mirror of https://gitlab.com/QEF/q-e.git
556 lines
22 KiB
Plaintext
556 lines
22 KiB
Plaintext
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Program PWSCF v.7.2 starts on 19Oct2023 at 4:10:15
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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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5241 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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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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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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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 = -722.46098770 Ry
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estimated scf accuracy < 3.33678654 Ry
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total magnetization = 0.78 Bohr mag/cell
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absolute magnetization = 0.92 Bohr mag/cell
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iteration # 2 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 3.44E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 1.0 secs
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total energy = -722.46555539 Ry
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estimated scf accuracy < 0.99886461 Ry
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total magnetization = 0.14 Bohr mag/cell
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absolute magnetization = 0.38 Bohr mag/cell
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iteration # 3 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.03E-03, avg # of iterations = 5.0
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total cpu time spent up to now is 1.3 secs
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total energy = -722.68381642 Ry
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estimated scf accuracy < 1.00605384 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.35 Bohr mag/cell
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iteration # 4 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.03E-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 = -722.71004601 Ry
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estimated scf accuracy < 0.31475892 Ry
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total magnetization = 0.51 Bohr mag/cell
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absolute magnetization = 0.78 Bohr mag/cell
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iteration # 5 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 3.24E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 1.9 secs
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total energy = -722.69388547 Ry
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estimated scf accuracy < 0.14156833 Ry
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total magnetization = 0.69 Bohr mag/cell
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absolute magnetization = 0.95 Bohr mag/cell
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iteration # 6 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.46E-04, avg # of iterations = 4.0
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total cpu time spent up to now is 2.2 secs
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total energy = -722.71683145 Ry
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estimated scf accuracy < 0.25957587 Ry
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total magnetization = 0.47 Bohr mag/cell
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absolute magnetization = 0.73 Bohr mag/cell
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iteration # 7 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.46E-04, avg # of iterations = 3.5
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total cpu time spent up to now is 2.5 secs
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total energy = -722.69764706 Ry
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estimated scf accuracy < 0.59786615 Ry
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total magnetization = 0.47 Bohr mag/cell
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absolute magnetization = 0.69 Bohr mag/cell
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iteration # 8 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.46E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 2.8 secs
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total energy = -722.69737423 Ry
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estimated scf accuracy < 0.14710632 Ry
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total magnetization = 0.97 Bohr mag/cell
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absolute magnetization = 1.18 Bohr mag/cell
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iteration # 9 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.46E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 3.1 secs
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total energy = -722.71393475 Ry
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estimated scf accuracy < 0.05283165 Ry
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total magnetization = 0.94 Bohr mag/cell
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absolute magnetization = 1.14 Bohr mag/cell
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iteration # 10 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 5.45E-05, avg # of iterations = 5.0
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total cpu time spent up to now is 3.4 secs
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total energy = -722.71547486 Ry
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estimated scf accuracy < 0.03123507 Ry
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total magnetization = 0.99 Bohr mag/cell
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absolute magnetization = 1.17 Bohr mag/cell
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iteration # 11 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 3.22E-05, avg # of iterations = 1.5
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total cpu time spent up to now is 3.7 secs
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total energy = -722.71335446 Ry
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estimated scf accuracy < 0.02806888 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.18 Bohr mag/cell
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iteration # 12 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 2.89E-05, avg # of iterations = 5.5
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total cpu time spent up to now is 4.1 secs
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total energy = -722.71577938 Ry
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estimated scf accuracy < 0.01770300 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.19 Bohr mag/cell
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iteration # 13 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.83E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 4.4 secs
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total energy = -722.71638659 Ry
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estimated scf accuracy < 0.00190603 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.20 Bohr mag/cell
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iteration # 14 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.96E-06, avg # of iterations = 9.5
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total cpu time spent up to now is 4.7 secs
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total energy = -722.71659970 Ry
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estimated scf accuracy < 0.00144565 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.21 Bohr mag/cell
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iteration # 15 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.49E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 5.1 secs
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total energy = -722.71658794 Ry
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estimated scf accuracy < 0.00201866 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.21 Bohr mag/cell
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iteration # 16 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.49E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 5.3 secs
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total energy = -722.71659197 Ry
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estimated scf accuracy < 0.00082635 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.22 Bohr mag/cell
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iteration # 17 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 8.52E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 5.6 secs
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total energy = -722.71662025 Ry
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estimated scf accuracy < 0.00018706 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.22 Bohr mag/cell
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iteration # 18 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.93E-07, avg # of iterations = 3.0
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total cpu time spent up to now is 5.9 secs
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total energy = -722.71662644 Ry
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estimated scf accuracy < 0.00006155 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 # 19 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 6.34E-08, avg # of iterations = 4.5
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total cpu time spent up to now is 6.3 secs
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total energy = -722.71663499 Ry
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estimated scf accuracy < 0.00000350 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 # 20 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 3.60E-09, avg # of iterations = 6.5
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total cpu time spent up to now is 6.6 secs
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total energy = -722.71663662 Ry
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estimated scf accuracy < 0.00000148 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 # 21 ecut= 30.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.53E-09, avg # of iterations = 2.0
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Magnetic moment per site (integrated on atomic sphere of radius R)
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atom 1 (R=0.211) charge= 8.4542 magn= 0.1798
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atom 2 (R=0.211) charge= 8.4543 magn= 0.1812
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atom 3 (R=0.211) charge= 8.4552 magn= 0.1798
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atom 4 (R=0.211) charge= 8.4550 magn= 0.1796
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atom 5 (R=0.211) charge= 5.4757 magn= -0.0127
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atom 6 (R=0.211) charge= 5.4756 magn= -0.0129
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atom 7 (R=0.211) charge= 5.4758 magn= -0.0135
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atom 8 (R=0.211) charge= 5.4757 magn= -0.0126
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atom 9 (R=0.211) charge= 5.4759 magn= -0.0137
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atom 10 (R=0.211) charge= 5.4757 magn= -0.0126
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atom 11 (R=0.211) charge= 5.4756 magn= -0.0129
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atom 12 (R=0.211) charge= 5.4756 magn= -0.0127
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total cpu time spent up to now is 6.9 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
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-49.0721 -49.0424 -49.0420 -49.0128 -25.4438 -25.4437 -25.4216 -25.4215
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-25.3507 -25.3506 -25.3256 -25.3255 -25.2726 -25.0801 -25.0801 -24.8813
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-9.7880 -9.1852 -9.1849 -8.7592 -8.5747 -8.5355 -8.5351 -8.2659
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3.7870 3.9735 3.9735 3.9808 3.9812 4.0720 4.0720 4.2098
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5.7049 5.7049 5.7261 5.7262 5.7976 6.5611 6.5616 6.6009
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6.6010 7.1390 7.1390 7.1647 7.4665 7.4667 7.8540 7.8541
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9.1323 9.4821 9.4826 9.8567 11.1981 11.1982 11.4744 11.4747
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11.5492 11.5494 11.8419
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 1260 PWs) bands (ev):
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-48.7881 -48.7594 -48.7560 -48.7276 -25.1856 -25.0911 -25.0910 -25.0685
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-25.0685 -24.9956 -24.9955 -24.9934 -24.9913 -24.9701 -24.9700 -24.7927
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-9.7906 -9.1926 -9.1923 -8.7691 -8.5913 -8.5518 -8.5516 -8.2860
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3.8209 4.0024 4.0027 4.0193 4.0194 4.1172 4.1173 4.2121
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5.7312 5.7313 5.7542 5.7543 5.8016 6.5488 6.5490 6.6164
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6.6164 7.1543 7.1558 7.1559 7.4526 7.4527 7.8367 7.8367
|
|
9.7460 10.1125 10.1163 10.5102 11.3730 11.3730 11.6211 11.6211
|
|
11.6852 11.6852 11.9508
|
|
|
|
the Fermi energy is 9.2923 ev
|
|
|
|
! total energy = -722.71663746 Ry
|
|
estimated scf accuracy < 0.00000055 Ry
|
|
smearing contrib. (-TS) = -0.00150913 Ry
|
|
internal energy E=F+TS = -722.71512834 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -324.57422235 Ry
|
|
hartree contribution = 206.43758656 Ry
|
|
xc contribution = -115.82103964 Ry
|
|
ewald contribution = -488.75745290 Ry
|
|
|
|
total magnetization = 1.00 Bohr mag/cell
|
|
absolute magnetization = 1.23 Bohr mag/cell
|
|
|
|
convergence has been achieved in 21 iterations
|
|
|
|
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 0.00003112
|
|
atom 4 type 1 force = 0.00000000 0.00000000 -0.00003112
|
|
atom 5 type 3 force = 0.00000000 0.00000000 -0.22204907
|
|
atom 6 type 3 force = 0.00000000 0.00000000 -0.22196818
|
|
atom 7 type 3 force = 0.00000000 0.00000000 -0.22207275
|
|
atom 8 type 3 force = 0.00000000 0.00000000 -0.22204527
|
|
atom 9 type 3 force = 0.00000000 0.00000000 0.22207275
|
|
atom 10 type 3 force = 0.00000000 0.00000000 0.22204527
|
|
atom 11 type 3 force = 0.00000000 0.00000000 0.22196818
|
|
atom 12 type 3 force = 0.00000000 0.00000000 0.22204907
|
|
|
|
Total force = 0.628006 Total SCF correction = 0.001595
|
|
|
|
Writing all to output data dir ./anatase.save/
|
|
|
|
init_run : 0.14s CPU 0.21s WALL ( 1 calls)
|
|
electrons : 5.52s CPU 6.65s WALL ( 1 calls)
|
|
forces : 0.14s CPU 0.17s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.03s WALL ( 1 calls)
|
|
hinit0 : 0.05s CPU 0.06s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.07s CPU 1.59s WALL ( 21 calls)
|
|
sum_band : 2.55s CPU 2.76s WALL ( 21 calls)
|
|
v_of_rho : 0.37s CPU 0.48s WALL ( 22 calls)
|
|
newd : 1.44s CPU 1.72s WALL ( 22 calls)
|
|
mix_rho : 0.07s CPU 0.09s WALL ( 21 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.03s WALL ( 88 calls)
|
|
init_us_2:cp : 0.02s CPU 0.03s WALL ( 88 calls)
|
|
regterg : 1.01s CPU 1.52s WALL ( 42 calls)
|
|
|
|
Called by *egterg:
|
|
rdiaghg : 0.26s CPU 0.29s WALL ( 172 calls)
|
|
h_psi : 0.53s CPU 0.94s WALL ( 174 calls)
|
|
s_psi : 0.02s CPU 0.03s WALL ( 174 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 130 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.06s CPU 0.11s WALL ( 174 calls)
|
|
vloc_psi : 0.41s CPU 0.75s WALL ( 174 calls)
|
|
add_vuspsi : 0.05s CPU 0.07s WALL ( 174 calls)
|
|
|
|
General routines
|
|
calbec : 0.09s CPU 0.15s WALL ( 224 calls)
|
|
fft : 0.19s CPU 0.29s WALL ( 397 calls)
|
|
ffts : 0.01s CPU 0.02s WALL ( 65 calls)
|
|
fftw : 0.47s CPU 0.84s WALL ( 6894 calls)
|
|
interpolate : 0.03s CPU 0.05s WALL ( 44 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 5.88s CPU 7.15s WALL
|
|
|
|
|
|
This run was terminated on: 4:10:22 19Oct2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|