSCDFT: convergence test of 6.1670665E-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 6.1670665E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 51.1 secs
|
|
|
|
total energy = -283.22527804 Ry
|
|
estimated scf accuracy < 0.00001049 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.31 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 11; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 51.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-08, avg # of iterations = 6.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0475
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3187 0.3187 0.5005 0.8943
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6950 0.7190 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7190 -0.6950 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8943 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3187 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3187 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5005 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6144
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3358 0.3358 0.4439 0.4989
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6203 -0.7844 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7844 0.6203 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4989 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3358 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3358 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -5.7383322E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.6047544E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.6219694E-01
|
|
OSCDFT: convergence test of 5.7383322E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 5.7383322E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 51.6 secs
|
|
|
|
total energy = -283.22539036 Ry
|
|
estimated scf accuracy < 0.00004584 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 12; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 51.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-08, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0479
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3187 0.3187 0.5005 0.8947
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6098 0.7926 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7926 -0.6098 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8947 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3187 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3187 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5005 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6145
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3359 0.3359 0.4439 0.4989
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6639 0.7478 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7478 -0.6639 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4989 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3359 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3359 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -5.2938024E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.6219694E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.6378508E-01
|
|
OSCDFT: convergence test of 5.2938024E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 5.2938024E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 51.9 secs
|
|
|
|
total energy = -283.22550759 Ry
|
|
estimated scf accuracy < 0.00002969 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 13; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 51.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-08, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0483
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3187 0.3187 0.5005 0.8951
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6838 0.7297 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7297 -0.6838 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3187 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3187 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5005 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6144
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3358 0.3358 0.4439 0.4990
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6851 0.7284 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7284 -0.6851 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4990 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3358 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3358 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.9351398E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.6378508E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.6526562E-01
|
|
OSCDFT: convergence test of 4.9351398E-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 4.9351398E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 52.2 secs
|
|
|
|
total energy = -283.22560303 Ry
|
|
estimated scf accuracy < 0.00000817 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 14; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 52.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.26E-08, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0486
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3187 0.3187 0.5005 0.8954
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6547 0.7559 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7559 -0.6547 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8954 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3187 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3187 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5005 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6144
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3355 0.3355 0.4439 0.4995
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6514 0.7588 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7588 -0.6514 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4995 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3355 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3355 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.6148172E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.6526562E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.6665006E-01
|
|
OSCDFT: convergence test of 4.6148172E-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 4.6148172E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 52.5 secs
|
|
|
|
total energy = -283.22568321 Ry
|
|
estimated scf accuracy < 0.00000583 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 15; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 52.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0489
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3187 0.3187 0.5005 0.8958
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6841 0.7293 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7293 -0.6841 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8958 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3187 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3187 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5005 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6146
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3356 0.3356 0.4439 0.4995
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6563 0.7545 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7545 -0.6563 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4995 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3356 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3356 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.2438820E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.6665006E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.6792323E-01
|
|
OSCDFT: convergence test of 4.2438820E-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 4.2438820E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 52.8 secs
|
|
|
|
total energy = -283.22578017 Ry
|
|
estimated scf accuracy < 0.00000874 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 16; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 52.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 2.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0491
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3187 0.3187 0.5005 0.8960
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6267 0.7793 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7793 -0.6267 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3187 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3187 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5005 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6142
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3354 0.3354 0.4439 0.4995
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6451 0.7641 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7641 -0.6451 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4995 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3354 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3354 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.9621388E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.6792323E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.6911187E-01
|
|
OSCDFT: convergence test of 3.9621388E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.9621388E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 53.1 secs
|
|
|
|
total energy = -283.22585225 Ry
|
|
estimated scf accuracy < 0.00000592 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 17 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 17; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 53.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0493
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3186 0.3186 0.5005 0.8963
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6648 0.7470 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7470 -0.6648 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8963 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3186 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3186 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5005 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6141
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3353 0.3353 0.4439 0.4996
|
|
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: 0.4996 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3353 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3353 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.6867148E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.6911187E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.7021788E-01
|
|
OSCDFT: convergence test of 3.6867148E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.6867148E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 53.4 secs
|
|
|
|
total energy = -283.22592223 Ry
|
|
estimated scf accuracy < 0.00000656 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 18; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 53.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0495
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3186 0.3186 0.5004 0.8966
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6677 0.7444 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7444 -0.6677 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8966 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3186 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3186 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5004 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6141
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3353 0.3353 0.4439 0.4996
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6517 0.7585 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7585 -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: 0.4996 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3353 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3353 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.4138744E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.7021788E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.7124205E-01
|
|
OSCDFT: convergence test of 3.4138744E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.4138744E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 53.7 secs
|
|
|
|
total energy = -283.22599243 Ry
|
|
estimated scf accuracy < 0.00000755 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 19 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 19; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 53.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0498
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3186 0.3186 0.5004 0.8969
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7145 0.6996 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6996 -0.7145 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8969 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3186 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3186 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5004 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6142
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3353 0.3353 0.4439 0.4997
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6310 -0.7758 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7758 0.6310 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4997 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3353 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3353 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.1494265E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.7124205E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.7218687E-01
|
|
OSCDFT: convergence test of 3.1494265E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.1494265E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 53.9 secs
|
|
|
|
total energy = -283.22606158 Ry
|
|
estimated scf accuracy < 0.00000927 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 20 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 20; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 53.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0498
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3185 0.3185 0.5004 0.8971
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6292 0.7773 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7773 -0.6292 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8971 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3185 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3185 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5004 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6139
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3351 0.3351 0.4439 0.4997
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6568 0.7541 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7541 -0.6568 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4997 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3351 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3351 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.9496814E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.7218687E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.7307178E-01
|
|
OSCDFT: convergence test of 2.9496814E-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 2.9496814E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 54.2 secs
|
|
|
|
total energy = -283.22611325 Ry
|
|
estimated scf accuracy < 0.00001003 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 21 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 21; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 54.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0501
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3185 0.3185 0.5004 0.8973
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6164 0.7874 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7874 -0.6164 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8973 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3185 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3185 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5004 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6139
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3352 0.3352 0.4439 0.4997
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6277 0.7784 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7784 -0.6277 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4997 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3352 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3352 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.6931389E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.7307178E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.7387972E-01
|
|
OSCDFT: convergence test of 2.6931389E-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 2.6931389E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 54.5 secs
|
|
|
|
total energy = -283.22618044 Ry
|
|
estimated scf accuracy < 0.00000957 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 22 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 22; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 54.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0502
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3185 0.3185 0.5004 0.8975
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6118 0.7910 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7910 -0.6118 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3185 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3185 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5004 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6139
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3351 0.3351 0.4439 0.4997
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6596 0.7517 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7517 -0.6596 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4997 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3351 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3351 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.4797757E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.7387972E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.7462365E-01
|
|
OSCDFT: convergence test of 2.4797757E-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 2.4797757E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 54.7 secs
|
|
|
|
total energy = -283.22623630 Ry
|
|
estimated scf accuracy < 0.00001072 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 23 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 23; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 54.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0504
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3185 0.3185 0.5004 0.8977
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7310 0.6824 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6824 -0.7310 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8977 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3185 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3185 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5004 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6139
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3352 0.3352 0.4439 0.4997
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7116 0.7026 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7026 -0.7116 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4997 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3352 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3352 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.2659815E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.7462365E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.7530345E-01
|
|
OSCDFT: convergence test of 2.2659815E-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 2.2659815E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 55.0 secs
|
|
|
|
total energy = -283.22629170 Ry
|
|
estimated scf accuracy < 0.00001262 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 24 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 24; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 55.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0506
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3185 0.3185 0.5004 0.8979
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6848 0.7287 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7287 -0.6848 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3185 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3185 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5004 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6140
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3352 0.3352 0.4439 0.4997
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6846 0.7290 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7290 -0.6846 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4997 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3352 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3352 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.1101365E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.7530345E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.7593649E-01
|
|
OSCDFT: convergence test of 2.1101365E-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 2.1101365E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 55.3 secs
|
|
|
|
total energy = -283.22633195 Ry
|
|
estimated scf accuracy < 0.00001493 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 25 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 25; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 55.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0505
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3184 0.3184 0.5004 0.8980
|
|
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: 0.8980 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3184 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3184 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5004 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6137
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3351 0.3351 0.4439 0.4996
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6195 -0.7850 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7850 0.6195 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4996 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3351 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3351 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.0102511E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.7593649E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.7653956E-01
|
|
OSCDFT: convergence test of 2.0102511E-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 2.0102511E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 55.6 secs
|
|
|
|
total energy = -283.22635829 Ry
|
|
estimated scf accuracy < 0.00001104 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 26 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 26; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 55.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0505
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3184 0.3184 0.5003 0.8982
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6212 0.7837 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7837 -0.6212 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8982 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3184 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3184 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5003 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6134
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3350 0.3350 0.4439 0.4995
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6710 0.7415 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7415 -0.6710 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4995 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3350 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3350 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4439 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.8323409E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.7653956E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.7708927E-01
|
|
OSCDFT: convergence test of 1.8323409E-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 1.8323409E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 55.8 secs
|
|
|
|
total energy = -283.22640469 Ry
|
|
estimated scf accuracy < 0.00000896 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 27 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 27; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 55.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0504
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3183 0.3183 0.5003 0.8983
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6781 -0.7350 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7350 0.6781 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 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 0.3183 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3183 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5003 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6132
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3349 0.3349 0.4438 0.4995
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6667 0.7454 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7454 -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: 0.4995 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3349 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3349 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4438 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.7497387E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.7708927E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.7761419E-01
|
|
OSCDFT: convergence test of 1.7497387E-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 1.7497387E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 56.1 secs
|
|
|
|
total energy = -283.22642589 Ry
|
|
estimated scf accuracy < 0.00000738 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 28 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 28; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 56.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0504
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3183 0.3183 0.5003 0.8984
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6267 0.7792 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7792 -0.6267 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3183 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3183 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5003 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6131
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3349 0.3349 0.4438 0.4994
|
|
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: 0.4994 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3349 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3349 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4438 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.6346735E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.7761419E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.7810459E-01
|
|
OSCDFT: convergence test of 1.6346735E-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 1.6346735E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 56.4 secs
|
|
|
|
total energy = -283.22645703 Ry
|
|
estimated scf accuracy < 0.00000701 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 29 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 29; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 56.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0503
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3182 0.3182 0.5002 0.8985
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6337 0.7736 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7736 -0.6337 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3182 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3182 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5002 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6128
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3348 0.3348 0.4438 0.4994
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6464 0.7630 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7630 -0.6464 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4994 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3348 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3348 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4438 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.5132951E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.7810459E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.7855858E-01
|
|
OSCDFT: convergence test of 1.5132951E-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 1.5132951E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 56.6 secs
|
|
|
|
total energy = -283.22648974 Ry
|
|
estimated scf accuracy < 0.00000659 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 30 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 30; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 56.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0503
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3182 0.3182 0.5002 0.8986
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6124 0.7905 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7905 -0.6124 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3182 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3182 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5002 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6126
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3347 0.3347 0.4438 0.4995
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6497 -0.7602 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7602 0.6497 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4995 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3347 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3347 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4438 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.4142242E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.7855858E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.7898285E-01
|
|
OSCDFT: convergence test of 1.4142242E-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 1.4142242E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 56.9 secs
|
|
|
|
total energy = -283.22651620 Ry
|
|
estimated scf accuracy < 0.00000686 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 31 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 31; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 56.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.97E-09, avg # of iterations = 2.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0499
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3180 0.3180 0.5002 0.8986
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6493 0.7605 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7605 -0.6493 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8986 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3180 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3180 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5002 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6121
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3345 0.3345 0.4437 0.4995
|
|
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: 0.4995 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3345 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3345 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4437 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.3536488E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.7898285E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.7938894E-01
|
|
OSCDFT: convergence test of 1.3536488E-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 1.3536488E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 57.2 secs
|
|
|
|
total energy = -283.22653318 Ry
|
|
estimated scf accuracy < 0.00000229 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 32 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 32; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 57.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.52E-09, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0495
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3178 0.3178 0.5001 0.8988
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6061 0.7954 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7954 -0.6061 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8988 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3178 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3178 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5001 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6114
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3342 0.3342 0.4436 0.4993
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6630 0.7486 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7486 -0.6630 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4993 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3342 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3342 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.2157789E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.7938894E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.7975367E-01
|
|
OSCDFT: convergence test of 1.2157789E-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 1.2157789E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 57.6 secs
|
|
|
|
total energy = -283.22657136 Ry
|
|
estimated scf accuracy < 0.00000088 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.29 Bohr mag/cell
|
|
|
|
iteration # 33 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 33; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 57.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.35E-09, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0498
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3178 0.3178 0.5001 0.8990
|
|
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: 0.8990 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3178 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3178 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5001 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6113
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3342 0.3342 0.4436 0.4993
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6774 0.7356 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7356 -0.6774 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4993 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3342 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3342 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.0456009E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.7975367E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8006735E-01
|
|
OSCDFT: convergence test of 1.0456009E-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 1.0456009E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 57.9 secs
|
|
|
|
total energy = -283.22661753 Ry
|
|
estimated scf accuracy < 0.00000217 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.29 Bohr mag/cell
|
|
|
|
iteration # 34 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 34; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 57.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.35E-09, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0499
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3177 0.3177 0.5001 0.8991
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6550 0.7556 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7556 -0.6550 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3177 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3177 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5001 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6108
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3341 0.3341 0.4435 0.4991
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6987 0.7155 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7155 -0.6987 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4991 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3341 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3341 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4435 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -8.5626738E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8006735E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8032423E-01
|
|
OSCDFT: convergence test of 8.5626738E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 8.5626738E-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=0.202) charge= 1.0929 magn= 0.0047
|
|
atom 2 (R=0.203) charge= 1.1640 magn= 0.3186
|
|
atom 3 (R=0.202) charge= 1.1817 magn= 0.3886
|
|
atom 4 (R=0.202) charge= 1.1821 magn= 0.3892
|
|
atom 5 (R=0.202) charge= 5.2625 magn= -0.0403
|
|
atom 6 (R=0.202) charge= 5.2525 magn= -0.1488
|
|
atom 7 (R=0.202) charge= 5.2735 magn= -0.0775
|
|
atom 8 (R=0.202) charge= 5.2735 magn= -0.0181
|
|
atom 9 (R=0.202) charge= 5.2735 magn= -0.0776
|
|
atom 10 (R=0.202) charge= 5.2735 magn= -0.0181
|
|
atom 11 (R=0.202) charge= 5.2525 magn= -0.1487
|
|
atom 12 (R=0.202) charge= 5.2625 magn= -0.0405
|
|
|
|
total cpu time spent up to now is 58.3 secs
|
|
|
|
End of self-consistent calculation
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0499
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3177 0.3177 0.5001 0.8991
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7421 0.6703 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6703 -0.7421 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3177 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3177 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5001 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6108
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3341 0.3341 0.4435 0.4991
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6690 0.7432 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7432 -0.6690 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4991 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3341 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3341 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4435 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-14.8076 -12.4122 -11.8848 -11.8469 -11.2447 -10.6618 -10.5800 -10.2913
|
|
-1.9256 0.7927 0.7929 1.0355 1.0357 1.1941 1.3639 1.8382
|
|
2.8799 2.8801 2.9245 3.0385 3.0385 3.8648 3.9450 4.3161
|
|
4.3161 4.6286 4.9286 4.9286 5.0107 5.0108 5.5472 5.5472
|
|
6.1114 6.1667 7.9153 8.0759 8.6021 9.1561 9.1563 9.9442
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-12.5372 -12.0269 -11.9545 -11.3753 -10.8390 -10.6486 -10.6343 -10.4469
|
|
0.8455 0.8457 1.0210 1.0212 1.1218 1.4204 1.4923 1.6994
|
|
2.8877 2.9129 2.9132 3.0104 3.0105 3.7429 3.7645 4.2998
|
|
4.2998 4.4516 4.9094 4.9095 4.9278 4.9279 5.4505 5.4506
|
|
8.6227 9.3794 9.3797 9.7864 9.8507 10.1548 10.1554 11.0276
|
|
|
|
the Fermi energy is 6.1391 ev
|
|
|
|
! total energy = -283.22666895 Ry
|
|
estimated scf accuracy < 0.00000032 Ry
|
|
smearing contrib. (-TS) = -0.00541305 Ry
|
|
internal energy E=F+TS = -283.22125590 Ry
|
|
OSCDFT energy = 0.61229181 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.29 Bohr mag/cell
|
|
|
|
convergence has been achieved in 34 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 0.00357586
|
|
atom 4 type 1 force = 0.00000000 0.00000000 -0.00357586
|
|
atom 5 type 3 force = 0.00000000 0.00000000 0.01410157
|
|
atom 6 type 3 force = 0.00000000 0.00000000 0.00751422
|
|
atom 7 type 3 force = 0.00000000 0.00000000 0.01421704
|
|
atom 8 type 3 force = 0.00000000 0.00000000 0.01570494
|
|
atom 9 type 3 force = 0.00000000 0.00000000 -0.01421704
|
|
atom 10 type 3 force = 0.00000000 0.00000000 -0.01570494
|
|
atom 11 type 3 force = 0.00000000 0.00000000 -0.00751422
|
|
atom 12 type 3 force = 0.00000000 0.00000000 -0.01410157
|
|
|
|
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 0.00000000
|
|
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 7 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 8 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 10 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 11 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 12 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.037865 Total SCF correction = 0.001434
|
|
|
|
Entering Dynamics: iteration = 3
|
|
|
|
<vel(dt)|acc(dt)> = -0.96583386
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
Ti 0.0000000000 0.0000000000 -0.0000000000
|
|
Ti1 1.8900000000 1.8900000000 4.7550000000
|
|
Ti 0.0000000000 1.8900000000 2.3867077058
|
|
Ti 1.8900000000 0.0000000000 7.1232922942
|
|
O 0.0000000000 0.0000000000 1.8570535954
|
|
O 1.8900000000 1.8900000000 6.6140857167
|
|
O 0.0000000000 1.8900000000 4.2514550540
|
|
O 1.8900000000 0.0000000000 9.0043599719
|
|
O 1.8900000000 0.0000000000 5.2585449460
|
|
O 0.0000000000 1.8900000000 0.5056400281
|
|
O 1.8900000000 1.8900000000 2.8959142833
|
|
O 0.0000000000 0.0000000000 7.6529464046
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./anatase.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Generating pointlists ...
|
|
|
|
total cpu time spent up to now is 58.6 secs
|
|
|
|
per-process dynamical memory: 112.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 1; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 58.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0480
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3169 0.3169 0.4998 0.8991
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6177 0.7864 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7864 -0.6177 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3169 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3169 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4998 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6073
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3327 0.3327 0.4433 0.4985
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6169 -0.7871 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7871 0.6169 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4985 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3327 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3327 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4433 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -8.5610695E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8032423E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8058107E-01
|
|
OSCDFT: convergence test of 8.5610695E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 8.5610695E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 59.0 secs
|
|
|
|
total energy = -283.22705715 Ry
|
|
estimated scf accuracy < 0.00060448 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.29 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 2; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 59.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.30E-07, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0465
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0138 0.3168 0.3168 0.4998 0.8993
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6572 -0.7537 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7537 0.6572 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8993 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3168 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3168 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4998 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0138
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6075
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3329 0.3329 0.4433 0.4984
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6230 -0.7823 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7823 0.6230 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4984 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3329 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3329 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4433 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.7614054E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8058107E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8078391E-01
|
|
OSCDFT: convergence test of 6.7614054E-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 6.7614054E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 59.4 secs
|
|
|
|
total energy = -283.22654060 Ry
|
|
estimated scf accuracy < 0.05577276 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 3; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 59.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.30E-07, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0507
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0180 0.3168 0.3168 0.4998 0.8994
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6345 0.7729 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7729 -0.6345 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8994 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3168 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3168 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4998 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0180
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6073
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3329 0.3329 0.4433 0.4983
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6796 0.7336 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7336 -0.6796 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4983 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3329 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3329 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4433 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.2510093E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8078391E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8097144E-01
|
|
OSCDFT: convergence test of 6.2510093E-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 6.2510093E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 59.6 secs
|
|
|
|
total energy = -283.22723831 Ry
|
|
estimated scf accuracy < 0.00004070 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 4; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 59.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.26E-08, avg # of iterations = 6.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0487
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3169 0.3169 0.5001 0.8997
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5874 0.8093 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8093 -0.5874 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8997 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3169 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3169 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5001 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6084
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3333 0.3333 0.4434 0.4983
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6710 0.7415 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7415 -0.6710 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4983 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3333 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3333 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4434 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.2518786E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8097144E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8106900E-01
|
|
OSCDFT: convergence test of 3.2518786E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.2518786E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 60.0 secs
|
|
|
|
total energy = -283.22732774 Ry
|
|
estimated scf accuracy < 0.00036292 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 5; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 60.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.26E-08, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0488
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3169 0.3169 0.5001 0.8997
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6375 0.7705 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7705 -0.6375 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8997 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3169 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3169 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5001 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6083
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3333 0.3333 0.4434 0.4983
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6554 -0.7553 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7553 0.6554 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4983 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3333 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3333 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4434 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.1621441E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8106900E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8116386E-01
|
|
OSCDFT: convergence test of 3.1621441E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.1621441E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 60.3 secs
|
|
|
|
total energy = -283.22733301 Ry
|
|
estimated scf accuracy < 0.00001500 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 6; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 60.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.31E-08, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0489
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3169 0.3169 0.5000 0.8997
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6661 0.7459 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7459 -0.6661 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8997 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3169 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3169 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6081
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3332 0.3332 0.4434 0.4982
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5860 -0.8103 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8103 0.5860 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4982 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3332 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3332 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4434 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.9340513E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8116386E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8125188E-01
|
|
OSCDFT: convergence test of 2.9340513E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.9340513E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 60.6 secs
|
|
|
|
total energy = -283.22733995 Ry
|
|
estimated scf accuracy < 0.00000345 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 7; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 60.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.31E-09, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0488
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3169 0.3169 0.5000 0.8997
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6277 0.7785 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7785 -0.6277 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8997 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3169 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3169 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6080
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3332 0.3332 0.4434 0.4981
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6378 -0.7702 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7702 0.6378 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4981 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3332 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3332 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4434 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.6101072E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8125188E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8133018E-01
|
|
OSCDFT: convergence test of 2.6101072E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.6101072E-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=0.202) charge= 1.0911 magn= 0.0046
|
|
atom 2 (R=0.203) charge= 1.1628 magn= 0.3200
|
|
atom 3 (R=0.202) charge= 1.1802 magn= 0.3891
|
|
atom 4 (R=0.202) charge= 1.1807 magn= 0.3892
|
|
atom 5 (R=0.202) charge= 5.2615 magn= -0.0406
|
|
atom 6 (R=0.202) charge= 5.2520 magn= -0.1496
|
|
atom 7 (R=0.202) charge= 5.2734 magn= -0.0775
|
|
atom 8 (R=0.202) charge= 5.2727 magn= -0.0179
|
|
atom 9 (R=0.202) charge= 5.2734 magn= -0.0775
|
|
atom 10 (R=0.202) charge= 5.2727 magn= -0.0179
|
|
atom 11 (R=0.202) charge= 5.2520 magn= -0.1497
|
|
atom 12 (R=0.202) charge= 5.2615 magn= -0.0406
|
|
|
|
total cpu time spent up to now is 60.9 secs
|
|
|
|
End of self-consistent calculation
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0488
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3169 0.3169 0.5000 0.8997
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6035 0.7974 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7974 -0.6035 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8997 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3169 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3169 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6080
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3332 0.3332 0.4434 0.4981
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6378 -0.7702 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7702 0.6378 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4981 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3332 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3332 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4434 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-14.8223 -12.4071 -11.8794 -11.8405 -11.2390 -10.6641 -10.5841 -10.2976
|
|
-1.9298 0.8115 0.8128 1.0456 1.0466 1.2045 1.3702 1.8296
|
|
2.8918 2.8930 2.9390 3.0419 3.0428 3.8687 3.9475 4.3061
|
|
4.3063 4.6298 4.9141 4.9142 5.0081 5.0083 5.5379 5.5379
|
|
6.0984 6.1536 7.9012 8.0561 8.5963 9.1419 9.1420 9.9237
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-12.5318 -12.0224 -11.9498 -11.3692 -10.8457 -10.6538 -10.6391 -10.4528
|
|
0.8642 0.8654 1.0311 1.0320 1.1345 1.4260 1.4943 1.6901
|
|
2.9001 2.9249 2.9261 3.0134 3.0143 3.7471 3.7648 4.2896
|
|
4.2897 4.4526 4.8935 4.8937 4.9263 4.9266 5.4409 5.4409
|
|
8.6159 9.3623 9.3624 9.7812 9.8482 10.1418 10.1420 11.0058
|
|
|
|
the Fermi energy is 6.1260 ev
|
|
|
|
! total energy = -283.22734902 Ry
|
|
estimated scf accuracy < 0.00000053 Ry
|
|
smearing contrib. (-TS) = -0.00541493 Ry
|
|
internal energy E=F+TS = -283.22193409 Ry
|
|
OSCDFT energy = 0.61319717 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
convergence has been achieved in 7 iterations
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_get_forces
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00182448
|
|
atom 4 type 1 force = 0.00000000 0.00000000 -0.00182448
|
|
atom 5 type 3 force = 0.00000000 0.00000000 0.00753223
|
|
atom 6 type 3 force = 0.00000000 0.00000000 0.00256100
|
|
atom 7 type 3 force = 0.00000000 0.00000000 0.00860611
|
|
atom 8 type 3 force = 0.00000000 0.00000000 0.00753963
|
|
atom 9 type 3 force = 0.00000000 0.00000000 -0.00860611
|
|
atom 10 type 3 force = 0.00000000 0.00000000 -0.00753963
|
|
atom 11 type 3 force = 0.00000000 0.00000000 -0.00256100
|
|
atom 12 type 3 force = 0.00000000 0.00000000 -0.00753223
|
|
|
|
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 0.00000000
|
|
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 7 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 8 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 10 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 11 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 12 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.019876 Total SCF correction = 0.001845
|
|
|
|
Entering Dynamics: iteration = 4
|
|
|
|
<vel(dt)|acc(dt)> = 0.96080186
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
Ti 0.0000000000 0.0000000000 -0.0000000000
|
|
Ti1 1.8900000000 1.8900000000 4.7550000000
|
|
Ti 0.0000000000 1.8900000000 2.3880216843
|
|
Ti 1.8900000000 0.0000000000 7.1219783157
|
|
O 0.0000000000 0.0000000000 1.8624660523
|
|
O 1.8900000000 1.8900000000 6.6156376165
|
|
O 0.0000000000 1.8900000000 4.2579475194
|
|
O 1.8900000000 0.0000000000 9.0090853879
|
|
O 1.8900000000 0.0000000000 5.2520524806
|
|
O 0.0000000000 1.8900000000 0.5009146121
|
|
O 1.8900000000 1.8900000000 2.8943623835
|
|
O 0.0000000000 0.0000000000 7.6475339477
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./anatase.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Generating pointlists ...
|
|
|
|
total cpu time spent up to now is 61.2 secs
|
|
|
|
per-process dynamical memory: 112.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 1; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 61.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0466
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0155 0.3161 0.3161 0.4994 0.8995
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6718 0.7408 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7408 -0.6718 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8995 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4994 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0155
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6043
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3319 0.3319 0.4431 0.4974
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6759 0.7370 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7370 -0.6759 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4974 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3319 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3319 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4431 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.7593220E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8133018E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8147296E-01
|
|
OSCDFT: convergence test of 4.7593220E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 4.7593220E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 61.6 secs
|
|
|
|
total energy = -283.22725624 Ry
|
|
estimated scf accuracy < 0.00118683 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 2; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 61.6 secs
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.83E-06, avg # of iterations = 15.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0440
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0134 0.3158 0.3158 0.4994 0.8995
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5987 -0.8010 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8010 0.5987 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 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 0.3158 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3158 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4994 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0134
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6045
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3320 0.3320 0.4431 0.4974
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6755 0.7374 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7374 -0.6755 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4974 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3320 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3320 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4431 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.6900371E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8147296E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8161367E-01
|
|
OSCDFT: convergence test of 4.6900371E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 4.6900371E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 62.1 secs
|
|
|
|
total energy = -283.22629007 Ry
|
|
estimated scf accuracy < 0.09494773 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 3; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 62.1 secs
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.83E-06, avg # of iterations = 11.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0498
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0191 0.3158 0.3158 0.4995 0.8996
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6920 0.7219 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7219 -0.6920 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8996 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3158 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3158 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4995 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0191
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6045
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3320 0.3320 0.4431 0.4974
|
|
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: 0.4974 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3320 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3320 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4431 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.3931449E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8161367E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8174546E-01
|
|
OSCDFT: convergence test of 4.3931449E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 4.3931449E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 62.5 secs
|
|
|
|
total energy = -283.22748186 Ry
|
|
estimated scf accuracy < 0.00008714 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 4; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 62.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-07, avg # of iterations = 8.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0464
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0149 0.3159 0.3159 0.4999 0.8997
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6142 -0.7891 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7891 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: 0.8997 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3159 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3159 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4999 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0149
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6056
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3323 0.3323 0.4435 0.4975
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6646 0.7472 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7472 -0.6646 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4975 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3323 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3323 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4435 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.6962041E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8174546E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8182635E-01
|
|
OSCDFT: convergence test of 2.6962041E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.6962041E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 62.8 secs
|
|
|
|
total energy = -283.22754372 Ry
|
|
estimated scf accuracy < 0.00030674 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 5; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 62.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-07, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0466
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0150 0.3159 0.3159 0.4999 0.8998
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6216 0.7833 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7833 -0.6216 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8998 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3159 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3159 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4999 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0150
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6057
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3323 0.3323 0.4435 0.4975
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6118 -0.7910 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7910 0.6118 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4975 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3323 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3323 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4435 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.0435881E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8182635E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8188765E-01
|
|
OSCDFT: convergence test of 2.0435881E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.0435881E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 63.1 secs
|
|
|
|
total energy = -283.22756459 Ry
|
|
estimated scf accuracy < 0.00001262 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 6; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 63.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.94E-08, avg # of iterations = 3.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0468
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0151 0.3159 0.3159 0.4999 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6381 0.7699 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7699 -0.6381 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8999 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3159 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3159 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4999 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0151
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6059
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3324 0.3324 0.4435 0.4975
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6646 0.7472 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7472 -0.6646 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4975 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3324 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3324 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4435 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.2526427E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8188765E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8192523E-01
|
|
OSCDFT: convergence test of 1.2526427E-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 1.2526427E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 63.4 secs
|
|
|
|
total energy = -283.22758778 Ry
|
|
estimated scf accuracy < 0.00000338 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 7; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 63.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.20E-09, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0468
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0150 0.3159 0.3159 0.5000 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7071 0.7071 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7071 -0.7071 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3159 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3159 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0150
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6060
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3324 0.3324 0.4436 0.4975
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6545 0.7560 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7560 -0.6545 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4975 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3324 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3324 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.2887601E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8192523E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8196390E-01
|
|
OSCDFT: convergence test of 1.2887601E-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 1.2887601E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 63.7 secs
|
|
|
|
total energy = -283.22758744 Ry
|
|
estimated scf accuracy < 0.00000509 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 8; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 63.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.20E-09, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0468
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0151 0.3159 0.3159 0.5000 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6199 0.7847 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7847 -0.6199 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8999 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3159 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3159 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0151
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6060
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3325 0.3325 0.4436 0.4975
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6666 0.7454 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7454 -0.6666 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4975 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3325 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3325 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.3015321E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8196390E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8200294E-01
|
|
OSCDFT: convergence test of 1.3015321E-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 1.3015321E-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=0.202) charge= 1.0886 magn= 0.0044
|
|
atom 2 (R=0.203) charge= 1.1613 magn= 0.3203
|
|
atom 3 (R=0.202) charge= 1.1782 magn= 0.3902
|
|
atom 4 (R=0.202) charge= 1.1782 magn= 0.3899
|
|
atom 5 (R=0.202) charge= 5.2606 magn= -0.0412
|
|
atom 6 (R=0.202) charge= 5.2513 magn= -0.1505
|
|
atom 7 (R=0.202) charge= 5.2735 magn= -0.0773
|
|
atom 8 (R=0.202) charge= 5.2718 magn= -0.0177
|
|
atom 9 (R=0.202) charge= 5.2736 magn= -0.0773
|
|
atom 10 (R=0.202) charge= 5.2717 magn= -0.0176
|
|
atom 11 (R=0.202) charge= 5.2514 magn= -0.1506
|
|
atom 12 (R=0.202) charge= 5.2606 magn= -0.0412
|
|
|
|
total cpu time spent up to now is 64.0 secs
|
|
|
|
End of self-consistent calculation
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0468
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0151 0.3159 0.3159 0.5000 0.8999
|
|
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: 0.8999 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3159 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3159 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0151
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6060
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3325 0.3325 0.4436 0.4975
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6632 0.7485 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7485 -0.6632 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4975 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3325 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3325 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-14.8413 -12.3993 -11.8731 -11.8334 -11.2305 -10.6711 -10.5893 -10.3044
|
|
-1.9209 0.8322 0.8333 1.0654 1.0667 1.2159 1.3790 1.8214
|
|
2.9031 2.9040 2.9591 3.0523 3.0534 3.8783 3.9476 4.2918
|
|
4.2920 4.6318 4.8946 4.8947 5.0043 5.0044 5.5272 5.5273
|
|
6.0806 6.1351 7.8963 8.0487 8.5828 9.1171 9.1172 9.8965
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-12.5247 -12.0157 -11.9440 -11.3619 -10.8533 -10.6568 -10.6475 -10.4606
|
|
0.8846 0.8858 1.0503 1.0514 1.1516 1.4355 1.4956 1.6795
|
|
2.9176 2.9361 2.9372 3.0232 3.0244 3.7562 3.7634 4.2756
|
|
4.2758 4.4543 4.8719 4.8719 4.9248 4.9249 5.4293 5.4293
|
|
8.6010 9.3306 9.3307 9.7780 9.8395 10.1261 10.1261 10.8314
|
|
|
|
the Fermi energy is 6.1078 ev
|
|
|
|
! total energy = -283.22758732 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
smearing contrib. (-TS) = -0.00541943 Ry
|
|
internal energy E=F+TS = -283.22216789 Ry
|
|
OSCDFT energy = 0.61380265 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
convergence has been achieved in 8 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 0.00299115
|
|
atom 4 type 1 force = 0.00000000 0.00000000 -0.00299115
|
|
atom 5 type 3 force = 0.00000000 0.00000000 -0.00191597
|
|
atom 6 type 3 force = 0.00000000 0.00000000 -0.00192578
|
|
atom 7 type 3 force = 0.00000000 0.00000000 -0.00172448
|
|
atom 8 type 3 force = 0.00000000 0.00000000 -0.00261972
|
|
atom 9 type 3 force = 0.00000000 0.00000000 0.00172448
|
|
atom 10 type 3 force = 0.00000000 0.00000000 0.00261972
|
|
atom 11 type 3 force = 0.00000000 0.00000000 0.00192578
|
|
atom 12 type 3 force = 0.00000000 0.00000000 0.00191597
|
|
|
|
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 0.00000000
|
|
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 7 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 8 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 10 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 11 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 12 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.007234 Total SCF correction = 0.000633
|
|
|
|
Entering Dynamics: iteration = 5
|
|
|
|
<vel(dt)|acc(dt)> = -0.68182726
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
Ti 0.0000000000 0.0000000000 -0.0000000000
|
|
Ti1 1.8900000000 1.8900000000 4.7550000000
|
|
Ti 0.0000000000 1.8900000000 2.3885752833
|
|
Ti 1.8900000000 0.0000000000 7.1214247167
|
|
O 0.0000000000 0.0000000000 1.8620786139
|
|
O 1.8900000000 1.8900000000 6.6152777897
|
|
O 0.0000000000 1.8900000000 4.2575740363
|
|
O 1.8900000000 0.0000000000 9.0086222716
|
|
O 1.8900000000 0.0000000000 5.2524259637
|
|
O 0.0000000000 1.8900000000 0.5013777284
|
|
O 1.8900000000 1.8900000000 2.8947222103
|
|
O 0.0000000000 0.0000000000 7.6479213861
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./anatase.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Generating pointlists ...
|
|
|
|
total cpu time spent up to now is 64.3 secs
|
|
|
|
per-process dynamical memory: 112.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 1; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 64.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0470
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0151 0.3160 0.3160 0.5000 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6436 0.7654 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7654 -0.6436 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3160 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3160 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0151
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6063
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3326 0.3326 0.4436 0.4976
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6422 0.7665 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7665 -0.6422 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4976 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3326 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3326 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.0153697E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8200294E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8203340E-01
|
|
OSCDFT: convergence test of 1.0153697E-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 1.0153697E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
OSCDFT: main loop # 1; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 64.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.63E-08, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0470
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0151 0.3160 0.3160 0.5000 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6303 0.7764 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7764 -0.6303 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8999 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3160 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3160 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0151
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6063
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3326 0.3326 0.4436 0.4976
|
|
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: 0.4976 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3326 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3326 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.6835914E-05
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8203340E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8206245E-01
|
|
OSCDFT: convergence test of 9.6835914E-05 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 9.6835914E-05 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 64.9 secs
|
|
|
|
total energy = -283.22760916 Ry
|
|
estimated scf accuracy < 0.00001109 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 2; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 64.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.71E-08, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0469
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0151 0.3160 0.3160 0.5000 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6300 0.7766 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7766 -0.6300 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3160 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3160 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0151
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6063
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3326 0.3326 0.4436 0.4976
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6680 0.7441 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7441 -0.6680 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4976 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3326 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3326 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.1962947E-05
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8206245E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8209004E-01
|
|
OSCDFT: convergence test of 9.1962947E-05 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 9.1962947E-05 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 65.1 secs
|
|
|
|
total energy = -283.22760062 Ry
|
|
estimated scf accuracy < 0.00096135 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 3; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 65.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.71E-08, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0470
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3160 0.3160 0.5000 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6149 0.7886 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7886 -0.6149 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3160 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3160 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6063
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3326 0.3326 0.4436 0.4976
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6694 0.7429 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7429 -0.6694 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4976 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3326 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3326 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -8.5767939E-05
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8209004E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8211577E-01
|
|
OSCDFT: convergence test of 8.5767939E-05 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 8.5767939E-05 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 65.4 secs
|
|
|
|
total energy = -283.22761429 Ry
|
|
estimated scf accuracy < 0.00000119 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 4; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 65.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.84E-09, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0470
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0151 0.3160 0.3160 0.5000 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5825 0.8128 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8128 -0.5825 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3160 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3160 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0151
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6064
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3326 0.3326 0.4436 0.4976
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6758 0.7371 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7371 -0.6758 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4976 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3326 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3326 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -7.7325215E-05
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8211577E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8213897E-01
|
|
OSCDFT: convergence test of 7.7325215E-05 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 7.7325215E-05 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
Magnetic moment per site (integrated on atomic sphere of radius R)
|
|
atom 1 (R=0.202) charge= 1.0887 magn= 0.0044
|
|
atom 2 (R=0.203) charge= 1.1615 magn= 0.3203
|
|
atom 3 (R=0.202) charge= 1.1789 magn= 0.3907
|
|
atom 4 (R=0.202) charge= 1.1779 magn= 0.3895
|
|
atom 5 (R=0.202) charge= 5.2606 magn= -0.0413
|
|
atom 6 (R=0.202) charge= 5.2515 magn= -0.1506
|
|
atom 7 (R=0.202) charge= 5.2737 magn= -0.0772
|
|
atom 8 (R=0.202) charge= 5.2718 magn= -0.0177
|
|
atom 9 (R=0.202) charge= 5.2737 magn= -0.0772
|
|
atom 10 (R=0.202) charge= 5.2718 magn= -0.0177
|
|
atom 11 (R=0.202) charge= 5.2516 magn= -0.1507
|
|
atom 12 (R=0.202) charge= 5.2605 magn= -0.0413
|
|
|
|
total cpu time spent up to now is 65.7 secs
|
|
|
|
End of self-consistent calculation
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0470
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0151 0.3160 0.3160 0.5000 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6315 0.7754 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7754 -0.6315 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3160 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3160 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0151
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6064
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3326 0.3326 0.4436 0.4976
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6758 0.7371 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7371 -0.6758 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4976 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3326 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3326 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-14.8449 -12.3999 -11.8740 -11.8338 -11.2315 -10.6691 -10.5884 -10.3050
|
|
-1.9236 0.8324 0.8330 1.0619 1.0624 1.2162 1.3792 1.8213
|
|
2.9044 2.9049 2.9578 3.0493 3.0498 3.8769 3.9474 4.2929
|
|
4.2930 4.6313 4.8963 4.8963 5.0044 5.0044 5.5276 5.5276
|
|
6.0819 6.1366 7.8952 8.0500 8.5882 9.1197 9.1198 9.8977
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-12.5255 -12.0165 -11.9448 -11.3625 -10.8533 -10.6570 -10.6470 -10.4603
|
|
0.8848 0.8854 1.0467 1.0472 1.1509 1.4355 1.4949 1.6799
|
|
2.9159 2.9374 2.9380 3.0204 3.0208 3.7553 3.7627 4.2765
|
|
4.2766 4.4538 4.8733 4.8734 4.9248 4.9249 5.4298 5.4299
|
|
8.6058 9.3341 9.3343 9.7760 9.8438 10.1252 10.1253 10.8320
|
|
|
|
the Fermi energy is 6.1092 ev
|
|
|
|
! total energy = -283.22761632 Ry
|
|
estimated scf accuracy < 0.00000087 Ry
|
|
smearing contrib. (-TS) = -0.00541887 Ry
|
|
internal energy E=F+TS = -283.22219746 Ry
|
|
OSCDFT energy = 0.61392507 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
convergence has been achieved in 4 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 0.00162425
|
|
atom 4 type 1 force = 0.00000000 0.00000000 -0.00162425
|
|
atom 5 type 3 force = 0.00000000 0.00000000 -0.00085530
|
|
atom 6 type 3 force = 0.00000000 0.00000000 -0.00150641
|
|
atom 7 type 3 force = 0.00000000 0.00000000 -0.00041858
|
|
atom 8 type 3 force = 0.00000000 0.00000000 -0.00220749
|
|
atom 9 type 3 force = 0.00000000 0.00000000 0.00041858
|
|
atom 10 type 3 force = 0.00000000 0.00000000 0.00220749
|
|
atom 11 type 3 force = 0.00000000 0.00000000 0.00150641
|
|
atom 12 type 3 force = 0.00000000 0.00000000 0.00085530
|
|
|
|
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 0.00000000
|
|
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 7 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 8 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 10 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 11 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 12 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.004623 Total SCF correction = 0.002880
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
Entering Dynamics: iteration = 6
|
|
|
|
<vel(dt)|acc(dt)> = 0.83253631
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
Ti 0.0000000000 0.0000000000 -0.0000000000
|
|
Ti1 1.8900000000 1.8900000000 4.7550000000
|
|
Ti 0.0000000000 1.8900000000 2.3894012883
|
|
Ti 1.8900000000 0.0000000000 7.1205987117
|
|
O 0.0000000000 0.0000000000 1.8617962839
|
|
O 1.8900000000 1.8900000000 6.6143411470
|
|
O 0.0000000000 1.8900000000 4.2576437663
|
|
O 1.8900000000 0.0000000000 9.0072725762
|
|
O 1.8900000000 0.0000000000 5.2523562337
|
|
O 0.0000000000 1.8900000000 0.5027274238
|
|
O 1.8900000000 1.8900000000 2.8956588530
|
|
O 0.0000000000 0.0000000000 7.6482037161
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./anatase.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Generating pointlists ...
|
|
|
|
total cpu time spent up to now is 66.0 secs
|
|
|
|
per-process dynamical memory: 112.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 1; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 66.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0471
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0151 0.3161 0.3161 0.5000 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7032 0.7110 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7110 -0.7032 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0151
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6069
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3328 0.3328 0.4435 0.4978
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6602 0.7511 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7511 -0.6602 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4978 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3328 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3328 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4435 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.8034638E-05
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8213897E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8216838E-01
|
|
OSCDFT: convergence test of 9.8034638E-05 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 9.8034638E-05 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 66.3 secs
|
|
|
|
total energy = -283.22706127 Ry
|
|
estimated scf accuracy < 0.00223692 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 2; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 66.3 secs
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 3.44E-06, avg # of iterations = 14.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0447
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0131 0.3159 0.3159 0.5000 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6317 0.7752 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7752 -0.6317 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3159 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3159 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.5000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0131
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6070
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3328 0.3328 0.4436 0.4979
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5579 -0.8299 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8299 0.5579 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4979 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3328 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3328 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -8.6613454E-05
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8216838E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8219436E-01
|
|
OSCDFT: convergence test of 8.6613454E-05 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 8.6613454E-05 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 66.8 secs
|
|
|
|
total energy = -283.22519271 Ry
|
|
estimated scf accuracy < 0.18666377 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.31 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 3; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 66.8 secs
|
|
Davidson diagonalization with overlap
|
|
c_bands: 2 eigenvalues not converged
|
|
ethr = 3.44E-06, avg # of iterations = 16.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0531
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0214 0.3159 0.3159 0.4999 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5942 0.8043 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8043 -0.5942 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3159 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3159 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4999 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0214
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6070
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3328 0.3328 0.4435 0.4979
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6425 0.7663 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7663 -0.6425 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4979 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3328 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3328 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4435 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.1534746E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8219436E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8222897E-01
|
|
OSCDFT: convergence test of 1.1534746E-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 1.1534746E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 67.2 secs
|
|
|
|
total energy = -283.22760632 Ry
|
|
estimated scf accuracy < 0.00007104 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 4; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 67.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.09E-07, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0473
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0153 0.3161 0.3161 0.4999 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6663 0.7457 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7457 -0.6663 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4999 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0153
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6071
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3328 0.3328 0.4435 0.4980
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6640 0.7477 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7477 -0.6640 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4980 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3328 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3328 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4435 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.9795130E-05
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8222897E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8225891E-01
|
|
OSCDFT: convergence test of 9.9795130E-05 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 9.9795130E-05 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 67.6 secs
|
|
|
|
total energy = -283.22762690 Ry
|
|
estimated scf accuracy < 0.00002258 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 5; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 67.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.47E-08, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0472
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3161 0.3161 0.4999 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6617 0.7497 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7497 -0.6617 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8999 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4999 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6070
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3327 0.3327 0.4436 0.4980
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6581 0.7529 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7529 -0.6581 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4980 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3327 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3327 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.2988231E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8225891E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8229787E-01
|
|
OSCDFT: convergence test of 1.2988231E-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 1.2988231E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 67.8 secs
|
|
|
|
total energy = -283.22761775 Ry
|
|
estimated scf accuracy < 0.00009599 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 6; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 67.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.47E-08, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0473
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3161 0.3161 0.4999 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6419 0.7668 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7668 -0.6419 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4999 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6071
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3328 0.3328 0.4436 0.4980
|
|
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: 0.4980 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3328 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3328 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.1626944E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8229787E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8233275E-01
|
|
OSCDFT: convergence test of 1.1626944E-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 1.1626944E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 68.1 secs
|
|
|
|
total energy = -283.22762269 Ry
|
|
estimated scf accuracy < 0.00000117 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 7; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 68.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.79E-09, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0472
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3161 0.3161 0.4999 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6773 0.7358 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7358 -0.6773 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8999 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4999 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6071
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3328 0.3328 0.4436 0.4981
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6476 0.7620 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7620 -0.6476 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4981 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3328 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3328 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.1036532E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8233275E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8236586E-01
|
|
OSCDFT: convergence test of 1.1036532E-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 1.1036532E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 68.5 secs
|
|
|
|
total energy = -283.22762445 Ry
|
|
estimated scf accuracy < 0.00000508 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 8; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 68.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.79E-09, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0472
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3161 0.3161 0.4999 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6957 0.7184 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7184 -0.6957 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4999 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6071
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3327 0.3327 0.4436 0.4981
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6545 0.7561 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7561 -0.6545 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4981 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3327 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3327 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.0867145E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8236586E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8239846E-01
|
|
OSCDFT: convergence test of 1.0867145E-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 1.0867145E-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=0.202) charge= 1.0891 magn= 0.0044
|
|
atom 2 (R=0.203) charge= 1.1618 magn= 0.3199
|
|
atom 3 (R=0.202) charge= 1.1789 magn= 0.3902
|
|
atom 4 (R=0.202) charge= 1.1784 magn= 0.3901
|
|
atom 5 (R=0.202) charge= 5.2605 magn= -0.0414
|
|
atom 6 (R=0.202) charge= 5.2519 magn= -0.1506
|
|
atom 7 (R=0.202) charge= 5.2741 magn= -0.0771
|
|
atom 8 (R=0.202) charge= 5.2715 magn= -0.0177
|
|
atom 9 (R=0.202) charge= 5.2740 magn= -0.0771
|
|
atom 10 (R=0.202) charge= 5.2716 magn= -0.0176
|
|
atom 11 (R=0.202) charge= 5.2519 magn= -0.1505
|
|
atom 12 (R=0.202) charge= 5.2605 magn= -0.0414
|
|
|
|
total cpu time spent up to now is 68.7 secs
|
|
|
|
End of self-consistent calculation
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0472
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0152 0.3161 0.3161 0.4999 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6232 0.7820 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7820 -0.6232 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8999 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4999 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0152
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6071
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3327 0.3327 0.4436 0.4981
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6545 0.7561 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7561 -0.6545 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4981 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3327 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3327 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-14.8507 -12.4006 -11.8752 -11.8347 -11.2324 -10.6668 -10.5869 -10.3042
|
|
-1.9231 0.8287 0.8302 1.0592 1.0608 1.2152 1.3784 1.8230
|
|
2.9030 2.9046 2.9557 3.0469 3.0484 3.8765 3.9471 4.2947
|
|
4.2950 4.6314 4.8990 4.8991 5.0048 5.0050 5.5293 5.5293
|
|
6.0844 6.1391 7.8961 8.0572 8.5910 9.1220 9.1221 9.7283
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-12.5263 -12.0173 -11.9456 -11.3636 -10.8522 -10.6559 -10.6457 -10.4589
|
|
0.8810 0.8826 1.0441 1.0456 1.1491 1.4348 1.4944 1.6817
|
|
2.9138 2.9359 2.9375 3.0180 3.0195 3.7549 3.7627 4.2783
|
|
4.2785 4.4537 4.8761 4.8762 4.9252 4.9254 5.4316 5.4316
|
|
8.6082 9.3374 9.3376 9.7766 9.8434 10.1276 10.1277 10.8300
|
|
|
|
the Fermi energy is 6.1117 ev
|
|
|
|
! total energy = -283.22762482 Ry
|
|
estimated scf accuracy < 0.00000050 Ry
|
|
smearing contrib. (-TS) = -0.00541801 Ry
|
|
internal energy E=F+TS = -283.22220681 Ry
|
|
OSCDFT energy = 0.61415862 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
convergence has been achieved in 8 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 0.00152358
|
|
atom 4 type 1 force = 0.00000000 0.00000000 -0.00152358
|
|
atom 5 type 3 force = 0.00000000 0.00000000 0.00029410
|
|
atom 6 type 3 force = 0.00000000 0.00000000 -0.00038140
|
|
atom 7 type 3 force = 0.00000000 0.00000000 0.00057393
|
|
atom 8 type 3 force = 0.00000000 0.00000000 -0.00071718
|
|
atom 9 type 3 force = 0.00000000 0.00000000 -0.00057393
|
|
atom 10 type 3 force = 0.00000000 0.00000000 0.00071718
|
|
atom 11 type 3 force = 0.00000000 0.00000000 0.00038140
|
|
atom 12 type 3 force = 0.00000000 0.00000000 -0.00029410
|
|
|
|
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 0.00000000
|
|
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 7 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 8 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 10 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 11 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 12 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.002607 Total SCF correction = 0.001975
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
Entering Dynamics: iteration = 7
|
|
|
|
<vel(dt)|acc(dt)> = 0.86393791
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
Ti -0.0000000000 -0.0000000000 0.0000000000
|
|
Ti1 1.8900000000 1.8900000000 4.7550000000
|
|
Ti -0.0000000000 1.8900000000 2.3915246682
|
|
Ti 1.8900000000 -0.0000000000 7.1184753318
|
|
O -0.0000000000 -0.0000000000 1.8620810639
|
|
O 1.8900000000 1.8900000000 6.6132918737
|
|
O -0.0000000000 1.8900000000 4.2585217229
|
|
O 1.8900000000 -0.0000000000 9.0057629503
|
|
O 1.8900000000 -0.0000000000 5.2514782771
|
|
O -0.0000000000 1.8900000000 0.5042370497
|
|
O 1.8900000000 1.8900000000 2.8967081263
|
|
O -0.0000000000 -0.0000000000 7.6479189361
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./anatase.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Generating pointlists ...
|
|
|
|
total cpu time spent up to now is 69.0 secs
|
|
|
|
per-process dynamical memory: 112.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 1; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 69.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0472
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0154 0.3161 0.3161 0.4998 0.8998
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6890 0.7248 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7248 -0.6890 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8998 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4998 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0154
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6072
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3327 0.3327 0.4435 0.4983
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6439 -0.7651 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7651 0.6439 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4983 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3327 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3327 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4435 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.0228642E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8239846E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8245915E-01
|
|
OSCDFT: convergence test of 2.0228642E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.0228642E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 69.4 secs
|
|
|
|
total energy = -283.22732627 Ry
|
|
estimated scf accuracy < 0.00112719 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 2; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 69.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.73E-06, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0454
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0136 0.3161 0.3161 0.4998 0.8998
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6294 0.7771 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7771 -0.6294 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8998 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4998 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0136
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6074
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3327 0.3327 0.4435 0.4984
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6126 -0.7904 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7904 0.6126 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4984 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3327 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3327 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4435 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.7651857E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8245915E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8251211E-01
|
|
OSCDFT: convergence test of 1.7651857E-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 1.7651857E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 69.7 secs
|
|
|
|
total energy = -283.22625627 Ry
|
|
estimated scf accuracy < 0.10616413 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 3; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 69.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.73E-06, avg # of iterations = 6.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0516
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0198 0.3161 0.3161 0.4998 0.8998
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6312 0.7756 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7756 -0.6312 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8998 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4998 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0198
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6074
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3327 0.3327 0.4435 0.4985
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6900 0.7238 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7238 -0.6900 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4985 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3327 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3327 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4435 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.8298298E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8251211E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8256700E-01
|
|
OSCDFT: convergence test of 1.8298298E-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 1.8298298E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 70.0 secs
|
|
|
|
total energy = -283.22760889 Ry
|
|
estimated scf accuracy < 0.00002574 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 4; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 70.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.96E-08, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0473
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0154 0.3161 0.3161 0.4998 0.8998
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7513 0.6599 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6599 -0.7513 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8998 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4998 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0154
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6076
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3327 0.3327 0.4436 0.4985
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6484 0.7613 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7613 -0.6484 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4985 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3327 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3327 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.6433978E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8256700E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8261630E-01
|
|
OSCDFT: convergence test of 1.6433978E-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 1.6433978E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 70.4 secs
|
|
|
|
total energy = -283.22761899 Ry
|
|
estimated scf accuracy < 0.00022951 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 5; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 70.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.96E-08, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0475
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0155 0.3161 0.3161 0.4998 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6495 0.7603 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7603 -0.6495 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8999 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4998 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0155
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6077
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3328 0.3328 0.4436 0.4986
|
|
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: 0.4986 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3328 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3328 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.3270912E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8261630E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8265611E-01
|
|
OSCDFT: convergence test of 1.3270912E-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 1.3270912E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 70.7 secs
|
|
|
|
total energy = -283.22763063 Ry
|
|
estimated scf accuracy < 0.00000649 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 6; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 70.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.98E-09, avg # of iterations = 3.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0475
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0155 0.3161 0.3161 0.4998 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6665 0.7455 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7455 -0.6665 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8999 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4998 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0155
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6078
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3328 0.3328 0.4436 0.4986
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6405 -0.7680 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7680 0.6405 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4986 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3328 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3328 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.0559665E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8265611E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8268779E-01
|
|
OSCDFT: convergence test of 1.0559665E-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 1.0559665E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 71.0 secs
|
|
|
|
total energy = -283.22763855 Ry
|
|
estimated scf accuracy < 0.00000191 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 7; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 71.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.95E-09, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0474
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0155 0.3161 0.3161 0.4998 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7271 0.6865 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6865 -0.7271 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -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 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4998 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0155
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6078
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3328 0.3328 0.4436 0.4987
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6085 -0.7936 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7936 0.6085 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4987 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3328 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3328 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.1021264E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8268779E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8272086E-01
|
|
OSCDFT: convergence test of 1.1021264E-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 1.1021264E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 71.3 secs
|
|
|
|
total energy = -283.22763763 Ry
|
|
estimated scf accuracy < 0.00000230 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 8; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 71.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.95E-09, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0474
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0155 0.3161 0.3161 0.4998 0.8999
|
|
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: 0.8999 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4998 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0155
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6078
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3327 0.3327 0.4436 0.4987
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6134 -0.7898 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7898 0.6134 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4987 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3327 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3327 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.0915780E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8272086E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8275361E-01
|
|
OSCDFT: convergence test of 1.0915780E-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 1.0915780E-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=0.202) charge= 1.0892 magn= 0.0044
|
|
atom 2 (R=0.203) charge= 1.1620 magn= 0.3197
|
|
atom 3 (R=0.202) charge= 1.1790 magn= 0.3899
|
|
atom 4 (R=0.202) charge= 1.1787 magn= 0.3903
|
|
atom 5 (R=0.202) charge= 5.2601 magn= -0.0415
|
|
atom 6 (R=0.202) charge= 5.2525 magn= -0.1503
|
|
atom 7 (R=0.202) charge= 5.2747 magn= -0.0770
|
|
atom 8 (R=0.202) charge= 5.2710 magn= -0.0176
|
|
atom 9 (R=0.202) charge= 5.2747 magn= -0.0771
|
|
atom 10 (R=0.202) charge= 5.2710 magn= -0.0175
|
|
atom 11 (R=0.202) charge= 5.2526 magn= -0.1502
|
|
atom 12 (R=0.202) charge= 5.2600 magn= -0.0416
|
|
|
|
total cpu time spent up to now is 71.5 secs
|
|
|
|
End of self-consistent calculation
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0474
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0155 0.3161 0.3161 0.4998 0.8999
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6352 -0.7723 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7723 0.6352 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 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 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4998 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0155
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6078
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3327 0.3327 0.4436 0.4987
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6134 -0.7898 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7898 0.6134 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4987 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3327 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3327 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-14.8635 -12.4006 -11.8763 -11.8347 -11.2332 -10.6616 -10.5846 -10.3054
|
|
-1.9237 0.8294 0.8311 1.0553 1.0570 1.2167 1.3790 1.8231
|
|
2.9064 2.9081 2.9554 3.0418 3.0435 3.8757 3.9470 4.2959
|
|
4.2962 4.6311 4.9006 4.9008 5.0051 5.0052 5.5297 5.5297
|
|
6.0855 6.1404 7.8918 8.0651 8.5977 9.1250 9.1251 9.7285
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-12.5266 -12.0177 -11.9460 -11.3638 -10.8525 -10.6557 -10.6441 -10.4579
|
|
0.8816 0.8833 1.0404 1.0422 1.1492 1.4352 1.4929 1.6823
|
|
2.9125 2.9392 2.9409 3.0131 3.0149 3.7547 3.7624 4.2791
|
|
4.2794 4.4535 4.8774 4.8775 4.9258 4.9260 5.4323 5.4324
|
|
8.6142 9.3422 9.3423 9.7734 9.8452 10.1275 10.1277 10.8276
|
|
|
|
the Fermi energy is 6.1129 ev
|
|
|
|
! total energy = -283.22763783 Ry
|
|
estimated scf accuracy < 0.00000034 Ry
|
|
smearing contrib. (-TS) = -0.00541650 Ry
|
|
internal energy E=F+TS = -283.22222133 Ry
|
|
OSCDFT energy = 0.61447824 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
convergence has been achieved in 8 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 -0.00035295
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00035295
|
|
atom 5 type 3 force = 0.00000000 0.00000000 0.00115911
|
|
atom 6 type 3 force = 0.00000000 0.00000000 0.00019363
|
|
atom 7 type 3 force = 0.00000000 0.00000000 0.00144003
|
|
atom 8 type 3 force = 0.00000000 0.00000000 -0.00027088
|
|
atom 9 type 3 force = 0.00000000 0.00000000 -0.00144003
|
|
atom 10 type 3 force = 0.00000000 0.00000000 0.00027088
|
|
atom 11 type 3 force = 0.00000000 0.00000000 -0.00019363
|
|
atom 12 type 3 force = 0.00000000 0.00000000 -0.00115911
|
|
|
|
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 0.00000000
|
|
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 7 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 8 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 10 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 11 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 12 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.002703 Total SCF correction = 0.001669
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
Entering Dynamics: iteration = 8
|
|
|
|
<vel(dt)|acc(dt)> = 0.91781904
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
Ti -0.0000000000 -0.0000000000 0.0000000000
|
|
Ti1 1.8900000000 1.8900000000 4.7550000000
|
|
Ti -0.0000000000 1.8900000000 2.3933465260
|
|
Ti 1.8900000000 -0.0000000000 7.1166534740
|
|
O -0.0000000000 -0.0000000000 1.8632354268
|
|
O 1.8900000000 1.8900000000 6.6124102151
|
|
O -0.0000000000 1.8900000000 4.2604150957
|
|
O 1.8900000000 -0.0000000000 9.0039895946
|
|
O 1.8900000000 -0.0000000000 5.2495849043
|
|
O -0.0000000000 1.8900000000 0.5060104054
|
|
O 1.8900000000 1.8900000000 2.8975897849
|
|
O -0.0000000000 -0.0000000000 7.6467645732
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./anatase.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Generating pointlists ...
|
|
|
|
total cpu time spent up to now is 71.8 secs
|
|
|
|
per-process dynamical memory: 112.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 1; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 71.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0473
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0157 0.3161 0.3161 0.4996 0.8998
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6976 0.7165 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7165 -0.6976 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8998 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4996 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0157
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6077
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3326 0.3326 0.4435 0.4990
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6342 0.7731 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7731 -0.6342 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4990 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3326 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3326 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4435 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.1804634E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8275361E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8281902E-01
|
|
OSCDFT: convergence test of 2.1804634E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.1804634E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 72.2 secs
|
|
|
|
total energy = -283.22742743 Ry
|
|
estimated scf accuracy < 0.00075528 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 2; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 72.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.16E-06, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0455
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0139 0.3161 0.3161 0.4996 0.8998
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7161 0.6980 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6980 -0.7161 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8998 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4996 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0139
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6078
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3326 0.3326 0.4436 0.4991
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7152 0.6990 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6990 -0.7152 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4991 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3326 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3326 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4436 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.4354067E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8281902E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8289208E-01
|
|
OSCDFT: convergence test of 2.4354067E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.4354067E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 72.5 secs
|
|
|
|
total energy = -283.22667382 Ry
|
|
estimated scf accuracy < 0.07343570 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 3; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 72.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.16E-06, avg # of iterations = 6.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0505
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0190 0.3161 0.3161 0.4996 0.8998
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6200 0.7846 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7846 -0.6200 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8998 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4996 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0190
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6078
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3326 0.3326 0.4435 0.4991
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6427 -0.7661 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7661 0.6427 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4991 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3326 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3326 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4435 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.4196862E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8289208E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8296467E-01
|
|
OSCDFT: convergence test of 2.4196862E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.4196862E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 72.8 secs
|
|
|
|
total energy = -283.22760196 Ry
|
|
estimated scf accuracy < 0.00001838 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 4; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 72.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.83E-08, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0471
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0155 0.3161 0.3161 0.4997 0.8998
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6812 0.7321 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7321 -0.6812 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8998 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4997 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0155
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6081
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3326 0.3326 0.4437 0.4992
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6734 0.7392 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7392 -0.6734 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4992 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3326 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3326 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4437 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.4782238E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8296467E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8303902E-01
|
|
OSCDFT: convergence test of 2.4782238E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.4782238E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 73.2 secs
|
|
|
|
total energy = -283.22760465 Ry
|
|
estimated scf accuracy < 0.00015459 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 5; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 73.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.83E-08, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0472
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0156 0.3161 0.3161 0.4997 0.8998
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7264 0.6873 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6873 -0.7264 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8998 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4997 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0156
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6082
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3326 0.3326 0.4437 0.4992
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6046 -0.7965 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7965 0.6046 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4992 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3326 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3326 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4437 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.0214205E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8303902E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8309966E-01
|
|
OSCDFT: convergence test of 2.0214205E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.0214205E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 73.5 secs
|
|
|
|
total energy = -283.22761928 Ry
|
|
estimated scf accuracy < 0.00000460 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 80.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 6; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 73.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.08E-09, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0473
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0156 0.3161 0.3161 0.4997 0.8998
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6342 0.7732 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7732 -0.6342 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8998 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4997 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0156
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6083
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3327 0.3327 0.4437 0.4993
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6810 0.7323 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7323 -0.6810 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4993 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3327 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3327 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4437 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.6008584E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 3.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.8309966E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.8314769E-01
|
|
OSCDFT: convergence test of 1.6008584E-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 1.6008584E-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=0.202) charge= 1.0892 magn= 0.0044
|
|
atom 2 (R=0.203) charge= 1.1619 magn= 0.3194
|
|
atom 3 (R=0.202) charge= 1.1790 magn= 0.3899
|
|
atom 4 (R=0.202) charge= 1.1787 magn= 0.3903
|
|
atom 5 (R=0.202) charge= 5.2599 magn= -0.0417
|
|
atom 6 (R=0.202) charge= 5.2528 magn= -0.1502
|
|
atom 7 (R=0.202) charge= 5.2753 magn= -0.0770
|
|
atom 8 (R=0.202) charge= 5.2703 magn= -0.0175
|
|
atom 9 (R=0.202) charge= 5.2756 magn= -0.0769
|
|
atom 10 (R=0.202) charge= 5.2701 magn= -0.0174
|
|
atom 11 (R=0.202) charge= 5.2529 magn= -0.1500
|
|
atom 12 (R=0.202) charge= 5.2597 magn= -0.0417
|
|
|
|
total cpu time spent up to now is 73.8 secs
|
|
|
|
End of self-consistent calculation
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 2.0473
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0156 0.3161 0.3161 0.4997 0.8998
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5885 0.8085 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8085 -0.5885 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8998 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3161 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3161 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4997 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0156
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.6083
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.3327 0.3327 0.4437 0.4993
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6491 0.7607 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7607 -0.6491 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.4993 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.3327 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.3327 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.4437 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-14.8759 -12.4005 -11.8768 -11.8350 -11.2332 -10.6586 -10.5838 -10.3058
|
|
-1.9197 0.8286 0.8300 1.0574 1.0585 1.2176 1.3782 1.8234
|
|
2.9073 2.9087 2.9560 3.0420 3.0430 3.8760 3.9472 4.2957
|
|
4.2960 4.6314 4.9000 4.9003 5.0050 5.0054 5.5298 5.5298
|
|
6.0853 6.1404 7.8910 8.0742 8.5980 9.1239 9.1241 9.7261
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5520 PWs) bands (ev):
|
|
|
|
-12.5265 -12.0177 -11.9459 -11.3642 -10.8528 -10.6554 -10.6431 -10.4574
|
|
0.8807 0.8822 1.0425 1.0436 1.1500 1.4348 1.4932 1.6824
|
|
2.9131 2.9401 2.9415 3.0132 3.0143 3.7548 3.7630 4.2789
|
|
4.2791 4.4535 4.8768 4.8772 4.9259 4.9263 5.4324 5.4324
|
|
8.6144 9.3410 9.3412 9.7728 9.8406 10.1278 10.1278 10.8251
|
|
|
|
the Fermi energy is 6.1129 ev
|
|
|
|
! total energy = -283.22763112 Ry
|
|
estimated scf accuracy < 0.00000084 Ry
|
|
smearing contrib. (-TS) = -0.00541571 Ry
|
|
internal energy E=F+TS = -283.22221540 Ry
|
|
OSCDFT energy = 0.61483292 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 2.30 Bohr mag/cell
|
|
|
|
convergence has been achieved in 6 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 -0.00014346
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00014346
|
|
atom 5 type 3 force = 0.00000000 0.00000000 0.00054514
|
|
atom 6 type 3 force = 0.00000000 0.00000000 0.00032007
|
|
atom 7 type 3 force = 0.00000000 0.00000000 0.00031484
|
|
atom 8 type 3 force = 0.00000000 0.00000000 0.00062520
|
|
atom 9 type 3 force = 0.00000000 0.00000000 -0.00031484
|
|
atom 10 type 3 force = 0.00000000 0.00000000 -0.00062520
|
|
atom 11 type 3 force = 0.00000000 0.00000000 -0.00032007
|
|
atom 12 type 3 force = 0.00000000 0.00000000 -0.00054514
|
|
|
|
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 0.00000000
|
|
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 7 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 8 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 10 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 11 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 12 type 3 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.001349 Total SCF correction = 0.002109
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
Damped Dynamics: convergence achieved in 8 steps
|
|
|
|
End of damped dynamics calculation
|
|
|
|
Final energy = -283.2276311163 Ry
|
|
|
|
Begin final coordinates
|
|
new unit-cell volume = 916.98180 a.u.^3 ( 135.88268 Ang^3 )
|
|
density = 3.90393 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.14316475)
|
|
1.000000000 0.000000000 0.000000000
|
|
0.000000000 1.000000000 0.000000000
|
|
0.000000000 0.000000000 2.515873016
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
Ti -0.0000000000 -0.0000000000 0.0000000000
|
|
Ti1 1.8900000000 1.8900000000 4.7550000000
|
|
Ti -0.0000000000 1.8900000000 2.3933465260
|
|
Ti 1.8900000000 -0.0000000000 7.1166534740
|
|
O -0.0000000000 -0.0000000000 1.8632354268
|
|
O 1.8900000000 1.8900000000 6.6124102151
|
|
O -0.0000000000 1.8900000000 4.2604150957
|
|
O 1.8900000000 -0.0000000000 9.0039895946
|
|
O 1.8900000000 -0.0000000000 5.2495849043
|
|
O -0.0000000000 1.8900000000 0.5060104054
|
|
O 1.8900000000 1.8900000000 2.8975897849
|
|
O -0.0000000000 -0.0000000000 7.6467645732
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing all to output data dir ./anatase.save/
|
|
|
|
init_run : 0.38s CPU 0.50s WALL ( 1 calls)
|
|
electrons : 60.59s CPU 70.57s WALL ( 9 calls)
|
|
update_pot : 0.41s CPU 0.52s WALL ( 8 calls)
|
|
forces : 1.65s CPU 1.76s WALL ( 9 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.31s CPU 0.37s WALL ( 1 calls)
|
|
potinit : 0.05s CPU 0.09s WALL ( 1 calls)
|
|
hinit0 : 0.01s CPU 0.04s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 41.37s CPU 48.35s WALL ( 187 calls)
|
|
sum_band : 5.39s CPU 6.45s WALL ( 187 calls)
|
|
v_of_rho : 9.72s CPU 11.30s WALL ( 195 calls)
|
|
mix_rho : 3.19s CPU 3.46s WALL ( 187 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 1.91s CPU 2.06s WALL ( 822 calls)
|
|
init_us_2:cp : 1.90s CPU 2.06s WALL ( 822 calls)
|
|
regterg : 38.32s CPU 45.19s WALL ( 374 calls)
|
|
|
|
Called by *egterg:
|
|
rdiaghg : 2.27s CPU 2.43s WALL ( 2231 calls)
|
|
h_psi : 29.16s CPU 35.38s WALL ( 2251 calls)
|
|
g_psi : 0.06s CPU 0.06s WALL ( 1875 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 5.28s CPU 6.30s WALL ( 2251 calls)
|
|
vloc_psi : 18.60s CPU 23.13s WALL ( 2251 calls)
|
|
add_vuspsi : 3.66s CPU 4.17s WALL ( 2251 calls)
|
|
|
|
General routines
|
|
calbec : 7.07s CPU 8.22s WALL ( 5222 calls)
|
|
fft : 3.14s CPU 4.08s WALL ( 2553 calls)
|
|
ffts : 0.24s CPU 0.30s WALL ( 187 calls)
|
|
fftw : 19.55s CPU 24.47s WALL ( 52282 calls)
|
|
|
|
Parallel routines
|
|
|
|
OSCDFT routines
|
|
oscdft_init : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
oscdft_wfcO : 0.72s CPU 0.86s WALL ( 18 calls)
|
|
oscdft_ns : 0.26s CPU 0.27s WALL ( 200 calls)
|
|
oscdft_hdiag : 0.03s CPU 0.03s WALL ( 182 calls)
|
|
oscdft_hpsi : 1.32s CPU 1.47s WALL ( 2211 calls)
|
|
oscdft_force : 1.11s CPU 1.19s WALL ( 9 calls)
|
|
|
|
PWSCF : 1m 3.58s CPU 1m14.01s WALL
|
|
|
|
|
|
This run was terminated on: 0:59:21 21Oct2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|