mirror of https://gitlab.com/QEF/q-e.git
563 lines
20 KiB
Plaintext
563 lines
20 KiB
Plaintext
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Program PWSCF v.6.3rc starts on 22Jun2018 at 16: 3:29
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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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Reading input from x3lyp-O.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) = 3
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = X3LYP ( 9 14 28 13 0 0)
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EXX-fraction = 0.22
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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gamma-point specific algorithms are used
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Message from routine setup:
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the system is metallic, specify occupations
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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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EXX: grid of k+q points same as grid of k-points
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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 917 917 227 41757 41757 5201
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Max 920 920 230 41764 41764 5206
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Sum 3673 3673 917 167037 167037 20815
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bravais-lattice index = 1
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lattice parameter (alat) = 12.0000 a.u.
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unit-cell volume = 1728.0000 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 7.00 (up: 4.00, down: 3.00)
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 80.0000 Ry
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charge density cutoff = 320.0000 Ry
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cutoff for Fock operator = 160.0000 Ry
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convergence threshold = 1.0E-07
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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 = X3LYP ( 9 14 28 13 0 0)
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EXX-fraction = 0.22
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celldm(1)= 12.000000 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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for H read from file:
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/home/giannozz/espresso/q-e/test-suite/..//pseudo/H.blyp-vbc.UPF
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MD5 check sum: 56e1d0303bbd12a0d1bfe34f0c06793f
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Pseudo is Norm-conserving, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 243 points, 0 beta functions with:
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PseudoPot. # 2 for O read from file:
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/home/giannozz/espresso/q-e/test-suite/..//pseudo/O.blyp-mt.UPF
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MD5 check sum: c7cec848fda3f6555dda80a14d559813
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Pseudo is Norm-conserving, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 285 points, 1 beta functions with:
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l(1) = 0
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atomic species valence mass pseudopotential
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H 1.00 1.00000 H ( 1.00)
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O 6.00 16.00000 O ( 1.00)
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Starting magnetic structure
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atomic species magnetization
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H 0.000
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O 0.000
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6 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 H tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.0944863 0.0944863 0.0944863 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
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Estimated max dynamical RAM per process > 34.14 MB
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Estimated total dynamical RAM > 136.55 MB
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Generating pointlists ...
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new r_m : 0.0675 (alat units) 0.8101 (a.u.) for type 1
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new r_m : 0.0675 (alat units) 0.8101 (a.u.) for type 2
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Initial potential from superposition of free atoms
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Check: negative starting charge=(component1): -0.002976
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Check: negative starting charge=(component2): -0.002976
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starting charge 6.99999, renormalised to 7.00000
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negative rho (up, down): 2.976E-03 2.976E-03
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Starting wfcs are 5 randomized atomic wfcs
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total cpu time spent up to now is 2.4 secs
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 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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negative rho (up, down): 6.187E-04 6.942E-04
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total cpu time spent up to now is 4.3 secs
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total energy = -32.97414707 Ry
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Harris-Foulkes estimate = -33.02531622 Ry
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estimated scf accuracy < 0.20292402 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.00 Bohr mag/cell
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iteration # 2 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.90E-03, avg # of iterations = 3.0
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negative rho (up, down): 2.500E-04 2.871E-04
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total cpu time spent up to now is 6.3 secs
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total energy = -33.01081391 Ry
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Harris-Foulkes estimate = -33.05445691 Ry
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estimated scf accuracy < 0.09408868 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.03 Bohr mag/cell
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iteration # 3 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.34E-03, avg # of iterations = 2.0
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negative rho (up, down): 3.308E-07 6.348E-07
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total cpu time spent up to now is 8.4 secs
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total energy = -33.03779224 Ry
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Harris-Foulkes estimate = -33.03598110 Ry
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estimated scf accuracy < 0.00704197 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.04 Bohr mag/cell
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iteration # 4 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.01E-04, avg # of iterations = 2.0
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negative rho (up, down): 2.058E-09 1.189E-08
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total cpu time spent up to now is 10.5 secs
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total energy = -33.03929412 Ry
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Harris-Foulkes estimate = -33.03927294 Ry
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estimated scf accuracy < 0.00015686 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.06 Bohr mag/cell
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iteration # 5 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.24E-06, avg # of iterations = 2.5
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negative rho (up, down): 6.149E-08 1.260E-07
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total cpu time spent up to now is 12.8 secs
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total energy = -33.03935988 Ry
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Harris-Foulkes estimate = -33.03934009 Ry
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estimated scf accuracy < 0.00001754 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.06 Bohr mag/cell
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iteration # 6 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.51E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 15.1 secs
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total energy = -33.03936753 Ry
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Harris-Foulkes estimate = -33.03936610 Ry
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estimated scf accuracy < 0.00000089 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.06 Bohr mag/cell
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iteration # 7 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.27E-08, avg # of iterations = 2.5
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Magnetic moment per site:
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atom: 1 charge: 0.4040 magn: -0.0075 constr: 0.0000
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atom: 2 charge: 2.1913 magn: 0.3904 constr: 0.0000
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total cpu time spent up to now is 17.0 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-24.4839 -11.0355 -9.5440 -7.5627
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-22.8089 -10.4410 -6.9490 -5.6630
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highest occupied, lowest unoccupied level (ev): -6.9490 -5.6630
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! total energy = -33.03936795 Ry
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Harris-Foulkes estimate = -33.03936784 Ry
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estimated scf accuracy < 0.00000010 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.07 Bohr mag/cell
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convergence has been achieved in 7 iterations
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Using ACE for calculation of exact exchange
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EXX grid: 29447 G-vectors FFT dimensions: ( 50, 50, 50)
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 18.9 secs
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.27E-08, avg # of iterations = 5.0
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total cpu time spent up to now is 21.7 secs
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total energy = -32.99555977 Ry
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Harris-Foulkes estimate = -32.99567865 Ry
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estimated scf accuracy < 0.00020636 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.07 Bohr mag/cell
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iteration # 2 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.95E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 24.2 secs
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total energy = -32.99558125 Ry
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Harris-Foulkes estimate = -32.99560697 Ry
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estimated scf accuracy < 0.00004185 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.07 Bohr mag/cell
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iteration # 3 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.98E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 26.5 secs
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total energy = -32.99559150 Ry
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Harris-Foulkes estimate = -32.99559426 Ry
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estimated scf accuracy < 0.00000523 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.07 Bohr mag/cell
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iteration # 4 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.48E-08, avg # of iterations = 2.0
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Magnetic moment per site:
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atom: 1 charge: 0.4025 magn: -0.0083 constr: 0.0000
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atom: 2 charge: 2.1858 magn: 0.3915 constr: 0.0000
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total cpu time spent up to now is 28.4 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-27.4107 -12.6270 -11.3177 -9.2401
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-25.2175 -11.9229 -8.5055 -4.0171
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highest occupied, lowest unoccupied level (ev): -8.5055 -4.0171
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! total energy = -32.99559250 Ry
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Harris-Foulkes estimate = -32.99559249 Ry
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estimated scf accuracy < 0.00000002 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.07 Bohr mag/cell
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convergence has been achieved in 4 iterations
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Using ACE for calculation of exact exchange
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total energy = -32.99566953 Ry
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Harris-Foulkes estimate = -32.99566953 Ry
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est. exchange err (dexx) = 0.00007703 Ry
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- averaged Fock potential = 3.05602675 Ry
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+ Fock energy (ACE) = -1.52975509 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 29.0 secs
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.48E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 31.3 secs
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total energy = -32.99567574 Ry
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Harris-Foulkes estimate = -32.99567728 Ry
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estimated scf accuracy < 0.00000246 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.07 Bohr mag/cell
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iteration # 2 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.51E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 33.4 secs
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total energy = -32.99567624 Ry
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Harris-Foulkes estimate = -32.99567670 Ry
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estimated scf accuracy < 0.00000081 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.07 Bohr mag/cell
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iteration # 3 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.16E-08, avg # of iterations = 2.0
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Magnetic moment per site:
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atom: 1 charge: 0.4024 magn: -0.0086 constr: 0.0000
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atom: 2 charge: 2.1857 magn: 0.3922 constr: 0.0000
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total cpu time spent up to now is 35.3 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-27.4130 -12.6250 -11.3144 -9.2402
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-25.2115 -11.9191 -8.5001 -4.0060
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highest occupied, lowest unoccupied level (ev): -8.5001 -4.0060
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! total energy = -32.99567643 Ry
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Harris-Foulkes estimate = -32.99567644 Ry
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estimated scf accuracy < 0.00000003 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.07 Bohr mag/cell
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convergence has been achieved in 3 iterations
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Using ACE for calculation of exact exchange
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total energy = -32.99567722 Ry
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Harris-Foulkes estimate = -32.99567723 Ry
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est. exchange err (dexx) = 0.00000079 Ry
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- averaged Fock potential = 3.05990536 Ry
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+ Fock energy (ACE) = -1.53015107 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 35.9 secs
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.16E-08, avg # of iterations = 2.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 2.78E-10, avg # of iterations = 1.0
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Magnetic moment per site:
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atom: 1 charge: 0.4024 magn: -0.0087 constr: 0.0000
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atom: 2 charge: 2.1856 magn: 0.3924 constr: 0.0000
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total cpu time spent up to now is 38.1 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-27.4120 -12.6242 -11.3129 -9.2394
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-25.2086 -11.9175 -8.4977 -4.0034
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highest occupied, lowest unoccupied level (ev): -8.4977 -4.0034
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! total energy = -32.99567736 Ry
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Harris-Foulkes estimate = -32.99567735 Ry
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estimated scf accuracy < 0.00000002 Ry
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total magnetization = 1.00 Bohr mag/cell
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absolute magnetization = 1.07 Bohr mag/cell
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convergence has been achieved in 1 iterations
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Using ACE for calculation of exact exchange
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!! total energy = -32.99567739 Ry
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Harris-Foulkes estimate = -32.99567738 Ry
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est. exchange err (dexx) = 0.00000003 Ry
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- averaged Fock potential = 3.06032227 Ry
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+ Fock energy (ACE) = -1.53017124 Ry
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EXX self-consistency reached
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.05573716 0.05573716 0.05573716
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atom 2 type 2 force = -0.05573716 -0.05573716 -0.05573716
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Total force = 0.136528 Total SCF correction = 0.000257
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Writing output data file pwscf.save/
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init_run : 0.46s CPU 1.73s WALL ( 1 calls)
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electrons : 8.37s CPU 32.90s WALL ( 4 calls)
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forces : 0.05s CPU 0.12s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.06s CPU 0.23s WALL ( 1 calls)
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potinit : 0.33s CPU 1.26s WALL ( 1 calls)
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hinit0 : 0.03s CPU 0.11s WALL ( 1 calls)
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Called by electrons:
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c_bands : 2.21s CPU 9.34s WALL ( 16 calls)
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sum_band : 1.00s CPU 4.19s WALL ( 16 calls)
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v_of_rho : 4.95s CPU 18.24s WALL ( 17 calls)
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mix_rho : 0.52s CPU 2.07s WALL ( 16 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.04s WALL ( 68 calls)
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regterg : 2.19s CPU 9.09s WALL ( 32 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 2.07s CPU 8.54s WALL ( 108 calls)
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g_psi : 0.02s CPU 0.03s WALL ( 74 calls)
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rdiaghg : 0.03s CPU 0.07s WALL ( 98 calls)
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Called by h_psi:
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h_psi:pot : 2.03s CPU 8.35s WALL ( 108 calls)
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h_psi:calbec : 0.03s CPU 0.26s WALL ( 108 calls)
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vloc_psi : 1.99s CPU 8.08s WALL ( 108 calls)
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add_vuspsi : 0.00s CPU 0.01s WALL ( 108 calls)
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General routines
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calbec : 0.08s CPU 0.49s WALL ( 212 calls)
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fft : 2.42s CPU 9.77s WALL ( 248 calls)
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ffts : 0.26s CPU 1.22s WALL ( 32 calls)
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|
fftw : 2.01s CPU 8.66s WALL ( 472 calls)
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|
fftc : 0.26s CPU 1.18s WALL ( 128 calls)
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fftcw : 0.07s CPU 0.52s WALL ( 64 calls)
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|
Parallel routines
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|
fft_scatt_xy : 0.57s CPU 1.66s WALL ( 944 calls)
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fft_scatt_yz : 2.19s CPU 14.20s WALL ( 944 calls)
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|
EXX routines
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|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
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|
exxinit : 0.10s CPU 0.42s WALL ( 4 calls)
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|
vexx : 0.41s CPU 1.76s WALL ( 8 calls)
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|
matcalc : 0.05s CPU 0.22s WALL ( 96 calls)
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|
aceupdate : 0.00s CPU 0.00s WALL ( 8 calls)
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vexxace : 0.06s CPU 0.23s WALL ( 74 calls)
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|
aceinit : 0.41s CPU 1.78s WALL ( 8 calls)
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PWSCF : 9.93s CPU 38.83s WALL
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This run was terminated on: 16: 4: 8 22Jun2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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