mirror of https://gitlab.com/QEF/q-e.git
561 lines
21 KiB
Plaintext
561 lines
21 KiB
Plaintext
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Program PWSCF v.6.5 starts on 30Apr2020 at 7: 7:44
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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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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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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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Fft bands division: nmany = 1
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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) = 3
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file Ni.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D 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 112 40 15 1604 351 82
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Max 113 41 16 1607 354 83
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Sum 451 163 61 6423 1411 331
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6500 a.u.
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unit-cell volume = 73.5199 (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 = 18.00
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number of Kohn-Sham states= 13
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kinetic-energy cutoff = 27.0000 Ry
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charge density cutoff = 300.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PW PBX PBC
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( 1 4 3 4 0 0 0)
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celldm(1)= 6.650000 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 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Ni read from file:
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../../pseudo/Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
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MD5 check sum: fbefc39d1c7a23316498c537dff19ba3
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Pseudo is Projector augmented-wave + core cor, Zval = 18.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Shape of augmentation charge: PSQ
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Using radial grid of 1195 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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Ni 18.00 58.69340 Ni( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Ni 0.500
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48 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 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
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k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
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k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
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k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
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k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
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k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
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k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000
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k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
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k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
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k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
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Dense grid: 6423 G-vectors FFT dimensions: ( 25, 25, 25)
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Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 7.82 MB
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Estimated total dynamical RAM > 31.26 MB
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Check: negative core charge= -0.000008
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Generating pointlists ...
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new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1
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Initial potential from superposition of free atoms
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starting charge 17.99975, renormalised to 18.00000
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Starting wfcs are 10 randomized atomic wfcs + 3 random wfcs
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Checking if some PAW data can be deallocated...
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total cpu time spent up to now is 0.6 secs
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Self-consistent Calculation
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iteration # 1 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.1
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total cpu time spent up to now is 0.9 secs
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total energy = -418.38304088 Ry
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estimated scf accuracy < 6.01896294 Ry
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total magnetization = 2.77 Bohr mag/cell
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absolute magnetization = 2.81 Bohr mag/cell
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iteration # 2 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 1.1 secs
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total energy = -419.77908504 Ry
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estimated scf accuracy < 10.13430084 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.21 Bohr mag/cell
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iteration # 3 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 1.3 secs
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total energy = -421.14966042 Ry
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estimated scf accuracy < 0.22412075 Ry
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total magnetization = 1.28 Bohr mag/cell
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absolute magnetization = 1.29 Bohr mag/cell
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iteration # 4 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.25E-03, avg # of iterations = 1.4
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total cpu time spent up to now is 1.5 secs
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total energy = -421.19000931 Ry
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estimated scf accuracy < 0.03920806 Ry
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total magnetization = 0.54 Bohr mag/cell
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absolute magnetization = 0.62 Bohr mag/cell
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iteration # 5 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.18E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 1.7 secs
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total energy = -421.19033076 Ry
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estimated scf accuracy < 0.01155070 Ry
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total magnetization = 0.53 Bohr mag/cell
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absolute magnetization = 0.57 Bohr mag/cell
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iteration # 6 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.42E-05, avg # of iterations = 1.2
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total cpu time spent up to now is 1.8 secs
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total energy = -421.19269324 Ry
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estimated scf accuracy < 0.00110684 Ry
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total magnetization = 0.39 Bohr mag/cell
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absolute magnetization = 0.40 Bohr mag/cell
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iteration # 7 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.15E-06, avg # of iterations = 1.1
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total cpu time spent up to now is 2.0 secs
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total energy = -421.19264502 Ry
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estimated scf accuracy < 0.00089405 Ry
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total magnetization = 0.36 Bohr mag/cell
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absolute magnetization = 0.37 Bohr mag/cell
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iteration # 8 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.97E-06, avg # of iterations = 1.3
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total cpu time spent up to now is 2.2 secs
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total energy = -421.19364545 Ry
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estimated scf accuracy < 0.00026401 Ry
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total magnetization = 0.23 Bohr mag/cell
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absolute magnetization = 0.24 Bohr mag/cell
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iteration # 9 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.47E-06, avg # of iterations = 1.5
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total cpu time spent up to now is 2.4 secs
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total energy = -421.19411688 Ry
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estimated scf accuracy < 0.00009266 Ry
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total magnetization = 0.14 Bohr mag/cell
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absolute magnetization = 0.14 Bohr mag/cell
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iteration # 10 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.15E-07, avg # of iterations = 1.2
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total cpu time spent up to now is 2.6 secs
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total energy = -421.19413507 Ry
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estimated scf accuracy < 0.00001137 Ry
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total magnetization = 0.15 Bohr mag/cell
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absolute magnetization = 0.15 Bohr mag/cell
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iteration # 11 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.32E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 2.8 secs
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total energy = -421.19415241 Ry
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estimated scf accuracy < 0.00000348 Ry
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total magnetization = 0.12 Bohr mag/cell
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absolute magnetization = 0.12 Bohr mag/cell
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iteration # 12 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.93E-08, avg # of iterations = 1.9
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total cpu time spent up to now is 2.9 secs
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total energy = -421.19416191 Ry
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estimated scf accuracy < 0.00000256 Ry
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total magnetization = 0.10 Bohr mag/cell
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absolute magnetization = 0.10 Bohr mag/cell
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iteration # 13 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.42E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 3.1 secs
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total energy = -421.19415843 Ry
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estimated scf accuracy < 0.00000305 Ry
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total magnetization = 0.11 Bohr mag/cell
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absolute magnetization = 0.11 Bohr mag/cell
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iteration # 14 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.42E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 3.3 secs
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total energy = -421.19417467 Ry
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estimated scf accuracy < 0.00000067 Ry
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total magnetization = 0.08 Bohr mag/cell
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absolute magnetization = 0.08 Bohr mag/cell
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iteration # 15 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.74E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 3.5 secs
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total energy = -421.19417370 Ry
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estimated scf accuracy < 0.00000058 Ry
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total magnetization = 0.08 Bohr mag/cell
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absolute magnetization = 0.08 Bohr mag/cell
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iteration # 16 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.21E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 3.7 secs
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total energy = -421.19415338 Ry
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estimated scf accuracy < 0.00000032 Ry
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total magnetization = 0.07 Bohr mag/cell
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absolute magnetization = 0.07 Bohr mag/cell
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iteration # 17 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.76E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 3.9 secs
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total energy = -421.19417871 Ry
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estimated scf accuracy < 0.00000004 Ry
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total magnetization = 0.03 Bohr mag/cell
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absolute magnetization = 0.03 Bohr mag/cell
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iteration # 18 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.23E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 4.1 secs
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total energy = -421.19417660 Ry
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estimated scf accuracy < 0.00000005 Ry
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total magnetization = 0.04 Bohr mag/cell
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absolute magnetization = 0.04 Bohr mag/cell
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iteration # 19 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.23E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 4.3 secs
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total energy = -421.19416541 Ry
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estimated scf accuracy < 0.00000002 Ry
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total magnetization = 0.02 Bohr mag/cell
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absolute magnetization = 0.02 Bohr mag/cell
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iteration # 20 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.08E-10, avg # of iterations = 3.0
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Magnetic moment per site:
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atom: 1 charge: 16.5719 magn: -0.0039 constr: 0.0000
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total cpu time spent up to now is 4.5 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-93.2760 -45.0268 -44.4041 -44.4041 10.0758 17.0604 17.0604 17.5597
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17.8870 17.8870 38.8016 42.9555 44.4359
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k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
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-93.1755 -45.0207 -43.7340 -43.3570 12.8159 16.8191 17.6475 18.3284
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18.3793 18.8865 31.2287 36.7232 43.4822
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k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
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-93.1773 -45.3659 -44.0483 -43.3966 15.1708 16.6791 17.1227 18.0818
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18.9654 19.6537 24.8988 37.4978 39.9306
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k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
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-93.1793 -44.5386 -44.2771 -42.7369 11.5749 17.0515 17.5722 18.1895
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18.3150 19.7821 35.5001 40.0943 40.2683
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k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
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-93.2383 -45.6656 -45.2014 -44.4528 13.8320 15.5087 16.4982 17.5070
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17.5939 18.4870 31.9452 34.8007 36.1537
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k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
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-93.2298 -45.8602 -45.4633 -44.4141 14.8865 15.7652 16.1637 17.2987
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17.6022 22.6941 26.2612 29.7674 32.5573
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k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
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-93.1874 -45.4340 -44.3970 -43.6402 14.5988 16.0414 17.1738 17.8888
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18.2215 19.9875 27.8616 33.8226 36.9158
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k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
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-93.1876 -45.8744 -44.4629 -43.9070 14.8896 16.7146 17.0405 17.6046
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18.0311 20.6139 28.8560 30.7429 34.1069
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k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
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-93.2053 -45.3062 -44.1478 -44.1478 13.8048 16.9505 16.9505 17.7081
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18.4954 18.4954 26.7322 40.7312 42.9690
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k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
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-93.2146 -45.7093 -44.5157 -44.3994 15.3104 15.8864 16.9183 16.9619
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18.0940 21.6278 25.2165 31.3593 38.0426
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------ SPIN DOWN ----------
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k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-93.2803 -45.0310 -44.4083 -44.4083 10.0745 17.0556 17.0556 17.5561
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17.8832 17.8832 38.8000 42.9545 44.4342
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k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
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-93.1797 -45.0249 -43.7383 -43.3613 12.8143 16.8159 17.6430 18.3247
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18.3754 18.8820 31.2267 36.7215 43.4809
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k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
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-93.1816 -45.3702 -44.0526 -43.4008 15.1682 16.6762 17.1185 18.0779
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18.9610 19.6508 24.8962 37.4963 39.9285
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k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
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-93.1836 -44.5428 -44.2813 -42.7412 11.5735 17.0467 17.5687 18.1857
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18.3114 19.7775 35.4983 40.0924 40.2671
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k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
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-93.2425 -45.6698 -45.2056 -44.4570 13.8301 15.5050 16.4932 17.5033
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17.5905 18.4832 31.9433 34.7990 36.1518
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k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
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-93.2340 -45.8644 -45.4676 -44.4184 14.8829 15.7619 16.1600 17.2944
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17.5985 22.6918 26.2590 29.7653 32.5553
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k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
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-93.1916 -45.4383 -44.4013 -43.6444 14.5967 16.0380 17.1699 17.8850
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18.2171 19.9840 27.8595 33.8208 36.9139
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k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
|
|
|
|
-93.1919 -45.8787 -44.4671 -43.9112 14.8863 16.7113 17.0361 17.6012
|
|
18.0267 20.6116 28.8537 30.7409 34.1051
|
|
|
|
k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
|
|
|
|
-93.2096 -45.3104 -44.1520 -44.1520 13.8030 16.9466 16.9466 17.7056
|
|
18.4909 18.4909 26.7299 40.7306 42.9669
|
|
|
|
k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
|
|
|
|
-93.2189 -45.7135 -44.5199 -44.4036 15.3074 15.8831 16.9147 16.9580
|
|
18.0894 21.6253 25.2141 31.3573 38.0406
|
|
|
|
the Fermi energy is 18.5313 ev
|
|
|
|
! total energy = -421.19417984 Ry
|
|
|
|
total all-electron energy = -3033.626287 Ry
|
|
estimated scf accuracy < 5.9E-09 Ry
|
|
smearing contrib. (-TS) = 0.00268909 Ry
|
|
internal energy E=F+TS = -421.19686894 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -170.73958478 Ry
|
|
hartree contribution = 97.02836096 Ry
|
|
xc contribution = -33.53907065 Ry
|
|
ewald contribution = -223.38275369 Ry
|
|
one-center paw contrib. = -90.56382078 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 0.00 Bohr mag/cell
|
|
|
|
convergence has been achieved in 20 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
Writing output data file ./nickelpaw.save/
|
|
|
|
init_run : 0.18s CPU 0.21s WALL ( 1 calls)
|
|
electrons : 3.46s CPU 3.88s WALL ( 1 calls)
|
|
forces : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
potinit : 0.10s CPU 0.12s WALL ( 1 calls)
|
|
hinit0 : 0.05s CPU 0.06s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.20s CPU 1.29s WALL ( 20 calls)
|
|
sum_band : 0.21s CPU 0.24s WALL ( 20 calls)
|
|
v_of_rho : 0.07s CPU 0.08s WALL ( 21 calls)
|
|
newd : 0.06s CPU 0.07s WALL ( 21 calls)
|
|
PAW_pot : 1.98s CPU 2.29s WALL ( 21 calls)
|
|
mix_rho : 0.01s CPU 0.01s WALL ( 20 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 840 calls)
|
|
cegterg : 1.17s CPU 1.25s WALL ( 400 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.58s CPU 0.62s WALL ( 1116 calls)
|
|
h_psi : 0.45s CPU 0.48s WALL ( 1136 calls)
|
|
s_psi : 0.01s CPU 0.01s WALL ( 1136 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 716 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.02s CPU 0.02s WALL ( 1136 calls)
|
|
vloc_psi : 0.41s CPU 0.44s WALL ( 1136 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 1136 calls)
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.03s WALL ( 1616 calls)
|
|
fft : 0.04s CPU 0.05s WALL ( 538 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 82 calls)
|
|
fftw : 0.44s CPU 0.49s WALL ( 29838 calls)
|
|
interpolate : 0.01s CPU 0.01s WALL ( 42 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.05s CPU 0.06s WALL ( 30458 calls)
|
|
fft_scatt_yz : 0.20s CPU 0.22s WALL ( 30458 calls)
|
|
|
|
PWSCF : 4.05s CPU 4.54s WALL
|
|
|
|
|
|
This run was terminated on: 7: 7:48 30Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|