mirror of https://gitlab.com/QEF/q-e.git
461 lines
19 KiB
Plaintext
461 lines
19 KiB
Plaintext
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Program PWSCF v.6.7GPU starts on 15Jul2021 at 20:32:55
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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 4 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 1
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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3525 MiB available memory on the printing compute node when the environment starts
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Reading input from noncolin-rmm.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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one sub-group per band group will be used
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scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
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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 76 38 13 841 301 62
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Max 77 39 14 842 302 63
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Sum 307 155 55 3367 1205 249
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Using Slab Decomposition
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bravais-lattice index = 3
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lattice parameter (alat) = 5.2170 a.u.
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unit-cell volume = 70.9958 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 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 PZ NOGX NOGC
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( 1 1 0 0 0 0 0)
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Noncollinear calculation without spin-orbit
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celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000
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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) = ( 0.500000 0.500000 0.500000 )
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a(2) = ( -0.500000 0.500000 0.500000 )
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a(3) = ( -0.500000 -0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 1.000000 )
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b(2) = ( -1.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 -1.000000 1.000000 )
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PseudoPot. # 1 for Fe read from file:
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/scratch/pdelugas/qe_gitlab/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF
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MD5 check sum: b5eb2b1fd79b39c9eac5f7a31bc313a7
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 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 0 coefficients
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atomic species valence mass pseudopotential
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Fe 8.00 55.84700 Fe( 1.00)
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16 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 22 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0270270
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k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0540541
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k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0540541
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k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0540541
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k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0540541
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k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0540541
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k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0540541
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k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0810811
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k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0270270
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k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0540541
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k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0540541
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k( 12) = ( 0.1875000 0.0625000 0.0625000), wk = 0.0270270
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k( 13) = ( 0.3125000 0.0625000 0.0625000), wk = 0.0270270
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k( 14) = ( 0.4375000 0.0625000 0.0625000), wk = 0.0270270
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k( 15) = ( 0.5625000 0.0625000 0.0625000), wk = 0.0270270
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k( 16) = ( 0.6875000 0.0625000 0.0625000), wk = 0.0270270
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k( 17) = ( 0.8125000 0.0625000 0.0625000), wk = 0.0270270
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k( 18) = ( 0.1875000 0.1875000 0.0625000), wk = 0.0540541
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k( 19) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0540541
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k( 20) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0540541
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k( 21) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0540541
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k( 22) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0540541
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Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24)
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Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 5.75 MB
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Estimated total dynamical RAM > 23.01 MB
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Check: negative core charge= -0.000013
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Generating pointlists ...
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new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
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Initial potential from superposition of free atoms
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starting charge 7.99953, renormalised to 8.00000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.664635 (integrated on a sphere of radius 0.357)
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magnetization : 3.332318 0.000000 0.000000
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magnetization/charge: 0.500000 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.332318 90.000000 0.000000
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==============================================================================
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Starting wfcs are 12 randomized atomic wfcs + 4 random wfcs
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total cpu time spent up to now is 0.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.8
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total cpu time spent up to now is 0.5 secs
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total energy = -55.69464487 Ry
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estimated scf accuracy < 0.19314203 Ry
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total magnetization = 2.96 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 2.96 Bohr mag/cell
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iteration # 2 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 2.41E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 0.6 secs
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total energy = -55.67984811 Ry
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estimated scf accuracy < 0.06374555 Ry
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total magnetization = 3.04 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.04 Bohr mag/cell
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iteration # 3 ecut= 25.00 Ry beta= 0.20
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RMM-DIIS diagonalization
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ethr = 7.97E-04, avg # of iterations = 2.7
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total cpu time spent up to now is 0.7 secs
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total energy = -55.69805063 Ry
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estimated scf accuracy < 0.00321472 Ry
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total magnetization = 3.15 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.15 Bohr mag/cell
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iteration # 4 ecut= 25.00 Ry beta= 0.20
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RMM-DIIS diagonalization
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ethr = 4.02E-05, avg # of iterations = 3.5
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total cpu time spent up to now is 0.8 secs
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total energy = -55.69848487 Ry
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estimated scf accuracy < 0.00475117 Ry
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total magnetization = 3.10 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.10 Bohr mag/cell
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iteration # 5 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 4.02E-05, avg # of iterations = 4.8
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total cpu time spent up to now is 1.1 secs
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total energy = -55.69963818 Ry
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estimated scf accuracy < 0.00002556 Ry
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total magnetization = 3.12 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.12 Bohr mag/cell
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iteration # 6 ecut= 25.00 Ry beta= 0.20
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RMM-DIIS diagonalization
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ethr = 3.20E-07, avg # of iterations = 3.7
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total cpu time spent up to now is 1.2 secs
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total energy = -55.69968148 Ry
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estimated scf accuracy < 0.00002999 Ry
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total magnetization = 3.14 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.14 Bohr mag/cell
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iteration # 7 ecut= 25.00 Ry beta= 0.20
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RMM-DIIS diagonalization
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ethr = 3.20E-07, avg # of iterations = 2.9
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total cpu time spent up to now is 1.3 secs
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total energy = -55.69965427 Ry
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estimated scf accuracy < 0.00004748 Ry
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total magnetization = 3.14 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.14 Bohr mag/cell
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iteration # 8 ecut= 25.00 Ry beta= 0.20
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RMM-DIIS diagonalization
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ethr = 3.20E-07, avg # of iterations = 3.1
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total cpu time spent up to now is 1.4 secs
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total energy = -55.69967841 Ry
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estimated scf accuracy < 0.00000188 Ry
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total magnetization = 3.17 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.17 Bohr mag/cell
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iteration # 9 ecut= 25.00 Ry beta= 0.20
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RMM-DIIS diagonalization
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ethr = 2.35E-08, avg # of iterations = 3.9
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total cpu time spent up to now is 1.6 secs
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total energy = -55.69968233 Ry
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estimated scf accuracy < 0.00000122 Ry
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total magnetization = 3.17 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.18 Bohr mag/cell
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iteration # 10 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.52E-08, avg # of iterations = 3.0
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.412804 (integrated on a sphere of radius 0.357)
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magnetization : 3.064655 0.000000 -0.000000
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magnetization/charge: 0.477896 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 3.064655 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 1.7 secs
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End of self-consistent calculation
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k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev):
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5.6980 6.4706 11.6751 11.6751 11.9018 13.4657 13.4657 14.6634
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14.6635 14.9250 16.5276 16.5276 38.7462 38.7462 39.4531 39.4534
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k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
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6.3628 7.1444 11.5786 11.6566 12.2004 13.1703 13.6046 14.5294
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14.6015 15.2515 16.1622 16.7000 36.2589 37.2019 37.8448 38.7805
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k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
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7.5618 8.3873 11.6142 11.6465 12.6187 12.6616 13.8635 14.4957
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14.5186 15.5608 15.7128 16.9731 33.8662 35.0492 35.4791 36.6424
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k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
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8.9394 9.9417 11.4551 11.8339 12.3079 13.1139 14.0825 14.4064
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14.7048 15.2271 16.2724 17.3563 31.7401 32.7145 33.1537 34.0012
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k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
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9.8484 10.8047 11.2894 12.1912 12.5730 13.2441 13.6101 15.0871
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15.5262 15.8149 16.8405 18.2388 29.6277 30.1009 31.1484 31.4627
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k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
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9.9285 10.1045 11.8330 12.4090 12.7204 13.1716 14.0638 15.6748
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16.2003 17.3605 18.3355 20.1530 27.4629 27.7463 28.9135 29.0790
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k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
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9.5640 9.5715 11.6855 11.7772 13.4280 13.8840 14.3733 16.5065
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17.0639 17.7250 21.5116 22.9164 25.5705 25.8420 26.8444 27.0456
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k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
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9.2736 9.2736 11.4411 11.4412 14.0721 14.4127 14.4127 17.3216
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17.7658 17.7658 24.4157 24.4157 24.8002 25.4998 25.4999 25.8534
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k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
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6.9748 7.7796 11.3159 11.5650 12.6754 13.2515 13.5277 14.2174
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14.4043 15.7698 16.2897 16.6100 33.9646 35.1496 36.7275 37.6008
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k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
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8.0239 8.9273 11.1722 11.5476 13.0257 13.2347 13.7478 14.0186
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14.1906 16.0448 16.3831 16.8485 31.1769 32.5562 34.9138 35.9055
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k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
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9.1037 10.3057 11.1853 11.5409 12.8499 13.6959 13.7930 14.1428
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14.4629 15.8360 16.9216 17.3631 28.6261 30.1616 32.6051 33.8026
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k = 0.1875 0.0625 0.0625 ( 148 PWs) bands (ev):
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6.3628 7.1444 11.5786 11.6566 12.2004 13.1704 13.6046 14.5294
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14.6015 15.2515 16.1622 16.7000 36.2589 37.2019 37.8448 38.7806
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k = 0.3125 0.0625 0.0625 ( 152 PWs) bands (ev):
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7.5618 8.3873 11.6142 11.6465 12.6187 12.6616 13.8635 14.4957
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14.5186 15.5608 15.7129 16.9731 33.8662 35.0492 35.4791 36.6423
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k = 0.4375 0.0625 0.0625 ( 156 PWs) bands (ev):
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8.9394 9.9417 11.4551 11.8339 12.3079 13.1139 14.0825 14.4063
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14.7048 15.2271 16.2724 17.3563 31.7402 32.7146 33.1538 34.0012
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k = 0.5625 0.0625 0.0625 ( 148 PWs) bands (ev):
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9.8484 10.8047 11.2894 12.1912 12.5730 13.2441 13.6101 15.0871
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15.5262 15.8149 16.8406 18.2388 29.6277 30.1009 31.1484 31.4626
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k = 0.6875 0.0625 0.0625 ( 146 PWs) bands (ev):
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9.9285 10.1045 11.8330 12.4091 12.7204 13.1715 14.0638 15.6748
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16.2003 17.3605 18.3355 20.1530 27.4630 27.7463 28.9136 29.0790
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k = 0.8125 0.0625 0.0625 ( 144 PWs) bands (ev):
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9.5640 9.5715 11.6855 11.7773 13.4280 13.8840 14.3733 16.5065
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17.0639 17.7250 21.5116 22.9164 25.5705 25.8420 26.8443 27.0456
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k = 0.1875 0.1875 0.0625 ( 151 PWs) bands (ev):
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6.9748 7.7796 11.3159 11.5649 12.6754 13.2515 13.5277 14.2175
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14.4043 15.7698 16.2898 16.6100 33.9647 35.1496 36.7275 37.6007
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k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev):
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8.0239 8.9273 11.1722 11.5476 13.0257 13.2347 13.7478 14.0186
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14.1906 16.0448 16.3831 16.8485 31.1769 32.5561 34.9138 35.9055
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k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev):
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8.0239 8.9273 11.1722 11.5476 13.0257 13.2347 13.7478 14.0186
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14.1906 16.0448 16.3831 16.8485 31.1770 32.5561 34.9138 35.9055
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k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev):
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9.1037 10.3057 11.1854 11.5409 12.8499 13.6959 13.7930 14.1428
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14.4629 15.8360 16.9216 17.3631 28.6261 30.1615 32.6051 33.8026
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k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev):
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9.1037 10.3057 11.1854 11.5409 12.8499 13.6959 13.7930 14.1428
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14.4628 15.8360 16.9216 17.3631 28.6261 30.1616 32.6050 33.8025
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the Fermi energy is 14.6610 ev
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! total energy = -55.69968421 Ry
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estimated scf accuracy < 0.00000017 Ry
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smearing contrib. (-TS) = 0.00388475 Ry
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internal energy E=F+TS = -55.70356896 Ry
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The total energy is F=E-TS. E is the sum of the following terms:
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one-electron contribution = 8.92889980 Ry
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hartree contribution = 6.13472577 Ry
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xc contribution = -26.12258247 Ry
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ewald contribution = -44.64461207 Ry
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total magnetization = 3.18 -0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.18 Bohr mag/cell
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convergence has been achieved in 10 iterations
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Writing output data file ./pwscf.save/
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init_run : 0.16s CPU 0.17s WALL ( 1 calls)
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electrons : 1.39s CPU 1.51s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.05s CPU 0.06s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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hinit0 : 0.09s CPU 0.10s WALL ( 1 calls)
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Called by electrons:
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|
c_bands : 1.06s CPU 1.17s WALL ( 10 calls)
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sum_band : 0.26s CPU 0.28s WALL ( 10 calls)
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|
v_of_rho : 0.01s CPU 0.01s WALL ( 11 calls)
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|
newd : 0.05s CPU 0.05s WALL ( 11 calls)
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|
mix_rho : 0.01s CPU 0.01s WALL ( 10 calls)
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Called by c_bands:
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|
init_us_2 : 0.01s CPU 0.01s WALL ( 462 calls)
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|
crmmdiagg : 0.25s CPU 0.29s WALL ( 132 calls)
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wfcrot : 0.25s CPU 0.27s WALL ( 154 calls)
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gsorth : 0.01s CPU 0.02s WALL ( 132 calls)
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Called by *rmmdiagg:
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|
h_psi : 0.62s CPU 0.69s WALL ( 943 calls)
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|
s_psi : 0.02s CPU 0.02s WALL ( 943 calls)
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|
g_psi : 0.00s CPU 0.00s WALL ( 298 calls)
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|
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Called by h_psi:
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|
h_psi:calbec : 0.02s CPU 0.02s WALL ( 943 calls)
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|
vloc_psi : 0.58s CPU 0.65s WALL ( 943 calls)
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|
add_vuspsi : 0.02s CPU 0.02s WALL ( 943 calls)
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|
|
|
General routines
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|
calbec : 0.02s CPU 0.02s WALL ( 1163 calls)
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|
fft : 0.01s CPU 0.01s WALL ( 217 calls)
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|
ffts : 0.00s CPU 0.00s WALL ( 84 calls)
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|
fftw : 0.56s CPU 0.62s WALL ( 47216 calls)
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|
interpolate : 0.00s CPU 0.00s WALL ( 44 calls)
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|
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Parallel routines
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|
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PWSCF : 1.60s CPU 1.79s WALL
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|
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|
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This run was terminated on: 20:32:57 15Jul2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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