mirror of https://gitlab.com/QEF/q-e.git
605 lines
23 KiB
Plaintext
605 lines
23 KiB
Plaintext
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Program PWSCF v.6.3 starts on 25Aug2018 at 21:11:38
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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 gau-pbe-si444.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 = GAUP ( 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 64 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 0.3750000 -0.1250000 2 1
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0.3750000 -0.3750000 0.6250000 3 1
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0.1250000 -0.1250000 0.3750000 4 1
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0.1250000 0.3750000 0.3750000 2 -9
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-0.1250000 0.6250000 0.1250000 5 1
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0.6250000 -0.1250000 0.8750000 6 1
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0.3750000 0.1250000 0.6250000 7 1
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-0.6250000 -0.3750000 -0.3750000 3 -9
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-0.8750000 -0.1250000 -0.6250000 6 -9
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-0.1250000 -0.8750000 0.1250000 8 1
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-0.3750000 -0.6250000 -0.1250000 7 14
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-0.3750000 -0.1250000 -0.1250000 4 -9
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-0.6250000 0.1250000 -0.3750000 7 -9
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0.1250000 -0.6250000 0.3750000 7 -23
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-0.1250000 -0.3750000 0.1250000 4 14
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-0.3750000 -0.1250000 0.3750000 2 -14
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-0.6250000 0.1250000 0.1250000 5 -5
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0.1250000 -0.6250000 0.8750000 6 -5
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-0.1250000 -0.3750000 0.6250000 7 -5
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-0.1250000 0.1250000 0.6250000 5 -14
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-0.3750000 0.3750000 0.3750000 9 1
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0.3750000 -0.3750000 1.1250000 10 1
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0.1250000 -0.1250000 0.8750000 8 14
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-0.8750000 -0.6250000 -0.1250000 6 18
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-1.1250000 -0.3750000 -0.3750000 10 -9
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-0.3750000 -1.1250000 0.3750000 10 14
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-0.6250000 -0.8750000 0.1250000 6 14
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-0.6250000 -0.3750000 0.1250000 7 18
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-0.8750000 -0.1250000 -0.1250000 8 5
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-0.1250000 -0.8750000 0.6250000 6 -23
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-0.3750000 -0.6250000 0.3750000 3 14
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0.3750000 0.6250000 -0.3750000 3 -14
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0.1250000 0.8750000 -0.6250000 6 23
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0.8750000 0.1250000 0.1250000 8 -5
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0.6250000 0.3750000 -0.1250000 7 -18
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0.6250000 0.8750000 -0.1250000 6 -14
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0.3750000 1.1250000 -0.3750000 10 -14
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1.1250000 0.3750000 0.3750000 10 9
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0.8750000 0.6250000 0.1250000 6 -18
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-0.1250000 0.1250000 -0.8750000 8 -14
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-0.3750000 0.3750000 -1.1250000 10 -1
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0.3750000 -0.3750000 -0.3750000 9 -1
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0.1250000 -0.1250000 -0.6250000 5 14
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0.1250000 0.3750000 -0.6250000 7 5
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-0.1250000 0.6250000 -0.8750000 6 5
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0.6250000 -0.1250000 -0.1250000 5 5
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0.3750000 0.1250000 -0.3750000 2 14
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0.1250000 0.3750000 -0.1250000 4 -14
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-0.1250000 0.6250000 -0.3750000 7 23
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0.6250000 -0.1250000 0.3750000 7 9
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0.3750000 0.1250000 0.1250000 4 9
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0.3750000 0.6250000 0.1250000 7 -14
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0.1250000 0.8750000 -0.1250000 8 -1
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0.8750000 0.1250000 0.6250000 6 9
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0.6250000 0.3750000 0.3750000 3 9
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-0.3750000 -0.1250000 -0.6250000 7 -1
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-0.6250000 0.1250000 -0.8750000 6 -1
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0.1250000 -0.6250000 -0.1250000 5 -1
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-0.1250000 -0.3750000 -0.3750000 2 9
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-0.1250000 0.1250000 -0.3750000 4 -1
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-0.3750000 0.3750000 -0.6250000 3 -1
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0.3750000 -0.3750000 0.1250000 2 -1
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0.1250000 -0.1250000 -0.1250000 1 -1
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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 82
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Max 41 41 16 366 366 83
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Sum 163 163 61 1459 1459 331
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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 = GAUP ( 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/giannozz/espresso/q-e/test-suite/..//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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48 Sym. Ops., with inversion, found (24 have fractional translation)
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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) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
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k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
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k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
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k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
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k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
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k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
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k( 8) = ( -0.1250000 -0.8750000 0.1250000), 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 1.1250000), wk = 0.1875000
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Dense grid: 1459 G-vectors FFT dimensions: ( 16, 16, 16)
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Estimated max dynamical RAM per process > 6.47 MB
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Estimated total dynamical RAM > 25.87 MB
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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 wfcs are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.1 secs
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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 = -15.82339156 Ry
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Harris-Foulkes estimate = -15.83973655 Ry
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estimated scf accuracy < 0.06416318 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 = -15.82633559 Ry
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Harris-Foulkes estimate = -15.82634379 Ry
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estimated scf accuracy < 0.00228071 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 = 1.9
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total cpu time spent up to now is 0.2 secs
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total energy = -15.82643792 Ry
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Harris-Foulkes estimate = -15.82642559 Ry
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estimated scf accuracy < 0.00004962 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 = 6.20E-07, avg # of iterations = 2.3
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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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-5.4477 4.7282 5.9961 5.9961 8.9448 9.3569 9.3569 11.1861
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k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
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-4.4110 1.6834 3.9583 5.4868 9.1321 10.0723 10.2721 12.7292
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k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
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-3.2022 -0.4691 3.9980 4.6816 8.6288 9.9414 10.5367 13.8203
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k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
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-4.9211 3.1159 4.9391 5.0502 8.5385 10.1245 10.8747 11.2285
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k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
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-3.8638 1.4055 3.5835 4.0275 7.7542 9.3314 12.4143 12.7128
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k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
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-2.1680 -0.5990 2.1709 3.2760 8.7959 10.7115 11.7004 13.8812
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k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
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-3.4332 0.4714 2.9371 4.3207 9.2854 9.9751 11.4585 12.3759
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k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
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-2.3517 -0.4976 2.7929 3.5449 7.2967 8.3740 14.7162 14.7746
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k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-3.9476 0.3457 5.1682 5.1682 8.1195 9.8727 9.8727 14.3024
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k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
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-2.6947 -0.3359 2.2539 4.3556 8.2625 11.9049 11.9153 13.4108
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highest occupied, lowest unoccupied level (ev): 5.9961 7.2967
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! total energy = -15.82644389 Ry
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Harris-Foulkes estimate = -15.82644369 Ry
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estimated scf accuracy < 0.00000021 Ry
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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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EXX grid: 1459 G-vectors FFT dimensions: ( 16, 16, 16)
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 5.2 secs
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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 = 6.20E-07, avg # of iterations = 3.4
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total cpu time spent up to now is 5.2 secs
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total energy = -15.85507582 Ry
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Harris-Foulkes estimate = -15.85513199 Ry
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estimated scf accuracy < 0.00027088 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 = 3.39E-06, avg # of iterations = 1.1
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total cpu time spent up to now is 5.3 secs
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total energy = -15.85507052 Ry
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Harris-Foulkes estimate = -15.85509075 Ry
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estimated scf accuracy < 0.00000958 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 = 1.20E-07, avg # of iterations = 1.4
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total cpu time spent up to now is 5.3 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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-7.8289 4.1686 5.4789 5.4789 9.2762 9.6497 9.6497 11.7526
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k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
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-6.5717 0.6748 3.3142 4.9111 9.4712 10.4384 10.6231 13.3437
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k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
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-5.1485 -1.7998 3.3453 4.0227 8.9101 10.2886 10.9140 14.5000
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k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
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-7.1890 2.3136 4.3315 4.5196 8.7687 10.5438 11.2796 11.6660
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k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
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-5.9090 0.3296 2.8723 3.2933 7.9216 9.6289 13.0094 13.3107
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k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
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-3.9004 -2.0283 1.2997 2.5234 9.0241 11.0882 12.2456 14.5962
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k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
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-5.4058 -0.7436 2.1547 3.6831 9.5643 10.3124 11.9556 12.9438
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k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
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-4.1086 -1.9047 1.9876 2.7411 7.4515 8.5703 15.4991 15.5869
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k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-6.0142 -0.8464 4.5433 4.5433 8.4137 10.2215 10.2215 14.9639
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k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
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-4.5241 -1.6871 1.3895 3.6506 8.5061 12.3972 12.4551 14.0780
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highest occupied, lowest unoccupied level (ev): 5.4789 7.4515
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! total energy = -15.85506039 Ry
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Harris-Foulkes estimate = -15.85507112 Ry
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estimated scf accuracy < 0.00000018 Ry
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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 = -15.85533731 Ry
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Harris-Foulkes estimate = -15.85534803 Ry
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est. exchange err (dexx) = 0.00027691 Ry
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- averaged Fock potential = 1.75816933 Ry
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+ Fock energy (ACE) = -0.88235825 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 10.1 secs
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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 = 1.20E-07, avg # of iterations = 3.0
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total cpu time spent up to now is 10.2 secs
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total energy = -15.85540034 Ry
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Harris-Foulkes estimate = -15.85538457 Ry
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estimated scf accuracy < 0.00001275 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 = 1.59E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 10.2 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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-7.8173 4.1515 5.4521 5.4521 9.2962 9.6679 9.6679 11.7740
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k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
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-6.5637 0.6711 3.3039 4.8868 9.4920 10.4576 10.6307 13.3580
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k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
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-5.1456 -1.7953 3.3335 4.0045 8.9302 10.3019 10.9281 14.5112
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k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
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-7.1789 2.3039 4.3142 4.5014 8.7864 10.5615 11.2898 11.6779
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k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
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-5.9027 0.3226 2.8638 3.2809 7.9440 9.6478 13.0177 13.3179
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k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
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-3.9003 -2.0305 1.3020 2.5162 9.0413 11.0963 12.2600 14.6056
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k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
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-5.4009 -0.7458 2.1515 3.6682 9.5799 10.3265 11.9698 12.9496
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k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
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-4.1064 -1.9080 1.9832 2.7303 7.4764 8.5889 15.5070 15.5939
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|
|
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
|
|
|
|
-6.0089 -0.8451 4.5223 4.5223 8.4390 10.2381 10.2381 14.9819
|
|
|
|
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
|
|
|
|
-4.5238 -1.6870 1.3910 3.6353 8.5289 12.4007 12.4680 14.0892
|
|
|
|
highest occupied, lowest unoccupied level (ev): 5.4521 7.4764
|
|
|
|
! total energy = -15.85540310 Ry
|
|
Harris-Foulkes estimate = -15.85540119 Ry
|
|
estimated scf accuracy < 0.00000029 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -15.85541059 Ry
|
|
Harris-Foulkes estimate = -15.85540869 Ry
|
|
est. exchange err (dexx) = 0.00000749 Ry
|
|
- averaged Fock potential = 1.76575816 Ry
|
|
+ Fock energy (ACE) = -0.88340740 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 15.0 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.59E-07, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.17E-09, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 15.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
|
|
|
|
-7.8157 4.1481 5.4478 5.4478 9.2986 9.6710 9.6710 11.7767
|
|
|
|
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
|
|
|
|
-6.5627 0.6703 3.3019 4.8829 9.4949 10.4611 10.6316 13.3600
|
|
|
|
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
|
|
|
|
-5.1453 -1.7949 3.3312 4.0016 8.9329 10.3040 10.9308 14.5130
|
|
|
|
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
|
|
|
|
-7.1775 2.3020 4.3115 4.4979 8.7889 10.5642 11.2916 11.6799
|
|
|
|
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
|
|
|
|
-5.9020 0.3211 2.8623 3.2792 7.9473 9.6508 13.0185 13.3190
|
|
|
|
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
|
|
|
|
-3.9005 -2.0312 1.3024 2.5149 9.0441 11.0974 12.2620 14.6068
|
|
|
|
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
|
|
|
|
-5.4004 -0.7465 2.1509 3.6655 9.5825 10.3289 11.9719 12.9502
|
|
|
|
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
|
|
|
|
-4.1063 -1.9089 1.9823 2.7289 7.4799 8.5920 15.5084 15.5947
|
|
|
|
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
|
|
|
|
-6.0084 -0.8452 4.5192 4.5192 8.4420 10.2409 10.2409 14.9845
|
|
|
|
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
|
|
|
|
-4.5241 -1.6872 1.3912 3.6331 8.5322 12.4007 12.4702 14.0908
|
|
|
|
highest occupied, lowest unoccupied level (ev): 5.4478 7.4799
|
|
|
|
! total energy = -15.85541703 Ry
|
|
Harris-Foulkes estimate = -15.85541173 Ry
|
|
estimated scf accuracy < 0.00000033 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
!! total energy = -15.85541725 Ry
|
|
Harris-Foulkes estimate = -15.85541195 Ry
|
|
est. exchange err (dexx) = 0.00000022 Ry
|
|
- averaged Fock potential = 1.76700003 Ry
|
|
+ Fock energy (ACE) = -0.88359285 Ry
|
|
|
|
EXX self-consistency reached
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -75.68
|
|
-0.00051449 -0.00000000 0.00000000 -75.68 -0.00 0.00
|
|
0.00000000 -0.00051449 -0.00000000 0.00 -75.68 -0.00
|
|
0.00000000 -0.00000000 -0.00051449 0.00 -0.00 -75.68
|
|
|
|
|
|
Writing output data file pwscf.save/
|
|
|
|
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
electrons : 0.33s CPU 0.39s WALL ( 4 calls)
|
|
stress : 1.62s CPU 1.75s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.27s CPU 0.31s WALL ( 12 calls)
|
|
sum_band : 0.04s CPU 0.05s WALL ( 12 calls)
|
|
v_of_rho : 0.02s CPU 0.02s WALL ( 12 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.01s WALL ( 260 calls)
|
|
cegterg : 0.25s CPU 0.30s WALL ( 120 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.16s CPU 0.20s WALL ( 365 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 235 calls)
|
|
cdiaghg : 0.06s CPU 0.07s WALL ( 305 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.15s CPU 0.19s WALL ( 365 calls)
|
|
h_psi:calbec : 0.00s CPU 0.01s WALL ( 365 calls)
|
|
vloc_psi : 0.14s CPU 0.17s WALL ( 365 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 365 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.02s WALL ( 761 calls)
|
|
fft : 0.00s CPU 0.01s WALL ( 122 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 12 calls)
|
|
fftw : 0.15s CPU 0.18s WALL ( 5812 calls)
|
|
fftc : 14.80s CPU 16.06s WALL ( 348160 calls)
|
|
fftcw : 0.18s CPU 0.19s WALL ( 6080 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 1.77s CPU 1.88s WALL ( 360186 calls)
|
|
fft_scatt_yz : 5.75s CPU 6.43s WALL ( 360186 calls)
|
|
|
|
EXX routines
|
|
exx_grid : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
exxinit : 0.17s CPU 0.20s WALL ( 4 calls)
|
|
vexx : 17.64s CPU 19.23s WALL ( 40 calls)
|
|
matcalc : 0.02s CPU 0.01s WALL ( 386 calls)
|
|
aceupdate : 0.00s CPU 0.00s WALL ( 40 calls)
|
|
vexxace : 0.01s CPU 0.01s WALL ( 276 calls)
|
|
aceinit : 17.64s CPU 19.24s WALL ( 40 calls)
|
|
|
|
PWSCF : 19.86s CPU 21.69s WALL
|
|
|
|
|
|
This run was terminated on: 21:12: 0 25Aug2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|