mirror of https://gitlab.com/QEF/q-e.git
822 lines
37 KiB
Plaintext
822 lines
37 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15:40: 2
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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R & G space division: proc/nbgrp/npool/nimage = 4
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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
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This is a supercell, fractional translations are disabled
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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 166 166 56 3222 3222 637
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Max 167 167 57 3225 3225 640
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Sum 665 665 225 12893 12893 2553
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bravais-lattice index = 1
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lattice parameter (alat) = 10.1800 a.u.
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unit-cell volume = 1054.9778 (a.u.)^3
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number of atoms/cell = 8
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number of atomic types = 1
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number of electrons = 32.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.5000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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Using Berry phase electric field
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In a.u.(Ry) cartesian system of reference
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0.0000000000
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0.0000000000
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0.0010000000
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In a.u.(Ry) crystal system of reference
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0.0000000000
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0.0000000000
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0.0010000000
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Number of iterative cycles: 3
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celldm(1)= 10.180000 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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for Si read from file:
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/home/pietro/espresso-svn/pseudo/Si.pbe-rrkj.UPF
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MD5 check sum: cf7ab5690cd9a85b22c4813f7e365554
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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 883 points, 3 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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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( -0.1250000 -0.1250000 -0.1250000 )
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2 Si tau( 2) = ( 0.3750000 0.3750000 -0.1250000 )
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3 Si tau( 3) = ( 0.3750000 -0.1250000 0.3750000 )
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4 Si tau( 4) = ( -0.1250000 0.3750000 0.3750000 )
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5 Si tau( 5) = ( 0.1250000 0.1250000 0.1250000 )
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6 Si tau( 6) = ( 0.6250000 0.6250000 0.1250000 )
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7 Si tau( 7) = ( 0.6250000 0.1250000 0.6250000 )
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8 Si tau( 8) = ( 0.1250000 0.6250000 0.6250000 )
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number of k points= 63
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0317460
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k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460
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k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460
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k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460
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k( 5) = ( 0.0000000 0.0000000 0.5714286), wk = 0.0317460
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k( 6) = ( 0.0000000 0.0000000 0.7142857), wk = 0.0317460
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k( 7) = ( 0.0000000 0.0000000 0.8571429), wk = 0.0317460
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k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0317460
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k( 9) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0317460
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k( 10) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0317460
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k( 11) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0317460
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k( 12) = ( 0.0000000 0.3333333 0.5714286), wk = 0.0317460
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k( 13) = ( 0.0000000 0.3333333 0.7142857), wk = 0.0317460
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k( 14) = ( 0.0000000 0.3333333 0.8571429), wk = 0.0317460
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k( 15) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0317460
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k( 16) = ( 0.0000000 0.6666667 0.1428571), wk = 0.0317460
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k( 17) = ( 0.0000000 0.6666667 0.2857143), wk = 0.0317460
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k( 18) = ( 0.0000000 0.6666667 0.4285714), wk = 0.0317460
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k( 19) = ( 0.0000000 0.6666667 0.5714286), wk = 0.0317460
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k( 20) = ( 0.0000000 0.6666667 0.7142857), wk = 0.0317460
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k( 21) = ( 0.0000000 0.6666667 0.8571429), wk = 0.0317460
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k( 22) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0317460
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k( 23) = ( 0.3333333 0.0000000 0.1428571), wk = 0.0317460
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k( 24) = ( 0.3333333 0.0000000 0.2857143), wk = 0.0317460
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k( 25) = ( 0.3333333 0.0000000 0.4285714), wk = 0.0317460
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k( 26) = ( 0.3333333 0.0000000 0.5714286), wk = 0.0317460
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k( 27) = ( 0.3333333 0.0000000 0.7142857), wk = 0.0317460
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k( 28) = ( 0.3333333 0.0000000 0.8571429), wk = 0.0317460
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k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0317460
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k( 30) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0317460
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k( 31) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0317460
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k( 32) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0317460
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k( 33) = ( 0.3333333 0.3333333 0.5714286), wk = 0.0317460
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k( 34) = ( 0.3333333 0.3333333 0.7142857), wk = 0.0317460
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k( 35) = ( 0.3333333 0.3333333 0.8571429), wk = 0.0317460
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k( 36) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0317460
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k( 37) = ( 0.3333333 0.6666667 0.1428571), wk = 0.0317460
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k( 38) = ( 0.3333333 0.6666667 0.2857143), wk = 0.0317460
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k( 39) = ( 0.3333333 0.6666667 0.4285714), wk = 0.0317460
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k( 40) = ( 0.3333333 0.6666667 0.5714286), wk = 0.0317460
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k( 41) = ( 0.3333333 0.6666667 0.7142857), wk = 0.0317460
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k( 42) = ( 0.3333333 0.6666667 0.8571429), wk = 0.0317460
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k( 43) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0317460
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k( 44) = ( 0.6666667 0.0000000 0.1428571), wk = 0.0317460
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k( 45) = ( 0.6666667 0.0000000 0.2857143), wk = 0.0317460
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k( 46) = ( 0.6666667 0.0000000 0.4285714), wk = 0.0317460
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k( 47) = ( 0.6666667 0.0000000 0.5714286), wk = 0.0317460
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k( 48) = ( 0.6666667 0.0000000 0.7142857), wk = 0.0317460
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k( 49) = ( 0.6666667 0.0000000 0.8571429), wk = 0.0317460
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k( 50) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0317460
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k( 51) = ( 0.6666667 0.3333333 0.1428571), wk = 0.0317460
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k( 52) = ( 0.6666667 0.3333333 0.2857143), wk = 0.0317460
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k( 53) = ( 0.6666667 0.3333333 0.4285714), wk = 0.0317460
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k( 54) = ( 0.6666667 0.3333333 0.5714286), wk = 0.0317460
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k( 55) = ( 0.6666667 0.3333333 0.7142857), wk = 0.0317460
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k( 56) = ( 0.6666667 0.3333333 0.8571429), wk = 0.0317460
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k( 57) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0317460
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k( 58) = ( 0.6666667 0.6666667 0.1428571), wk = 0.0317460
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k( 59) = ( 0.6666667 0.6666667 0.2857143), wk = 0.0317460
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k( 60) = ( 0.6666667 0.6666667 0.4285714), wk = 0.0317460
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k( 61) = ( 0.6666667 0.6666667 0.5714286), wk = 0.0317460
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k( 62) = ( 0.6666667 0.6666667 0.7142857), wk = 0.0317460
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k( 63) = ( 0.6666667 0.6666667 0.8571429), wk = 0.0317460
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Dense grid: 12893 G-vectors FFT dimensions: ( 30, 30, 30)
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Estimated max dynamical RAM per process > 8.77Mb
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Estimated total allocated dynamical RAM > 35.08Mb
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Initial potential from superposition of free atoms
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starting charge 31.99557, renormalised to 32.00000
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Starting wfc are random
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total cpu time spent up to now is 1.0 secs
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per-process dynamical memory: 12.3 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 7.6
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 1.8
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 1.0
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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 = 7.64E-04, avg # of iterations = 1.3
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Davidson diagonalization with overlap
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ethr = 7.64E-04, avg # of iterations = 1.0
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Davidson diagonalization with overlap
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ethr = 7.64E-04, avg # of iterations = 1.0
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Expectation value of exp(iGx): ( 9.8542136169112310E-002, -2.6444404808893303E-004) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -1.2297694065925839E-002
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 9.8215171329190734E-002, -4.0824682840859082E-004) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -1.9048230722238740E-002
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 0.34475405086840272 , 5.6127769828153408E-002) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 0.73958417356772066
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Electronic Dipole on Cartesian axes
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1 -1.2297694065925839E-002
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2 -1.9048230722238740E-002
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3 0.73958417356772066
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Ionic Dipole on Cartesian axes
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1 115.17355251966487
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2 115.17355251966487
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3 115.17355251966487
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total cpu time spent up to now is 27.3 secs
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total energy = -63.06617052 Ry
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Harris-Foulkes estimate = -63.00061011 Ry
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estimated scf accuracy < 0.24722650 Ry
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iteration # 2 ecut= 20.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 7.73E-04, avg # of iterations = 1.0
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Davidson diagonalization with overlap
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ethr = 7.73E-04, avg # of iterations = 1.0
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Davidson diagonalization with overlap
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ethr = 7.73E-04, avg # of iterations = 1.0
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Expectation value of exp(iGx): ( 9.3460094481309930E-002, -3.5442655992244395E-005) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -1.7378525523341997E-003
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 9.3352479265589414E-002, -1.2120276961986878E-004) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -5.9497586174166433E-003
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 0.33677556249990809 , 6.2377298458375072E-002) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 0.83927615492427976
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Electronic Dipole on Cartesian axes
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1 -1.7378525523341997E-003
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2 -5.9497586174166433E-003
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3 0.83927615492427976
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Ionic Dipole on Cartesian axes
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1 115.17355251966487
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2 115.17355251966487
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3 115.17355251966487
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total cpu time spent up to now is 37.5 secs
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total energy = -63.06652612 Ry
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Harris-Foulkes estimate = -62.95686770 Ry
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estimated scf accuracy < 0.04210695 Ry
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iteration # 3 ecut= 20.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 1.32E-04, avg # of iterations = 1.1
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Davidson diagonalization with overlap
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ethr = 1.32E-04, avg # of iterations = 1.0
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Davidson diagonalization with overlap
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ethr = 1.32E-04, avg # of iterations = 1.0
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Expectation value of exp(iGx): ( 9.0048685934743286E-002, 4.0896956729899950E-005) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 2.0812607098322604E-003
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 9.0003190507487715E-002, -3.2332103609029052E-005) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -1.6462240472016674E-003
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 0.33065265271502886 , 6.4682592687610216E-002) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 0.88527516375877935
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Electronic Dipole on Cartesian axes
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1 2.0812607098322604E-003
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2 -1.6462240472016674E-003
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3 0.88527516375877935
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Ionic Dipole on Cartesian axes
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1 115.17355251966487
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2 115.17355251966487
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3 115.17355251966487
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total cpu time spent up to now is 47.5 secs
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total energy = -63.06897959 Ry
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Harris-Foulkes estimate = -62.95290208 Ry
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estimated scf accuracy < 0.00067960 Ry
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iteration # 4 ecut= 20.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 2.12E-06, avg # of iterations = 3.3
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Davidson diagonalization with overlap
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ethr = 2.12E-06, avg # of iterations = 1.0
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Davidson diagonalization with overlap
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ethr = 2.12E-06, avg # of iterations = 1.0
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Expectation value of exp(iGx): ( 8.9675683850404600E-002, -1.4365212592098233E-005) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -7.3409160872126217E-004
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 8.9670266011180597E-002, 9.5386301522596094E-006) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 4.8747287335359270E-004
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 0.32933475725117700 , 6.7090446683730376E-002) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 0.92094495406528454
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Electronic Dipole on Cartesian axes
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1 -7.3409160872126217E-004
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2 4.8747287335359270E-004
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3 0.92094495406528454
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Ionic Dipole on Cartesian axes
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1 115.17355251966487
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2 115.17355251966487
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3 115.17355251966487
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total cpu time spent up to now is 59.2 secs
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total energy = -63.06909605 Ry
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Harris-Foulkes estimate = -62.95300190 Ry
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estimated scf accuracy < 0.00000366 Ry
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iteration # 5 ecut= 20.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 1.14E-08, avg # of iterations = 4.2
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Davidson diagonalization with overlap
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ethr = 1.14E-08, avg # of iterations = 1.1
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Davidson diagonalization with overlap
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ethr = 1.14E-08, avg # of iterations = 1.0
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Expectation value of exp(iGx): ( 8.9629425506862481E-002, -7.6370505898648043E-007) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -3.9047025662503678E-005
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 8.9629382468271068E-002, 1.5369735264304386E-006) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 7.8583050925721095E-005
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 0.32911262755511084 , 6.7494919218605939E-002) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 0.92695584182006396
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Electronic Dipole on Cartesian axes
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1 -3.9047025662503678E-005
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2 7.8583050925721095E-005
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3 0.92695584182006396
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Ionic Dipole on Cartesian axes
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1 115.17355251966487
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2 115.17355251966487
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3 115.17355251966487
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total cpu time spent up to now is 71.4 secs
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total energy = -63.06909799 Ry
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Harris-Foulkes estimate = -62.95299714 Ry
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estimated scf accuracy < 0.00000048 Ry
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iteration # 6 ecut= 20.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.51E-09, avg # of iterations = 2.1
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.51E-09, avg # of iterations = 1.0
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.51E-09, avg # of iterations = 1.0
|
|
|
|
Expectation value of exp(iGx): ( 8.9642024039706086E-002, -1.7508919746963701E-007) 1.0000000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -8.9507741980619153E-006
|
|
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
|
|
|
|
Expectation value of exp(iGx): ( 8.9642016130621227E-002, -2.1169601844398783E-007) 1.0000000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -1.0822160671732750E-005
|
|
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
|
|
|
|
Expectation value of exp(iGx): ( 0.32914163564684396 , 6.7466325514885073E-002) 1.0000000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 0.92649430792415899
|
|
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
|
|
Electronic Dipole on Cartesian axes
|
|
1 -8.9507741980619153E-006
|
|
2 -1.0822160671732750E-005
|
|
3 0.92649430792415899
|
|
Ionic Dipole on Cartesian axes
|
|
1 115.17355251966487
|
|
2 115.17355251966487
|
|
3 115.17355251966487
|
|
|
|
total cpu time spent up to now is 83.0 secs
|
|
|
|
total energy = -63.06909804 Ry
|
|
Harris-Foulkes estimate = -62.95299792 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 7 ecut= 20.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.93E-10, avg # of iterations = 2.2
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.93E-10, avg # of iterations = 1.0
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.93E-10, avg # of iterations = 1.0
|
|
|
|
Expectation value of exp(iGx): ( 8.9645441254548514E-002, -2.8082183933802088E-007) 1.0000000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -1.4355409098138355E-005
|
|
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
|
|
|
|
Expectation value of exp(iGx): ( 8.9645447810174958E-002, -5.6708171017824377E-007) 1.0000000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -2.8988804309070722E-005
|
|
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
|
|
|
|
Expectation value of exp(iGx): ( 0.32914962993175151 , 6.7461148862593787E-002) 1.0000000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 0.92640324706903310
|
|
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
|
|
Electronic Dipole on Cartesian axes
|
|
1 -1.4355409098138355E-005
|
|
2 -2.8988804309070722E-005
|
|
3 0.92640324706903310
|
|
Ionic Dipole on Cartesian axes
|
|
1 115.17355251966487
|
|
2 115.17355251966487
|
|
3 115.17355251966487
|
|
|
|
total cpu time spent up to now is 97.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev):
|
|
|
|
-5.5816 -1.3524 -1.3524 -1.3523 -1.3523 -1.3523 -1.3523 3.5784
|
|
3.5784 3.5796 3.5796 3.5796 3.5796 6.4873 6.4889 6.4889
|
|
|
|
k = 0.0000 0.0000 0.1429 ( 1599 PWs) bands (ev):
|
|
|
|
-5.4905 -2.4220 -1.3216 -1.3216 -1.3216 -1.3215 -0.1753 3.3335
|
|
3.3336 3.3336 3.3336 3.6603 3.6604 5.9839 6.1476 6.1476
|
|
|
|
k = 0.0000 0.0000 0.2857 ( 1582 PWs) bands (ev):
|
|
|
|
-5.2182 -3.3590 -1.2481 -1.2481 -1.2481 -1.2481 1.0776 2.8850
|
|
2.8850 2.8850 2.8850 3.9043 3.9044 4.9086 5.4913 5.4913
|
|
|
|
k = 0.0000 0.0000 0.4286 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7680 -4.1454 -1.1842 -1.1842 -1.1841 -1.1841 2.3696 2.5820
|
|
2.5820 2.5821 2.5821 3.6630 4.3031 4.3031 4.8436 4.8437
|
|
|
|
k = 0.0000 0.0000 0.5714 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7680 -4.1454 -1.1842 -1.1842 -1.1841 -1.1841 2.3696 2.5820
|
|
2.5820 2.5821 2.5821 3.6630 4.3031 4.3031 4.8436 4.8437
|
|
|
|
k = 0.0000 0.0000 0.7143 ( 1582 PWs) bands (ev):
|
|
|
|
-5.2182 -3.3590 -1.2481 -1.2481 -1.2481 -1.2481 1.0776 2.8850
|
|
2.8850 2.8850 2.8850 3.9043 3.9044 4.9086 5.4913 5.4913
|
|
|
|
k = 0.0000 0.0000 0.8571 ( 1599 PWs) bands (ev):
|
|
|
|
-5.4905 -2.4220 -1.3216 -1.3216 -1.3216 -1.3215 -0.1753 3.3335
|
|
3.3336 3.3336 3.3336 3.6603 3.6604 5.9839 6.1476 6.1476
|
|
|
|
k = 0.0000 0.3333 0.0000 ( 1594 PWs) bands (ev):
|
|
|
|
-5.0877 -3.6386 -1.2226 -1.2226 -1.2225 -1.2225 1.5056 2.7567
|
|
2.7567 2.7567 2.7567 4.0209 4.0221 4.5034 5.2673 5.2692
|
|
|
|
k = 0.0000 0.3333 0.1429 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9998 -3.5638 -2.1372 -1.6222 -0.8462 -0.3010 1.3720 2.1957
|
|
2.6303 3.1657 3.5246 3.6882 3.9253 4.0207 4.9214 5.6975
|
|
|
|
k = 0.0000 0.3333 0.2857 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7375 -3.3445 -2.9833 -2.0767 -0.4418 0.5745 1.0087 1.9682
|
|
2.7516 3.0507 3.0709 3.8603 4.0920 4.2025 4.2507 5.9697
|
|
|
|
k = 0.0000 0.3333 0.4286 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3062 -3.7158 -2.9975 -2.5566 0.0181 0.5215 1.4021 2.0789
|
|
2.2234 2.4673 3.0860 3.6012 4.2731 4.4205 4.7474 5.5854
|
|
|
|
k = 0.0000 0.3333 0.5714 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3062 -3.7158 -2.9976 -2.5566 0.0181 0.5215 1.4021 2.0789
|
|
2.2233 2.4673 3.0860 3.6013 4.2731 4.4205 4.7474 5.5854
|
|
|
|
k = 0.0000 0.3333 0.7143 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7375 -3.3445 -2.9833 -2.0767 -0.4418 0.5745 1.0088 1.9682
|
|
2.7515 3.0506 3.0709 3.8604 4.0920 4.2025 4.2507 5.9697
|
|
|
|
k = 0.0000 0.3333 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9998 -3.5638 -2.1372 -1.6222 -0.8462 -0.3010 1.3721 2.1958
|
|
2.6303 3.1657 3.5246 3.6882 3.9253 4.0207 4.9214 5.6974
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 1594 PWs) bands (ev):
|
|
|
|
-5.0877 -3.6386 -1.2226 -1.2226 -1.2225 -1.2225 1.5056 2.7567
|
|
2.7567 2.7567 2.7567 4.0209 4.0221 4.5034 5.2673 5.2692
|
|
|
|
k = 0.0000 0.6667 0.1429 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9998 -3.5638 -2.1372 -1.6222 -0.8462 -0.3010 1.3721 2.1958
|
|
2.6303 3.1657 3.5246 3.6882 3.9253 4.0207 4.9214 5.6974
|
|
|
|
k = 0.0000 0.6667 0.2857 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7375 -3.3445 -2.9833 -2.0767 -0.4418 0.5745 1.0088 1.9682
|
|
2.7515 3.0506 3.0709 3.8604 4.0920 4.2025 4.2507 5.9697
|
|
|
|
k = 0.0000 0.6667 0.4286 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3062 -3.7158 -2.9976 -2.5566 0.0181 0.5215 1.4021 2.0789
|
|
2.2233 2.4673 3.0860 3.6013 4.2731 4.4205 4.7474 5.5854
|
|
|
|
k = 0.0000 0.6667 0.5714 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3062 -3.7158 -2.9975 -2.5566 0.0181 0.5215 1.4021 2.0789
|
|
2.2234 2.4673 3.0860 3.6012 4.2731 4.4205 4.7474 5.5854
|
|
|
|
k = 0.0000 0.6667 0.7143 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7375 -3.3445 -2.9833 -2.0767 -0.4418 0.5745 1.0087 1.9682
|
|
2.7516 3.0507 3.0709 3.8603 4.0920 4.2025 4.2507 5.9697
|
|
|
|
k = 0.0000 0.6667 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9998 -3.5638 -2.1372 -1.6222 -0.8462 -0.3010 1.3720 2.1957
|
|
2.6303 3.1657 3.5246 3.6882 3.9253 4.0207 4.9214 5.6975
|
|
|
|
k = 0.3333 0.0000 0.0000 ( 1594 PWs) bands (ev):
|
|
|
|
-5.0877 -3.6386 -1.2226 -1.2226 -1.2225 -1.2225 1.5056 2.7567
|
|
2.7567 2.7567 2.7567 4.0209 4.0221 4.5034 5.2673 5.2692
|
|
|
|
k = 0.3333 0.0000 0.1429 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9998 -3.5638 -2.1372 -1.6222 -0.8462 -0.3010 1.3720 2.1957
|
|
2.6303 3.1657 3.5246 3.6882 3.9253 4.0207 4.9214 5.6975
|
|
|
|
k = 0.3333 0.0000 0.2857 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7375 -3.3445 -2.9833 -2.0767 -0.4418 0.5745 1.0087 1.9682
|
|
2.7516 3.0507 3.0709 3.8603 4.0920 4.2025 4.2507 5.9698
|
|
|
|
k = 0.3333 0.0000 0.4286 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3062 -3.7158 -2.9976 -2.5566 0.0181 0.5215 1.4021 2.0789
|
|
2.2234 2.4673 3.0860 3.6012 4.2731 4.4205 4.7474 5.5854
|
|
|
|
k = 0.3333 0.0000 0.5714 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3062 -3.7158 -2.9976 -2.5566 0.0181 0.5215 1.4021 2.0789
|
|
2.2233 2.4673 3.0860 3.6013 4.2731 4.4204 4.7474 5.5854
|
|
|
|
k = 0.3333 0.0000 0.7143 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7375 -3.3445 -2.9833 -2.0767 -0.4418 0.5745 1.0088 1.9682
|
|
2.7515 3.0506 3.0709 3.8604 4.0920 4.2025 4.2507 5.9697
|
|
|
|
k = 0.3333 0.0000 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9998 -3.5638 -2.1372 -1.6222 -0.8462 -0.3010 1.3721 2.1958
|
|
2.6303 3.1657 3.5245 3.6882 3.9253 4.0207 4.9214 5.6974
|
|
|
|
k = 0.3333 0.3333 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
-4.6121 -3.2418 -3.2418 -2.2369 -0.2949 0.8540 0.8540 1.9698
|
|
2.7853 2.8409 2.8409 4.0238 4.1432 4.1432 4.3342 5.9167
|
|
|
|
k = 0.3333 0.3333 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5302 -3.1935 -3.1935 -2.4033 -0.3445 0.5321 0.5322 2.2091
|
|
2.3851 3.1357 3.1357 4.2717 4.2717 4.3997 4.6292 5.8277
|
|
|
|
k = 0.3333 0.3333 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2880 -3.0721 -3.0721 -2.8472 -0.2600 -0.0171 -0.0171 1.3736
|
|
3.3211 3.5700 3.5701 4.5843 4.5843 4.5896 5.3752 5.5797
|
|
|
|
k = 0.3333 0.3333 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8991 -3.3950 -2.9572 -2.9571 -0.3885 -0.3885 0.0830 0.6428
|
|
3.8273 3.8273 4.4023 4.7883 4.7883 4.8826 5.2359 5.2934
|
|
|
|
k = 0.3333 0.3333 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8991 -3.3950 -2.9572 -2.9571 -0.3885 -0.3885 0.0830 0.6428
|
|
3.8273 3.8273 4.4023 4.7883 4.7883 4.8826 5.2360 5.2934
|
|
|
|
k = 0.3333 0.3333 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2880 -3.0721 -3.0721 -2.8472 -0.2600 -0.0171 -0.0171 1.3736
|
|
3.3211 3.5701 3.5701 4.5843 4.5843 4.5896 5.3752 5.5797
|
|
|
|
k = 0.3333 0.3333 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5302 -3.1935 -3.1935 -2.4033 -0.3444 0.5321 0.5322 2.2091
|
|
2.3851 3.1357 3.1357 4.2717 4.2717 4.3997 4.6292 5.8277
|
|
|
|
k = 0.3333 0.6667 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
-4.6121 -3.2418 -3.2418 -2.2369 -0.2950 0.8541 0.8541 1.9699
|
|
2.7853 2.8409 2.8409 4.0238 4.1432 4.1432 4.3342 5.9167
|
|
|
|
k = 0.3333 0.6667 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5302 -3.1935 -3.1935 -2.4033 -0.3445 0.5322 0.5322 2.2090
|
|
2.3851 3.1357 3.1357 4.2717 4.2717 4.3996 4.6292 5.8277
|
|
|
|
k = 0.3333 0.6667 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2880 -3.0721 -3.0721 -2.8472 -0.2600 -0.0171 -0.0170 1.3736
|
|
3.3211 3.5700 3.5701 4.5843 4.5843 4.5896 5.3752 5.5797
|
|
|
|
k = 0.3333 0.6667 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8991 -3.3950 -2.9572 -2.9571 -0.3885 -0.3884 0.0830 0.6428
|
|
3.8273 3.8273 4.4023 4.7883 4.7883 4.8825 5.2359 5.2934
|
|
|
|
k = 0.3333 0.6667 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8991 -3.3950 -2.9572 -2.9571 -0.3885 -0.3884 0.0830 0.6428
|
|
3.8273 3.8273 4.4023 4.7883 4.7883 4.8825 5.2359 5.2934
|
|
|
|
k = 0.3333 0.6667 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2880 -3.0721 -3.0721 -2.8472 -0.2600 -0.0171 -0.0170 1.3736
|
|
3.3211 3.5700 3.5701 4.5843 4.5843 4.5896 5.3752 5.5797
|
|
|
|
k = 0.3333 0.6667 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5302 -3.1935 -3.1935 -2.4033 -0.3445 0.5322 0.5322 2.2090
|
|
2.3851 3.1357 3.1357 4.2717 4.2717 4.3996 4.6292 5.8277
|
|
|
|
k = 0.6667 0.0000 0.0000 ( 1594 PWs) bands (ev):
|
|
|
|
-5.0877 -3.6386 -1.2226 -1.2226 -1.2225 -1.2225 1.5056 2.7567
|
|
2.7567 2.7567 2.7567 4.0209 4.0221 4.5034 5.2673 5.2692
|
|
|
|
k = 0.6667 0.0000 0.1429 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9998 -3.5638 -2.1372 -1.6222 -0.8462 -0.3010 1.3721 2.1958
|
|
2.6303 3.1657 3.5245 3.6882 3.9253 4.0207 4.9214 5.6974
|
|
|
|
k = 0.6667 0.0000 0.2857 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7375 -3.3445 -2.9833 -2.0767 -0.4418 0.5745 1.0088 1.9682
|
|
2.7515 3.0506 3.0709 3.8604 4.0920 4.2025 4.2507 5.9697
|
|
|
|
k = 0.6667 0.0000 0.4286 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3062 -3.7158 -2.9976 -2.5566 0.0181 0.5215 1.4021 2.0789
|
|
2.2233 2.4673 3.0860 3.6013 4.2731 4.4204 4.7474 5.5854
|
|
|
|
k = 0.6667 0.0000 0.5714 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3062 -3.7158 -2.9976 -2.5566 0.0181 0.5215 1.4021 2.0789
|
|
2.2234 2.4673 3.0860 3.6012 4.2731 4.4205 4.7474 5.5854
|
|
|
|
k = 0.6667 0.0000 0.7143 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7375 -3.3445 -2.9833 -2.0767 -0.4418 0.5745 1.0087 1.9682
|
|
2.7516 3.0507 3.0709 3.8603 4.0920 4.2025 4.2507 5.9698
|
|
|
|
k = 0.6667 0.0000 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9998 -3.5638 -2.1372 -1.6222 -0.8462 -0.3010 1.3720 2.1957
|
|
2.6303 3.1657 3.5246 3.6882 3.9253 4.0207 4.9214 5.6975
|
|
|
|
k = 0.6667 0.3333 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
-4.6121 -3.2418 -3.2418 -2.2369 -0.2950 0.8541 0.8541 1.9699
|
|
2.7853 2.8409 2.8409 4.0238 4.1432 4.1432 4.3342 5.9167
|
|
|
|
k = 0.6667 0.3333 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5302 -3.1935 -3.1935 -2.4033 -0.3445 0.5322 0.5322 2.2090
|
|
2.3851 3.1357 3.1357 4.2717 4.2717 4.3996 4.6292 5.8277
|
|
|
|
k = 0.6667 0.3333 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2880 -3.0721 -3.0721 -2.8472 -0.2600 -0.0171 -0.0170 1.3736
|
|
3.3211 3.5700 3.5701 4.5843 4.5843 4.5896 5.3752 5.5797
|
|
|
|
k = 0.6667 0.3333 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8991 -3.3950 -2.9572 -2.9571 -0.3885 -0.3884 0.0830 0.6428
|
|
3.8273 3.8273 4.4023 4.7883 4.7883 4.8825 5.2359 5.2934
|
|
|
|
k = 0.6667 0.3333 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8991 -3.3950 -2.9572 -2.9571 -0.3885 -0.3884 0.0830 0.6428
|
|
3.8273 3.8273 4.4023 4.7883 4.7883 4.8825 5.2359 5.2934
|
|
|
|
k = 0.6667 0.3333 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2880 -3.0721 -3.0721 -2.8472 -0.2600 -0.0171 -0.0170 1.3736
|
|
3.3211 3.5700 3.5701 4.5843 4.5843 4.5896 5.3752 5.5797
|
|
|
|
k = 0.6667 0.3333 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5302 -3.1935 -3.1935 -2.4033 -0.3445 0.5322 0.5322 2.2090
|
|
2.3851 3.1357 3.1357 4.2717 4.2717 4.3996 4.6292 5.8277
|
|
|
|
k = 0.6667 0.6667 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
-4.6121 -3.2418 -3.2418 -2.2369 -0.2949 0.8540 0.8540 1.9698
|
|
2.7853 2.8409 2.8409 4.0238 4.1432 4.1432 4.3342 5.9167
|
|
|
|
k = 0.6667 0.6667 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5302 -3.1935 -3.1935 -2.4033 -0.3444 0.5321 0.5322 2.2091
|
|
2.3851 3.1357 3.1357 4.2717 4.2717 4.3997 4.6292 5.8277
|
|
|
|
k = 0.6667 0.6667 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2880 -3.0721 -3.0721 -2.8472 -0.2600 -0.0171 -0.0171 1.3736
|
|
3.3211 3.5701 3.5701 4.5843 4.5843 4.5896 5.3752 5.5797
|
|
|
|
k = 0.6667 0.6667 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8991 -3.3950 -2.9572 -2.9571 -0.3885 -0.3885 0.0830 0.6428
|
|
3.8273 3.8273 4.4023 4.7883 4.7883 4.8826 5.2360 5.2934
|
|
|
|
k = 0.6667 0.6667 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8991 -3.3950 -2.9572 -2.9571 -0.3885 -0.3885 0.0830 0.6428
|
|
3.8273 3.8273 4.4023 4.7883 4.7883 4.8826 5.2359 5.2934
|
|
|
|
k = 0.6667 0.6667 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2880 -3.0721 -3.0721 -2.8472 -0.2600 -0.0171 -0.0171 1.3736
|
|
3.3211 3.5700 3.5701 4.5843 4.5843 4.5896 5.3752 5.5797
|
|
|
|
k = 0.6667 0.6667 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5302 -3.1935 -3.1935 -2.4033 -0.3445 0.5321 0.5322 2.2091
|
|
2.3851 3.1357 3.1357 4.2717 4.2717 4.3997 4.6292 5.8277
|
|
|
|
highest occupied level (ev): 6.4889
|
|
|
|
! total energy = -63.06909807 Ry
|
|
Harris-Foulkes estimate = -62.95299811 Ry
|
|
estimated scf accuracy < 4.1E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 19.83195851 Ry
|
|
hartree contribution = 4.30330927 Ry
|
|
xc contribution = -19.35642368 Ry
|
|
ewald contribution = -67.73184220 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Writing output data file silicon.save
|
|
|
|
init_run : 0.88s CPU 0.93s WALL ( 1 calls)
|
|
electrons : 85.11s CPU 96.26s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.82s CPU 0.86s WALL ( 1 calls)
|
|
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 67.69s CPU 76.11s WALL ( 24 calls)
|
|
sum_band : 2.73s CPU 3.09s WALL ( 8 calls)
|
|
v_of_rho : 0.07s CPU 0.07s WALL ( 8 calls)
|
|
mix_rho : 0.00s CPU 0.01s WALL ( 8 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.43s CPU 0.48s WALL ( 2079 calls)
|
|
cegterg : 66.36s CPU 74.62s WALL ( 1512 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 55.43s CPU 62.97s WALL ( 4072 calls)
|
|
g_psi : 0.09s CPU 0.10s WALL ( 2497 calls)
|
|
cdiaghg : 2.74s CPU 2.99s WALL ( 3694 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 42.08s CPU 46.65s WALL ( 4072 calls)
|
|
h_psi:calbec : 3.74s CPU 4.13s WALL ( 4072 calls)
|
|
vloc_psi : 35.38s CPU 39.30s WALL ( 4072 calls)
|
|
add_vuspsi : 2.94s CPU 3.20s WALL ( 4072 calls)
|
|
|
|
General routines
|
|
calbec : 3.72s CPU 4.12s WALL ( 4072 calls)
|
|
fft : 0.02s CPU 0.05s WALL ( 89 calls)
|
|
fftw : 36.42s CPU 40.56s WALL ( 122234 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 63 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 4.70s CPU 7.05s WALL ( 122323 calls)
|
|
|
|
Electric-field routines
|
|
h_epsi_set : 8.86s CPU 10.19s WALL ( 24 calls)
|
|
h_epsi_apply : 13.19s CPU 16.17s WALL ( 4009 calls)
|
|
c_phase_fiel : 5.75s CPU 6.79s WALL ( 21 calls)
|
|
|
|
PWSCF : 1m26.11s CPU 1m37.33s WALL
|
|
|
|
|
|
This run was terminated on: 15:41:39 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|