mirror of https://gitlab.com/QEF/q-e.git
877 lines
38 KiB
Plaintext
877 lines
38 KiB
Plaintext
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Program PWSCF v.6.6 starts on 15Nov2020 at 11:42:57
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Serial version
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 717 717 241 14363 14363 2897
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bravais-lattice index = 1
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lattice parameter (alat) = 10.6000 a.u.
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unit-cell volume = 1191.0160 (a.u.)^3
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number of atoms/cell = 8
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number of atomic types = 2
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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 PZ NOGX NOGC
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( 1 1 0 0 0 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)= 10.600000 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 Al read from file:
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/home/giannozz/q-e-mio/pseudo/Al.pz-vbc.UPF
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MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for As read from file:
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/home/giannozz/q-e-mio/pseudo/As.pz-bhs.UPF
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MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Al 3.00 26.98000 Al( 1.00)
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As 5.00 74.90000 As( 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 Al tau( 1) = ( -0.1250000 -0.1250000 -0.1250000 )
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2 Al tau( 2) = ( 0.3750000 0.3750000 -0.1250000 )
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3 Al tau( 3) = ( 0.3750000 -0.1250000 0.3750000 )
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4 Al tau( 4) = ( -0.1250000 0.3750000 0.3750000 )
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5 As tau( 5) = ( 0.1250000 0.1250000 0.1250000 )
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6 As tau( 6) = ( 0.6250000 0.6250000 0.1250000 )
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7 As tau( 7) = ( 0.6250000 0.1250000 0.6250000 )
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8 As 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: 14363 G-vectors FFT dimensions: ( 32, 32, 32)
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Estimated max dynamical RAM per process > 39.58 MB
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Initial potential from superposition of free atoms
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starting charge 31.99097, renormalised to 32.00000
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Starting wfcs are random
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total cpu time spent up to now is 0.8 secs
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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 = 10.3
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.1
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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 = 8.05E-04, avg # of iterations = 1.8
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Davidson diagonalization with overlap
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ethr = 8.05E-04, avg # of iterations = 1.0
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Davidson diagonalization with overlap
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ethr = 8.05E-04, avg # of iterations = 1.0
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Expectation value of exp(iGx): (0.135836947718376,-1.733439734077045E-003)
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1.00000000000000
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Electronic Dipole per cell (Ry a.u.) -6.088891711876035E-002
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Ionic Dipole per cell (Ry a.u.) 134.915973850393
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Expectation value of exp(iGx): (0.135728662948775,-4.496921035861337E-004)
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1.00000000000000
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Electronic Dipole per cell (Ry a.u.) -1.580931642512316E-002
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Ionic Dipole per cell (Ry a.u.) 134.915973850393
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Expectation value of exp(iGx): (0.404268774250120,4.718111426002317E-002)
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1.00000000000000
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Electronic Dipole per cell (Ry a.u.) 0.554381520173773
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Ionic Dipole per cell (Ry a.u.) 134.915973850393
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Electronic Dipole on Cartesian axes
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1 -6.088891711876035E-002
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2 -1.580931642512316E-002
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3 0.554381520173773
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Ionic Dipole on Cartesian axes
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1 134.915973850393
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2 134.915973850393
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3 134.915973850393
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total cpu time spent up to now is 22.2 secs
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total energy = -68.15280309 Ry
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estimated scf accuracy < 0.27306384 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 = 8.53E-04, avg # of iterations = 1.9
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Davidson diagonalization with overlap
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ethr = 8.53E-04, avg # of iterations = 1.0
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Davidson diagonalization with overlap
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ethr = 8.53E-04, avg # of iterations = 1.0
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Expectation value of exp(iGx): (0.122602037383750,-6.116717498265509E-004)
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1.00000000000000
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Electronic Dipole per cell (Ry a.u.) -2.380609283253409E-002
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Ionic Dipole per cell (Ry a.u.) 134.915973850393
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Expectation value of exp(iGx): (0.122580240941943,-2.358841713915117E-004)
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1.00000000000000
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Electronic Dipole per cell (Ry a.u.) -9.182243024060229E-003
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Ionic Dipole per cell (Ry a.u.) 134.915973850393
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Expectation value of exp(iGx): (0.389829229915652,5.390166311638137E-002)
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1.00000000000000
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Electronic Dipole per cell (Ry a.u.) 0.655622309022957
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Ionic Dipole per cell (Ry a.u.) 134.915973850393
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Electronic Dipole on Cartesian axes
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1 -2.380609283253409E-002
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2 -9.182243024060229E-003
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3 0.655622309022957
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Ionic Dipole on Cartesian axes
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1 134.915973850393
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2 134.915973850393
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3 134.915973850393
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total cpu time spent up to now is 30.3 secs
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total energy = -68.17476490 Ry
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estimated scf accuracy < 0.02846027 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 = 8.89E-05, avg # of iterations = 1.4
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Davidson diagonalization with overlap
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ethr = 8.89E-05, avg # of iterations = 1.0
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Davidson diagonalization with overlap
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ethr = 8.89E-05, avg # of iterations = 1.0
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Expectation value of exp(iGx): (0.118730244285225,-3.565035312726837E-004)
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1.00000000000000
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Electronic Dipole per cell (Ry a.u.) -1.432755749469469E-002
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Ionic Dipole per cell (Ry a.u.) 134.915973850393
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Expectation value of exp(iGx): (0.118711004874412,-2.114920436423004E-004)
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1.00000000000000
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Electronic Dipole per cell (Ry a.u.) -8.501069827515572E-003
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Ionic Dipole per cell (Ry a.u.) 134.915973850393
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Expectation value of exp(iGx): (0.384274726148259,5.568318026303731E-002)
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1.00000000000000
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Electronic Dipole per cell (Ry a.u.) 0.686658546079471
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Ionic Dipole per cell (Ry a.u.) 134.915973850393
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Electronic Dipole on Cartesian axes
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1 -1.432755749469469E-002
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2 -8.501069827515572E-003
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3 0.686658546079471
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Ionic Dipole on Cartesian axes
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1 134.915973850393
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2 134.915973850393
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3 134.915973850393
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total cpu time spent up to now is 38.3 secs
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total energy = -68.17638517 Ry
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estimated scf accuracy < 0.00286305 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 = 8.95E-06, avg # of iterations = 3.9
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Davidson diagonalization with overlap
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ethr = 8.95E-06, avg # of iterations = 1.0
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Davidson diagonalization with overlap
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ethr = 8.95E-06, avg # of iterations = 1.0
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Expectation value of exp(iGx): (0.117434815573580,-5.007030951869858E-005)
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1.00000000000000
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Electronic Dipole per cell (Ry a.u.) -2.034484427922613E-003
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Ionic Dipole per cell (Ry a.u.) 134.915973850393
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Expectation value of exp(iGx): (0.117414952097690,-2.087511102361576E-005)
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1.00000000000000
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Electronic Dipole per cell (Ry a.u.) -8.483525596059899E-004
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Ionic Dipole per cell (Ry a.u.) 134.915973850393
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Expectation value of exp(iGx): (0.382068088791971,5.861218742082222E-002)
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1.00000000000000
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Electronic Dipole per cell (Ry a.u.) 0.726349296748766
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Ionic Dipole per cell (Ry a.u.) 134.915973850393
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Electronic Dipole on Cartesian axes
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1 -2.034484427922613E-003
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2 -8.483525596059899E-004
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3 0.726349296748766
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Ionic Dipole on Cartesian axes
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1 134.915973850393
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2 134.915973850393
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3 134.915973850393
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total cpu time spent up to now is 46.9 secs
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total energy = -68.17691303 Ry
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estimated scf accuracy < 0.00004232 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 = 1.32E-07, avg # of iterations = 5.7
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Davidson diagonalization with overlap
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ethr = 1.32E-07, avg # of iterations = 1.0
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Davidson diagonalization with overlap
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ethr = 1.32E-07, avg # of iterations = 1.0
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Expectation value of exp(iGx): (0.117268893820882,-1.567196472576009E-006)
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1.00000000000000
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Electronic Dipole per cell (Ry a.u.) -6.376929377251492E-005
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Ionic Dipole per cell (Ry a.u.) 134.915973850393
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Expectation value of exp(iGx): (0.117268577305348,-1.234365012444175E-006)
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1.00000000000000
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Electronic Dipole per cell (Ry a.u.) -5.022650250688561E-005
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Ionic Dipole per cell (Ry a.u.) 134.915973850393
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Expectation value of exp(iGx): (0.381684115625568,5.955891511013756E-002)
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1.00000000000000
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Electronic Dipole per cell (Ry a.u.) 0.738627402762952
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Ionic Dipole per cell (Ry a.u.) 134.915973850393
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Electronic Dipole on Cartesian axes
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1 -6.376929377251492E-005
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2 -5.022650250688561E-005
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3 0.738627402762952
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Ionic Dipole on Cartesian axes
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1 134.915973850393
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2 134.915973850393
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3 134.915973850393
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total cpu time spent up to now is 57.0 secs
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total energy = -68.17695625 Ry
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estimated scf accuracy < 0.00000243 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 = 7.60E-09, avg # of iterations = 3.5
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Davidson diagonalization with overlap
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ethr = 7.60E-09, avg # of iterations = 1.0
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.60E-09, avg # of iterations = 1.0
|
|
|
|
Expectation value of exp(iGx): (0.117242289804751,-1.175528350007640E-006)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -4.784315440549558E-005
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.117242976687716,3.010441993996538E-006)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 1.225220959641324E-004
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.381621092181553,5.963975759516454E-002)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 0.739734207748227
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
Electronic Dipole on Cartesian axes
|
|
1 -4.784315440549558E-005
|
|
2 1.225220959641324E-004
|
|
3 0.739734207748227
|
|
Ionic Dipole on Cartesian axes
|
|
1 134.915973850393
|
|
2 134.915973850393
|
|
3 134.915973850393
|
|
|
|
total cpu time spent up to now is 66.0 secs
|
|
|
|
total energy = -68.17695659 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 7 ecut= 20.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.58E-10, avg # of iterations = 3.8
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.58E-10, avg # of iterations = 1.0
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.58E-10, avg # of iterations = 1.0
|
|
|
|
Expectation value of exp(iGx): (0.117222925888629,8.729383174660042E-007)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 3.553382755529344E-005
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.117223118621749,8.342699654809724E-007)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 3.395973776632150E-005
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.381585071380582,5.965249332119768E-002)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 0.739958383802359
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
Electronic Dipole on Cartesian axes
|
|
1 3.553382755529344E-005
|
|
2 3.395973776632150E-005
|
|
3 0.739958383802359
|
|
Ionic Dipole on Cartesian axes
|
|
1 134.915973850393
|
|
2 134.915973850393
|
|
3 134.915973850393
|
|
|
|
total cpu time spent up to now is 75.0 secs
|
|
|
|
total energy = -68.17695660 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 8 ecut= 20.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.62E-11, avg # of iterations = 2.7
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.62E-11, avg # of iterations = 1.0
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.62E-11, avg # of iterations = 1.0
|
|
|
|
Expectation value of exp(iGx): (0.117223829072591,3.754064399234336E-007)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 1.528117697867116E-005
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.117223796310606,3.570901265263424E-008)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 1.453560292409624E-006
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.381584843458483,5.965416827979210E-002)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 0.739979264231640
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
Electronic Dipole on Cartesian axes
|
|
1 1.528117697867116E-005
|
|
2 1.453560292409624E-006
|
|
3 0.739979264231640
|
|
Ionic Dipole on Cartesian axes
|
|
1 134.915973850393
|
|
2 134.915973850393
|
|
3 134.915973850393
|
|
|
|
total cpu time spent up to now is 83.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1791 PWs) bands (ev):
|
|
|
|
-7.1210 -5.0877 -5.0877 -5.0877 -0.6499 -0.6498 -0.6498 2.6707
|
|
2.6728 2.6728 2.6729 2.6729 2.6733 4.8546 4.8583 4.8593
|
|
|
|
k = 0.0000 0.0000 0.1429 ( 1803 PWs) bands (ev):
|
|
|
|
-7.0521 -5.2533 -5.0816 -5.0816 -0.5946 -0.5946 -0.3983 2.4507
|
|
2.4507 2.5080 2.5080 2.7420 2.7446 4.2810 4.6693 4.6728
|
|
|
|
k = 0.0000 0.0000 0.2857 ( 1791 PWs) bands (ev):
|
|
|
|
-6.8497 -5.6479 -5.0671 -5.0671 -0.4488 -0.4488 0.2574 1.9972
|
|
1.9972 2.2062 2.2062 2.9540 2.9568 3.2333 4.2341 4.2373
|
|
|
|
k = 0.0000 0.0000 0.4286 ( 1811 PWs) bands (ev):
|
|
|
|
-6.5258 -6.1073 -5.0556 -5.0556 -0.3022 -0.3022 1.1447 1.6452
|
|
1.6452 2.0041 2.0041 2.1579 3.2942 3.2971 3.7378 3.7408
|
|
|
|
k = 0.0000 0.0000 0.5714 ( 1811 PWs) bands (ev):
|
|
|
|
-6.5258 -6.1073 -5.0556 -5.0556 -0.3022 -0.3022 1.1447 1.6452
|
|
1.6452 2.0041 2.0041 2.1579 3.2942 3.2971 3.7378 3.7408
|
|
|
|
k = 0.0000 0.0000 0.7143 ( 1791 PWs) bands (ev):
|
|
|
|
-6.8497 -5.6479 -5.0671 -5.0671 -0.4488 -0.4488 0.2574 1.9972
|
|
1.9972 2.2062 2.2062 2.9540 2.9568 3.2333 4.2341 4.2373
|
|
|
|
k = 0.0000 0.0000 0.8571 ( 1803 PWs) bands (ev):
|
|
|
|
-7.0521 -5.2533 -5.0816 -5.0816 -0.5946 -0.5946 -0.3983 2.4507
|
|
2.4507 2.5080 2.5080 2.7420 2.7446 4.2810 4.6693 4.6728
|
|
|
|
k = 0.0000 0.3333 0.0000 ( 1783 PWs) bands (ev):
|
|
|
|
-6.7543 -5.8005 -5.0623 -5.0623 -0.3930 -0.3929 0.5341 1.8541
|
|
1.8541 2.1210 2.1211 2.8716 3.0559 3.0565 4.0703 4.0710
|
|
|
|
k = 0.0000 0.3333 0.1429 ( 1807 PWs) bands (ev):
|
|
|
|
-6.6918 -5.7620 -5.1814 -5.0939 -0.3626 -0.2795 0.4538 1.4577
|
|
1.8485 2.3844 2.4641 2.6633 2.8063 3.0694 3.8426 4.3448
|
|
|
|
k = 0.0000 0.3333 0.2857 ( 1805 PWs) bands (ev):
|
|
|
|
-6.5086 -5.6540 -5.4835 -5.1869 -0.2840 0.0330 0.2513 1.2416
|
|
1.7645 1.9942 2.2718 2.9620 3.1470 3.2124 3.3358 4.5581
|
|
|
|
k = 0.0000 0.3333 0.4286 ( 1795 PWs) bands (ev):
|
|
|
|
-6.2209 -5.8602 -5.4986 -5.3307 -0.1641 0.0198 0.4976 1.0847
|
|
1.3548 1.7361 2.3189 2.7868 3.2992 3.4010 3.6711 4.2962
|
|
|
|
k = 0.0000 0.3333 0.5714 ( 1795 PWs) bands (ev):
|
|
|
|
-6.2209 -5.8602 -5.4986 -5.3307 -0.1641 0.0198 0.4976 1.0847
|
|
1.3548 1.7361 2.3189 2.7868 3.2992 3.4010 3.6711 4.2962
|
|
|
|
k = 0.0000 0.3333 0.7143 ( 1805 PWs) bands (ev):
|
|
|
|
-6.5086 -5.6540 -5.4835 -5.1869 -0.2840 0.0330 0.2513 1.2416
|
|
1.7645 1.9942 2.2718 2.9620 3.1470 3.2124 3.3358 4.5581
|
|
|
|
k = 0.0000 0.3333 0.8571 ( 1807 PWs) bands (ev):
|
|
|
|
-6.6918 -5.7620 -5.1814 -5.0939 -0.3626 -0.2795 0.4538 1.4577
|
|
1.8485 2.3844 2.4641 2.6633 2.8063 3.0694 3.8426 4.3448
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 1783 PWs) bands (ev):
|
|
|
|
-6.7543 -5.8005 -5.0623 -5.0623 -0.3930 -0.3929 0.5341 1.8541
|
|
1.8541 2.1210 2.1211 2.8716 3.0559 3.0565 4.0703 4.0710
|
|
|
|
k = 0.0000 0.6667 0.1429 ( 1807 PWs) bands (ev):
|
|
|
|
-6.6918 -5.7620 -5.1814 -5.0939 -0.3626 -0.2795 0.4538 1.4577
|
|
1.8485 2.3844 2.4641 2.6633 2.8063 3.0694 3.8426 4.3448
|
|
|
|
k = 0.0000 0.6667 0.2857 ( 1805 PWs) bands (ev):
|
|
|
|
-6.5086 -5.6540 -5.4835 -5.1869 -0.2840 0.0330 0.2513 1.2416
|
|
1.7645 1.9942 2.2718 2.9620 3.1470 3.2124 3.3358 4.5581
|
|
|
|
k = 0.0000 0.6667 0.4286 ( 1795 PWs) bands (ev):
|
|
|
|
-6.2209 -5.8602 -5.4986 -5.3307 -0.1641 0.0198 0.4976 1.0847
|
|
1.3548 1.7361 2.3189 2.7868 3.2992 3.4010 3.6711 4.2962
|
|
|
|
k = 0.0000 0.6667 0.5714 ( 1795 PWs) bands (ev):
|
|
|
|
-6.2209 -5.8602 -5.4986 -5.3307 -0.1641 0.0198 0.4976 1.0847
|
|
1.3548 1.7361 2.3189 2.7868 3.2992 3.4010 3.6711 4.2962
|
|
|
|
k = 0.0000 0.6667 0.7143 ( 1805 PWs) bands (ev):
|
|
|
|
-6.5086 -5.6540 -5.4835 -5.1869 -0.2840 0.0330 0.2513 1.2416
|
|
1.7645 1.9942 2.2718 2.9620 3.1470 3.2124 3.3358 4.5581
|
|
|
|
k = 0.0000 0.6667 0.8571 ( 1807 PWs) bands (ev):
|
|
|
|
-6.6918 -5.7620 -5.1814 -5.0939 -0.3626 -0.2795 0.4538 1.4577
|
|
1.8485 2.3844 2.4641 2.6633 2.8063 3.0694 3.8426 4.3448
|
|
|
|
k = 0.3333 0.0000 0.0000 ( 1783 PWs) bands (ev):
|
|
|
|
-6.7543 -5.8005 -5.0623 -5.0623 -0.3930 -0.3929 0.5341 1.8541
|
|
1.8541 2.1210 2.1211 2.8716 3.0559 3.0565 4.0703 4.0710
|
|
|
|
k = 0.3333 0.0000 0.1429 ( 1807 PWs) bands (ev):
|
|
|
|
-6.6918 -5.7620 -5.1814 -5.0939 -0.3626 -0.2795 0.4538 1.4577
|
|
1.8485 2.3844 2.4641 2.6633 2.8063 3.0694 3.8426 4.3448
|
|
|
|
k = 0.3333 0.0000 0.2857 ( 1805 PWs) bands (ev):
|
|
|
|
-6.5086 -5.6540 -5.4835 -5.1869 -0.2840 0.0330 0.2513 1.2416
|
|
1.7645 1.9942 2.2718 2.9620 3.1470 3.2124 3.3358 4.5581
|
|
|
|
k = 0.3333 0.0000 0.4286 ( 1795 PWs) bands (ev):
|
|
|
|
-6.2209 -5.8602 -5.4986 -5.3307 -0.1641 0.0198 0.4976 1.0847
|
|
1.3548 1.7361 2.3189 2.7868 3.2992 3.4010 3.6711 4.2962
|
|
|
|
k = 0.3333 0.0000 0.5714 ( 1795 PWs) bands (ev):
|
|
|
|
-6.2209 -5.8602 -5.4986 -5.3307 -0.1641 0.0198 0.4976 1.0847
|
|
1.3548 1.7361 2.3189 2.7868 3.2992 3.4010 3.6711 4.2962
|
|
|
|
k = 0.3333 0.0000 0.7143 ( 1805 PWs) bands (ev):
|
|
|
|
-6.5086 -5.6540 -5.4835 -5.1869 -0.2840 0.0330 0.2513 1.2416
|
|
1.7645 1.9942 2.2718 2.9620 3.1470 3.2124 3.3358 4.5581
|
|
|
|
k = 0.3333 0.0000 0.8571 ( 1807 PWs) bands (ev):
|
|
|
|
-6.6918 -5.7620 -5.1814 -5.0939 -0.3626 -0.2795 0.4538 1.4577
|
|
1.8485 2.3844 2.4641 2.6633 2.8063 3.0694 3.8426 4.3448
|
|
|
|
k = 0.3333 0.3333 0.0000 ( 1805 PWs) bands (ev):
|
|
|
|
-6.4234 -5.6057 -5.6057 -5.2305 -0.2481 0.1706 0.1706 1.2448
|
|
1.5325 2.0838 2.0838 3.1490 3.1944 3.1944 3.3189 4.5231
|
|
|
|
k = 0.3333 0.3333 0.1429 ( 1804 PWs) bands (ev):
|
|
|
|
-6.3705 -5.5912 -5.5912 -5.2934 -0.3805 -0.0361 -0.0361 1.1412
|
|
1.6155 2.2944 2.2944 3.2924 3.2924 3.3712 3.5665 4.4584
|
|
|
|
k = 0.3333 0.3333 0.2857 ( 1797 PWs) bands (ev):
|
|
|
|
-6.2185 -5.5583 -5.5583 -5.4698 -0.4977 -0.3939 -0.3939 0.4999
|
|
2.4203 2.6345 2.6345 3.5235 3.5235 3.5240 4.1317 4.2788
|
|
|
|
k = 0.3333 0.3333 0.4286 ( 1794 PWs) bands (ev):
|
|
|
|
-5.9889 -5.7210 -5.5309 -5.5309 -0.6250 -0.6250 -0.3908 -0.0431
|
|
2.8445 2.8445 3.3306 3.6884 3.6884 3.7544 4.0239 4.0591
|
|
|
|
k = 0.3333 0.3333 0.5714 ( 1794 PWs) bands (ev):
|
|
|
|
-5.9889 -5.7210 -5.5309 -5.5309 -0.6250 -0.6250 -0.3908 -0.0431
|
|
2.8445 2.8445 3.3306 3.6884 3.6884 3.7544 4.0239 4.0591
|
|
|
|
k = 0.3333 0.3333 0.7143 ( 1797 PWs) bands (ev):
|
|
|
|
-6.2185 -5.5583 -5.5583 -5.4698 -0.4977 -0.3939 -0.3939 0.4999
|
|
2.4203 2.6345 2.6345 3.5235 3.5235 3.5240 4.1317 4.2788
|
|
|
|
k = 0.3333 0.3333 0.8571 ( 1804 PWs) bands (ev):
|
|
|
|
-6.3705 -5.5912 -5.5912 -5.2934 -0.3805 -0.0361 -0.0361 1.1412
|
|
1.6155 2.2944 2.2944 3.2924 3.2924 3.3712 3.5665 4.4584
|
|
|
|
k = 0.3333 0.6667 0.0000 ( 1805 PWs) bands (ev):
|
|
|
|
-6.4230 -5.6064 -5.6064 -5.2297 -0.2510 0.1746 0.1746 1.2433
|
|
1.5281 2.0838 2.0838 3.1493 3.1908 3.1908 3.3219 4.5269
|
|
|
|
k = 0.3333 0.6667 0.1429 ( 1804 PWs) bands (ev):
|
|
|
|
-6.3701 -5.5919 -5.5919 -5.2926 -0.3833 -0.0325 -0.0324 1.1377
|
|
1.6138 2.2941 2.2941 3.2896 3.2896 3.3743 3.5657 4.4622
|
|
|
|
k = 0.3333 0.6667 0.2857 ( 1797 PWs) bands (ev):
|
|
|
|
-6.2180 -5.5590 -5.5590 -5.4691 -0.5003 -0.3906 -0.3906 0.4971
|
|
2.4184 2.6325 2.6325 3.5230 3.5230 3.5272 4.1300 4.2825
|
|
|
|
k = 0.3333 0.6667 0.4286 ( 1794 PWs) bands (ev):
|
|
|
|
-5.9884 -5.7203 -5.5317 -5.5317 -0.6218 -0.6218 -0.3933 -0.0457
|
|
2.8408 2.8408 3.3285 3.6900 3.6900 3.7576 4.0273 4.0570
|
|
|
|
k = 0.3333 0.6667 0.5714 ( 1794 PWs) bands (ev):
|
|
|
|
-5.9884 -5.7203 -5.5317 -5.5317 -0.6218 -0.6218 -0.3933 -0.0457
|
|
2.8408 2.8408 3.3285 3.6900 3.6900 3.7576 4.0273 4.0570
|
|
|
|
k = 0.3333 0.6667 0.7143 ( 1797 PWs) bands (ev):
|
|
|
|
-6.2180 -5.5590 -5.5590 -5.4691 -0.5003 -0.3906 -0.3906 0.4971
|
|
2.4184 2.6325 2.6325 3.5230 3.5230 3.5272 4.1300 4.2825
|
|
|
|
k = 0.3333 0.6667 0.8571 ( 1804 PWs) bands (ev):
|
|
|
|
-6.3701 -5.5919 -5.5919 -5.2926 -0.3833 -0.0325 -0.0324 1.1377
|
|
1.6138 2.2941 2.2941 3.2896 3.2896 3.3743 3.5657 4.4622
|
|
|
|
k = 0.6667 0.0000 0.0000 ( 1783 PWs) bands (ev):
|
|
|
|
-6.7543 -5.8005 -5.0623 -5.0623 -0.3930 -0.3929 0.5341 1.8541
|
|
1.8541 2.1210 2.1211 2.8716 3.0559 3.0565 4.0703 4.0710
|
|
|
|
k = 0.6667 0.0000 0.1429 ( 1807 PWs) bands (ev):
|
|
|
|
-6.6918 -5.7620 -5.1814 -5.0939 -0.3626 -0.2795 0.4538 1.4577
|
|
1.8485 2.3844 2.4641 2.6633 2.8063 3.0694 3.8426 4.3448
|
|
|
|
k = 0.6667 0.0000 0.2857 ( 1805 PWs) bands (ev):
|
|
|
|
-6.5086 -5.6540 -5.4835 -5.1869 -0.2840 0.0330 0.2513 1.2416
|
|
1.7645 1.9942 2.2718 2.9620 3.1470 3.2124 3.3358 4.5581
|
|
|
|
k = 0.6667 0.0000 0.4286 ( 1795 PWs) bands (ev):
|
|
|
|
-6.2209 -5.8602 -5.4986 -5.3307 -0.1641 0.0198 0.4976 1.0847
|
|
1.3548 1.7361 2.3189 2.7868 3.2992 3.4010 3.6711 4.2962
|
|
|
|
k = 0.6667 0.0000 0.5714 ( 1795 PWs) bands (ev):
|
|
|
|
-6.2209 -5.8602 -5.4986 -5.3307 -0.1641 0.0198 0.4976 1.0847
|
|
1.3548 1.7361 2.3189 2.7868 3.2992 3.4010 3.6711 4.2962
|
|
|
|
k = 0.6667 0.0000 0.7143 ( 1805 PWs) bands (ev):
|
|
|
|
-6.5086 -5.6540 -5.4835 -5.1869 -0.2840 0.0330 0.2513 1.2416
|
|
1.7645 1.9942 2.2718 2.9620 3.1470 3.2124 3.3358 4.5581
|
|
|
|
k = 0.6667 0.0000 0.8571 ( 1807 PWs) bands (ev):
|
|
|
|
-6.6918 -5.7620 -5.1814 -5.0939 -0.3626 -0.2795 0.4538 1.4577
|
|
1.8485 2.3844 2.4641 2.6633 2.8063 3.0694 3.8426 4.3448
|
|
|
|
k = 0.6667 0.3333 0.0000 ( 1805 PWs) bands (ev):
|
|
|
|
-6.4230 -5.6064 -5.6064 -5.2297 -0.2510 0.1746 0.1746 1.2433
|
|
1.5281 2.0838 2.0838 3.1493 3.1908 3.1908 3.3219 4.5269
|
|
|
|
k = 0.6667 0.3333 0.1429 ( 1804 PWs) bands (ev):
|
|
|
|
-6.3701 -5.5919 -5.5919 -5.2926 -0.3833 -0.0325 -0.0324 1.1377
|
|
1.6138 2.2941 2.2941 3.2896 3.2896 3.3743 3.5657 4.4622
|
|
|
|
k = 0.6667 0.3333 0.2857 ( 1797 PWs) bands (ev):
|
|
|
|
-6.2180 -5.5590 -5.5590 -5.4691 -0.5003 -0.3906 -0.3906 0.4971
|
|
2.4184 2.6325 2.6325 3.5230 3.5230 3.5272 4.1300 4.2825
|
|
|
|
k = 0.6667 0.3333 0.4286 ( 1794 PWs) bands (ev):
|
|
|
|
-5.9884 -5.7203 -5.5317 -5.5317 -0.6218 -0.6218 -0.3933 -0.0457
|
|
2.8408 2.8408 3.3285 3.6900 3.6900 3.7576 4.0273 4.0570
|
|
|
|
k = 0.6667 0.3333 0.5714 ( 1794 PWs) bands (ev):
|
|
|
|
-5.9884 -5.7203 -5.5317 -5.5317 -0.6218 -0.6218 -0.3933 -0.0457
|
|
2.8408 2.8408 3.3285 3.6900 3.6900 3.7576 4.0273 4.0570
|
|
|
|
k = 0.6667 0.3333 0.7143 ( 1797 PWs) bands (ev):
|
|
|
|
-6.2180 -5.5590 -5.5590 -5.4691 -0.5003 -0.3906 -0.3906 0.4971
|
|
2.4184 2.6325 2.6325 3.5230 3.5230 3.5272 4.1300 4.2825
|
|
|
|
k = 0.6667 0.3333 0.8571 ( 1804 PWs) bands (ev):
|
|
|
|
-6.3701 -5.5919 -5.5919 -5.2926 -0.3833 -0.0325 -0.0324 1.1377
|
|
1.6138 2.2941 2.2941 3.2896 3.2896 3.3743 3.5657 4.4622
|
|
|
|
k = 0.6667 0.6667 0.0000 ( 1805 PWs) bands (ev):
|
|
|
|
-6.4234 -5.6057 -5.6057 -5.2305 -0.2481 0.1706 0.1706 1.2448
|
|
1.5325 2.0838 2.0838 3.1490 3.1944 3.1944 3.3189 4.5231
|
|
|
|
k = 0.6667 0.6667 0.1429 ( 1804 PWs) bands (ev):
|
|
|
|
-6.3705 -5.5912 -5.5912 -5.2934 -0.3805 -0.0361 -0.0361 1.1412
|
|
1.6155 2.2944 2.2944 3.2924 3.2924 3.3712 3.5665 4.4584
|
|
|
|
k = 0.6667 0.6667 0.2857 ( 1797 PWs) bands (ev):
|
|
|
|
-6.2185 -5.5583 -5.5583 -5.4698 -0.4977 -0.3939 -0.3939 0.4999
|
|
2.4203 2.6345 2.6345 3.5235 3.5235 3.5240 4.1317 4.2788
|
|
|
|
k = 0.6667 0.6667 0.4286 ( 1794 PWs) bands (ev):
|
|
|
|
-5.9889 -5.7210 -5.5309 -5.5309 -0.6250 -0.6250 -0.3908 -0.0431
|
|
2.8445 2.8445 3.3306 3.6884 3.6884 3.7544 4.0239 4.0591
|
|
|
|
k = 0.6667 0.6667 0.5714 ( 1794 PWs) bands (ev):
|
|
|
|
-5.9889 -5.7210 -5.5309 -5.5309 -0.6250 -0.6250 -0.3908 -0.0431
|
|
2.8445 2.8445 3.3306 3.6884 3.6884 3.7544 4.0239 4.0591
|
|
|
|
k = 0.6667 0.6667 0.7143 ( 1797 PWs) bands (ev):
|
|
|
|
-6.2185 -5.5583 -5.5583 -5.4698 -0.4977 -0.3939 -0.3939 0.4999
|
|
2.4203 2.6345 2.6345 3.5235 3.5235 3.5240 4.1317 4.2788
|
|
|
|
k = 0.6667 0.6667 0.8571 ( 1804 PWs) bands (ev):
|
|
|
|
-6.3705 -5.5912 -5.5912 -5.2934 -0.3805 -0.0361 -0.0361 1.1412
|
|
1.6155 2.2944 2.2944 3.2924 3.2924 3.3712 3.5665 4.4584
|
|
|
|
highest occupied level (ev): 4.8593
|
|
|
|
! total energy = -68.17695658 Ry
|
|
estimated scf accuracy < 1.7E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = 12.74675045 Ry
|
|
hartree contribution = 6.33134215 Ry
|
|
xc contribution = -19.21622726 Ry
|
|
ewald contribution = -67.90316597 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000054 0.00000009 0.00305484
|
|
atom 2 type 1 force = -0.00000033 -0.00000014 0.00305486
|
|
atom 3 type 1 force = -0.00000064 0.00000017 0.00305436
|
|
atom 4 type 1 force = 0.00000068 -0.00000005 0.00305424
|
|
atom 5 type 2 force = -0.00000051 -0.00000003 -0.00305461
|
|
atom 6 type 2 force = 0.00000006 0.00000009 -0.00305425
|
|
atom 7 type 2 force = 0.00000048 -0.00000027 -0.00305476
|
|
atom 8 type 2 force = -0.00000026 0.00000014 -0.00305468
|
|
|
|
Total force = 0.008640 Total SCF correction = 0.000007
|
|
|
|
Writing output data file /home/giannozz/q-e-mio/tempdir/alas.save/
|
|
|
|
init_run : 0.75s CPU 0.78s WALL ( 1 calls)
|
|
electrons : 80.26s CPU 82.61s WALL ( 1 calls)
|
|
forces : 0.15s CPU 0.15s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.72s CPU 0.75s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 60.14s CPU 60.55s WALL ( 27 calls)
|
|
sum_band : 2.72s CPU 2.74s WALL ( 9 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls)
|
|
mix_rho : 0.02s CPU 0.02s WALL ( 9 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.77s CPU 0.78s WALL ( 2394 calls)
|
|
cegterg : 57.80s CPU 58.20s WALL ( 1701 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 1.21s CPU 1.22s WALL ( 4792 calls)
|
|
h_psi : 50.96s CPU 51.35s WALL ( 5170 calls)
|
|
g_psi : 0.37s CPU 0.38s WALL ( 3406 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 1.89s CPU 1.90s WALL ( 5170 calls)
|
|
vloc_psi : 34.67s CPU 34.93s WALL ( 5170 calls)
|
|
add_vuspsi : 1.74s CPU 1.76s WALL ( 5170 calls)
|
|
|
|
General routines
|
|
calbec : 1.97s CPU 1.99s WALL ( 5422 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 29 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
fftw : 32.12s CPU 32.37s WALL ( 142050 calls)
|
|
|
|
|
|
Electric-field routines
|
|
h_epsi_set : 13.24s CPU 15.10s WALL ( 27 calls)
|
|
h_epsi_apply : 12.34s CPU 12.43s WALL ( 5107 calls)
|
|
c_phase_fiel : 4.12s CPU 4.17s WALL ( 24 calls)
|
|
|
|
PWSCF : 1m21.18s CPU 1m23.61s WALL
|
|
|
|
|
|
This run was terminated on: 11:44:20 15Nov2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|