mirror of https://gitlab.com/QEF/q-e.git
161 lines
6.4 KiB
Plaintext
161 lines
6.4 KiB
Plaintext
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Program OSCDFT_PP v.7.2 starts on 24Oct2023 at 21:11:17
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Git branch: oscdft_unify_calbec_reboot
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Last git commit: 5f43f7a9d262aa240d1972a94fc5c09d97b88779
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Last git commit date: Tue Oct 24 20:23:17 2023 +0800
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Last git commit subject: OSCDFT: small fixes
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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 16 processor cores
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Number of MPI processes: 8
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Threads/MPI process: 2
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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2592 MiB available memory on the printing compute node when the environment starts
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OSCDFT: Reading data from directory:../oscdft_view/
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Reading xml data from directory:
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../oscdft_view/anatase.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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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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OSCDFT: Copying wfc to wfc
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OSCDFT: Reading wfc from ../oscdft_view/anatase.save/
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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: 0
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OSCDFT DEBUG: iconstr2ioscdft:
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OSCDFT DEBUG: ioscdft2iconstr: 0 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: 0 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: 0
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OSCDFT DEBUG: constr%icorb2iorb:
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OSCDFT DEBUG: constr%iorb2icorb: 0 0
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OSCDFT DEBUG: constr%icorb_start:
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OSCDFT DEBUG: constr%icorb_end:
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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: 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: occupation # 1: F UP 2(3D); tr[ns]: 1.1103
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OSCDFT: eigenvalue
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OSCDFT: 0.1739 0.2223 0.2223 0.2450 0.2469
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OSCDFT: eigenvector (column)
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OSCDFT: 0.0000 -0.0000 0.0000 1.0000 0.0000
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OSCDFT: 0.0000 -0.6428 0.7661 -0.0000 0.0000
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OSCDFT: 0.0000 -0.7661 -0.6428 -0.0000 0.0000
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OSCDFT: -1.0000 -0.0000 0.0000 0.0000 -0.0000
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OSCDFT: -0.0000 0.0000 0.0000 -0.0000 1.0000
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OSCDFT: matrix (before diag.)
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OSCDFT: 0.2450 -0.0000 -0.0000 0.0000 0.0000
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OSCDFT: -0.0000 0.2223 -0.0000 0.0000 0.0000
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OSCDFT: -0.0000 -0.0000 0.2223 0.0000 0.0000
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OSCDFT: 0.0000 0.0000 0.0000 0.1739 -0.0000
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OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.2469
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OSCDFT: occupation # 2: F DOWN 2(3D); tr[ns]: 0.8343
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OSCDFT: eigenvalue
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OSCDFT: 0.0000 0.1704 0.2126 0.2126 0.2387
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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 -0.0000 0.6740 0.7388 0.0000
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OSCDFT: -0.0000 -0.0000 0.7388 -0.6740 0.0000
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OSCDFT: 0.0000 1.0000 0.0000 0.0000 -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: 0.2387 -0.0000 -0.0000 0.0000 0.0000
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OSCDFT: -0.0000 0.2126 -0.0000 0.0000 0.0000
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OSCDFT: -0.0000 -0.0000 0.2126 0.0000 0.0000
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OSCDFT: 0.0000 0.0000 0.0000 0.1704 -0.0000
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OSCDFT: 0.0000 0.0000 0.0000 -0.0000 0.0000
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OSCDFT_PP routines
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oscdft_init : 0.36s CPU 0.27s WALL ( 1 calls)
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oscdft_wfcO : 0.08s CPU 0.06s WALL ( 1 calls)
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oscdft_ns : 0.00s CPU 0.00s WALL ( 1 calls)
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OSCDFT_PP : 0.45s CPU 0.34s WALL
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This run was terminated on: 21:11:17 24Oct2023
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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