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 17:37:56
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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 = PBE0 ( 6 4 8 4 0 0)
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EXX-fraction = 0.25
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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 = PBE0 ( 6 4 8 4 0 0)
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EXX-fraction = 0.25
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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 0.1 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 0.1 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 0.1 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 0.2 secs
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per-process dynamical memory: 8.8 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 = 6.25E-07, avg # of iterations = 3.6
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total cpu time spent up to now is 1.0 secs
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total energy = -15.84984462 Ry
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Harris-Foulkes estimate = -15.84984878 Ry
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estimated scf accuracy < 0.00004268 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 = 5.33E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 1.4 secs
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total energy = -15.84984646 Ry
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Harris-Foulkes estimate = -15.84984605 Ry
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estimated scf accuracy < 0.00000258 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 = 3.23E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 1.7 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-7.5247 3.6818 4.9736 4.9736 9.8744 10.2173 10.2173 12.2742
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-6.9637 2.0463 3.8720 4.0587 9.3554 11.0818 11.7979 12.1340
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-5.8533 0.2795 2.5315 2.9258 8.5269 10.1606 13.4039 13.6743
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-4.1525 -1.9031 1.6835 2.4132 8.0560 9.1634 15.7652 15.8550
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-6.4278 0.5496 2.8880 4.4926 10.0627 10.9232 11.1647 13.7005
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-5.3374 -0.8258 1.8533 3.2791 10.1155 10.8515 12.3471 13.3506
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-3.8890 -2.1011 1.0924 2.1744 9.6017 11.5459 12.6304 14.8896
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-4.4655 -1.7729 1.1754 3.2834 9.0802 12.8332 12.8490 14.3963
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-5.9450 -0.8633 4.1238 4.1238 9.0153 10.7544 10.7544 15.2872
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-5.0445 -1.8761 2.9355 3.5936 9.4718 10.8507 11.4360 14.7822
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highest occupied, lowest unoccupied level (ev): 4.9736 8.0560
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! total energy = -15.84984653 Ry
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Harris-Foulkes estimate = -15.84984652 Ry
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estimated scf accuracy < 0.00000003 Ry
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convergence has been achieved in 3 iterations
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total energy = -15.84994368 Ry
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Harris-Foulkes estimate = -15.84994367 Ry
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est. exchange err (dexx) = 0.00009715 Ry
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- averaged Fock potential = 2.16309631 Ry
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+ Fock energy = -1.08206406 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 1.8 secs
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per-process dynamical memory: 8.8 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 = 3.23E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 2.4 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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-7.5227 3.6776 4.9567 4.9567 9.8881 10.2255 10.2255 12.2805
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-6.9610 2.0475 3.8629 4.0540 9.3635 11.0889 11.8002 12.1363
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-5.8513 0.2818 2.5304 2.9186 8.5346 10.1636 13.4059 13.6729
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-4.1537 -1.9044 1.6828 2.4050 8.0652 9.1660 15.7640 15.8567
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-6.4251 0.5510 2.8849 4.4818 10.0745 10.9272 11.1685 13.7036
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
|
|
|
|
-5.3348 -0.8254 1.8534 3.2750 10.1189 10.8543 12.3477 13.3510
|
|
|
|
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
|
|
|
|
-3.8871 -2.1006 1.0933 2.1718 9.6042 11.5454 12.6314 14.8912
|
|
|
|
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
|
|
|
|
-4.4639 -1.7729 1.1768 3.2752 9.0896 12.8342 12.8495 14.3985
|
|
|
|
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
|
|
|
|
-5.9449 -0.8619 4.1097 4.1097 9.0284 10.7632 10.7632 15.2934
|
|
|
|
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
|
|
|
|
-5.0443 -1.8774 2.9335 3.5824 9.4809 10.8540 11.4381 14.7829
|
|
|
|
highest occupied, lowest unoccupied level (ev): 4.9567 8.0652
|
|
|
|
! total energy = -15.84995603 Ry
|
|
Harris-Foulkes estimate = -15.84995620 Ry
|
|
estimated scf accuracy < 0.00000066 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
total energy = -15.84995807 Ry
|
|
Harris-Foulkes estimate = -15.84995824 Ry
|
|
est. exchange err (dexx) = 0.00000204 Ry
|
|
- averaged Fock potential = 2.16437076 Ry
|
|
+ Fock energy = -1.08230874 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
per-process dynamical memory: 8.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.23E-08, avg # of iterations = 1.7
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.22E-10, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
|
|
|
|
-7.5222 3.6776 4.9548 4.9548 9.8899 10.2270 10.2270 12.2812
|
|
|
|
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
|
|
|
|
-6.9604 2.0483 3.8622 4.0539 9.3645 11.0900 11.8008 12.1367
|
|
|
|
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
|
|
|
|
-5.8507 0.2824 2.5308 2.9181 8.5355 10.1639 13.4065 13.6729
|
|
|
|
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
|
|
|
|
-4.1535 -1.9045 1.6832 2.4043 8.0663 9.1664 15.7643 15.8571
|
|
|
|
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
|
|
|
|
-6.4244 0.5515 2.8847 4.4809 10.0762 10.9280 11.1692 13.7042
|
|
|
|
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
|
|
|
|
-5.3340 -0.8252 1.8537 3.2750 10.1195 10.8548 12.3478 13.3512
|
|
|
|
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
|
|
|
|
-3.8863 -2.1003 1.0937 2.1718 9.6045 11.5454 12.6316 14.8916
|
|
|
|
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
|
|
|
|
-4.4634 -1.7725 1.1773 3.2745 9.0908 12.8346 12.8498 14.3990
|
|
|
|
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
|
|
|
|
-5.9446 -0.8615 4.1080 4.1080 9.0298 10.7648 10.7648 15.2938
|
|
|
|
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
|
|
|
|
-5.0439 -1.8775 2.9338 3.5813 9.4821 10.8545 11.4387 14.7831
|
|
|
|
highest occupied, lowest unoccupied level (ev): 4.9548 8.0663
|
|
|
|
! total energy = -15.84995839 Ry
|
|
Harris-Foulkes estimate = -15.84995840 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
!! total energy = -15.84995846 Ry
|
|
Harris-Foulkes estimate = -15.84995847 Ry
|
|
est. exchange err (dexx) = 0.00000007 Ry
|
|
- averaged Fock potential = 2.16465350 Ry
|
|
+ Fock energy = -1.08234483 Ry
|
|
|
|
EXX self-consistency reached
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -83.88
|
|
-0.00057021 -0.00000000 -0.00000000 -83.88 -0.00 -0.00
|
|
0.00000000 -0.00057021 0.00000000 0.00 -83.88 0.00
|
|
-0.00000000 0.00000000 -0.00057021 -0.00 0.00 -83.88
|
|
|
|
|
|
Writing output data file silicon.save
|
|
|
|
init_run : 0.01s CPU 0.03s WALL ( 1 calls)
|
|
electrons : 2.18s CPU 3.06s WALL ( 4 calls)
|
|
stress : 0.11s CPU 0.13s WALL ( 1 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 : 2.16s CPU 3.02s WALL ( 11 calls)
|
|
sum_band : 0.00s CPU 0.02s WALL ( 11 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 11 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 11 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.01s WALL ( 310 calls)
|
|
cegterg : 2.16s CPU 3.01s WALL ( 110 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 2.08s CPU 2.92s WALL ( 346 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 226 calls)
|
|
cdiaghg : 0.05s CPU 0.05s WALL ( 286 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.10s CPU 0.13s WALL ( 346 calls)
|
|
h_psi:calbec : 0.00s CPU 0.01s WALL ( 346 calls)
|
|
vloc_psi : 0.09s CPU 0.12s WALL ( 346 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 346 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.01s WALL ( 426 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 124 calls)
|
|
fftw : 0.08s CPU 0.12s WALL ( 5456 calls)
|
|
fftc : 1.66s CPU 2.35s WALL ( 90880 calls)
|
|
fftcw : 0.04s CPU 0.05s WALL ( 3000 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.98s CPU 1.58s WALL ( 99460 calls)
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxinit : 0.04s CPU 0.08s WALL ( 4 calls)
|
|
vexx : 1.98s CPU 2.78s WALL ( 187 calls)
|
|
exxenergy : 0.26s CPU 0.34s WALL ( 7 calls)
|
|
|
|
PWSCF : 2.72s CPU 3.75s WALL
|
|
|
|
|
|
This run was terminated on: 17:38: 0 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|