mirror of https://gitlab.com/QEF/q-e.git
607 lines
23 KiB
Plaintext
607 lines
23 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:39:16
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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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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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R & G space division: proc/nbgrp/npool/nimage = 4
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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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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 = GAUPBE ( 1 4 20 4 0 0)
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EXX-fraction = 0.24
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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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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EXX: setup a grid of 80 q-points centered on each k-point
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(k+q)-points:
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0.1250000 0.1250000 0.1250000 1 1
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-0.3750000 0.6250000 -0.3750000 10 11
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-0.3750000 -0.3750000 -0.3750000 9 -1
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0.1250000 -0.8750000 0.1250000 4 -11
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-0.3750000 -0.3750000 0.6250000 10 2
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-0.8750000 0.1250000 0.1250000 4 -8
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0.1250000 0.1250000 -0.8750000 4 -2
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0.6250000 -0.3750000 -0.3750000 10 8
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0.1250000 0.1250000 0.3750000 2 1
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-0.3750000 0.6250000 -0.1250000 6 11
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-0.3750000 -0.3750000 -0.1250000 5 -9
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0.1250000 -0.8750000 0.3750000 7 -23
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0.6250000 0.6250000 -0.1250000 8 -10
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-0.8750000 0.1250000 0.3750000 7 -8
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0.1250000 0.1250000 -0.6250000 3 -2
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0.6250000 -0.3750000 -0.1250000 6 19
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0.1250000 0.1250000 0.6250000 3 1
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-0.3750000 0.6250000 0.1250000 6 -12
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-0.3750000 -0.3750000 0.1250000 5 10
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-0.8750000 0.1250000 -0.3750000 7 7
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0.6250000 0.6250000 0.1250000 8 9
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0.1250000 -0.8750000 -0.3750000 7 21
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0.1250000 0.1250000 -0.3750000 2 -2
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0.6250000 -0.3750000 0.1250000 6 -17
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0.1250000 0.1250000 0.8750000 4 1
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-0.3750000 0.6250000 0.3750000 10 -12
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-0.3750000 -0.3750000 0.3750000 9 2
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-0.8750000 0.1250000 -0.1250000 4 7
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-0.3750000 -0.3750000 -0.6250000 10 -1
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0.1250000 -0.8750000 -0.1250000 4 12
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0.1250000 0.1250000 -0.1250000 1 -2
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0.6250000 -0.3750000 0.3750000 10 -7
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0.1250000 0.3750000 0.3750000 5 1
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-0.3750000 0.8750000 -0.1250000 7 11
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-0.3750000 -0.1250000 -0.1250000 2 -5
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0.1250000 -0.6250000 0.3750000 6 -23
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-0.3750000 -0.1250000 0.8750000 7 13
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0.1250000 -0.6250000 -0.6250000 8 4
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0.1250000 0.3750000 -0.6250000 6 -2
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0.6250000 -0.1250000 -0.1250000 3 8
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0.1250000 0.3750000 0.6250000 6 1
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-0.3750000 0.8750000 0.1250000 7 -12
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-0.3750000 -0.1250000 0.1250000 2 6
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0.1250000 -0.6250000 0.6250000 8 -3
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-0.3750000 -0.1250000 -0.8750000 7 -14
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0.1250000 -0.6250000 -0.3750000 6 21
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0.1250000 0.3750000 -0.3750000 5 -2
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0.6250000 -0.1250000 0.1250000 3 -7
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0.1250000 0.3750000 0.8750000 7 1
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0.6250000 -0.1250000 -0.6250000 8 8
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-0.3750000 -0.1250000 0.3750000 5 6
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-0.8750000 0.3750000 -0.1250000 7 17
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-0.3750000 -0.1250000 -0.6250000 6 -14
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0.1250000 -0.6250000 -0.1250000 3 12
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0.1250000 0.3750000 -0.1250000 2 -10
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0.6250000 -0.1250000 0.3750000 6 -7
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0.1250000 0.6250000 0.6250000 8 1
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-0.3750000 -0.8750000 0.1250000 7 10
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-0.3750000 0.1250000 0.1250000 2 -8
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0.1250000 -0.3750000 0.6250000 6 -3
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-0.3750000 0.1250000 -0.8750000 7 16
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0.1250000 -0.3750000 -0.3750000 5 4
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0.1250000 0.6250000 -0.3750000 6 -24
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0.6250000 0.1250000 0.1250000 3 5
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0.3750000 0.3750000 0.3750000 9 1
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-0.1250000 0.8750000 -0.1250000 4 11
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-0.1250000 -0.1250000 -0.1250000 1 -1
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0.3750000 -0.6250000 0.3750000 10 -11
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-0.1250000 -0.1250000 0.8750000 4 2
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-0.6250000 0.3750000 0.3750000 10 -8
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0.3750000 0.3750000 -0.6250000 10 -2
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0.8750000 -0.1250000 -0.1250000 4 8
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0.3750000 0.3750000 0.6250000 10 1
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-0.1250000 0.8750000 0.1250000 4 -12
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-0.1250000 -0.1250000 0.1250000 1 2
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-0.6250000 0.3750000 -0.3750000 10 7
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-0.1250000 -0.1250000 -0.8750000 4 -1
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0.3750000 -0.6250000 -0.3750000 10 12
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0.3750000 0.3750000 -0.3750000 9 -2
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0.8750000 -0.1250000 0.1250000 4 -7
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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 40 40 15 362 362 76
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Max 41 41 16 366 366 77
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Sum 163 163 61 1459 1459 307
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2000 a.u.
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unit-cell volume = 265.3020 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 12.0000 Ry
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charge density cutoff = 48.0000 Ry
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cutoff for Fock operator = 48.0000 Ry
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convergence threshold = 1.0E-06
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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 = GAUPBE ( 1 4 20 4 0 0)
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EXX-fraction = 0.24
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celldm(1)= 10.200000 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 Si read from file:
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/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 1.00)
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24 Sym. Ops. (no inversion) found
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(note: 24 additional sym.ops. were found but ignored
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their fractional translations are incommensurate with FFT grid)
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 10
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
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k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
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k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
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k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
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k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
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k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
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k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
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k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
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Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 58.53Mb
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Estimated total allocated dynamical RAM > 234.13Mb
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Initial potential from superposition of free atoms
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starting charge 7.99901, renormalised to 8.00000
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Starting wfc are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.1 secs
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per-process dynamical memory: 3.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.7
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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 = 8.08E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.82340171 Ry
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Harris-Foulkes estimate = -15.83974535 Ry
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estimated scf accuracy < 0.06415815 Ry
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iteration # 2 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.02E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.2 secs
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total energy = -15.82634549 Ry
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Harris-Foulkes estimate = -15.82635422 Ry
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estimated scf accuracy < 0.00228095 Ry
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iteration # 3 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.85E-05, avg # of iterations = 1.8
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total cpu time spent up to now is 0.2 secs
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total energy = -15.82644652 Ry
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Harris-Foulkes estimate = -15.82643410 Ry
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estimated scf accuracy < 0.00005000 Ry
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iteration # 4 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.25E-07, avg # of iterations = 2.4
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total cpu time spent up to now is 0.2 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-5.4475 4.7283 5.9962 5.9962 8.9450 9.3570 9.3570 11.1866
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-2.3515 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9154 13.4109
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203
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highest occupied, lowest unoccupied level (ev): 5.9962 7.2969
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! total energy = -15.82645316 Ry
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Harris-Foulkes estimate = -15.82645297 Ry
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estimated scf accuracy < 0.00000025 Ry
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convergence has been achieved in 4 iterations
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 0.4 secs
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per-process dynamical memory: 8.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.25E-07, avg # of iterations = 3.7
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total cpu time spent up to now is 2.0 secs
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total energy = -15.85946350 Ry
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Harris-Foulkes estimate = -15.85950079 Ry
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estimated scf accuracy < 0.00013901 Ry
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iteration # 2 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.74E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 2.5 secs
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total energy = -15.85944836 Ry
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Harris-Foulkes estimate = -15.85947048 Ry
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estimated scf accuracy < 0.00000582 Ry
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iteration # 3 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.28E-08, avg # of iterations = 1.4
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total cpu time spent up to now is 3.0 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-7.7182 3.9640 5.2661 5.2661 9.4099 9.7126 9.7126 11.9269
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-7.1425 2.3134 4.1527 4.3424 8.8664 10.6181 11.3174 11.7131
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-6.0032 0.5077 2.8198 3.1958 8.0493 9.7252 12.9623 13.2115
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-4.2064 -1.7904 1.9654 2.6753 7.5997 8.7185 15.3332 15.4617
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-6.5923 0.7976 3.1710 4.7716 9.6070 10.4175 10.7155 13.3177
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-5.4463 -0.6603 2.1421 3.5573 9.6526 10.3993 11.9066 12.9117
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-3.9272 -2.0378 1.3974 2.4503 9.1471 11.1033 12.1817 14.4703
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-4.5352 -1.6731 1.4740 3.5486 8.6255 12.3807 12.4315 13.9822
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-6.0994 -0.6251 4.4076 4.4076 8.5748 10.2720 10.2720 15.0380
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-5.1265 -1.7255 3.2154 3.8615 9.0177 10.4198 10.9679 14.3847
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highest occupied, lowest unoccupied level (ev): 5.2661 7.5997
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! total energy = -15.85943933 Ry
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Harris-Foulkes estimate = -15.85944870 Ry
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estimated scf accuracy < 0.00000011 Ry
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convergence has been achieved in 3 iterations
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total energy = -15.85960112 Ry
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Harris-Foulkes estimate = -15.85961049 Ry
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est. exchange err (dexx) = 0.00016179 Ry
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- averaged Fock potential = 1.77265286 Ry
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+ Fock energy = -0.88875228 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 3.2 secs
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per-process dynamical memory: 8.9 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.28E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 3.9 secs
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total energy = -15.85963459 Ry
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Harris-Foulkes estimate = -15.85962350 Ry
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estimated scf accuracy < 0.00000587 Ry
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iteration # 2 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.34E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 4.4 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-7.7110 3.9538 5.2381 5.2381 9.4317 9.7303 9.7303 11.9387
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-7.1360 2.3109 4.1362 4.3291 8.8832 10.6310 11.3242 11.7232
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-5.9987 0.5054 2.8142 3.1834 8.0679 9.7384 12.9671 13.2136
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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|
|
-4.2081 -1.7957 1.9654 2.6637 7.6225 8.7308 15.3374 15.4671
|
|
|
|
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
|
|
|
|
-6.5861 0.7958 3.1634 4.7501 9.6268 10.4298 10.7243 13.3286
|
|
|
|
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
|
|
|
|
-5.4427 -0.6621 2.1424 3.5462 9.6644 10.4087 11.9144 12.9137
|
|
|
|
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
|
|
|
|
-3.9275 -2.0407 1.4019 2.4454 9.1584 11.1080 12.1888 14.4778
|
|
|
|
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
|
|
|
|
-4.5366 -1.6748 1.4790 3.5341 8.6467 12.3879 12.4349 13.9912
|
|
|
|
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
|
|
|
|
-6.0965 -0.6241 4.3839 4.3839 8.5961 10.2917 10.2917 15.0547
|
|
|
|
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
|
|
|
|
-5.1275 -1.7238 3.2098 3.8437 9.0370 10.4287 10.9773 14.3920
|
|
|
|
highest occupied, lowest unoccupied level (ev): 5.2381 7.6225
|
|
|
|
! total energy = -15.85963597 Ry
|
|
Harris-Foulkes estimate = -15.85963499 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
total energy = -15.85963912 Ry
|
|
Harris-Foulkes estimate = -15.85963814 Ry
|
|
est. exchange err (dexx) = 0.00000315 Ry
|
|
- averaged Fock potential = 1.77815705 Ry
|
|
+ Fock energy = -0.88940792 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
per-process dynamical memory: 8.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.34E-08, avg # of iterations = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.64E-09, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
|
|
|
|
-7.7104 3.9530 5.2350 5.2350 9.4332 9.7328 9.7328 11.9392
|
|
|
|
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
|
|
|
|
-7.1355 2.3105 4.1346 4.3275 8.8848 10.6323 11.3251 11.7245
|
|
|
|
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
|
|
|
|
-5.9979 0.5039 2.8136 3.1821 8.0698 9.7400 12.9678 13.2143
|
|
|
|
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
|
|
|
|
-4.2079 -1.7973 1.9654 2.6626 7.6249 8.7322 15.3391 15.4681
|
|
|
|
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
|
|
|
|
-6.5853 0.7949 3.1627 4.7476 9.6285 10.4319 10.7249 13.3301
|
|
|
|
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
|
|
|
|
-5.4422 -0.6630 2.1424 3.5448 9.6658 10.4099 11.9157 12.9140
|
|
|
|
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
|
|
|
|
-3.9276 -2.0413 1.4021 2.4448 9.1595 11.1086 12.1900 14.4793
|
|
|
|
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
|
|
|
|
-4.5371 -1.6752 1.4794 3.5326 8.6488 12.3893 12.4350 13.9928
|
|
|
|
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
|
|
|
|
-6.0957 -0.6249 4.3812 4.3812 8.5975 10.2945 10.2945 15.0565
|
|
|
|
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
|
|
|
|
-5.1278 -1.7241 3.2093 3.8420 9.0389 10.4294 10.9789 14.3937
|
|
|
|
highest occupied, lowest unoccupied level (ev): 5.2350 7.6249
|
|
|
|
! total energy = -15.85964280 Ry
|
|
Harris-Foulkes estimate = -15.85963957 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
!! total energy = -15.85964289 Ry
|
|
Harris-Foulkes estimate = -15.85963965 Ry
|
|
est. exchange err (dexx) = 0.00000009 Ry
|
|
- averaged Fock potential = 1.77891842 Ry
|
|
+ Fock energy = -0.88951059 Ry
|
|
|
|
EXX self-consistency reached
|
|
|
|
Writing output data file silicon.save
|
|
|
|
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
electrons : 3.36s CPU 5.12s WALL ( 4 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 3.33s CPU 5.08s WALL ( 12 calls)
|
|
sum_band : 0.01s CPU 0.02s WALL ( 12 calls)
|
|
v_of_rho : 0.01s CPU 0.02s WALL ( 12 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.01s WALL ( 320 calls)
|
|
cegterg : 3.32s CPU 5.05s WALL ( 120 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 3.22s CPU 4.90s WALL ( 366 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 236 calls)
|
|
cdiaghg : 0.05s CPU 0.07s WALL ( 306 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.13s CPU 0.20s WALL ( 366 calls)
|
|
h_psi:calbec : 0.02s CPU 0.02s WALL ( 366 calls)
|
|
vloc_psi : 0.11s CPU 0.18s WALL ( 366 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 366 calls)
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.03s WALL ( 436 calls)
|
|
fft : 0.00s CPU 0.01s WALL ( 129 calls)
|
|
fftw : 0.11s CPU 0.18s WALL ( 5830 calls)
|
|
fftc : 2.25s CPU 3.78s WALL ( 97728 calls)
|
|
fftcw : 0.09s CPU 0.09s WALL ( 3214 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 1.45s CPU 2.97s WALL ( 106901 calls)
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxinit : 0.07s CPU 0.08s WALL ( 4 calls)
|
|
vexx : 3.09s CPU 4.69s WALL ( 207 calls)
|
|
exxenergy : 0.36s CPU 0.56s WALL ( 7 calls)
|
|
|
|
PWSCF : 3.92s CPU 5.92s WALL
|
|
|
|
|
|
This run was terminated on: 17:39:22 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|