mirror of https://gitlab.com/QEF/q-e.git
723 lines
30 KiB
Plaintext
723 lines
30 KiB
Plaintext
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Program PWSCF v.6.3 starts on 14Dec2018 at 13:59: 4
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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 & OpenMP), running on 64 processor cores
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Number of MPI processes: 4
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Threads/MPI process: 16
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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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Waiting for input...
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Reading input from standard input
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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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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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 107 107 34 1454 1454 266
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Max 109 109 35 1455 1455 267
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Sum 433 433 139 5817 5817 1067
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bravais-lattice index = 2
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lattice parameter (alat) = 7.8500 a.u.
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unit-cell volume = 120.9342 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 19.00
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number of Kohn-Sham states= 14
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kinetic-energy cutoff = 50.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-12
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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celldm(1)= 7.850000 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 Ag read from file:
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/marconi/home/userexternal/pumari00/QE_LAST/develop/GWW/examples/example04/Ag_ONCV_PBE-1.0.upf
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MD5 check sum: 1729d99cb13f85829ebd93c2bd5b61b4
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Pseudo is Norm-conserving, Zval = 19.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 602 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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atomic species valence mass pseudopotential
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Ag 19.00 196.96657 Ag( 1.00)
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Ag tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 72 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011574
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k( 2) = ( -0.0833333 0.0833333 -0.0833333), wk = 0.0092593
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k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593
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k( 4) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0092593
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k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593
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k( 6) = ( -0.4166667 0.4166667 -0.4166667), wk = 0.0092593
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k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0046296
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k( 8) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0069444
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k( 9) = ( -0.0833333 0.2500000 -0.0833333), wk = 0.0277778
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k( 10) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0277778
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k( 11) = ( -0.2500000 0.4166667 -0.2500000), wk = 0.0277778
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k( 12) = ( -0.3333333 0.5000000 -0.3333333), wk = 0.0277778
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k( 13) = ( 0.5833333 -0.4166667 0.5833333), wk = 0.0277778
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k( 14) = ( 0.5000000 -0.3333333 0.5000000), wk = 0.0277778
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k( 15) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0277778
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k( 16) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0277778
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k( 17) = ( 0.2500000 -0.0833333 0.2500000), wk = 0.0277778
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k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0138889
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k( 19) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0069444
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k( 20) = ( -0.0833333 0.4166667 -0.0833333), wk = 0.0277778
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k( 21) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0277778
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k( 22) = ( -0.2500000 0.5833333 -0.2500000), wk = 0.0277778
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k( 23) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0277778
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k( 24) = ( 0.5833333 -0.2500000 0.5833333), wk = 0.0277778
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k( 25) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0277778
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k( 26) = ( 0.4166667 -0.0833333 0.4166667), wk = 0.0277778
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k( 27) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0138889
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k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0069444
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k( 29) = ( -0.0833333 0.5833333 -0.0833333), wk = 0.0277778
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k( 30) = ( -0.1666667 0.6666667 -0.1666667), wk = 0.0277778
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k( 31) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0277778
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k( 32) = ( 0.6666667 -0.1666667 0.6666667), wk = 0.0277778
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k( 33) = ( 0.5833333 -0.0833333 0.5833333), wk = 0.0277778
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k( 34) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0138889
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k( 35) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0069444
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k( 36) = ( -0.0833333 0.7500000 -0.0833333), wk = 0.0277778
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k( 37) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0277778
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k( 38) = ( 0.7500000 -0.0833333 0.7500000), wk = 0.0277778
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k( 39) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0138889
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k( 40) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0069444
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k( 41) = ( 0.9166667 -0.0833333 0.9166667), wk = 0.0277778
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k( 42) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0138889
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k( 43) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0034722
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k( 44) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0277778
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k( 45) = ( -0.2500000 0.4166667 -0.0833333), wk = 0.0555556
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k( 46) = ( -0.3333333 0.5000000 -0.1666667), wk = 0.0555556
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k( 47) = ( 0.5833333 -0.4166667 0.7500000), wk = 0.0555556
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k( 48) = ( 0.5000000 -0.3333333 0.6666667), wk = 0.0277778
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k( 49) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0277778
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k( 50) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.0555556
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k( 51) = ( 0.6666667 -0.3333333 0.8333333), wk = 0.0555556
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k( 52) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.0555556
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k( 53) = ( 0.5000000 -0.1666667 0.6666667), wk = 0.0555556
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k( 54) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.0555556
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k( 55) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0277778
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k( 56) = ( -0.1666667 0.6666667 -0.0000000), wk = 0.0277778
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k( 57) = ( 0.7500000 -0.2500000 0.9166667), wk = 0.0555556
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k( 58) = ( 0.6666667 -0.1666667 0.8333333), wk = 0.0555556
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k( 59) = ( 0.5833333 -0.0833333 0.7500000), wk = 0.0555556
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k( 60) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0277778
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k( 61) = ( 0.8333333 -0.1666667 1.0000000), wk = 0.0277778
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k( 62) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.0555556
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k( 63) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0277778
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k( 64) = ( -0.1666667 -1.0000000 -0.0000000), wk = 0.0138889
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k( 65) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0277778
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k( 66) = ( 0.5833333 -0.2500000 0.9166667), wk = 0.0555556
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k( 67) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0277778
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k( 68) = ( 0.6666667 -0.1666667 1.0000000), wk = 0.0277778
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k( 69) = ( 0.5833333 -0.0833333 0.9166667), wk = 0.0555556
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k( 70) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0277778
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k( 71) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0138889
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k( 72) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0069444
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Dense grid: 5817 G-vectors FFT dimensions: ( 25, 25, 25)
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Estimated max dynamical RAM per process > 5.63 MB
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Estimated total dynamical RAM > 22.54 MB
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Initial potential from superposition of free atoms
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starting charge 18.96095, renormalised to 19.00000
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Starting wfcs are random
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total cpu time spent up to now is 2.6 secs
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Self-consistent Calculation
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iteration # 1 ecut= 50.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 6.1
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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 = 8.96E-05, avg # of iterations = 2.3
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total cpu time spent up to now is 17.2 secs
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total energy = -287.64222002 Ry
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Harris-Foulkes estimate = -287.64885129 Ry
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estimated scf accuracy < 0.01736951 Ry
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iteration # 2 ecut= 50.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 9.14E-05, avg # of iterations = 1.2
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total cpu time spent up to now is 20.8 secs
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total energy = -287.64265000 Ry
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Harris-Foulkes estimate = -287.64370683 Ry
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estimated scf accuracy < 0.00245823 Ry
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iteration # 3 ecut= 50.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.29E-05, avg # of iterations = 1.7
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total cpu time spent up to now is 24.6 secs
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total energy = -287.64270840 Ry
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Harris-Foulkes estimate = -287.64292831 Ry
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estimated scf accuracy < 0.00038068 Ry
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iteration # 4 ecut= 50.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.00E-06, avg # of iterations = 2.1
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total cpu time spent up to now is 29.0 secs
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total energy = -287.64275712 Ry
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Harris-Foulkes estimate = -287.64278363 Ry
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estimated scf accuracy < 0.00004588 Ry
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iteration # 5 ecut= 50.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.41E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 33.5 secs
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total energy = -287.64276605 Ry
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Harris-Foulkes estimate = -287.64276516 Ry
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estimated scf accuracy < 0.00000066 Ry
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iteration # 6 ecut= 50.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 3.48E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 37.8 secs
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total energy = -287.64276599 Ry
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Harris-Foulkes estimate = -287.64276617 Ry
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estimated scf accuracy < 0.00000040 Ry
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iteration # 7 ecut= 50.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.13E-09, avg # of iterations = 1.4
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total cpu time spent up to now is 41.5 secs
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total energy = -287.64276603 Ry
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Harris-Foulkes estimate = -287.64276604 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 8 ecut= 50.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.15E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 46.0 secs
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total energy = -287.64276604 Ry
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Harris-Foulkes estimate = -287.64276604 Ry
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estimated scf accuracy < 4.9E-10 Ry
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iteration # 9 ecut= 50.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.58E-12, avg # of iterations = 1.1
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total cpu time spent up to now is 49.6 secs
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total energy = -287.64276604 Ry
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Harris-Foulkes estimate = -287.64276604 Ry
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estimated scf accuracy < 8.6E-11 Ry
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iteration # 10 ecut= 50.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 4.53E-13, avg # of iterations = 2.0
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total cpu time spent up to now is 54.2 secs
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total energy = -287.64276604 Ry
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Harris-Foulkes estimate = -287.64276604 Ry
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estimated scf accuracy < 1.0E-10 Ry
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iteration # 11 ecut= 50.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 4.53E-13, avg # of iterations = 2.0
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total cpu time spent up to now is 58.9 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev):
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-75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983
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13.1451 13.1451 32.9807 36.1928 36.1928 36.1928
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k =-0.0833 0.0833-0.0833 ( 728 PWs) bands (ev):
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-75.1343 -38.5201 -38.5125 -38.5125 9.6374 12.1562 12.2521 12.2521
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13.1264 13.1264 32.8740 34.5926 36.2097 36.2097
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k =-0.1667 0.1667-0.1667 ( 712 PWs) bands (ev):
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-75.1319 -38.5446 -38.5163 -38.5163 10.1945 12.1127 12.3602 12.3602
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13.1225 13.1225 30.7880 33.7554 36.1730 36.1730
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k =-0.2500 0.2500-0.2500 ( 721 PWs) bands (ev):
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-75.1285 -38.5779 -38.5214 -38.5214 10.7499 12.3837 12.3837 12.4606
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13.2619 13.2619 27.6222 33.4443 35.8660 35.8660
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k =-0.3333 0.3333-0.3333 ( 745 PWs) bands (ev):
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-75.1252 -38.6110 -38.5265 -38.5265 10.8523 12.3027 12.3027 13.5319
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13.5319 13.6745 24.4964 32.8471 35.2155 35.2155
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k =-0.4167 0.4167-0.4167 ( 730 PWs) bands (ev):
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-75.1228 -38.6352 -38.5302 -38.5302 10.7786 12.2154 12.2154 13.7761
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13.7761 15.3914 21.7060 32.3455 34.5678 34.5678
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k = 0.5000-0.5000 0.5000 ( 718 PWs) bands (ev):
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-75.1219 -38.6441 -38.5316 -38.5316 10.7395 12.1807 12.1807 13.8725
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13.8725 16.5743 20.1702 32.1603 34.3074 34.3074
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k = 0.0000 0.1667 0.0000 ( 729 PWs) bands (ev):
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-75.1340 -38.5198 -38.5146 -38.5146 9.7068 12.0962 12.2954 12.2954
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13.0459 13.1897 33.0077 35.2143 35.3376 35.3376
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k =-0.0833 0.2500-0.0833 ( 715 PWs) bands (ev):
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-75.1321 -38.5380 -38.5190 -38.5172 10.1549 11.9933 12.4138 12.4145
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12.9784 13.2358 31.9223 33.5896 34.6007 36.1919
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k =-0.1667 0.3333-0.1667 ( 719 PWs) bands (ev):
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-75.1290 -38.5678 -38.5244 -38.5216 10.7645 12.0365 12.4363 12.4842
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13.1724 13.3624 28.8293 33.3217 33.9762 36.8247
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k =-0.2500 0.4167-0.2500 ( 724 PWs) bands (ev):
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-75.1257 -38.6003 -38.5295 -38.5274 10.9823 12.2898 12.4367 12.6131
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13.5970 13.8918 25.6462 32.8276 33.4861 35.4692
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k =-0.3333 0.5000-0.3333 ( 729 PWs) bands (ev):
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-75.1230 -38.6268 -38.5330 -38.5329 10.9147 12.1728 12.3439 13.1869
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13.8112 15.3010 22.6902 32.2710 33.2565 34.1739
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k = 0.5833-0.4167 0.5833 ( 725 PWs) bands (ev):
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-75.1216 -38.6404 -38.5370 -38.5336 10.8548 12.1151 12.2793 13.4977
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13.8790 16.8955 20.4461 31.8510 33.3753 33.4659
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k = 0.5000-0.3333 0.5000 ( 729 PWs) bands (ev):
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-75.1219 -38.6374 -38.5381 -38.5316 10.8732 12.1384 12.2780 13.5274
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13.7519 16.4479 21.0426 31.6328 33.2389 34.2400
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k = 0.4167-0.2500 0.4167 ( 732 PWs) bands (ev):
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-75.1238 -38.6188 -38.5362 -38.5272 10.9578 12.2247 12.3445 13.2103
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13.4707 14.8515 23.6454 31.6682 33.7310 35.5903
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k = 0.3333-0.1667 0.3333 ( 726 PWs) bands (ev):
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-75.1268 -38.5896 -38.5315 -38.5218 10.9826 12.2659 12.4440 12.5611
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13.1468 13.8387 26.7021 31.9355 34.6817 37.3967
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|
|
|
k = 0.2500-0.0833 0.2500 ( 720 PWs) bands (ev):
|
|
|
|
-75.1302 -38.5576 -38.5251 -38.5166 10.5795 12.0108 12.4471 12.4567
|
|
12.9684 13.3810 29.8987 32.3316 35.4715 37.6730
|
|
|
|
k = 0.1667-0.0000 0.1667 ( 719 PWs) bands (ev):
|
|
|
|
-75.1329 -38.5322 -38.5182 -38.5133 9.9673 12.0684 12.3285 12.3618
|
|
13.0247 13.1980 32.5176 33.1155 35.3634 37.1680
|
|
|
|
k = 0.0000 0.3333 0.0000 ( 709 PWs) bands (ev):
|
|
|
|
-75.1308 -38.5434 -38.5240 -38.5240 10.4547 11.8258 12.5757 12.5757
|
|
12.8546 13.3130 33.0793 33.3259 33.3259 33.8118
|
|
|
|
k =-0.0833 0.4167-0.0833 ( 717 PWs) bands (ev):
|
|
|
|
-75.1282 -38.5649 -38.5301 -38.5292 10.9589 11.6945 12.5529 12.7208
|
|
13.1565 13.4277 30.2730 32.3557 33.0963 34.4531
|
|
|
|
k =-0.1667 0.5000-0.1667 ( 718 PWs) bands (ev):
|
|
|
|
-75.1252 -38.5924 -38.5358 -38.5356 11.2147 11.8636 12.3833 12.7281
|
|
13.6430 14.0861 27.0589 31.7233 32.3229 33.8287
|
|
|
|
k =-0.2500 0.5833-0.2500 ( 718 PWs) bands (ev):
|
|
|
|
-75.1225 -38.6166 -38.5437 -38.5390 11.1533 12.0424 12.4983 12.6455
|
|
13.8452 15.5635 23.9918 31.1286 31.5092 33.2618
|
|
|
|
k = 0.6667-0.3333 0.6667 ( 720 PWs) bands (ev):
|
|
|
|
-75.1208 -38.6310 -38.5510 -38.5393 11.1103 11.9739 12.5588 12.8298
|
|
13.8973 17.4142 21.3147 30.0268 31.8141 32.9685
|
|
|
|
k = 0.5833-0.2500 0.5833 ( 720 PWs) bands (ev):
|
|
|
|
-75.1205 -38.6322 -38.5553 -38.5366 11.1449 11.9692 12.5175 12.9663
|
|
13.7492 17.9895 20.6875 29.2462 32.6960 33.0072
|
|
|
|
k = 0.5000-0.1667 0.5000 ( 726 PWs) bands (ev):
|
|
|
|
-75.1219 -38.6203 -38.5551 -38.5316 11.2555 12.0454 12.5437 12.7940
|
|
13.4403 16.3009 23.1212 28.8765 33.4587 34.1247
|
|
|
|
k = 0.4167-0.0833 0.4167 ( 729 PWs) bands (ev):
|
|
|
|
-75.1244 -38.5995 -38.5494 -38.5255 11.3943 12.0490 12.4321 12.6366
|
|
13.0648 14.8792 26.0912 28.9144 34.3705 35.9772
|
|
|
|
k = 0.3333 0.0000 0.3333 ( 732 PWs) bands (ev):
|
|
|
|
-75.1274 -38.5765 -38.5384 -38.5200 11.1803 11.8579 12.4369 12.6821
|
|
12.8180 13.9366 29.0981 29.4393 35.7051 36.6947
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 713 PWs) bands (ev):
|
|
|
|
-75.1263 -38.5753 -38.5369 -38.5369 11.1404 11.4749 13.0004 13.0004
|
|
13.1717 13.4851 31.0810 31.0810 32.1273 33.1731
|
|
|
|
k =-0.0833 0.5833-0.0833 ( 720 PWs) bands (ev):
|
|
|
|
-75.1238 -38.5945 -38.5443 -38.5430 11.2255 11.3743 12.9203 13.1204
|
|
13.6555 14.2303 28.5764 30.2236 30.6067 33.3855
|
|
|
|
k =-0.1667 0.6667-0.1667 ( 718 PWs) bands (ev):
|
|
|
|
-75.1214 -38.6123 -38.5543 -38.5467 11.1683 11.5176 12.7748 13.0660
|
|
13.8663 15.8198 25.5458 29.0200 29.8726 33.2282
|
|
|
|
k = 0.7500-0.2500 0.7500 ( 713 PWs) bands (ev):
|
|
|
|
-75.1197 -38.6223 -38.5660 -38.5471 11.1756 11.7023 12.6588 12.9682
|
|
13.9244 17.7951 22.7261 27.6735 30.1084 33.0835
|
|
|
|
k = 0.6667-0.1667 0.6667 ( 715 PWs) bands (ev):
|
|
|
|
-75.1191 -38.6220 -38.5761 -38.5441 11.2897 11.8505 12.5567 12.8847
|
|
13.7755 19.6545 20.7079 26.6449 30.9496 33.0700
|
|
|
|
k = 0.5833-0.0833 0.5833 ( 718 PWs) bands (ev):
|
|
|
|
-75.1200 -38.6144 -38.5790 -38.5384 11.4922 11.9603 12.3886 12.8385
|
|
13.4743 17.9648 22.9330 26.0184 32.3226 33.2850
|
|
|
|
k = 0.5000 0.0000 0.5000 ( 716 PWs) bands (ev):
|
|
|
|
-75.1219 -38.6067 -38.5687 -38.5316 11.7022 11.9051 12.2904 12.8039
|
|
13.1573 16.2517 25.7996 25.8720 33.7630 34.0746
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 717 PWs) bands (ev):
|
|
|
|
-75.1219 -38.6068 -38.5498 -38.5498 11.0687 11.1427 13.4874 13.4874
|
|
13.6617 14.7610 28.6751 29.1311 29.1311 33.2638
|
|
|
|
k =-0.0833 0.7500-0.0833 ( 724 PWs) bands (ev):
|
|
|
|
-75.1200 -38.6193 -38.5576 -38.5542 10.9917 11.0838 13.4690 13.5099
|
|
13.8670 16.1755 26.7840 27.3011 28.5754 33.3137
|
|
|
|
k = 0.8333-0.1667 0.8333 ( 715 PWs) bands (ev):
|
|
|
|
-75.1186 -38.6242 -38.5702 -38.5549 10.9970 11.2310 13.2093 13.4127
|
|
13.9584 18.0845 24.4031 25.6159 28.6556 33.2357
|
|
|
|
k = 0.7500-0.0833 0.7500 ( 720 PWs) bands (ev):
|
|
|
|
-75.1180 -38.6182 -38.5862 -38.5519 11.1150 11.5193 12.8440 13.2874
|
|
13.8389 20.2967 22.0109 24.4558 29.3841 33.1690
|
|
|
|
k = 0.6667-0.0000 0.6667 ( 716 PWs) bands (ev):
|
|
|
|
-75.1186 -38.6022 -38.6018 -38.5458 11.3243 11.8754 12.4296 13.1118
|
|
13.6190 19.8550 22.4653 24.0467 30.6643 33.1760
|
|
|
|
k = 0.0000 0.8333 0.0000 ( 725 PWs) bands (ev):
|
|
|
|
-75.1186 -38.6296 -38.5592 -38.5592 10.8139 10.9103 13.7940 13.8971
|
|
13.8971 16.9864 25.1473 27.7944 27.7944 33.3292
|
|
|
|
k = 0.9167-0.0833 0.9167 ( 724 PWs) bands (ev):
|
|
|
|
-75.1178 -38.6335 -38.5655 -38.5606 10.7995 10.9179 13.7450 13.8085
|
|
14.0103 18.3538 23.8213 26.3800 27.6672 33.3445
|
|
|
|
k = 0.8333 0.0000 0.8333 ( 724 PWs) bands (ev):
|
|
|
|
-75.1175 -38.6279 -38.5767 -38.5579 10.9147 11.1350 13.3866 13.5933
|
|
13.9451 19.7621 23.2353 24.2974 28.2295 33.2702
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 740 PWs) bands (ev):
|
|
|
|
-75.1175 -38.6379 -38.5627 -38.5627 10.7066 10.8272 13.8431 14.0614
|
|
14.0614 18.4977 23.1957 27.3138 27.3138 33.3527
|
|
|
|
k =-0.1667 0.3333 0.0000 ( 715 PWs) bands (ev):
|
|
|
|
-75.1299 -38.5554 -38.5279 -38.5198 10.6640 11.8567 12.4722 12.5768
|
|
12.9509 13.4064 31.1688 31.2921 35.1173 35.6244
|
|
|
|
k =-0.2500 0.4167-0.0833 ( 720 PWs) bands (ev):
|
|
|
|
-75.1268 -38.5816 -38.5369 -38.5242 11.1768 11.9007 12.3517 12.6712
|
|
13.1502 13.9143 28.0285 30.7178 34.2469 35.8562
|
|
|
|
k =-0.3333 0.5000-0.1667 ( 721 PWs) bands (ev):
|
|
|
|
-75.1238 -38.6086 -38.5437 -38.5298 11.1919 12.1692 12.3935 12.6438
|
|
13.5075 14.9554 24.8958 30.4343 32.9207 35.2492
|
|
|
|
k = 0.5833-0.4167 0.7500 ( 723 PWs) bands (ev):
|
|
|
|
-75.1216 -38.6286 -38.5476 -38.5347 11.0932 12.0381 12.4766 12.9376
|
|
13.7546 16.5616 22.0512 30.4807 31.8106 34.4529
|
|
|
|
k = 0.5000-0.3333 0.6667 ( 722 PWs) bands (ev):
|
|
|
|
-75.1208 -38.6359 -38.5488 -38.5367 11.0524 11.9888 12.4516 13.1033
|
|
13.8325 17.8998 20.3100 30.7901 31.1269 34.1425
|
|
|
|
k =-0.1667 0.5000 0.0000 ( 725 PWs) bands (ev):
|
|
|
|
-75.1257 -38.5829 -38.5412 -38.5328 11.3154 11.5454 12.4872 12.9952
|
|
13.3090 13.9441 29.4235 29.6633 32.5067 34.7330
|
|
|
|
k =-0.2500 0.5833-0.0833 ( 725 PWs) bands (ev):
|
|
|
|
-75.1230 -38.6031 -38.5514 -38.5379 11.3519 11.7112 12.3564 13.0318
|
|
13.5677 15.1298 26.3955 29.1366 30.9271 34.9156
|
|
|
|
k = 0.6667-0.3333 0.8333 ( 727 PWs) bands (ev):
|
|
|
|
-75.1208 -38.6191 -38.5597 -38.5424 11.2900 11.8589 12.3851 12.9251
|
|
13.7937 16.8239 23.4386 29.1204 29.5501 34.6262
|
|
|
|
k = 0.5833-0.2500 0.7500 ( 721 PWs) bands (ev):
|
|
|
|
-75.1197 -38.6261 -38.5660 -38.5434 11.3116 11.8262 12.5681 12.8036
|
|
13.8299 18.7939 20.9324 28.4256 29.6038 34.5411
|
|
|
|
k = 0.5000-0.1667 0.6667 ( 716 PWs) bands (ev):
|
|
|
|
-75.1200 -38.6229 -38.5684 -38.5405 11.4053 11.8379 12.5325 12.7894
|
|
13.6860 18.1851 21.7435 27.7005 30.4737 34.8940
|
|
|
|
k = 0.4167-0.0833 0.5833 ( 721 PWs) bands (ev):
|
|
|
|
-75.1216 -38.6115 -38.5644 -38.5349 11.5414 11.9536 12.2012 12.8975
|
|
13.3967 16.3658 24.4973 27.4099 31.6372 35.7956
|
|
|
|
k = 0.3333 0.0000 0.5000 ( 721 PWs) bands (ev):
|
|
|
|
-75.1241 -38.5966 -38.5528 -38.5288 11.6807 11.7248 12.1735 13.0134
|
|
13.0263 14.9338 27.4152 27.6764 32.9877 37.1459
|
|
|
|
k =-0.1667 0.6667-0.0000 ( 721 PWs) bands (ev):
|
|
|
|
-75.1216 -38.6085 -38.5545 -38.5474 11.2275 11.2445 12.9133 13.4826
|
|
13.6306 15.4142 27.8522 28.0533 28.8766 34.4780
|
|
|
|
k = 0.7500-0.2500 0.9167 ( 722 PWs) bands (ev):
|
|
|
|
-75.1197 -38.6180 -38.5658 -38.5514 11.1824 11.3792 12.7609 13.4002
|
|
13.8260 17.1280 25.0864 27.2630 27.9205 34.6020
|
|
|
|
k = 0.6667-0.1667 0.8333 ( 718 PWs) bands (ev):
|
|
|
|
-75.1186 -38.6190 -38.5788 -38.5519 11.2410 11.5982 12.5782 13.2051
|
|
13.8823 19.2217 22.4387 26.0371 28.2836 34.5844
|
|
|
|
k = 0.5833-0.0833 0.7500 ( 720 PWs) bands (ev):
|
|
|
|
-75.1186 -38.6120 -38.5897 -38.5481 11.4099 11.8198 12.3340 13.0661
|
|
13.7411 20.0398 21.7052 25.1204 29.1488 34.7960
|
|
|
|
k = 0.5000 0.0000 0.6667 ( 724 PWs) bands (ev):
|
|
|
|
-75.1197 -38.6094 -38.5845 -38.5417 11.6479 11.9763 12.0242 13.0306
|
|
13.4972 18.0581 24.1881 24.8237 30.3257 35.3115
|
|
|
|
k = 0.8333-0.1667 1.0000 ( 724 PWs) bands (ev):
|
|
|
|
-75.1186 -38.6264 -38.5642 -38.5586 10.9578 11.0320 13.3660 13.7540
|
|
13.8954 17.5923 25.2299 26.8759 26.9249 34.3562
|
|
|
|
k = 0.7500-0.0833 0.9167 ( 728 PWs) bands (ev):
|
|
|
|
-75.1177 -38.6249 -38.5756 -38.5593 11.0233 11.1979 13.1158 13.5350
|
|
13.9869 19.4242 23.8590 24.6659 27.1672 34.5359
|
|
|
|
k = 0.6667 0.0000 0.8333 ( 720 PWs) bands (ev):
|
|
|
|
-75.1177 -38.6145 -38.5904 -38.5552 11.1848 11.5219 12.7017 13.3084
|
|
13.8912 21.1990 22.0716 23.6911 27.9760 34.6156
|
|
|
|
k =-0.1667-1.0000-0.0000 ( 720 PWs) bands (ev):
|
|
|
|
-75.1175 -38.6328 -38.5677 -38.5628 10.8465 10.9559 13.6247 13.7080
|
|
14.0617 19.1694 23.2375 26.4414 26.5090 34.3218
|
|
|
|
k = 0.6667-0.3333 1.0000 ( 728 PWs) bands (ev):
|
|
|
|
-75.1208 -38.6108 -38.5672 -38.5431 11.5382 11.6257 12.2134 13.3379
|
|
13.4759 16.6081 26.1107 26.1330 29.4025 36.8585
|
|
|
|
k = 0.5833-0.2500 0.9167 ( 723 PWs) bands (ev):
|
|
|
|
-75.1191 -38.6147 -38.5789 -38.5485 11.5560 11.7043 12.1763 13.1535
|
|
13.7398 18.4589 23.2853 26.2901 28.1145 36.5983
|
|
|
|
k = 0.5000-0.1667 0.8333 ( 722 PWs) bands (ev):
|
|
|
|
-75.1186 -38.6157 -38.5832 -38.5509 11.6015 11.6499 12.2518 13.0398
|
|
13.8388 20.3989 21.0087 26.6803 27.3449 36.3914
|
|
|
|
k = 0.6667-0.1667 1.0000 ( 723 PWs) bands (ev):
|
|
|
|
-75.1183 -38.6176 -38.5777 -38.5571 11.3067 11.3924 12.5752 13.4194
|
|
13.8909 18.8726 25.0268 25.0328 26.1852 36.5796
|
|
|
|
k = 0.5833-0.0833 0.9167 ( 720 PWs) bands (ev):
|
|
|
|
-75.1177 -38.6105 -38.5905 -38.5591 11.3772 11.6505 12.3141 13.2158
|
|
13.9786 20.9514 22.5904 24.6096 25.9842 37.0256
|
|
|
|
k = 0.5000 0.0000 0.8333 ( 723 PWs) bands (ev):
|
|
|
|
-75.1180 -38.6049 -38.5961 -38.5554 11.5028 11.9272 11.9703 13.1506
|
|
13.8866 20.3854 23.0427 24.1975 26.8771 37.2921
|
|
|
|
k =-0.3333-1.0000 0.0000 ( 718 PWs) bands (ev):
|
|
|
|
-75.1174 -38.6191 -38.5815 -38.5631 11.1837 11.3383 12.7726 13.3776
|
|
14.0622 20.7107 23.3762 24.6260 25.3048 36.4807
|
|
|
|
k =-0.5000-1.0000 0.0000 ( 724 PWs) bands (ev):
|
|
|
|
-75.1174 -38.6003 -38.6003 -38.5633 11.4028 11.9597 11.9597 13.1603
|
|
14.0624 22.6158 22.6158 23.5130 24.7512 39.2094
|
|
|
|
the Fermi energy is 16.7587 ev
|
|
|
|
! total energy = -287.64276604 Ry
|
|
Harris-Foulkes estimate = -287.64276604 Ry
|
|
estimated scf accuracy < 6.3E-13 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -116.90705722 Ry
|
|
hartree contribution = 67.23960114 Ry
|
|
xc contribution = -27.13020715 Ry
|
|
ewald contribution = -210.84524958 Ry
|
|
smearing contrib. (-TS) = 0.00014678 Ry
|
|
|
|
convergence has been achieved in 11 iterations
|
|
|
|
Writing output data file ag.save/
|
|
|
|
init_run : 26.79s CPU 2.11s WALL ( 1 calls)
|
|
electrons : 844.80s CPU 56.33s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 24.41s CPU 1.75s WALL ( 1 calls)
|
|
potinit : 0.93s CPU 0.15s WALL ( 1 calls)
|
|
hinit0 : 1.40s CPU 0.18s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 737.92s CPU 49.33s WALL ( 12 calls)
|
|
sum_band : 103.44s CPU 6.75s WALL ( 12 calls)
|
|
v_of_rho : 1.89s CPU 0.21s WALL ( 12 calls)
|
|
mix_rho : 0.66s CPU 0.05s WALL ( 12 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 16.66s CPU 1.22s WALL ( 1800 calls)
|
|
cegterg : 690.70s CPU 45.96s WALL ( 864 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 537.42s CPU 35.06s WALL ( 2789 calls)
|
|
g_psi : 2.41s CPU 0.16s WALL ( 1853 calls)
|
|
cdiaghg : 104.85s CPU 7.49s WALL ( 2645 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 533.11s CPU 34.75s WALL ( 2789 calls)
|
|
h_psi:calbec : 16.26s CPU 1.19s WALL ( 2789 calls)
|
|
vloc_psi : 501.00s CPU 32.45s WALL ( 2789 calls)
|
|
add_vuspsi : 8.61s CPU 0.60s WALL ( 2789 calls)
|
|
|
|
General routines
|
|
calbec : 12.51s CPU 0.92s WALL ( 2789 calls)
|
|
fft : 2.31s CPU 0.17s WALL ( 120 calls)
|
|
ffts : 0.10s CPU 0.01s WALL ( 12 calls)
|
|
fftw : 514.00s CPU 33.19s WALL ( 77848 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 69.94s CPU 4.50s WALL ( 77980 calls)
|
|
fft_scatt_yz : 157.40s CPU 10.22s WALL ( 77980 calls)
|
|
|
|
PWSCF : 14m43.05s CPU 59.81s WALL
|
|
|
|
|
|
This run was terminated on: 14: 0: 4 14Dec2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|