mirror of https://gitlab.com/QEF/q-e.git
5437 lines
218 KiB
Plaintext
5437 lines
218 KiB
Plaintext
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Program PWSCF v.7.2 starts on 19Oct2023 at 4:11:48
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Git branch: oscdft_unify_calbec_reboot
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Last git commit: f0d5c9d0f559bcfc1f89133dacc61ed06192ba3c-dirty
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Last git commit date: Wed Oct 18 12:50:11 2023 +0200
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Last git commit subject: Update stres_hub with the new calbec
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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 & OpenMP), running on 8 processor cores
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Number of MPI processes: 8
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Threads/MPI process: 1
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MPI processes distributed on 1 nodes
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5206 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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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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gamma-point specific algorithms are used
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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 120 59 14 7188 2529 306
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Max 122 62 16 7206 2554 320
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Sum 973 489 121 57589 20319 2519
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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 = 97.00
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number of Kohn-Sham states= 59
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 240.0000 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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Exchange-correlation= SLA PW PBE PBE
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( 1 4 3 4 0 0 0)
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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/projects/q-e/test-suite/..//pseudo/Ti.pbe-sp-van_ak.UPF
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MD5 check sum: 86c7352f6111e58f0e15d2572cfb5481
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Pseudo is Ultrasoft, Zval = 12.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 851 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
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1.000 1.000
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PseudoPot. # 2 for Ti read from file:
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/home/calvin/projects/q-e/test-suite/..//pseudo/Ti.pbe-sp-van_ak.UPF
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MD5 check sum: 86c7352f6111e58f0e15d2572cfb5481
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Pseudo is Ultrasoft, Zval = 12.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 851 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000
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1.000 1.000
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PseudoPot. # 3 for O read from file:
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/home/calvin/projects/q-e/test-suite/..//pseudo/O.pbe-van_ak.UPF
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MD5 check sum: 78c19812648e8988a0fe644b0f25305e
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 737 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
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atomic species valence mass pseudopotential
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Ti 12.00 47.86700 Ti( 1.00)
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Ti1 12.00 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: 28795 G-vectors FFT dimensions: ( 36, 36, 90)
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Smooth grid: 10160 G-vectors FFT dimensions: ( 25, 25, 64)
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Estimated max dynamical RAM per process > 20.47 MB
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Estimated total dynamical RAM > 163.76 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: 3S (n = 3; l = 0)
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OSCDFT DEBUG: |- 2: 3P (n = 3; l = 1)
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OSCDFT DEBUG: |- 3: 4S (n = 4; l = 0)
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OSCDFT DEBUG: |- 4: 3D (n = 3; l = 2)
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OSCDFT DEBUG: nt: 2; psd: Ti
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OSCDFT DEBUG: |- 1: 3S (n = 3; l = 0)
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OSCDFT DEBUG: |- 2: 3P (n = 3; l = 1)
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OSCDFT DEBUG: |- 3: 4S (n = 4; l = 0)
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OSCDFT DEBUG: |- 4: 3D (n = 3; l = 2)
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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: ==========================
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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: 4.9000000E+01; NELDW: 4.8000000E+01; NBND: 59
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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 91.9998, renormalised to 97.0000
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Starting wfcs are 72 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: 15
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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): 15 15
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OSCDFT DEBUG: |-source( 2): 15 15
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OSCDFT DEBUG: |-source( 3): 15 15
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OSCDFT DEBUG: |-source( 4): 15 15
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OSCDFT DEBUG: |-source( 5): 15 15
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OSCDFT DEBUG: |-source( 6): 15 15
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OSCDFT DEBUG: |-source( 7): 15 15
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OSCDFT DEBUG: |-source( 8): 15 15
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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): 15
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OSCDFT DEBUG: |-source( 2): 15
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OSCDFT DEBUG: |-source( 3): 15
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OSCDFT DEBUG: |-source( 4): 15
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OSCDFT DEBUG: |-source( 5): 15
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OSCDFT DEBUG: |-source( 6): 15
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OSCDFT DEBUG: |-source( 7): 15
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OSCDFT DEBUG: |-source( 8): 15
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total cpu time spent up to now is 0.3 secs
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per-process dynamical memory: 97.0 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 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 = 3.0
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total cpu time spent up to now is 0.6 secs
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total energy = -722.46697068 Ry
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estimated scf accuracy < 3.32351522 Ry
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total magnetization = 0.78 Bohr mag/cell
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absolute magnetization = 0.91 Bohr mag/cell
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iteration # 2 ecut= 30.00 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 = 3.43E-03, 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 = -722.47110670 Ry
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estimated scf accuracy < 0.99027659 Ry
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total magnetization = 0.14 Bohr mag/cell
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absolute magnetization = 0.36 Bohr mag/cell
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iteration # 3 ecut= 30.00 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 = 1.02E-03, avg # of iterations = 5.5
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total cpu time spent up to now is 1.3 secs
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total energy = -722.68146663 Ry
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estimated scf accuracy < 1.04180879 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.23 Bohr mag/cell
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iteration # 4 ecut= 30.00 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 = 1.02E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 1.6 secs
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total energy = -722.70974200 Ry
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estimated scf accuracy < 0.31343891 Ry
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total magnetization = 0.49 Bohr mag/cell
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absolute magnetization = 0.69 Bohr mag/cell
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iteration # 5 ecut= 30.00 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 = 3.23E-04, avg # of iterations = 1.5
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total cpu time spent up to now is 1.9 secs
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total energy = -722.67644973 Ry
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estimated scf accuracy < 0.12471819 Ry
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total magnetization = 0.66 Bohr mag/cell
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absolute magnetization = 0.86 Bohr mag/cell
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iteration # 6 ecut= 30.00 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 1.9 secs
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Davidson diagonalization with overlap
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ethr = 1.29E-04, avg # of iterations = 7.0
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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]: 1.2863
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OSCDFT: eigenvalue
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OSCDFT: 0.0082 0.2851 0.2851 0.3227 0.3853
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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 0.6619 0.7496 -0.0000 -0.0000
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OSCDFT: -0.0000 0.7496 -0.6619 -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: 0.3853 -0.0000 -0.0000 0.0000 0.0000
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OSCDFT: -0.0000 0.2851 -0.0000 0.0000 0.0000
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OSCDFT: -0.0000 -0.0000 0.2851 0.0000 0.0000
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OSCDFT: 0.0000 0.0000 0.0000 0.3227 -0.0000
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OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0082
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OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.2018
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OSCDFT: eigenvalue
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OSCDFT: 0.0003 0.2605 0.2605 0.3109 0.3696
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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 -0.6649 -0.7470 -0.0000 -0.0000
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OSCDFT: -0.0000 -0.7470 0.6649 -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: 0.3696 -0.0000 -0.0000 0.0000 0.0000
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OSCDFT: -0.0000 0.2605 -0.0000 0.0000 0.0000
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OSCDFT: -0.0000 -0.0000 0.2605 0.0000 0.0000
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OSCDFT: 0.0000 0.0000 0.0000 0.3109 -0.0000
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OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0003
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OSCDFT: gradient
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OSCDFT: -5.9054694E-01
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OSCDFT: global_start_index mask
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OSCDFT: 1.0000000E+00
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OSCDFT: gamma: 5.0000000E-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: -2.9527347E-01
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OSCDFT: convergence test of 5.9054694E-01 vs. inner convergence threshold of 5.0000000E-01
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OSCDFT: inner convergence test: FAILED
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OSCDFT: oscdft loop # 2
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total cpu time spent up to now is 2.0 secs
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Davidson diagonalization with overlap
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ethr = 1.29E-04, avg # of iterations = 6.0
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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]: 1.4733
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OSCDFT: eigenvalue
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OSCDFT: 0.0082 0.2851 0.2851 0.3200 0.5749
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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 0.6109 0.7917 0.0000 0.0000
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OSCDFT: -0.0000 0.7917 -0.6109 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: 0.5749 -0.0000 -0.0000 0.0000 0.0000
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OSCDFT: -0.0000 0.2851 -0.0000 0.0000 0.0000
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OSCDFT: -0.0000 -0.0000 0.2851 0.0000 0.0000
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OSCDFT: 0.0000 0.0000 0.0000 0.3200 -0.0000
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OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0082
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OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1995
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OSCDFT: eigenvalue
|
|
OSCDFT: 0.0003 0.2606 0.2606 0.3089 0.3691
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6329 -0.7742 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7742 0.6329 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3691 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2606 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2606 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3089 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0003
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.0091008E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -2.9527347E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -4.9572851E-01
|
|
OSCDFT: convergence test of 4.0091008E-01 vs. inner convergence threshold of 5.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -722.36620110 Ry
|
|
estimated scf accuracy < 0.77530244 Ry
|
|
|
|
total magnetization = 0.38 Bohr mag/cell
|
|
absolute magnetization = 0.85 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 7; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-04, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7111
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.1276 0.2830 0.2830 0.3184 0.6991
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6523 -0.7579 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7579 0.6523 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.6991 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2830 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2830 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3184 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.1276
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.2019
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0070 0.2595 0.2595 0.3080 0.3679
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6445 -0.7646 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7646 0.6445 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3679 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2595 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2595 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3080 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0070
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.7669866E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -4.9572851E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -6.3407784E-01
|
|
OSCDFT: convergence test of 2.7669866E-01 vs. inner convergence threshold of 4.5000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -722.36574414 Ry
|
|
estimated scf accuracy < 0.14507782 Ry
|
|
|
|
total magnetization = 0.74 Bohr mag/cell
|
|
absolute magnetization = 1.40 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 8; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-04, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8435
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.1839 0.2804 0.2804 0.3178 0.7810
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6019 -0.7986 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7986 0.6019 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.7810 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2804 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2804 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3178 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.1839
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1945
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0053 0.2581 0.2581 0.3070 0.3660
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.7044 -0.7098 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7098 0.7044 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3660 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2581 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2581 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3070 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0053
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.9476653E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -6.3407784E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.3146110E-01
|
|
OSCDFT: convergence test of 1.9476653E-01 vs. inner convergence threshold of 4.0500000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -722.37572822 Ry
|
|
estimated scf accuracy < 0.08228340 Ry
|
|
|
|
total magnetization = 0.93 Bohr mag/cell
|
|
absolute magnetization = 1.58 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 9; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.48E-05, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8979
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0354 0.2802 0.2802 0.3171 0.9850
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.5756 -0.8178 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.8178 0.5756 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9850 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2802 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2802 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3171 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0354
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1893
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0014 0.2578 0.2578 0.3066 0.3656
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6293 -0.7771 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7771 0.6293 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3656 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2578 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2578 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3066 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0014
|
|
OSCDFT: gradient
|
|
OSCDFT: 9.2407138E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.3146110E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.2684075E-01
|
|
OSCDFT: convergence test of 9.2407138E-03 vs. inner convergence threshold of 3.6450000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -722.46676930 Ry
|
|
estimated scf accuracy < 0.25138076 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.16 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 10; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.48E-05, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8852
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0442 0.2785 0.2785 0.3164 0.9676
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6647 -0.7471 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7471 0.6647 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9676 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2785 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2785 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3164 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0442
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1813
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2563 0.2563 0.3058 0.3629
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6205 -0.7842 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7842 0.6205 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3629 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2563 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2563 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3058 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -8.2031419E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.2684075E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.3094232E-01
|
|
OSCDFT: convergence test of 8.2031419E-03 vs. inner convergence threshold of 3.2805000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -722.44537423 Ry
|
|
estimated scf accuracy < 0.21301573 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.21 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 11; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.48E-05, avg # of iterations = 2.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7474
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0242 0.2662 0.2662 0.3148 0.8760
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6510 -0.7590 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7590 0.6510 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8760 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2662 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2662 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3148 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0242
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1471
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2464 0.2464 0.3025 0.3519
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6846 0.7289 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7289 -0.6846 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3519 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2464 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2464 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3025 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.9789944E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.3094232E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -7.8083729E-01
|
|
OSCDFT: convergence test of 9.9789944E-02 vs. inner convergence threshold of 2.9524500E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
total energy = -722.39934716 Ry
|
|
estimated scf accuracy < 0.07790573 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.74 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 12; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.03E-05, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7308
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0532 0.2544 0.2544 0.3106 0.8582
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6841 -0.7293 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7293 0.6841 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.8582 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2544 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2544 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3106 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0532
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1027
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2374 0.2374 0.2973 0.3307
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6573 0.7537 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7537 -0.6573 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3307 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2374 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2374 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2973 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.1764515E-01
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -7.8083729E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.3965986E-01
|
|
OSCDFT: convergence test of 1.1764515E-01 vs. inner convergence threshold of 2.6572050E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
total energy = -722.39930947 Ry
|
|
estimated scf accuracy < 0.10606123 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.63 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 13; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 4.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.03E-05, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7967
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0329 0.2561 0.2561 0.3106 0.9409
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6554 -0.7553 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7553 0.6554 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9409 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2561 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2561 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3106 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0329
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1087
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2400 0.2400 0.2973 0.3314
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6953 0.7187 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7187 -0.6953 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3314 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2400 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2400 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2973 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.4866093E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.3965986E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5709291E-01
|
|
OSCDFT: convergence test of 3.4866093E-02 vs. inner convergence threshold of 2.3914845E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
total energy = -722.44021933 Ry
|
|
estimated scf accuracy < 0.21329909 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.36 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 14; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.03E-05, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8398
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0230 0.2602 0.2602 0.3110 0.9854
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6572 -0.7537 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7537 0.6572 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9854 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2602 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2602 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3110 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0230
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1188
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2428 0.2428 0.2974 0.3358
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6553 0.7554 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7554 -0.6553 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3358 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2428 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2428 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2974 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 9.6427529E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5709291E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.5227153E-01
|
|
OSCDFT: convergence test of 9.6427529E-03 vs. inner convergence threshold of 2.1523361E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
total energy = -722.46385849 Ry
|
|
estimated scf accuracy < 0.26923986 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.24 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 15; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.03E-05, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8509
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0103 0.2608 0.2608 0.3117 1.0073
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7112 0.7030 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7030 -0.7112 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 1.0073 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2608 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2608 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3117 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0103
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1217
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2438 0.2438 0.2978 0.3362
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6529 0.7575 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7575 -0.6529 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3362 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2438 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2438 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2978 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 3.1523168E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.5227153E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.3650995E-01
|
|
OSCDFT: convergence test of 3.1523168E-02 vs. inner convergence threshold of 1.9371024E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
total energy = -722.47761210 Ry
|
|
estimated scf accuracy < 0.24255776 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.32 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 16; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 5.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.03E-05, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8593
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0247 0.2647 0.2647 0.3135 0.9916
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.7528 -0.6583 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.6583 0.7528 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9916 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2647 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2647 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3135 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0247
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1341
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2479 0.2479 0.2989 0.3393
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6575 0.7534 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7534 -0.6575 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3393 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2479 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2479 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 1.5841773E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.3650995E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.2858906E-01
|
|
OSCDFT: convergence test of 1.5841773E-02 vs. inner convergence threshold of 1.7433922E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
total energy = -722.46769520 Ry
|
|
estimated scf accuracy < 0.24629305 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.33 Bohr mag/cell
|
|
|
|
iteration # 17 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 17; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 5.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.03E-05, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8582
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0256 0.2652 0.2652 0.3134 0.9888
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6466 -0.7628 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7628 0.6466 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9888 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2652 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2652 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3134 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0256
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1327
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2476 0.2476 0.2987 0.3388
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.5928 0.8054 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.8054 -0.5928 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3388 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2476 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2476 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2987 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 1.2965747E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.2858906E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.2210619E-01
|
|
OSCDFT: convergence test of 1.2965747E-02 vs. inner convergence threshold of 1.5690530E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
total energy = -722.46081485 Ry
|
|
estimated scf accuracy < 0.23592218 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.36 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 18; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.03E-05, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8519
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0222 0.2646 0.2646 0.3135 0.9870
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.5746 -0.8184 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.8184 0.5746 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9870 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2646 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2646 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3135 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0222
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1263
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2461 0.2461 0.2983 0.3358
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6655 0.7464 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7464 -0.6655 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3358 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2461 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2461 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2983 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 1.1188675E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.2210619E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.1651185E-01
|
|
OSCDFT: convergence test of 1.1188675E-02 vs. inner convergence threshold of 1.4121477E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
total energy = -722.45868455 Ry
|
|
estimated scf accuracy < 0.17956545 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.48 Bohr mag/cell
|
|
|
|
iteration # 19 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 19; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 6.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.03E-05, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8436
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0263 0.2644 0.2644 0.3142 0.9743
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.5742 -0.8187 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.8187 0.5742 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9743 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2644 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2644 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3142 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0263
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1246
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2459 0.2459 0.2984 0.3344
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6617 0.7498 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7498 -0.6617 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3344 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2459 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2459 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2984 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.4753236E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.1651185E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.1724951E-01
|
|
OSCDFT: convergence test of 1.4753236E-03 vs. inner convergence threshold of 1.2709329E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
total energy = -722.44812236 Ry
|
|
estimated scf accuracy < 0.12953016 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.58 Bohr mag/cell
|
|
|
|
iteration # 20 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 20; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.03E-05, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7905
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0360 0.2626 0.2626 0.3144 0.9149
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.7103 -0.7039 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7039 0.7103 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9149 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2626 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2626 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3144 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0360
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1170
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2434 0.2434 0.2983 0.3319
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6705 0.7420 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7420 -0.6705 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3319 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2434 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2434 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2983 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.0880260E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.1724951E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.4768964E-01
|
|
OSCDFT: convergence test of 6.0880260E-02 vs. inner convergence threshold of 1.1438396E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
total energy = -722.41669610 Ry
|
|
estimated scf accuracy < 0.04242694 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.80 Bohr mag/cell
|
|
|
|
iteration # 21 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 21; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 6.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.37E-05, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7811
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0230 0.2587 0.2587 0.3150 0.9258
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.7145 -0.6996 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.6996 0.7145 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9258 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2587 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2587 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3150 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0230
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1039
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2392 0.2392 0.2984 0.3270
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7091 0.7051 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7051 -0.7091 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3270 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2392 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2392 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2984 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -5.0047148E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.4768964E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -8.7271322E-01
|
|
OSCDFT: convergence test of 5.0047148E-02 vs. inner convergence threshold of 1.0294557E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, decreasing multiplier conv_thr
|
|
|
|
total cpu time spent up to now is 6.8 secs
|
|
|
|
total energy = -722.42089228 Ry
|
|
estimated scf accuracy < 0.00700665 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.96 Bohr mag/cell
|
|
|
|
iteration # 22 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 22; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 6.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.22E-06, avg # of iterations = 7.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7527
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0209 0.2539 0.2539 0.3150 0.9091
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6087 -0.7934 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7934 0.6087 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9091 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2539 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2539 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3150 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0209
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0956
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2360 0.2360 0.2983 0.3251
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6375 -0.7704 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7704 0.6375 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3251 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2360 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2360 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2983 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.6697580E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -8.7271322E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -9.0606201E-01
|
|
OSCDFT: convergence test of 6.6697580E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 6.6697580E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
total energy = -722.41072872 Ry
|
|
estimated scf accuracy < 0.00791259 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.93 Bohr mag/cell
|
|
|
|
iteration # 23 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 23; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.22E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7646
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0227 0.2533 0.2533 0.3151 0.9203
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6897 -0.7241 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7241 0.6897 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9203 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2533 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2533 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3151 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0227
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0933
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2356 0.2356 0.2984 0.3238
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6438 0.7652 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7652 -0.6438 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3238 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2356 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2356 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2984 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -5.5516868E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -9.0606201E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -9.3382044E-01
|
|
OSCDFT: convergence test of 5.5516868E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 5.5516868E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
total energy = -722.41483366 Ry
|
|
estimated scf accuracy < 0.01936138 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.84 Bohr mag/cell
|
|
|
|
iteration # 24 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 24; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.22E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7961
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0134 0.2532 0.2532 0.3150 0.9614
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.7648 -0.6443 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.6443 0.7648 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9614 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2532 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2532 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3150 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0134
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0924
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2353 0.2353 0.2983 0.3235
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6759 0.7370 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7370 -0.6759 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3235 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2353 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2353 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2983 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.4441951E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -9.3382044E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -9.4104141E-01
|
|
OSCDFT: convergence test of 1.4441951E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 1.4441951E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
total energy = -722.43587163 Ry
|
|
estimated scf accuracy < 0.03379884 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.73 Bohr mag/cell
|
|
|
|
iteration # 25 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 25; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.22E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8000
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0178 0.2541 0.2541 0.3152 0.9589
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6577 -0.7533 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7533 0.6577 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9589 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2541 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2541 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3152 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0178
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0962
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2368 0.2368 0.2985 0.3241
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6734 0.7393 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7393 -0.6734 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3241 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2368 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2368 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2985 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.6869833E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -9.4104141E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -9.4947633E-01
|
|
OSCDFT: convergence test of 1.6869833E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 1.6869833E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 8.1 secs
|
|
|
|
total energy = -722.43611535 Ry
|
|
estimated scf accuracy < 0.08964003 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.54 Bohr mag/cell
|
|
|
|
iteration # 26 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 26; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 8.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.22E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8235
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0124 0.2553 0.2553 0.3155 0.9851
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6511 -0.7590 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7590 0.6511 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9851 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2553 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2553 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3155 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0124
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1006
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2383 0.2383 0.2990 0.3251
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6205 -0.7842 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7842 0.6205 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3251 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2383 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2383 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2990 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 9.2973819E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -9.4947633E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -9.4482764E-01
|
|
OSCDFT: convergence test of 9.2973819E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 9.2973819E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 8.4 secs
|
|
|
|
total energy = -722.44752289 Ry
|
|
estimated scf accuracy < 0.11803562 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.47 Bohr mag/cell
|
|
|
|
iteration # 27 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 27; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 8.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.22E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8280
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0085 0.2550 0.2550 0.3154 0.9941
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.5752 -0.8180 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.8180 0.5752 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9941 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2550 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2550 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3154 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0085
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0985
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2375 0.2375 0.2988 0.3247
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6449 0.7643 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7643 -0.6449 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3247 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2375 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2375 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2988 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 1.8264697E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -9.4482764E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -9.3569529E-01
|
|
OSCDFT: convergence test of 1.8264697E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 1.8264697E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 8.7 secs
|
|
|
|
total energy = -722.45360610 Ry
|
|
estimated scf accuracy < 0.08916284 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.55 Bohr mag/cell
|
|
|
|
iteration # 28 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 28; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 8.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.22E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8239
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0126 0.2558 0.2558 0.3157 0.9839
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.5608 -0.8280 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.8280 0.5608 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9839 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2558 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2558 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3157 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0126
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1023
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2388 0.2388 0.2993 0.3254
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7261 0.6876 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.6876 -0.7261 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3254 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2388 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2388 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2993 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 8.1045020E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -9.3569529E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -9.3164304E-01
|
|
OSCDFT: convergence test of 8.1045020E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 8.1045020E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 9.0 secs
|
|
|
|
total energy = -722.44805496 Ry
|
|
estimated scf accuracy < 0.10552235 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.50 Bohr mag/cell
|
|
|
|
iteration # 29 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 29; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 9.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.22E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8257
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0100 0.2558 0.2558 0.3157 0.9885
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6172 0.7868 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7868 -0.6172 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9885 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2558 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2558 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3157 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0100
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1014
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2384 0.2384 0.2993 0.3254
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6734 0.7393 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7393 -0.6734 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3254 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2384 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2384 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2993 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 1.2691557E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -9.3164304E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -9.2529726E-01
|
|
OSCDFT: convergence test of 1.2691557E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 1.2691557E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 9.2 secs
|
|
|
|
total energy = -722.45116798 Ry
|
|
estimated scf accuracy < 0.08942158 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.53 Bohr mag/cell
|
|
|
|
iteration # 30 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 30; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 9.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.22E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8249
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0125 0.2565 0.2565 0.3160 0.9834
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.5763 -0.8172 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.8172 0.5763 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9834 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2565 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2565 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3160 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0125
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1045
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2393 0.2393 0.2996 0.3262
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6162 -0.7876 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7876 0.6162 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3262 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2393 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2393 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2996 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 7.6236474E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -9.2529726E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -9.2148544E-01
|
|
OSCDFT: convergence test of 7.6236474E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 7.6236474E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 9.6 secs
|
|
|
|
total energy = -722.44838192 Ry
|
|
estimated scf accuracy < 0.09936607 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.51 Bohr mag/cell
|
|
|
|
iteration # 31 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 31; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 9.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.22E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.8258
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0117 0.2565 0.2565 0.3160 0.9852
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6847 0.7288 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7288 -0.6847 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9852 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2565 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2565 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3160 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0117
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.1047
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2393 0.2393 0.2996 0.3264
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6802 0.7330 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7330 -0.6802 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3264 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2393 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2393 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2996 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 9.4045466E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -9.2148544E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -9.1678317E-01
|
|
OSCDFT: convergence test of 9.4045466E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 9.4045466E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 9.9 secs
|
|
|
|
total energy = -722.44336583 Ry
|
|
estimated scf accuracy < 0.08762075 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.53 Bohr mag/cell
|
|
|
|
iteration # 32 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 32; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 9.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.22E-06, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7579
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0161 0.2540 0.2540 0.3153 0.9186
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.7146 -0.6995 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.6995 0.7146 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9186 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2540 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2540 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3153 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0161
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0929
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2350 0.2350 0.2989 0.3240
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6719 0.7407 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7407 -0.6719 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3240 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2350 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2350 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2989 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -5.7217417E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -9.1678317E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -9.4539187E-01
|
|
OSCDFT: convergence test of 5.7217417E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 5.7217417E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 10.2 secs
|
|
|
|
total energy = -722.41305574 Ry
|
|
estimated scf accuracy < 0.00385062 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.88 Bohr mag/cell
|
|
|
|
iteration # 33 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 33; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 10.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.97E-06, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7683
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0163 0.2530 0.2530 0.3145 0.9316
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6847 -0.7289 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7289 0.6847 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9316 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2530 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2530 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3145 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0163
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0894
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2341 0.2341 0.2984 0.3228
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6600 0.7513 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7513 -0.6600 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3228 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2341 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2341 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2984 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.4246242E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -9.4539187E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -9.6751500E-01
|
|
OSCDFT: convergence test of 4.4246242E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 4.4246242E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 10.5 secs
|
|
|
|
total energy = -722.41780174 Ry
|
|
estimated scf accuracy < 0.01383294 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.76 Bohr mag/cell
|
|
|
|
iteration # 34 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 34; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 10.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.97E-06, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7729
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0095 0.2508 0.2508 0.3119 0.9499
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6784 0.7347 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7347 -0.6784 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9499 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2508 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2508 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3119 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0095
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0805
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2313 0.2313 0.2967 0.3212
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6092 -0.7930 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7930 0.6092 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3212 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2313 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2313 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2967 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.5876450E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -9.6751500E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -9.8045322E-01
|
|
OSCDFT: convergence test of 2.5876450E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.5876450E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 10.8 secs
|
|
|
|
total energy = -722.42548580 Ry
|
|
estimated scf accuracy < 0.00995181 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.76 Bohr mag/cell
|
|
|
|
iteration # 35 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 35; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 10.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.97E-06, avg # of iterations = 6.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7521
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0079 0.2416 0.2416 0.3108 0.9503
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.5919 0.8060 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.8060 -0.5919 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9503 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2416 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2416 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3108 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0079
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0611
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2247 0.2247 0.2954 0.3162
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6644 0.7474 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7474 -0.6644 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3162 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2247 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2247 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2954 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.5528705E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -9.8045322E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -9.9321757E-01
|
|
OSCDFT: convergence test of 2.5528705E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.5528705E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 11.1 secs
|
|
|
|
total energy = -722.42582114 Ry
|
|
estimated scf accuracy < 0.00353307 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.88 Bohr mag/cell
|
|
|
|
iteration # 36 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 36; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 11.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.64E-06, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7404
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0116 0.2421 0.2421 0.3106 0.9339
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6572 0.7537 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7537 -0.6572 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9339 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2421 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2421 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3106 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0116
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0646
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2261 0.2261 0.2955 0.3169
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6612 0.7502 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7502 -0.6612 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3169 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2261 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2261 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2955 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.1929213E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -9.9321757E-01
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.0141822E+00
|
|
OSCDFT: convergence test of 4.1929213E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 4.1929213E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 11.4 secs
|
|
|
|
total energy = -722.41789615 Ry
|
|
estimated scf accuracy < 0.00249135 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.74 Bohr mag/cell
|
|
|
|
iteration # 37 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 37; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 11.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.57E-06, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7770
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0092 0.2457 0.2457 0.3117 0.9649
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6688 0.7435 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7435 -0.6688 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9649 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2457 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2457 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3117 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0092
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0750
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2298 0.2298 0.2966 0.3189
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6656 0.7463 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7463 -0.6656 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3189 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2298 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2298 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2966 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.0945750E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.0141822E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.0196551E+00
|
|
OSCDFT: convergence test of 1.0945750E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 1.0945750E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 11.7 secs
|
|
|
|
total energy = -722.43126955 Ry
|
|
estimated scf accuracy < 0.02488550 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.56 Bohr mag/cell
|
|
|
|
iteration # 38 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 38; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 11.7 secs
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 2.57E-06, avg # of iterations = 11.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7521
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0098 0.2444 0.2444 0.3113 0.9423
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7277 0.6859 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.6859 -0.7277 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9423 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2444 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2444 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3113 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0098
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0682
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2273 0.2273 0.2962 0.3174
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5723 -0.8201 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8201 0.5723 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3174 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2273 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2273 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2962 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.3468237E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.0196551E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.0363892E+00
|
|
OSCDFT: convergence test of 3.3468237E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.3468237E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 12.1 secs
|
|
|
|
total energy = -722.42093186 Ry
|
|
estimated scf accuracy < 0.00063988 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.72 Bohr mag/cell
|
|
|
|
iteration # 39 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 39; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 12.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.60E-07, avg # of iterations = 6.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7537
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0077 0.2410 0.2410 0.3090 0.9551
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6285 0.7778 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7778 -0.6285 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9551 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2410 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2410 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3090 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0077
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0601
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2249 0.2249 0.2949 0.3155
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5888 -0.8083 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8083 0.5888 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3155 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2249 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2249 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2949 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.0718147E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.0363892E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.0467482E+00
|
|
OSCDFT: convergence test of 2.0718147E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.0718147E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 12.5 secs
|
|
|
|
total energy = -722.42693406 Ry
|
|
estimated scf accuracy < 0.00028596 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.71 Bohr mag/cell
|
|
|
|
iteration # 40 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 40; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 12.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.95E-07, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7637
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0070 0.2411 0.2411 0.3090 0.9655
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6804 -0.7329 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7329 0.6804 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9655 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2411 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2411 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3090 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0070
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0601
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2248 0.2248 0.2949 0.3156
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6581 0.7529 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7529 -0.6581 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3156 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2248 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2248 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2949 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.0337165E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.0467482E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.0519168E+00
|
|
OSCDFT: convergence test of 1.0337165E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 1.0337165E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 12.8 secs
|
|
|
|
total energy = -722.43154065 Ry
|
|
estimated scf accuracy < 0.00443335 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.63 Bohr mag/cell
|
|
|
|
iteration # 41 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 41; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 12.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.95E-07, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7462
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0069 0.2380 0.2380 0.3078 0.9555
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6640 0.7477 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7477 -0.6640 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9555 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2380 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2380 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3078 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0069
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0522
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2221 0.2221 0.2940 0.3141
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6600 0.7513 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7513 -0.6600 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3141 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2221 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2221 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2940 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.0258433E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.0519168E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.0620460E+00
|
|
OSCDFT: convergence test of 2.0258433E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.0258433E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 13.1 secs
|
|
|
|
total energy = -722.42685256 Ry
|
|
estimated scf accuracy < 0.00008186 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.70 Bohr mag/cell
|
|
|
|
iteration # 42 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 42; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 13.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.44E-08, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7568
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0061 0.2381 0.2381 0.3078 0.9668
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.5865 0.8099 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.8099 -0.5865 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9668 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2381 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2381 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3078 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0061
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0523
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2221 0.2221 0.2940 0.3142
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6738 0.7390 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7390 -0.6738 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3142 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2221 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2221 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2940 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.0383138E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.0620460E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.0665652E+00
|
|
OSCDFT: convergence test of 9.0383138E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 9.0383138E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 13.4 secs
|
|
|
|
total energy = -722.43210786 Ry
|
|
estimated scf accuracy < 0.00082610 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.65 Bohr mag/cell
|
|
|
|
iteration # 43 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 43; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 13.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.44E-08, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7499
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0063 0.2376 0.2376 0.3076 0.9608
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7007 0.7134 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7134 -0.7007 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9608 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2376 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2376 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3076 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0063
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0509
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2217 0.2217 0.2938 0.3137
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6518 0.7584 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7584 -0.6518 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3137 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2217 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2217 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2938 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.4975083E-02
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.0665652E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.0740527E+00
|
|
OSCDFT: convergence test of 1.4975083E-02 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 1.4975083E-02 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 13.7 secs
|
|
|
|
total energy = -722.42921276 Ry
|
|
estimated scf accuracy < 0.00005402 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.68 Bohr mag/cell
|
|
|
|
iteration # 44 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 44; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 13.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.57E-08, avg # of iterations = 1.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7551
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0059 0.2376 0.2376 0.3076 0.9664
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6217 0.7832 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7832 -0.6217 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9664 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2376 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2376 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3076 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0059
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0510
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2217 0.2217 0.2938 0.3137
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6342 -0.7732 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7732 0.6342 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3137 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2217 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2217 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2938 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.4481627E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.0740527E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.0787768E+00
|
|
OSCDFT: convergence test of 9.4481627E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 9.4481627E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 14.0 secs
|
|
|
|
total energy = -722.43180302 Ry
|
|
estimated scf accuracy < 0.00021599 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.64 Bohr mag/cell
|
|
|
|
iteration # 45 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 45; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 14.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.57E-08, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7542
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0058 0.2373 0.2373 0.3075 0.9664
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.5730 0.8196 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.8196 -0.5730 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9664 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2373 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2373 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3075 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0058
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0502
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2214 0.2214 0.2938 0.3136
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6121 -0.7907 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7907 0.6121 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3136 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2214 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2214 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2938 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.4064126E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.0787768E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.0834800E+00
|
|
OSCDFT: convergence test of 9.4064126E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 9.4064126E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 14.3 secs
|
|
|
|
total energy = -722.43177399 Ry
|
|
estimated scf accuracy < 0.00004540 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.65 Bohr mag/cell
|
|
|
|
iteration # 46 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 46; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 14.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.68E-08, avg # of iterations = 3.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7530
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0057 0.2370 0.2370 0.3073 0.9661
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7432 0.6691 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.6691 -0.7432 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9661 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2370 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2370 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3073 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0057
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0491
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2211 0.2211 0.2937 0.3132
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6598 0.7514 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7514 -0.6598 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3132 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2211 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2211 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2937 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.6966608E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.0834800E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.0883284E+00
|
|
OSCDFT: convergence test of 9.6966608E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 9.6966608E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 14.7 secs
|
|
|
|
total energy = -722.43159103 Ry
|
|
estimated scf accuracy < 0.00000060 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.65 Bohr mag/cell
|
|
|
|
iteration # 47 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 47; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 14.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 7.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7520
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0057 0.2365 0.2365 0.3072 0.9661
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.5742 -0.8187 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.8187 0.5742 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9661 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2365 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2365 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3072 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0057
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0480
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2207 0.2207 0.2935 0.3131
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6803 0.7330 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7330 -0.6803 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3131 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2207 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2207 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2935 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.7028131E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.0883284E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.0931798E+00
|
|
OSCDFT: convergence test of 9.7028131E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 9.7028131E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 15.0 secs
|
|
|
|
total energy = -722.43154150 Ry
|
|
estimated scf accuracy < 0.00007879 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.63 Bohr mag/cell
|
|
|
|
iteration # 48 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 48; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 15.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7538
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0055 0.2364 0.2364 0.3071 0.9685
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6212 0.7837 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7837 -0.6212 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9685 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2364 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2364 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3071 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0055
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0475
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2205 0.2205 0.2935 0.3130
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6467 0.7627 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7627 -0.6467 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3130 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2205 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2205 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2935 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -7.2693642E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.0931798E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.0968145E+00
|
|
OSCDFT: convergence test of 7.2693642E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 7.2693642E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 15.4 secs
|
|
|
|
total energy = -722.43268715 Ry
|
|
estimated scf accuracy < 0.00013673 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.62 Bohr mag/cell
|
|
|
|
iteration # 49 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 49; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 15.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 6.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7543
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0053 0.2361 0.2361 0.3070 0.9698
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6694 0.7429 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7429 -0.6694 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9698 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2361 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2361 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3070 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0053
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0468
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2203 0.2203 0.2934 0.3128
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.7002 0.7139 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7139 -0.7002 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3128 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2203 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2203 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2934 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -5.9804575E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.0968145E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.0998047E+00
|
|
OSCDFT: convergence test of 5.9804575E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 5.9804575E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 15.8 secs
|
|
|
|
total energy = -722.43329273 Ry
|
|
estimated scf accuracy < 0.00010616 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.62 Bohr mag/cell
|
|
|
|
iteration # 50 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 50; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 15.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 4.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7546
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0052 0.2360 0.2360 0.3070 0.9703
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7153 0.6988 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.6988 -0.7153 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9703 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2360 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2360 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3070 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0052
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0467
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2203 0.2203 0.2934 0.3128
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6148 -0.7887 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7887 0.6148 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3128 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2203 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2203 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2934 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -5.4684748E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.0998047E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1025389E+00
|
|
OSCDFT: convergence test of 5.4684748E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 5.4684748E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 16.1 secs
|
|
|
|
total energy = -722.43352341 Ry
|
|
estimated scf accuracy < 0.00018749 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.61 Bohr mag/cell
|
|
|
|
iteration # 51 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 51; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 16.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 4.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7554
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0051 0.2360 0.2360 0.3069 0.9714
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6690 -0.7433 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7433 0.6690 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9714 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2360 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2360 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3069 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0051
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0465
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2202 0.2202 0.2934 0.3128
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6236 -0.7818 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7818 0.6236 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3128 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2202 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2202 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2934 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.3859262E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1025389E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1047319E+00
|
|
OSCDFT: convergence test of 4.3859262E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 4.3859262E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 16.4 secs
|
|
|
|
total energy = -722.43404990 Ry
|
|
estimated scf accuracy < 0.00025384 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.61 Bohr mag/cell
|
|
|
|
iteration # 52 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 52; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 16.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 7.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7567
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0052 0.2361 0.2361 0.3070 0.9723
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6732 -0.7395 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7395 0.6732 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9723 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2361 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2361 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3070 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0052
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0469
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2203 0.2203 0.2934 0.3129
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5974 -0.8020 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8020 0.5974 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3129 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2203 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2203 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2934 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.4652117E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1047319E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1064645E+00
|
|
OSCDFT: convergence test of 3.4652117E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.4652117E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 16.8 secs
|
|
|
|
total energy = -722.43447341 Ry
|
|
estimated scf accuracy < 0.00094182 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.59 Bohr mag/cell
|
|
|
|
iteration # 53 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 53; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 16.8 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 7.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7583
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0049 0.2359 0.2359 0.3069 0.9747
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7341 0.6790 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.6790 -0.7341 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9747 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2359 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2359 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3069 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0049
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0463
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2201 0.2201 0.2933 0.3127
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6536 0.7569 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7569 -0.6536 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3127 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2201 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2201 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2933 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.0921280E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1064645E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1070105E+00
|
|
OSCDFT: convergence test of 1.0921280E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 1.0921280E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 17.2 secs
|
|
|
|
total energy = -722.43561352 Ry
|
|
estimated scf accuracy < 0.00047653 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.60 Bohr mag/cell
|
|
|
|
iteration # 54 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 54; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 17.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 6.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7566
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0048 0.2356 0.2356 0.3068 0.9737
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7002 0.7140 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7140 -0.7002 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9737 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2356 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2356 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3068 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0048
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0456
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2199 0.2199 0.2933 0.3125
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5903 -0.8072 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8072 0.5903 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3125 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2199 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2199 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2933 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.1280200E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1070105E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1080746E+00
|
|
OSCDFT: convergence test of 2.1280200E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.1280200E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 17.6 secs
|
|
|
|
total energy = -722.43510820 Ry
|
|
estimated scf accuracy < 0.00010272 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.61 Bohr mag/cell
|
|
|
|
iteration # 55 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 55; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 17.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7550
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0049 0.2355 0.2355 0.3068 0.9722
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.5612 0.8277 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.8277 -0.5612 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9722 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2355 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2355 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3068 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0049
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0452
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2198 0.2198 0.2932 0.3125
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6545 0.7560 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7560 -0.6545 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3125 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2198 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2198 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.6067920E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1080746E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1098780E+00
|
|
OSCDFT: convergence test of 3.6067920E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.6067920E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 17.9 secs
|
|
|
|
total energy = -722.43438475 Ry
|
|
estimated scf accuracy < 0.00005246 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.61 Bohr mag/cell
|
|
|
|
iteration # 56 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 56; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 17.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7550
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0050 0.2356 0.2356 0.3068 0.9721
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.5075 0.8617 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.8617 -0.5075 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9721 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2356 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2356 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3068 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0050
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0453
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2198 0.2198 0.2932 0.3125
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5860 -0.8103 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8103 0.5860 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3125 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2198 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2198 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -3.6855098E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1098780E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1117207E+00
|
|
OSCDFT: convergence test of 3.6855098E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 3.6855098E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 18.2 secs
|
|
|
|
total energy = -722.43433562 Ry
|
|
estimated scf accuracy < 0.00020046 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.60 Bohr mag/cell
|
|
|
|
iteration # 57 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 57; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 18.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7560
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0048 0.2355 0.2355 0.3067 0.9734
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6907 -0.7231 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7231 0.6907 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9734 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2355 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2355 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3067 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0048
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0451
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2198 0.2198 0.2932 0.3124
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6438 -0.7652 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7652 0.6438 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3124 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2198 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2198 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.3796086E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1117207E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1129105E+00
|
|
OSCDFT: convergence test of 2.3796086E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.3796086E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 18.6 secs
|
|
|
|
total energy = -722.43497199 Ry
|
|
estimated scf accuracy < 0.00014971 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.60 Bohr mag/cell
|
|
|
|
iteration # 58 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 58; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 18.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7562
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0049 0.2355 0.2355 0.3068 0.9735
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6387 0.7695 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7695 -0.6387 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9735 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2355 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2355 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3068 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0049
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0453
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2198 0.2198 0.2932 0.3125
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6889 0.7248 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7248 -0.6889 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3125 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2198 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2198 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.3014294E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1129105E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1140612E+00
|
|
OSCDFT: convergence test of 2.3014294E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.3014294E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 18.9 secs
|
|
|
|
total energy = -722.43501023 Ry
|
|
estimated scf accuracy < 0.00035930 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.59 Bohr mag/cell
|
|
|
|
iteration # 59 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 59; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 18.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 3.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7573
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0048 0.2355 0.2355 0.3068 0.9747
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7018 0.7124 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7124 -0.7018 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9747 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2355 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2355 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3068 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0048
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0453
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2198 0.2198 0.2932 0.3125
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6768 0.7362 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7362 -0.6768 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3125 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2198 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2198 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.1311410E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1140612E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1146268E+00
|
|
OSCDFT: convergence test of 1.1311410E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 1.1311410E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 19.2 secs
|
|
|
|
total energy = -722.43558496 Ry
|
|
estimated scf accuracy < 0.00050422 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.59 Bohr mag/cell
|
|
|
|
iteration # 60 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 60; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 19.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7581
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0048 0.2356 0.2356 0.3068 0.9754
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6381 0.7700 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7700 -0.6381 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9754 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2356 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2356 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3068 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0048
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0455
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2198 0.2198 0.2933 0.3125
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6333 -0.7739 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7739 0.6333 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3125 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2198 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2198 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2933 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.4361426E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1146268E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1148486E+00
|
|
OSCDFT: convergence test of 4.4361426E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 4.4361426E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 19.6 secs
|
|
|
|
total energy = -722.43591145 Ry
|
|
estimated scf accuracy < 0.00071663 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.58 Bohr mag/cell
|
|
|
|
iteration # 61 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 61; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 19.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7585
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0047 0.2356 0.2356 0.3068 0.9760
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6834 -0.7300 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7300 0.6834 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9760 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2356 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2356 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3068 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0453
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2198 0.2198 0.2932 0.3125
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6024 -0.7982 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7982 0.6024 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3125 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2198 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2198 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: 1.9296692E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1148486E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1147521E+00
|
|
OSCDFT: convergence test of 1.9296692E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 1.9296692E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 19.9 secs
|
|
|
|
total energy = -722.43622076 Ry
|
|
estimated scf accuracy < 0.00049041 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.59 Bohr mag/cell
|
|
|
|
iteration # 62 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 62; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 19.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 2.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7579
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0047 0.2355 0.2355 0.3068 0.9754
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6849 -0.7286 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7286 0.6849 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9754 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2355 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2355 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3068 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0452
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2198 0.2198 0.2932 0.3124
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6930 0.7210 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7210 -0.6930 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3124 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2198 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2198 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -4.4257025E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1147521E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1149734E+00
|
|
OSCDFT: convergence test of 4.4257025E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 4.4257025E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 20.2 secs
|
|
|
|
total energy = -722.43590693 Ry
|
|
estimated scf accuracy < 0.00043001 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.59 Bohr mag/cell
|
|
|
|
iteration # 63 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 63; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 20.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7574
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0047 0.2354 0.2354 0.3067 0.9751
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6400 -0.7684 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7684 0.6400 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9751 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2354 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2354 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3067 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0449
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2197 0.2197 0.2932 0.3124
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6508 0.7592 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7592 -0.6508 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3124 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2197 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2197 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.6262882E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1149734E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1153047E+00
|
|
OSCDFT: convergence test of 6.6262882E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 6.6262882E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 20.6 secs
|
|
|
|
total energy = -722.43579896 Ry
|
|
estimated scf accuracy < 0.00033963 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.59 Bohr mag/cell
|
|
|
|
iteration # 64 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 64; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 20.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 1.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7572
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0047 0.2354 0.2354 0.3067 0.9749
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6225 0.7826 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7826 -0.6225 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9749 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2354 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2354 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3067 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0449
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2197 0.2197 0.2932 0.3124
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6887 0.7251 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7251 -0.6887 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3124 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2197 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2197 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.2093862E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1153047E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1157652E+00
|
|
OSCDFT: convergence test of 9.2093862E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 9.2093862E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 20.9 secs
|
|
|
|
total energy = -722.43566830 Ry
|
|
estimated scf accuracy < 0.00034504 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.59 Bohr mag/cell
|
|
|
|
iteration # 65 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 65; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 20.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 4.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7571
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0047 0.2354 0.2354 0.3067 0.9750
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.5538 0.8326 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.8326 -0.5538 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9750 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2354 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2354 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3067 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0448
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2196 0.2196 0.2932 0.3123
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6955 0.7186 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7186 -0.6955 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3123 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2196 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2196 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2932 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -8.4202653E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1157652E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1161862E+00
|
|
OSCDFT: convergence test of 8.4202653E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 8.4202653E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 21.2 secs
|
|
|
|
total energy = -722.43570076 Ry
|
|
estimated scf accuracy < 0.00025946 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.59 Bohr mag/cell
|
|
|
|
iteration # 66 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 66; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 21.2 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7564
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0047 0.2352 0.2352 0.3066 0.9747
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6705 0.7419 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7419 -0.6705 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9747 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2352 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2352 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3066 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0443
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2195 0.2195 0.2931 0.3122
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6870 0.7266 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7266 -0.6870 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3122 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2195 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2195 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2931 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.1278962E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1161862E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1167502E+00
|
|
OSCDFT: convergence test of 1.1278962E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 1.1278962E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 21.6 secs
|
|
|
|
total energy = -722.43555528 Ry
|
|
estimated scf accuracy < 0.00013697 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.60 Bohr mag/cell
|
|
|
|
iteration # 67 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 67; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 21.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 7.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7555
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0047 0.2351 0.2351 0.3066 0.9741
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6991 -0.7150 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7150 0.6991 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9741 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2351 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2351 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3066 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0439
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2193 0.2193 0.2931 0.3121
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5787 -0.8155 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8155 0.5787 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3121 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2193 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2193 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2931 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.6873685E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1167502E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1175938E+00
|
|
OSCDFT: convergence test of 1.6873685E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 1.6873685E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 21.9 secs
|
|
|
|
total energy = -722.43528117 Ry
|
|
estimated scf accuracy < 0.00002539 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.60 Bohr mag/cell
|
|
|
|
iteration # 68 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 68; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 21.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7544
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0047 0.2349 0.2349 0.3065 0.9733
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.7548 -0.6559 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.6559 0.7548 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9733 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2349 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2349 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3065 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0435
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2192 0.2192 0.2930 0.3121
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6575 0.7535 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7535 -0.6575 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3121 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2192 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2192 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2930 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.4941081E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1175938E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1188409E+00
|
|
OSCDFT: convergence test of 2.4941081E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.4941081E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 22.3 secs
|
|
|
|
total energy = -722.43488516 Ry
|
|
estimated scf accuracy < 0.00000385 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.61 Bohr mag/cell
|
|
|
|
iteration # 69 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 69; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 22.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-10, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7540
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0047 0.2349 0.2349 0.3065 0.9731
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7824 0.6227 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.6227 -0.7824 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9731 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2349 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2349 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3065 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0432
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2191 0.2191 0.2930 0.3120
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6577 0.7533 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7533 -0.6577 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3120 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2191 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2191 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2930 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.7438788E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1188409E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1202128E+00
|
|
OSCDFT: convergence test of 2.7438788E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.7438788E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 22.6 secs
|
|
|
|
total energy = -722.43476010 Ry
|
|
estimated scf accuracy < 0.00000017 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.61 Bohr mag/cell
|
|
|
|
iteration # 70 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 70; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 22.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.79E-10, avg # of iterations = 3.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7539
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0047 0.2348 0.2348 0.3065 0.9730
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6515 0.7587 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7587 -0.6515 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9730 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2348 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2348 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3065 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0432
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2191 0.2191 0.2930 0.3120
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5979 -0.8016 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8016 0.5979 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3120 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2191 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2191 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2930 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.7819410E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1202128E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1216038E+00
|
|
OSCDFT: convergence test of 2.7819410E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.7819410E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 22.9 secs
|
|
|
|
total energy = -722.43473715 Ry
|
|
estimated scf accuracy < 0.00000772 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.60 Bohr mag/cell
|
|
|
|
iteration # 71 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 71; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 22.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.79E-10, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7543
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0047 0.2347 0.2347 0.3064 0.9737
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6265 0.7794 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7794 -0.6265 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9737 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2347 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2347 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3064 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0047
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0429
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2190 0.2190 0.2930 0.3119
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5648 -0.8252 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8252 0.5648 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3119 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2190 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2190 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2930 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.1248268E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1216038E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1226662E+00
|
|
OSCDFT: convergence test of 2.1248268E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.1248268E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 23.3 secs
|
|
|
|
total energy = -722.43505444 Ry
|
|
estimated scf accuracy < 0.00000242 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.60 Bohr mag/cell
|
|
|
|
iteration # 72 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 72; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 23.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.79E-10, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7540
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0046 0.2346 0.2346 0.3064 0.9737
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6717 0.7408 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7408 -0.6717 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9737 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2346 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2346 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3064 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0046
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0426
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2189 0.2189 0.2929 0.3118
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6441 -0.7650 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7650 0.6441 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3118 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2189 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2189 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.0808780E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1226662E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1237067E+00
|
|
OSCDFT: convergence test of 2.0808780E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.0808780E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 23.6 secs
|
|
|
|
total energy = -722.43507380 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.60 Bohr mag/cell
|
|
|
|
iteration # 73 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 73; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 23.6 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.53E-11, avg # of iterations = 5.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7540
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0046 0.2346 0.2346 0.3064 0.9737
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6266 0.7794 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7794 -0.6266 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9737 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2346 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2346 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3064 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0046
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0426
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2189 0.2189 0.2929 0.3118
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.5745 -0.8185 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.8185 0.5745 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3118 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2189 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2189 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.0855836E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1237067E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1247494E+00
|
|
OSCDFT: convergence test of 2.0855836E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.0855836E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 24.0 secs
|
|
|
|
total energy = -722.43506965 Ry
|
|
estimated scf accuracy < 0.00000814 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.60 Bohr mag/cell
|
|
|
|
iteration # 74 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 74; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 24.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.53E-11, avg # of iterations = 5.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7546
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0046 0.2347 0.2347 0.3064 0.9743
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6494 0.7604 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7604 -0.6494 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9743 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2347 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2347 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3064 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0046
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0427
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2189 0.2189 0.2929 0.3119
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6086 -0.7935 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7935 0.6086 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3119 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2189 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2189 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.5012103E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1247494E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1255001E+00
|
|
OSCDFT: convergence test of 1.5012103E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 1.5012103E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 24.3 secs
|
|
|
|
total energy = -722.43535335 Ry
|
|
estimated scf accuracy < 0.00002997 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.60 Bohr mag/cell
|
|
|
|
iteration # 75 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 75; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 24.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.53E-11, avg # of iterations = 3.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7551
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0046 0.2346 0.2346 0.3064 0.9748
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6034 0.7975 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7975 -0.6034 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9748 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2346 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2346 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3064 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0046
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0426
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2189 0.2189 0.2929 0.3118
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6442 0.7648 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7648 -0.6442 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3118 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2189 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2189 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -9.6578955E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1255001E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1259829E+00
|
|
OSCDFT: convergence test of 9.6578955E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 9.6578955E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 24.7 secs
|
|
|
|
total energy = -722.43561526 Ry
|
|
estimated scf accuracy < 0.00004735 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.59 Bohr mag/cell
|
|
|
|
iteration # 76 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 76; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 24.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.53E-11, avg # of iterations = 7.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7556
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0046 0.2347 0.2347 0.3064 0.9752
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7045 0.7097 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7097 -0.7045 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9752 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2347 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2347 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3064 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0046
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0428
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2190 0.2190 0.2930 0.3119
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6022 0.7983 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7983 -0.6022 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3119 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2190 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2190 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2930 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.3317716E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1259829E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1262995E+00
|
|
OSCDFT: convergence test of 6.3317716E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 6.3317716E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 25.1 secs
|
|
|
|
total energy = -722.43577302 Ry
|
|
estimated scf accuracy < 0.00011561 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.59 Bohr mag/cell
|
|
|
|
iteration # 77 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 77; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 25.1 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.53E-11, avg # of iterations = 9.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7557
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0045 0.2346 0.2346 0.3063 0.9757
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7122 0.7020 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7020 -0.7122 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9757 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2346 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2346 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3063 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0424
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2189 0.2189 0.2929 0.3118
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6065 -0.7951 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7951 0.6065 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3118 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2189 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2189 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -7.1020159E-05
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1262995E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1263350E+00
|
|
OSCDFT: convergence test of 7.1020159E-05 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 7.1020159E-05 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 25.5 secs
|
|
|
|
total energy = -722.43604511 Ry
|
|
estimated scf accuracy < 0.00002522 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.59 Bohr mag/cell
|
|
|
|
iteration # 78 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 78; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 25.5 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.53E-11, avg # of iterations = 10.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7543
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0045 0.2343 0.2343 0.3062 0.9749
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6553 -0.7554 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7554 0.6553 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9749 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2343 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2343 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3062 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0418
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2186 0.2186 0.2928 0.3116
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6257 -0.7801 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7801 0.6257 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3116 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2186 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2186 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2928 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -8.9392518E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1263350E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1267820E+00
|
|
OSCDFT: convergence test of 8.9392518E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 8.9392518E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 25.9 secs
|
|
|
|
total energy = -722.43564566 Ry
|
|
estimated scf accuracy < 0.00002101 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.61 Bohr mag/cell
|
|
|
|
iteration # 79 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 79; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 25.9 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.53E-11, avg # of iterations = 9.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7534
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0046 0.2344 0.2344 0.3063 0.9737
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6302 -0.7764 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7764 0.6302 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9737 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2344 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2344 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3063 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0046
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0420
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2187 0.2187 0.2929 0.3117
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6623 0.7492 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7492 -0.6623 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3117 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2187 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2187 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -2.1309459E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1267820E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1278475E+00
|
|
OSCDFT: convergence test of 2.1309459E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 2.1309459E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 26.3 secs
|
|
|
|
total energy = -722.43504183 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.60 Bohr mag/cell
|
|
|
|
iteration # 80 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 80; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 26.3 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.50E-11, avg # of iterations = 7.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7542
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0046 0.2344 0.2344 0.3063 0.9744
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6347 -0.7727 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7727 0.6347 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9744 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2344 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2344 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3063 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0046
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0421
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2187 0.2187 0.2929 0.3117
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6556 0.7551 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7551 -0.6556 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3117 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2187 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2187 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -1.3593370E-03
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1278475E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1285271E+00
|
|
OSCDFT: convergence test of 1.3593370E-03 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 1.3593370E-03 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: FAILED
|
|
|
|
total cpu time spent up to now is 26.7 secs
|
|
|
|
total energy = -722.43541672 Ry
|
|
estimated scf accuracy < 0.00000946 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.59 Bohr mag/cell
|
|
|
|
iteration # 81 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 81; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 26.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.50E-11, avg # of iterations = 7.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7546
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0045 0.2344 0.2344 0.3063 0.9750
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6333 -0.7739 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7739 0.6333 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9750 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2344 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2344 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3063 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0419
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2187 0.2187 0.2929 0.3117
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6522 -0.7581 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7581 0.6522 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3117 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2187 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2187 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -7.6907424E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1285271E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1289117E+00
|
|
OSCDFT: convergence test of 7.6907424E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 7.6907424E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 27.0 secs
|
|
|
|
total energy = -722.43570413 Ry
|
|
estimated scf accuracy < 0.00000524 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.59 Bohr mag/cell
|
|
|
|
iteration # 82 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 82; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 27.0 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.50E-11, avg # of iterations = 4.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7546
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0045 0.2344 0.2344 0.3063 0.9750
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.5879 0.8089 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.8089 -0.5879 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9750 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2344 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2344 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3063 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0419
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2187 0.2187 0.2929 0.3117
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6479 0.7617 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7617 -0.6479 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3117 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2187 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2187 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2929 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -7.7551239E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1289117E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1292994E+00
|
|
OSCDFT: convergence test of 7.7551239E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 7.7551239E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 27.4 secs
|
|
|
|
total energy = -722.43570029 Ry
|
|
estimated scf accuracy < 0.00000648 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.59 Bohr mag/cell
|
|
|
|
iteration # 83 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 83; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 27.4 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.50E-11, avg # of iterations = 7.0
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7545
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0045 0.2343 0.2343 0.3062 0.9751
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 -0.6199 -0.7847 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.7847 0.6199 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9751 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2343 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2343 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3062 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0417
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2186 0.2186 0.2928 0.3116
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 -0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 -0.6277 -0.7784 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 -0.7784 0.6277 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3116 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2186 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2186 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2928 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -6.8416938E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1292994E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1296415E+00
|
|
OSCDFT: convergence test of 6.8416938E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 6.8416938E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
total cpu time spent up to now is 27.7 secs
|
|
|
|
total energy = -722.43574452 Ry
|
|
estimated scf accuracy < 0.00000110 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.60 Bohr mag/cell
|
|
|
|
iteration # 84 ecut= 30.00 Ry beta= 0.20
|
|
OSCDFT: main loop # 84; constraints are applied
|
|
OSCDFT: oscdft loop # 1
|
|
|
|
total cpu time spent up to now is 27.7 secs
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.50E-11, avg # of iterations = 6.5
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_electrons
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7542
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0045 0.2343 0.2343 0.3062 0.9750
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.6793 0.7339 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.7339 -0.6793 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9750 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2343 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2343 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3062 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0416
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2186 0.2186 0.2928 0.3116
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6800 0.7332 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7332 -0.6800 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3116 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2186 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2186 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2928 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
OSCDFT: gradient
|
|
OSCDFT: -8.3137863E-04
|
|
OSCDFT: global_start_index mask
|
|
OSCDFT: 1.0000000E+00
|
|
OSCDFT: gamma: 5.0000000E-01
|
|
OSCDFT: current multipliers
|
|
OSCDFT: -1.1296415E+00
|
|
OSCDFT: updated multipliers
|
|
OSCDFT: -1.1300572E+00
|
|
OSCDFT: convergence test of 8.3137863E-04 vs. inner convergence threshold of 1.0000000E-01
|
|
OSCDFT: inner convergence test: PASSED
|
|
OSCDFT: multipliers converge, checking for final_conv_thr convergence
|
|
OSCDFT: convergence test of 8.3137863E-04 vs. outer convergence threshold of 1.0000000E-03
|
|
OSCDFT: outer convergence test: PASSED
|
|
|
|
Magnetic moment per site (integrated on atomic sphere of radius R)
|
|
atom 1 (R=0.211) charge= 8.4532 magn= 0.1718
|
|
atom 2 (R=0.211) charge= 8.5962 magn= 0.6302
|
|
atom 3 (R=0.211) charge= 8.4354 magn= 0.0913
|
|
atom 4 (R=0.211) charge= 8.4354 magn= 0.0913
|
|
atom 5 (R=0.211) charge= 5.4754 magn= -0.0093
|
|
atom 6 (R=0.211) charge= 5.4676 magn= -0.0801
|
|
atom 7 (R=0.211) charge= 5.4821 magn= -0.0293
|
|
atom 8 (R=0.211) charge= 5.4757 magn= -0.0133
|
|
atom 9 (R=0.211) charge= 5.4821 magn= -0.0293
|
|
atom 10 (R=0.211) charge= 5.4757 magn= -0.0133
|
|
atom 11 (R=0.211) charge= 5.4676 magn= -0.0801
|
|
atom 12 (R=0.211) charge= 5.4754 magn= -0.0093
|
|
|
|
total cpu time spent up to now is 28.1 secs
|
|
|
|
End of self-consistent calculation
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_print_ns
|
|
|
|
OSCDFT: occupation # 1: T UP 2(3D); tr[ns]: 1.7540
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0045 0.2343 0.2343 0.3062 0.9748
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 -0.0000 -1.0000
|
|
OSCDFT: -0.0000 0.7248 0.6889 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.6889 -0.7248 0.0000 0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 1.0000 -0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 -0.0000 -0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.9748 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2343 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2343 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.3062 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0045
|
|
OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 1.0416
|
|
OSCDFT: eigenvalue
|
|
OSCDFT: 0.0000 0.2186 0.2186 0.2928 0.3116
|
|
OSCDFT: eigenvector (column)
|
|
OSCDFT: -0.0000 0.0000 -0.0000 0.0000 1.0000
|
|
OSCDFT: -0.0000 0.6947 0.7193 -0.0000 -0.0000
|
|
OSCDFT: -0.0000 0.7193 -0.6947 -0.0000 -0.0000
|
|
OSCDFT: 0.0000 -0.0000 -0.0000 -1.0000 0.0000
|
|
OSCDFT: 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
OSCDFT: matrix (before diag.)
|
|
OSCDFT: 0.3116 -0.0000 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 0.2186 -0.0000 0.0000 0.0000
|
|
OSCDFT: -0.0000 -0.0000 0.2186 0.0000 0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 0.2928 -0.0000
|
|
OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
|
|
|
|
-49.3472 -49.3321 -49.2730 -47.2638 -25.7154 -25.7154 -25.6901 -25.6901
|
|
-25.5979 -25.5979 -25.4466 -25.3016 -25.1709 -23.7735 -23.7735 -23.2413
|
|
-13.0040 -9.8366 -9.2677 -9.0715 -8.8385 -8.6784 -8.4907 -8.0094
|
|
-1.4628 3.6855 3.7880 3.7880 3.8745 4.3478 4.3478 4.4210
|
|
5.5061 5.5061 5.6160 5.9514 5.9514 6.5231 6.5673 6.5673
|
|
6.7053 7.2330 7.2330 7.2928 7.4259 7.4259 7.9913 7.9913
|
|
8.9983 9.0215 9.3140 9.5235 10.9105 11.0742 11.0742 11.3223
|
|
11.3223 11.5341 11.5341
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
|
|
|
|
-49.1876 -49.1848 -49.0049 -46.3508 -25.5323 -25.5323 -25.5061 -25.5061
|
|
-25.3747 -25.2770 -25.2770 -25.2421 -25.0967 -23.2172 -23.2172 -21.8957
|
|
-9.8776 -9.2945 -9.1538 -8.8645 -8.7145 -8.5510 -8.4170 -8.0546
|
|
3.6923 3.8190 3.8190 3.8759 4.2278 4.3495 4.3495 4.3678
|
|
5.5248 5.5248 5.7605 5.9400 5.9400 6.4438 6.5731 6.5731
|
|
6.6514 7.1760 7.2300 7.2300 7.3998 7.3998 7.9550 7.9550
|
|
9.4217 9.6058 10.0165 11.1959 11.1959 11.3894 11.3894 11.4505
|
|
11.6217 11.6217 12.1901
|
|
|
|
the Fermi energy is 9.0098 ev
|
|
|
|
! total energy = -722.43567232 Ry
|
|
estimated scf accuracy < 0.00000021 Ry
|
|
smearing contrib. (-TS) = -0.00562007 Ry
|
|
internal energy E=F+TS = -722.43005225 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -326.04523289 Ry
|
|
hartree contribution = 207.25831020 Ry
|
|
xc contribution = -115.98838649 Ry
|
|
ewald contribution = -488.75745290 Ry
|
|
OSCDFT energy = 1.10270983 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.60 Bohr mag/cell
|
|
|
|
convergence has been achieved in 84 iterations
|
|
OSCDFT DEBUG: oscdft_new_ns from oscdft_get_forces
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.02095130
|
|
atom 4 type 1 force = 0.00000000 0.00000000 -0.02095130
|
|
atom 5 type 3 force = 0.00000000 0.00000000 -0.22344563
|
|
atom 6 type 3 force = 0.00000000 0.00000000 -0.14554080
|
|
atom 7 type 3 force = 0.00000000 0.00000000 -0.24606793
|
|
atom 8 type 3 force = 0.00000000 0.00000000 -0.21969446
|
|
atom 9 type 3 force = 0.00000000 0.00000000 0.24606793
|
|
atom 10 type 3 force = 0.00000000 0.00000000 0.21969446
|
|
atom 11 type 3 force = 0.00000000 0.00000000 0.14554080
|
|
atom 12 type 3 force = 0.00000000 0.00000000 0.22344563
|
|
|
|
OS-CDFT contribution to forces:
|
|
atom 1 type 1 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 oscdft force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 1 oscdft force = 0.00000000 0.00000000 -0.00002777
|
|
atom 4 type 1 oscdft force = 0.00000000 0.00000000 0.00002777
|
|
atom 5 type 3 oscdft force = 0.00000000 0.00000000 0.00000103
|
|
atom 6 type 3 oscdft force = 0.00000000 0.00000000 0.00132018
|
|
atom 7 type 3 oscdft force = 0.00000000 0.00000000 -0.00158303
|
|
atom 8 type 3 oscdft force = 0.00000000 0.00000000 0.00000448
|
|
atom 9 type 3 oscdft force = 0.00000000 0.00000000 0.00158303
|
|
atom 10 type 3 oscdft force = 0.00000000 0.00000000 -0.00000448
|
|
atom 11 type 3 oscdft force = 0.00000000 0.00000000 -0.00132018
|
|
atom 12 type 3 oscdft force = 0.00000000 0.00000000 -0.00000103
|
|
|
|
Total force = 0.600607 Total SCF correction = 0.001919
|
|
|
|
Writing all to output data dir ./anatase.save/
|
|
|
|
init_run : 0.13s CPU 0.21s WALL ( 1 calls)
|
|
electrons : 23.31s CPU 27.81s WALL ( 1 calls)
|
|
forces : 0.18s CPU 0.19s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.04s WALL ( 1 calls)
|
|
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
hinit0 : 0.04s CPU 0.06s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 5.72s CPU 7.86s WALL ( 85 calls)
|
|
sum_band : 10.04s CPU 10.98s WALL ( 84 calls)
|
|
v_of_rho : 1.41s CPU 1.74s WALL ( 85 calls)
|
|
newd : 5.55s CPU 6.51s WALL ( 85 calls)
|
|
mix_rho : 0.28s CPU 0.37s WALL ( 84 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.10s CPU 0.11s WALL ( 348 calls)
|
|
init_us_2:cp : 0.09s CPU 0.11s WALL ( 348 calls)
|
|
regterg : 5.48s CPU 7.59s WALL ( 170 calls)
|
|
|
|
Called by *egterg:
|
|
rdiaghg : 1.37s CPU 1.55s WALL ( 828 calls)
|
|
h_psi : 2.87s CPU 4.55s WALL ( 830 calls)
|
|
s_psi : 0.14s CPU 0.19s WALL ( 836 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 658 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.35s CPU 0.57s WALL ( 830 calls)
|
|
vloc_psi : 2.15s CPU 3.44s WALL ( 830 calls)
|
|
add_vuspsi : 0.23s CPU 0.34s WALL ( 830 calls)
|
|
|
|
General routines
|
|
calbec : 0.52s CPU 0.82s WALL ( 1994 calls)
|
|
fft : 0.68s CPU 1.11s WALL ( 1531 calls)
|
|
ffts : 0.05s CPU 0.08s WALL ( 254 calls)
|
|
fftw : 2.31s CPU 3.73s WALL ( 31098 calls)
|
|
interpolate : 0.13s CPU 0.18s WALL ( 170 calls)
|
|
|
|
Parallel routines
|
|
|
|
OSCDFT routines
|
|
oscdft_init : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
oscdft_wfcO : 0.01s CPU 0.01s WALL ( 2 calls)
|
|
oscdft_ns : 0.03s CPU 0.03s WALL ( 82 calls)
|
|
oscdft_hdiag : 0.00s CPU 0.01s WALL ( 80 calls)
|
|
oscdft_hpsi : 0.11s CPU 0.15s WALL ( 792 calls)
|
|
oscdft_force : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
|
|
PWSCF : 23.69s CPU 28.35s WALL
|
|
|
|
|
|
This run was terminated on: 4:12:16 19Oct2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|