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 21:12: 5
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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 hse-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 = HSE ( 1 4 12 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 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 = HSE ( 1 4 12 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/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 = 3.6
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total cpu time spent up to now is 5.3 secs
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total energy = -15.83630523 Ry
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Harris-Foulkes estimate = -15.83632604 Ry
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estimated scf accuracy < 0.00009100 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 = 1.14E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 5.3 secs
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total energy = -15.83630774 Ry
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Harris-Foulkes estimate = -15.83630809 Ry
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estimated scf accuracy < 0.00000523 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 = 6.54E-08, avg # of iterations = 1.0
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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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-7.1290 4.3274 5.6342 5.6342 9.3447 9.7508 9.7508 11.7417
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k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
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-5.9673 0.8436 3.4615 5.0692 9.5318 10.5394 10.6929 13.3544
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k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
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-4.6281 -1.5752 3.4953 4.1817 8.9789 10.3506 11.0020 14.5234
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k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
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-6.5401 2.4766 4.4849 4.6721 8.8504 10.6099 11.3710 11.7042
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k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
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-5.3528 0.5285 3.0158 3.4427 7.9969 9.6813 13.0689 13.3905
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k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
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-3.4676 -1.7139 1.4105 2.6688 9.0923 11.1581 12.3106 14.6393
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k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
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-4.8794 -0.5173 2.2906 3.8367 9.6362 10.3767 12.0113 13.0121
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k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
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-3.6683 -1.6041 2.1238 2.8951 7.5213 8.6393 15.5488 15.6116
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k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-5.4441 -0.6715 4.6942 4.6942 8.4675 10.3184 10.3184 14.8775
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k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
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-4.0535 -1.4257 1.5035 3.8036 8.5732 12.4430 12.5412 14.1259
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highest occupied, lowest unoccupied level (ev): 5.6342 7.5213
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! total energy = -15.83630795 Ry
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Harris-Foulkes estimate = -15.83630793 Ry
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estimated scf accuracy < 0.00000004 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 = -15.83646313 Ry
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Harris-Foulkes estimate = -15.83646312 Ry
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est. exchange err (dexx) = 0.00015519 Ry
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- averaged Fock potential = 1.67869031 Ry
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+ Fock energy (ACE) = -0.84123452 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 10.2 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 = 6.54E-08, 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 = -15.83648396 Ry
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Harris-Foulkes estimate = -15.83648574 Ry
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estimated scf accuracy < 0.00000420 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 = 5.25E-08, 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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-7.1236 4.3139 5.6125 5.6125 9.3621 9.7664 9.7664 11.7574
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k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
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-5.9628 0.8442 3.4532 5.0497 9.5485 10.5533 10.6974 13.3614
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k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
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-4.6247 -1.5713 3.4865 4.1668 8.9936 10.3597 11.0109 14.5271
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k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
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-6.5348 2.4712 4.4710 4.6582 8.8638 10.6241 11.3788 11.7098
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k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
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-5.3489 0.5281 3.0086 3.4328 8.0126 9.6920 13.0737 13.3935
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k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
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-3.4649 -1.7122 1.4117 2.6617 9.1029 11.1607 12.3188 14.6423
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k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
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-4.8755 -0.5157 2.2880 3.8243 9.6463 10.3859 12.0186 13.0147
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k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
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-3.6657 -1.6025 2.1192 2.8858 7.5377 8.6503 15.5512 15.6142
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|
|
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
|
|
|
|
-5.4409 -0.6681 4.6780 4.6780 8.4890 10.3293 10.3293 14.8828
|
|
|
|
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
|
|
|
|
-4.0508 -1.4231 1.5050 3.7914 8.5884 12.4437 12.5478 14.1300
|
|
|
|
highest occupied, lowest unoccupied level (ev): 5.6125 7.5377
|
|
|
|
! total energy = -15.83648421 Ry
|
|
Harris-Foulkes estimate = -15.83648424 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
total energy = -15.83648764 Ry
|
|
Harris-Foulkes estimate = -15.83648768 Ry
|
|
est. exchange err (dexx) = 0.00000344 Ry
|
|
- averaged Fock potential = 1.68308053 Ry
|
|
+ Fock energy (ACE) = -0.84184944 Ry
|
|
|
|
EXX: now go back to refine exchange calculation
|
|
|
|
total cpu time spent up to now is 15.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.25E-08, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.59E-09, avg # of iterations = 1.2
|
|
|
|
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):
|
|
|
|
-7.1232 4.3114 5.6093 5.6093 9.3636 9.7685 9.7685 11.7591
|
|
|
|
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
|
|
|
|
-5.9625 0.8438 3.4516 5.0469 9.5502 10.5555 10.6977 13.3621
|
|
|
|
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
|
|
|
|
-4.6246 -1.5712 3.4848 4.1648 8.9950 10.3608 11.0124 14.5276
|
|
|
|
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
|
|
|
|
-6.5345 2.4699 4.4690 4.6558 8.8652 10.6258 11.3799 11.7106
|
|
|
|
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
|
|
|
|
-5.3488 0.5274 3.0073 3.4316 8.0144 9.6934 13.0739 13.3939
|
|
|
|
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
|
|
|
|
-3.4650 -1.7125 1.4117 2.6605 9.1043 11.1609 12.3197 14.6425
|
|
|
|
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
|
|
|
|
-4.8753 -0.5160 2.2873 3.8223 9.6476 10.3871 12.0195 13.0147
|
|
|
|
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
|
|
|
|
-3.6658 -1.6029 2.1183 2.8848 7.5394 8.6518 15.5515 15.6142
|
|
|
|
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
|
|
|
|
-5.4408 -0.6681 4.6759 4.6759 8.4907 10.3307 10.3307 14.8836
|
|
|
|
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
|
|
|
|
-4.0510 -1.4231 1.5050 3.7899 8.5900 12.4433 12.5488 14.1304
|
|
|
|
highest occupied, lowest unoccupied level (ev): 5.6093 7.5394
|
|
|
|
! total energy = -15.83648809 Ry
|
|
Harris-Foulkes estimate = -15.83648815 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Using ACE for calculation of exact exchange
|
|
|
|
!! total energy = -15.83648818 Ry
|
|
Harris-Foulkes estimate = -15.83648825 Ry
|
|
est. exchange err (dexx) = 0.00000010 Ry
|
|
- averaged Fock potential = 1.68381537 Ry
|
|
+ Fock energy (ACE) = -0.84196603 Ry
|
|
|
|
EXX self-consistency reached
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -14.53
|
|
-0.00009874 0.00000000 0.00000000 -14.53 0.00 0.00
|
|
0.00000000 -0.00009874 0.00000000 0.00 -14.53 0.00
|
|
0.00000000 0.00000000 -0.00009874 0.00 0.00 -14.53
|
|
|
|
|
|
Writing output data file pwscf.save/
|
|
|
|
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
electrons : 0.34s CPU 0.39s WALL ( 4 calls)
|
|
stress : 1.63s CPU 1.73s 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 : 0.28s CPU 0.30s WALL ( 12 calls)
|
|
sum_band : 0.04s CPU 0.05s WALL ( 12 calls)
|
|
v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 260 calls)
|
|
cegterg : 0.28s CPU 0.29s WALL ( 120 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.18s CPU 0.20s WALL ( 357 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 227 calls)
|
|
cdiaghg : 0.08s CPU 0.07s WALL ( 297 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.17s CPU 0.19s WALL ( 357 calls)
|
|
h_psi:calbec : 0.02s CPU 0.01s WALL ( 357 calls)
|
|
vloc_psi : 0.15s CPU 0.18s WALL ( 357 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 357 calls)
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.02s WALL ( 745 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 122 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 12 calls)
|
|
fftw : 0.16s CPU 0.18s WALL ( 5816 calls)
|
|
fftc : 14.35s CPU 16.10s WALL ( 348160 calls)
|
|
fftcw : 0.21s CPU 0.19s WALL ( 6080 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 1.76s CPU 1.86s WALL ( 360190 calls)
|
|
fft_scatt_yz : 5.70s CPU 6.43s WALL ( 360190 calls)
|
|
|
|
EXX routines
|
|
exx_grid : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
exxinit : 0.19s CPU 0.21s WALL ( 4 calls)
|
|
vexx : 17.44s CPU 19.26s WALL ( 40 calls)
|
|
matcalc : 0.00s CPU 0.01s WALL ( 378 calls)
|
|
aceupdate : 0.00s CPU 0.00s WALL ( 40 calls)
|
|
vexxace : 0.00s CPU 0.01s WALL ( 268 calls)
|
|
aceinit : 17.44s CPU 19.27s WALL ( 40 calls)
|
|
|
|
PWSCF : 19.68s CPU 21.71s WALL
|
|
|
|
|
|
This run was terminated on: 21:12:26 25Aug2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|