mirror of https://gitlab.com/QEF/q-e.git
788 lines
35 KiB
Plaintext
788 lines
35 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15:39:26
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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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0.0000000000
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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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0.0000000000
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Number of iterative cycles: 1
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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 0.9 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 = 7.7
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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 = 7.63E-04, avg # of iterations = 1.8
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Expectation value of exp(iGx): ( 9.8184425994374658E-002, -3.6137961283138034E-005) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -1.6866847810102384E-003
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 9.8235714274889169E-002, -9.8737690536491202E-005) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -4.6060252512074573E-003
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 0.34810842803454695 , 1.0578253541068254E-004) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 1.3925548933785461E-003
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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 -1.6866847810102384E-003
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2 -4.6060252512074573E-003
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3 1.3925548933785461E-003
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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 11.5 secs
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total energy = -62.94978697 Ry
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Harris-Foulkes estimate = -62.99976364 Ry
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estimated scf accuracy < 0.24589319 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 = 7.68E-04, avg # of iterations = 1.0
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Expectation value of exp(iGx): ( 9.5407940034781771E-002, 4.2590181577342284E-006) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 2.0456808300700914E-004
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 9.5455130411650976E-002, -1.1163883504437295E-004) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -5.3595549227618174E-003
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 0.34542473560076620 , -3.6194680367496445E-005) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -4.8018016163663054E-004
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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 2.0456808300700914E-004
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2 -5.3595549227618174E-003
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3 -4.8018016163663054E-004
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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 14.5 secs
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total energy = -62.94848670 Ry
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Harris-Foulkes estimate = -62.95596113 Ry
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estimated scf accuracy < 0.04564797 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 = 1.43E-04, avg # of iterations = 2.0
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Expectation value of exp(iGx): ( 9.0952976174858022E-002, -4.8866722543120756E-005) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -2.4621196762321020E-003
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 9.1025161056854570E-002, -1.1204186799489550E-004) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -5.6406813780225645E-003
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 0.33862187973081226 , -1.4202058563049242E-004) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -1.9219813122115673E-003
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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 -2.4621196762321020E-003
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2 -5.6406813780225645E-003
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3 -1.9219813122115673E-003
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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 18.0 secs
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total energy = -62.95265671 Ry
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Harris-Foulkes estimate = -62.95285539 Ry
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estimated scf accuracy < 0.00086452 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 = 2.70E-06, avg # of iterations = 4.0
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Expectation value of exp(iGx): ( 9.0095338607044939E-002, 6.4534449336442153E-006) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 3.2824807600248361E-004
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 9.0095315873188558E-002, 3.3514630771819404E-005) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 1.7046888087220409E-003
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 0.33715719831583268 , 5.4072358472525393E-005) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 7.3494658407288152E-004
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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 3.2824807600248361E-004
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2 1.7046888087220409E-003
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3 7.3494658407288152E-004
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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 23.3 secs
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total energy = -62.95344273 Ry
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Harris-Foulkes estimate = -62.95349445 Ry
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estimated scf accuracy < 0.00012605 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 = 3.94E-07, avg # of iterations = 2.0
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Expectation value of exp(iGx): ( 8.9760502388672475E-002, 4.3734130793921433E-006) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 2.2327912810087596E-004
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 8.9761225606396572E-002, 4.2617614653411000E-006) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 2.1757714171036937E-004
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 0.33652618013377272 , -3.7681509932026028E-006) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -5.1312401908573194E-005
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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 2.2327912810087596E-004
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2 2.1757714171036937E-004
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3 -5.1312401908573194E-005
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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 26.9 secs
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total energy = -62.95346025 Ry
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Harris-Foulkes estimate = -62.95346082 Ry
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estimated scf accuracy < 0.00000311 Ry
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iteration # 6 ecut= 20.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 9.72E-09, avg # of iterations = 3.3
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Expectation value of exp(iGx): ( 8.9750005484816459E-002, -1.4132426933287573E-006) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -7.2159774619994543E-005
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 8.9749928606838086E-002, 3.4944004546115088E-007) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 1.7842325768791090E-005
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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Expectation value of exp(iGx): ( 0.33646253307181434 , -3.3475347011648836E-006) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) -4.5593326606609971E-005
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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 -7.2159774619994543E-005
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2 1.7842325768791090E-005
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3 -4.5593326606609971E-005
|
|
Ionic Dipole on Cartesian axes
|
|
1 115.17355251966487
|
|
2 115.17355251966487
|
|
3 115.17355251966487
|
|
|
|
total cpu time spent up to now is 31.2 secs
|
|
|
|
total energy = -62.95346152 Ry
|
|
Harris-Foulkes estimate = -62.95346145 Ry
|
|
estimated scf accuracy < 0.00000017 Ry
|
|
|
|
iteration # 7 ecut= 20.00 Ry beta=0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.33E-10, avg # of iterations = 2.8
|
|
|
|
Expectation value of exp(iGx): ( 8.9750574221263729E-002, -4.7694314811796201E-007) 1.0000000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -2.4352428744048968E-005
|
|
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
|
|
|
|
Expectation value of exp(iGx): ( 8.9750561752439770E-002, -3.5883129378191493E-007) 1.0000000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -1.8321711427206892E-005
|
|
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
|
|
|
|
Expectation value of exp(iGx): ( 0.33645736600966553 , -1.4811922437959514E-006) 1.0000000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -2.0174105687543010E-005
|
|
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
|
|
Electronic Dipole on Cartesian axes
|
|
1 -2.4352428744048968E-005
|
|
2 -1.8321711427206892E-005
|
|
3 -2.0174105687543010E-005
|
|
Ionic Dipole on Cartesian axes
|
|
1 115.17355251966487
|
|
2 115.17355251966487
|
|
3 115.17355251966487
|
|
|
|
total cpu time spent up to now is 35.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev):
|
|
|
|
-5.5814 -1.3521 -1.3521 -1.3521 -1.3521 -1.3521 -1.3521 3.5785
|
|
3.5785 3.5785 3.5785 3.5786 3.5786 6.4862 6.4865 6.4865
|
|
|
|
k = 0.0000 0.0000 0.1429 ( 1599 PWs) bands (ev):
|
|
|
|
-5.4903 -2.4218 -1.3214 -1.3214 -1.3213 -1.3213 -0.1751 3.3331
|
|
3.3331 3.3331 3.3331 3.6605 3.6606 5.9836 6.1467 6.1467
|
|
|
|
k = 0.0000 0.0000 0.2857 ( 1582 PWs) bands (ev):
|
|
|
|
-5.2180 -3.3588 -1.2479 -1.2479 -1.2478 -1.2478 1.0778 2.8850
|
|
2.8850 2.8850 2.8850 3.9045 3.9046 4.9087 5.4913 5.4913
|
|
|
|
k = 0.0000 0.0000 0.4286 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7677 -4.1452 -1.1839 -1.1839 -1.1839 -1.1839 2.3697 2.5822
|
|
2.5822 2.5822 2.5822 3.6632 4.3033 4.3033 4.8438 4.8438
|
|
|
|
k = 0.0000 0.0000 0.5714 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7677 -4.1452 -1.1839 -1.1839 -1.1839 -1.1839 2.3697 2.5822
|
|
2.5822 2.5822 2.5822 3.6632 4.3033 4.3033 4.8438 4.8438
|
|
|
|
k = 0.0000 0.0000 0.7143 ( 1582 PWs) bands (ev):
|
|
|
|
-5.2180 -3.3588 -1.2479 -1.2479 -1.2478 -1.2478 1.0778 2.8850
|
|
2.8850 2.8850 2.8850 3.9045 3.9046 4.9087 5.4913 5.4913
|
|
|
|
k = 0.0000 0.0000 0.8571 ( 1599 PWs) bands (ev):
|
|
|
|
-5.4903 -2.4218 -1.3214 -1.3214 -1.3213 -1.3213 -0.1751 3.3331
|
|
3.3331 3.3331 3.3331 3.6605 3.6606 5.9836 6.1467 6.1467
|
|
|
|
k = 0.0000 0.3333 0.0000 ( 1594 PWs) bands (ev):
|
|
|
|
-5.0875 -3.6384 -1.2223 -1.2223 -1.2223 -1.2223 1.5059 2.7568
|
|
2.7568 2.7568 2.7568 4.0205 4.0205 4.5036 5.2672 5.2673
|
|
|
|
k = 0.0000 0.3333 0.1429 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9995 -3.5636 -2.1369 -1.6220 -0.8459 -0.3008 1.3723 2.1959
|
|
2.6305 3.1659 3.5243 3.6876 3.9255 4.0204 4.9207 5.6970
|
|
|
|
k = 0.0000 0.3333 0.2857 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7373 -3.3443 -2.9831 -2.0765 -0.4415 0.5747 1.0090 1.9684
|
|
2.7517 3.0507 3.0711 3.8604 4.0920 4.2016 4.2507 5.9687
|
|
|
|
k = 0.0000 0.3333 0.4286 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3060 -3.7156 -2.9973 -2.5564 0.0184 0.5217 1.4023 2.0790
|
|
2.2236 2.4675 3.0862 3.6014 4.2730 4.4198 4.7474 5.5848
|
|
|
|
k = 0.0000 0.3333 0.5714 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3060 -3.7156 -2.9973 -2.5564 0.0183 0.5218 1.4024 2.0791
|
|
2.2235 2.4674 3.0861 3.6014 4.2730 4.4198 4.7474 5.5848
|
|
|
|
k = 0.0000 0.3333 0.7143 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7373 -3.3443 -2.9831 -2.0765 -0.4416 0.5747 1.0090 1.9684
|
|
2.7517 3.0507 3.0711 3.8605 4.0920 4.2016 4.2508 5.9687
|
|
|
|
k = 0.0000 0.3333 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9995 -3.5636 -2.1370 -1.6220 -0.8460 -0.3008 1.3723 2.1959
|
|
2.6305 3.1659 3.5243 3.6876 3.9255 4.0204 4.9207 5.6970
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 1594 PWs) bands (ev):
|
|
|
|
-5.0875 -3.6384 -1.2223 -1.2223 -1.2223 -1.2223 1.5059 2.7568
|
|
2.7568 2.7568 2.7568 4.0205 4.0205 4.5036 5.2672 5.2673
|
|
|
|
k = 0.0000 0.6667 0.1429 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9995 -3.5636 -2.1370 -1.6220 -0.8460 -0.3008 1.3723 2.1959
|
|
2.6305 3.1659 3.5243 3.6876 3.9255 4.0204 4.9207 5.6970
|
|
|
|
k = 0.0000 0.6667 0.2857 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7373 -3.3443 -2.9831 -2.0765 -0.4416 0.5747 1.0090 1.9684
|
|
2.7517 3.0507 3.0711 3.8605 4.0920 4.2016 4.2508 5.9687
|
|
|
|
k = 0.0000 0.6667 0.4286 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3060 -3.7156 -2.9973 -2.5564 0.0183 0.5218 1.4024 2.0791
|
|
2.2235 2.4674 3.0861 3.6014 4.2730 4.4198 4.7474 5.5848
|
|
|
|
k = 0.0000 0.6667 0.5714 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3060 -3.7156 -2.9973 -2.5564 0.0184 0.5217 1.4023 2.0790
|
|
2.2236 2.4675 3.0862 3.6014 4.2730 4.4198 4.7474 5.5848
|
|
|
|
k = 0.0000 0.6667 0.7143 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7373 -3.3443 -2.9831 -2.0765 -0.4415 0.5747 1.0090 1.9684
|
|
2.7517 3.0507 3.0711 3.8604 4.0920 4.2016 4.2507 5.9687
|
|
|
|
k = 0.0000 0.6667 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9995 -3.5636 -2.1369 -1.6220 -0.8459 -0.3008 1.3723 2.1959
|
|
2.6305 3.1659 3.5243 3.6876 3.9255 4.0204 4.9207 5.6970
|
|
|
|
k = 0.3333 0.0000 0.0000 ( 1594 PWs) bands (ev):
|
|
|
|
-5.0875 -3.6384 -1.2223 -1.2223 -1.2223 -1.2223 1.5059 2.7568
|
|
2.7568 2.7568 2.7568 4.0205 4.0205 4.5036 5.2672 5.2673
|
|
|
|
k = 0.3333 0.0000 0.1429 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9995 -3.5636 -2.1369 -1.6220 -0.8459 -0.3008 1.3723 2.1959
|
|
2.6305 3.1659 3.5243 3.6876 3.9255 4.0204 4.9207 5.6970
|
|
|
|
k = 0.3333 0.0000 0.2857 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7373 -3.3443 -2.9831 -2.0765 -0.4415 0.5747 1.0090 1.9684
|
|
2.7517 3.0507 3.0711 3.8604 4.0920 4.2016 4.2507 5.9688
|
|
|
|
k = 0.3333 0.0000 0.4286 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3060 -3.7156 -2.9973 -2.5564 0.0184 0.5217 1.4023 2.0790
|
|
2.2236 2.4675 3.0862 3.6014 4.2730 4.4198 4.7473 5.5848
|
|
|
|
k = 0.3333 0.0000 0.5714 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3060 -3.7156 -2.9973 -2.5564 0.0183 0.5218 1.4023 2.0791
|
|
2.2236 2.4674 3.0861 3.6014 4.2730 4.4198 4.7474 5.5848
|
|
|
|
k = 0.3333 0.0000 0.7143 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7373 -3.3443 -2.9831 -2.0765 -0.4416 0.5747 1.0090 1.9684
|
|
2.7517 3.0507 3.0711 3.8605 4.0920 4.2016 4.2508 5.9687
|
|
|
|
k = 0.3333 0.0000 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9995 -3.5636 -2.1370 -1.6220 -0.8460 -0.3008 1.3723 2.1959
|
|
2.6305 3.1659 3.5243 3.6876 3.9255 4.0204 4.9207 5.6970
|
|
|
|
k = 0.3333 0.3333 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
-4.6119 -3.2416 -3.2416 -2.2366 -0.2947 0.8543 0.8543 1.9699
|
|
2.7855 2.8410 2.8410 4.0239 4.1432 4.1432 4.3344 5.9165
|
|
|
|
k = 0.3333 0.3333 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5300 -3.1933 -3.1932 -2.4031 -0.3443 0.5324 0.5324 2.2093
|
|
2.3852 3.1358 3.1358 4.2715 4.2715 4.3999 4.6291 5.8275
|
|
|
|
k = 0.3333 0.3333 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2878 -3.0719 -3.0719 -2.8469 -0.2598 -0.0169 -0.0168 1.3739
|
|
3.3212 3.5702 3.5702 4.5836 4.5836 4.5898 5.3736 5.5796
|
|
|
|
k = 0.3333 0.3333 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8989 -3.3948 -2.9569 -2.9569 -0.3883 -0.3883 0.0832 0.6430
|
|
3.8274 3.8274 4.4021 4.7876 4.7876 4.8827 5.2360 5.2920
|
|
|
|
k = 0.3333 0.3333 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8989 -3.3948 -2.9569 -2.9569 -0.3883 -0.3883 0.0832 0.6430
|
|
3.8274 3.8274 4.4021 4.7875 4.7876 4.8827 5.2360 5.2920
|
|
|
|
k = 0.3333 0.3333 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2878 -3.0719 -3.0719 -2.8470 -0.2598 -0.0169 -0.0168 1.3738
|
|
3.3212 3.5702 3.5702 4.5835 4.5835 4.5898 5.3736 5.5796
|
|
|
|
k = 0.3333 0.3333 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5300 -3.1933 -3.1932 -2.4031 -0.3442 0.5324 0.5324 2.2093
|
|
2.3852 3.1358 3.1358 4.2715 4.2715 4.3999 4.6291 5.8275
|
|
|
|
k = 0.3333 0.6667 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
-4.6119 -3.2416 -3.2416 -2.2366 -0.2947 0.8543 0.8543 1.9700
|
|
2.7855 2.8410 2.8410 4.0239 4.1432 4.1433 4.3344 5.9164
|
|
|
|
k = 0.3333 0.6667 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5300 -3.1933 -3.1933 -2.4031 -0.3442 0.5324 0.5324 2.2093
|
|
2.3853 3.1358 3.1358 4.2715 4.2715 4.3998 4.6291 5.8275
|
|
|
|
k = 0.3333 0.6667 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2878 -3.0719 -3.0719 -2.8470 -0.2598 -0.0169 -0.0168 1.3738
|
|
3.3212 3.5702 3.5702 4.5835 4.5836 4.5898 5.3736 5.5796
|
|
|
|
k = 0.3333 0.6667 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8989 -3.3948 -2.9569 -2.9569 -0.3883 -0.3882 0.0832 0.6430
|
|
3.8274 3.8274 4.4022 4.7875 4.7876 4.8827 5.2360 5.2920
|
|
|
|
k = 0.3333 0.6667 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8989 -3.3948 -2.9569 -2.9569 -0.3883 -0.3882 0.0832 0.6430
|
|
3.8274 3.8274 4.4022 4.7875 4.7876 4.8827 5.2360 5.2920
|
|
|
|
k = 0.3333 0.6667 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2878 -3.0719 -3.0719 -2.8470 -0.2598 -0.0169 -0.0168 1.3738
|
|
3.3212 3.5702 3.5702 4.5835 4.5836 4.5898 5.3736 5.5796
|
|
|
|
k = 0.3333 0.6667 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5300 -3.1933 -3.1933 -2.4031 -0.3443 0.5324 0.5324 2.2093
|
|
2.3853 3.1358 3.1358 4.2715 4.2715 4.3998 4.6291 5.8275
|
|
|
|
k = 0.6667 0.0000 0.0000 ( 1594 PWs) bands (ev):
|
|
|
|
-5.0875 -3.6384 -1.2223 -1.2223 -1.2223 -1.2223 1.5059 2.7568
|
|
2.7568 2.7568 2.7568 4.0205 4.0205 4.5036 5.2672 5.2673
|
|
|
|
k = 0.6667 0.0000 0.1429 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9995 -3.5636 -2.1370 -1.6220 -0.8460 -0.3008 1.3723 2.1959
|
|
2.6305 3.1659 3.5243 3.6876 3.9255 4.0204 4.9207 5.6970
|
|
|
|
k = 0.6667 0.0000 0.2857 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7373 -3.3443 -2.9831 -2.0765 -0.4416 0.5747 1.0090 1.9684
|
|
2.7517 3.0507 3.0711 3.8605 4.0920 4.2016 4.2508 5.9687
|
|
|
|
k = 0.6667 0.0000 0.4286 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3060 -3.7156 -2.9973 -2.5564 0.0183 0.5218 1.4023 2.0791
|
|
2.2236 2.4674 3.0861 3.6014 4.2730 4.4198 4.7474 5.5848
|
|
|
|
k = 0.6667 0.0000 0.5714 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3060 -3.7156 -2.9973 -2.5564 0.0184 0.5217 1.4023 2.0790
|
|
2.2236 2.4675 3.0862 3.6014 4.2730 4.4198 4.7473 5.5848
|
|
|
|
k = 0.6667 0.0000 0.7143 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7373 -3.3443 -2.9831 -2.0765 -0.4415 0.5747 1.0090 1.9684
|
|
2.7517 3.0507 3.0711 3.8604 4.0920 4.2016 4.2507 5.9688
|
|
|
|
k = 0.6667 0.0000 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9995 -3.5636 -2.1369 -1.6220 -0.8459 -0.3008 1.3723 2.1959
|
|
2.6305 3.1659 3.5243 3.6876 3.9255 4.0204 4.9207 5.6970
|
|
|
|
k = 0.6667 0.3333 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
-4.6119 -3.2416 -3.2416 -2.2366 -0.2947 0.8543 0.8543 1.9700
|
|
2.7855 2.8410 2.8410 4.0239 4.1432 4.1433 4.3344 5.9164
|
|
|
|
k = 0.6667 0.3333 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5300 -3.1933 -3.1933 -2.4031 -0.3443 0.5324 0.5324 2.2093
|
|
2.3853 3.1358 3.1358 4.2715 4.2715 4.3998 4.6291 5.8275
|
|
|
|
k = 0.6667 0.3333 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2878 -3.0719 -3.0719 -2.8470 -0.2598 -0.0169 -0.0168 1.3738
|
|
3.3212 3.5702 3.5702 4.5835 4.5836 4.5898 5.3736 5.5796
|
|
|
|
k = 0.6667 0.3333 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8989 -3.3948 -2.9569 -2.9569 -0.3883 -0.3882 0.0832 0.6430
|
|
3.8274 3.8274 4.4022 4.7875 4.7876 4.8827 5.2360 5.2920
|
|
|
|
k = 0.6667 0.3333 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8989 -3.3948 -2.9569 -2.9569 -0.3883 -0.3882 0.0832 0.6430
|
|
3.8274 3.8274 4.4022 4.7875 4.7876 4.8827 5.2360 5.2920
|
|
|
|
k = 0.6667 0.3333 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2878 -3.0719 -3.0719 -2.8470 -0.2598 -0.0169 -0.0168 1.3738
|
|
3.3212 3.5702 3.5702 4.5835 4.5836 4.5898 5.3736 5.5796
|
|
|
|
k = 0.6667 0.3333 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5300 -3.1933 -3.1933 -2.4031 -0.3442 0.5324 0.5324 2.2093
|
|
2.3853 3.1358 3.1358 4.2715 4.2715 4.3998 4.6291 5.8275
|
|
|
|
k = 0.6667 0.6667 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
-4.6119 -3.2416 -3.2416 -2.2366 -0.2947 0.8543 0.8543 1.9699
|
|
2.7855 2.8410 2.8410 4.0239 4.1432 4.1432 4.3344 5.9165
|
|
|
|
k = 0.6667 0.6667 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5300 -3.1933 -3.1932 -2.4031 -0.3442 0.5324 0.5324 2.2093
|
|
2.3852 3.1358 3.1358 4.2715 4.2715 4.3999 4.6291 5.8275
|
|
|
|
k = 0.6667 0.6667 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2878 -3.0719 -3.0719 -2.8470 -0.2598 -0.0169 -0.0168 1.3738
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|
3.3212 3.5702 3.5702 4.5835 4.5835 4.5898 5.3736 5.5796
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|
|
|
k = 0.6667 0.6667 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8989 -3.3948 -2.9569 -2.9569 -0.3883 -0.3883 0.0832 0.6430
|
|
3.8274 3.8274 4.4021 4.7875 4.7876 4.8827 5.2360 5.2920
|
|
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|
k = 0.6667 0.6667 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8989 -3.3948 -2.9569 -2.9569 -0.3883 -0.3883 0.0832 0.6430
|
|
3.8274 3.8274 4.4021 4.7876 4.7876 4.8827 5.2360 5.2920
|
|
|
|
k = 0.6667 0.6667 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2878 -3.0719 -3.0719 -2.8469 -0.2598 -0.0169 -0.0168 1.3739
|
|
3.3212 3.5702 3.5702 4.5836 4.5836 4.5898 5.3736 5.5796
|
|
|
|
k = 0.6667 0.6667 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5300 -3.1933 -3.1932 -2.4031 -0.3443 0.5324 0.5324 2.2093
|
|
2.3852 3.1358 3.1358 4.2715 4.2715 4.3999 4.6291 5.8275
|
|
|
|
highest occupied level (ev): 6.4865
|
|
|
|
! total energy = -62.95346155 Ry
|
|
Harris-Foulkes estimate = -62.95346155 Ry
|
|
estimated scf accuracy < 4.9E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 19.83117520 Ry
|
|
hartree contribution = 4.30388369 Ry
|
|
xc contribution = -19.35667823 Ry
|
|
ewald contribution = -67.73184220 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Writing output data file silicon.save
|
|
|
|
init_run : 0.87s CPU 0.92s WALL ( 1 calls)
|
|
electrons : 31.42s CPU 34.26s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.82s CPU 0.86s WALL ( 1 calls)
|
|
potinit : 0.02s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 23.80s CPU 25.87s WALL ( 8 calls)
|
|
sum_band : 2.36s CPU 2.61s WALL ( 8 calls)
|
|
v_of_rho : 0.06s CPU 0.06s WALL ( 8 calls)
|
|
mix_rho : 0.00s CPU 0.01s WALL ( 8 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.18s CPU 0.20s WALL ( 1071 calls)
|
|
cegterg : 23.43s CPU 25.50s WALL ( 504 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 17.67s CPU 19.22s WALL ( 2115 calls)
|
|
g_psi : 0.04s CPU 0.05s WALL ( 1548 calls)
|
|
cdiaghg : 2.08s CPU 2.07s WALL ( 1989 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 17.62s CPU 19.16s WALL ( 2115 calls)
|
|
h_psi:calbec : 1.56s CPU 1.70s WALL ( 2115 calls)
|
|
vloc_psi : 14.82s CPU 16.10s WALL ( 2115 calls)
|
|
add_vuspsi : 1.24s CPU 1.36s WALL ( 2115 calls)
|
|
|
|
General routines
|
|
calbec : 1.55s CPU 1.69s WALL ( 2115 calls)
|
|
fft : 0.02s CPU 0.04s WALL ( 89 calls)
|
|
fftw : 16.26s CPU 17.80s WALL ( 61026 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 63 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 2.18s CPU 2.81s WALL ( 61115 calls)
|
|
|
|
Electric-field routines
|
|
c_phase_fiel : 5.20s CPU 5.71s WALL ( 21 calls)
|
|
|
|
PWSCF : 32.41s CPU 35.31s WALL
|
|
|
|
|
|
This run was terminated on: 15:40: 2 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|