mirror of https://gitlab.com/QEF/q-e.git
628 lines
23 KiB
Plaintext
628 lines
23 KiB
Plaintext
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Program PWSCF v.6.4.1 starts on 26Nov2019 at 19:20:16
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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 1 processors
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MPI processes distributed on 1 nodes
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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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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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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: 6e86b733589c3ad8389697b807d86aa7
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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 > 26.94 MB
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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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Check: negative core charge= -0.000008
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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 1.2 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 1.8 secs
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total energy = -418.37413927 Ry
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Harris-Foulkes estimate = -421.44121812 Ry
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estimated scf accuracy < 6.03010842 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 2.3 secs
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total energy = -419.77884683 Ry
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Harris-Foulkes estimate = -423.83020978 Ry
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estimated scf accuracy < 10.15456286 Ry
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total magnetization = 0.00 Bohr mag/cell
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absolute magnetization = 0.20 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 2.7 secs
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total energy = -421.14942008 Ry
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Harris-Foulkes estimate = -421.10945655 Ry
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estimated scf accuracy < 0.22492088 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 3.1 secs
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total energy = -421.19000057 Ry
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Harris-Foulkes estimate = -421.18955873 Ry
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estimated scf accuracy < 0.03986018 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 = 2.21E-04, 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 = -421.19031269 Ry
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Harris-Foulkes estimate = -421.19119054 Ry
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estimated scf accuracy < 0.01171455 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 = 6.51E-05, avg # of iterations = 1.2
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total cpu time spent up to now is 3.9 secs
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total energy = -421.19269571 Ry
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Harris-Foulkes estimate = -421.19240400 Ry
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estimated scf accuracy < 0.00110317 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 = 6.13E-06, avg # of iterations = 1.1
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total cpu time spent up to now is 4.3 secs
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total energy = -421.19260586 Ry
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Harris-Foulkes estimate = -421.19273956 Ry
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estimated scf accuracy < 0.00089308 Ry
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total magnetization = 0.35 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 = 4.96E-06, avg # of iterations = 1.4
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total cpu time spent up to now is 4.7 secs
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total energy = -421.19368234 Ry
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Harris-Foulkes estimate = -421.19355680 Ry
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estimated scf accuracy < 0.00025150 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 = 1.40E-06, avg # of iterations = 1.5
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total cpu time spent up to now is 5.1 secs
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total energy = -421.19411821 Ry
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Harris-Foulkes estimate = -421.19401032 Ry
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estimated scf accuracy < 0.00009466 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 = 5.26E-07, avg # of iterations = 1.1
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total cpu time spent up to now is 5.6 secs
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total energy = -421.19413430 Ry
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Harris-Foulkes estimate = -421.19413895 Ry
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estimated scf accuracy < 0.00001129 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 = 6.27E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 6.0 secs
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total energy = -421.19415256 Ry
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Harris-Foulkes estimate = -421.19415728 Ry
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estimated scf accuracy < 0.00000343 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 = 1.91E-08, avg # of iterations = 1.9
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total cpu time spent up to now is 6.4 secs
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total energy = -421.19416167 Ry
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Harris-Foulkes estimate = -421.19416352 Ry
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estimated scf accuracy < 0.00000259 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 = 1.44E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 6.8 secs
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total energy = -421.19415811 Ry
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Harris-Foulkes estimate = -421.19416298 Ry
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estimated scf accuracy < 0.00000310 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 = 1.44E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 7.2 secs
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total energy = -421.19417476 Ry
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Harris-Foulkes estimate = -421.19417431 Ry
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estimated scf accuracy < 0.00000066 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 = 3.66E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 7.6 secs
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total energy = -421.19417472 Ry
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Harris-Foulkes estimate = -421.19417494 Ry
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estimated scf accuracy < 0.00000057 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 = 3.16E-09, avg # of iterations = 1.7
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total cpu time spent up to now is 8.0 secs
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total energy = -421.19414921 Ry
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Harris-Foulkes estimate = -421.19417615 Ry
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estimated scf accuracy < 0.00000037 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 = 2.04E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 8.4 secs
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total energy = -421.19417920 Ry
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Harris-Foulkes estimate = -421.19417890 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 = 2.45E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 8.8 secs
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total energy = -421.19417837 Ry
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Harris-Foulkes estimate = -421.19417923 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 # 19 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.28E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 9.3 secs
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total energy = -421.19416369 Ry
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Harris-Foulkes estimate = -421.19417950 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 = 1.19E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 9.7 secs
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total energy = -421.19417974 Ry
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Harris-Foulkes estimate = -421.19417963 Ry
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estimated scf accuracy < 0.00000002 Ry
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total magnetization = -0.01 Bohr mag/cell
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absolute magnetization = 0.01 Bohr mag/cell
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iteration # 21 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.13E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 10.1 secs
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total energy = -421.19417945 Ry
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Harris-Foulkes estimate = -421.19417975 Ry
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estimated scf accuracy < 0.00000002 Ry
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total magnetization = -0.01 Bohr mag/cell
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absolute magnetization = 0.01 Bohr mag/cell
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iteration # 22 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.13E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 10.5 secs
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total energy = -421.19417963 Ry
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Harris-Foulkes estimate = -421.19417973 Ry
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estimated scf accuracy < 0.00000002 Ry
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total magnetization = -0.01 Bohr mag/cell
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absolute magnetization = 0.01 Bohr mag/cell
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iteration # 23 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.13E-10, avg # of iterations = 1.9
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total cpu time spent up to now is 10.9 secs
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total energy = -421.19417952 Ry
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Harris-Foulkes estimate = -421.19417974 Ry
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estimated scf accuracy < 0.00000002 Ry
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total magnetization = -0.01 Bohr mag/cell
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absolute magnetization = 0.01 Bohr mag/cell
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iteration # 24 ecut= 27.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.63E-11, avg # of iterations = 2.0
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Magnetic moment per site:
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atom: 1 charge: 16.5720 magn: -0.0089 constr: 0.0000
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total cpu time spent up to now is 11.3 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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-93.2734 -45.0242 -44.4014 -44.4014 10.0758 17.0624 17.0624 17.5623
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17.8896 17.8896 38.8017 42.9551 44.4362
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k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
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-93.1728 -45.0181 -43.7314 -43.3544 12.8161 16.8213 17.6495 18.3308
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18.3820 18.8884 31.2292 36.7235 43.4820
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k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
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-93.1746 -45.3634 -44.0457 -43.3940 15.1721 16.6804 17.1253 18.0840
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18.9673 19.6550 24.9001 37.4978 39.9309
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k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
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-93.1767 -44.5360 -44.2745 -42.7344 11.5749 17.0535 17.5747 18.1921
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18.3175 19.7839 35.5005 40.0947 40.2681
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k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
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-93.2356 -45.6630 -45.1988 -44.4502 13.8323 15.5112 16.5001 17.5098
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17.5960 18.4889 31.9456 34.8009 36.1540
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k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
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-93.2271 -45.8576 -45.4607 -44.4115 14.8879 15.7675 16.1657 17.3008
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17.6049 22.6949 26.2619 29.7678 32.5576
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k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
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-93.1847 -45.4314 -44.3944 -43.6376 14.5996 16.0435 17.1762 17.8911
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18.2235 19.9892 27.8623 33.8229 36.9160
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k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
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-93.1850 -45.8719 -44.4603 -43.9044 14.8908 16.7168 17.0430 17.6068
|
|
18.0335 20.6145 28.8565 30.7433 34.1071
|
|
|
|
k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
|
|
|
|
-93.2026 -45.3036 -44.1452 -44.1452 13.8053 16.9533 16.9533 17.7095
|
|
18.4973 18.4973 26.7331 40.7307 42.9693
|
|
|
|
k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
|
|
|
|
-93.2119 -45.7067 -44.5131 -44.3968 15.3117 15.8882 16.9204 16.9647
|
|
18.0959 21.6287 25.2174 31.3596 38.0429
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
|
|
|
|
-93.2834 -45.0340 -44.4113 -44.4113 10.0746 17.0532 17.0532 17.5532
|
|
17.8803 17.8803 38.7998 42.9549 44.4339
|
|
|
|
k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev):
|
|
|
|
-93.1829 -45.0279 -43.7413 -43.3643 12.8141 16.8134 17.6407 18.3220
|
|
18.3724 18.8797 31.2260 36.7212 43.4811
|
|
|
|
k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev):
|
|
|
|
-93.1847 -45.3732 -44.0556 -43.4038 15.1667 16.6747 17.1155 18.0755
|
|
18.9587 19.6492 24.8947 37.4962 39.9282
|
|
|
|
k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev):
|
|
|
|
-93.1867 -44.5459 -44.2843 -42.7442 11.5735 17.0444 17.5659 18.1827
|
|
18.3085 19.7754 35.4978 40.0920 40.2672
|
|
|
|
k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev):
|
|
|
|
-93.2456 -45.6728 -45.2087 -44.4600 13.8298 15.5022 16.4909 17.5002
|
|
17.5881 18.4811 31.9428 34.7987 36.1515
|
|
|
|
k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev):
|
|
|
|
-93.2372 -45.8674 -45.4706 -44.4214 14.8813 15.7593 16.1577 17.2920
|
|
17.5954 22.6909 26.2582 29.7648 32.5550
|
|
|
|
k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev):
|
|
|
|
-93.1947 -45.4413 -44.4043 -43.6474 14.5958 16.0357 17.1672 17.8823
|
|
18.2148 19.9820 27.8587 33.8204 36.9136
|
|
|
|
k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev):
|
|
|
|
-93.1950 -45.8817 -44.4701 -43.9142 14.8849 16.7089 17.0333 17.5987
|
|
18.0240 20.6108 28.8530 30.7404 34.1049
|
|
|
|
k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev):
|
|
|
|
-93.2127 -45.3134 -44.1550 -44.1550 13.8024 16.9435 16.9435 17.7040
|
|
18.4887 18.4887 26.7289 40.7311 42.9665
|
|
|
|
k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev):
|
|
|
|
-93.2220 -45.7165 -44.5229 -44.4067 15.3059 15.8810 16.9124 16.9548
|
|
18.0871 21.6241 25.2130 31.3568 38.0403
|
|
|
|
the Fermi energy is 18.5312 ev
|
|
|
|
! total energy = -421.19417981 Ry
|
|
Harris-Foulkes estimate = -421.19417981 Ry
|
|
estimated scf accuracy < 6.2E-09 Ry
|
|
|
|
total all-electron energy = -3033.626287 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -170.74020469 Ry
|
|
hartree contribution = 97.02907363 Ry
|
|
xc contribution = -33.53916261 Ry
|
|
ewald contribution = -223.38275369 Ry
|
|
one-center paw contrib. = -90.56382156 Ry
|
|
smearing contrib. (-TS) = 0.00268911 Ry
|
|
|
|
total magnetization = -0.01 Bohr mag/cell
|
|
absolute magnetization = 0.01 Bohr mag/cell
|
|
|
|
convergence has been achieved in 24 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 ./nipaw.save/
|
|
|
|
init_run : 0.72s CPU 0.75s WALL ( 1 calls)
|
|
electrons : 10.08s CPU 10.10s WALL ( 1 calls)
|
|
forces : 0.03s CPU 0.04s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
potinit : 0.34s CPU 0.36s WALL ( 1 calls)
|
|
hinit0 : 0.32s CPU 0.33s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.42s CPU 1.42s WALL ( 24 calls)
|
|
sum_band : 0.72s CPU 0.73s WALL ( 24 calls)
|
|
v_of_rho : 0.37s CPU 0.36s WALL ( 25 calls)
|
|
newd : 0.20s CPU 0.21s WALL ( 25 calls)
|
|
PAW_pot : 7.66s CPU 7.67s WALL ( 25 calls)
|
|
mix_rho : 0.02s CPU 0.03s WALL ( 24 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.05s WALL ( 1000 calls)
|
|
cegterg : 1.28s CPU 1.28s WALL ( 480 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 480 calls)
|
|
addusdens : 0.46s CPU 0.46s WALL ( 24 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.87s CPU 0.91s WALL ( 1328 calls)
|
|
s_psi : 0.01s CPU 0.02s WALL ( 1328 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 828 calls)
|
|
cdiaghg : 0.30s CPU 0.28s WALL ( 1308 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.02s CPU 0.02s WALL ( 1328 calls)
|
|
vloc_psi : 0.80s CPU 0.86s WALL ( 1328 calls)
|
|
add_vuspsi : 0.04s CPU 0.02s WALL ( 1328 calls)
|
|
|
|
General routines
|
|
calbec : 0.03s CPU 0.03s WALL ( 1888 calls)
|
|
fft : 0.09s CPU 0.08s WALL ( 638 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 98 calls)
|
|
fftw : 0.85s CPU 0.91s WALL ( 35178 calls)
|
|
interpolate : 0.01s CPU 0.01s WALL ( 50 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 11.33s CPU 11.39s WALL
|
|
|
|
|
|
This run was terminated on: 19:20:27 26Nov2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|