mirror of https://gitlab.com/QEF/q-e.git
658 lines
29 KiB
Plaintext
658 lines
29 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 5:42
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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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Serial version
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Reading input from electric2.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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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 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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Direction : 3
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Intensity (Ry a.u.) : 0.0010000000
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Strings composed by: 7 k-points
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Number of iterative cycles: 3
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celldm(1)= 10.180000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for Si read from file:
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/home/giannozz/trunk/espresso/test-suite/..//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) = ( -0.1230000 -0.1230000 -0.1230000 )
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2 Si tau( 2) = ( 0.3770000 0.3770000 -0.1230000 )
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3 Si tau( 3) = ( 0.3770000 -0.1230000 0.3770000 )
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4 Si tau( 4) = ( -0.1230000 0.3770000 0.3770000 )
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5 Si tau( 5) = ( 0.1230000 0.1230000 0.1230000 )
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6 Si tau( 6) = ( 0.6230000 0.6230000 0.1230000 )
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7 Si tau( 7) = ( 0.6230000 0.1230000 0.6230000 )
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8 Si tau( 8) = ( 0.1230000 0.6230000 0.6230000 )
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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 > 36.59 MB
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The initial density is read from file :
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/home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat
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Starting wfc from file
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total cpu time spent up to now is 0.4 secs
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per-process dynamical memory: 32.3 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-05, avg # of iterations = 2.5
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Davidson diagonalization with overlap
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ethr = 1.00E-05, avg # of iterations = 1.0
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Davidson diagonalization with overlap
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ethr = 1.00E-05, 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 = 2.82E-07, avg # of iterations = 1.4
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Davidson diagonalization with overlap
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ethr = 2.82E-07, avg # of iterations = 1.0
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Davidson diagonalization with overlap
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ethr = 2.82E-07, avg # of iterations = 1.0
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Expectation value of exp(iGx): ( 0.32821957376444161 , 7.0031676268465987E-002) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 0.96333841379117879
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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total cpu time spent up to now is 33.4 secs
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total energy = -63.06610196 Ry
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Harris-Foulkes estimate = -62.94999378 Ry
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estimated scf accuracy < 0.00009390 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 = 2.93E-07, avg # of iterations = 1.4
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Davidson diagonalization with overlap
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ethr = 2.93E-07, avg # of iterations = 1.0
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Davidson diagonalization with overlap
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ethr = 2.93E-07, avg # of iterations = 1.0
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Expectation value of exp(iGx): ( 0.32845471823277089 , 6.8606123921032533E-002) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 0.94362764312007019
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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total cpu time spent up to now is 50.0 secs
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total energy = -63.06610015 Ry
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Harris-Foulkes estimate = -62.94998456 Ry
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estimated scf accuracy < 0.00001164 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 = 3.64E-08, avg # of iterations = 1.3
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Davidson diagonalization with overlap
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ethr = 3.64E-08, avg # of iterations = 1.0
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Davidson diagonalization with overlap
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ethr = 3.64E-08, avg # of iterations = 1.0
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Expectation value of exp(iGx): ( 0.32860574346040433 , 6.7786993721776642E-002) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 0.93225451777493029
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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total cpu time spent up to now is 66.5 secs
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total energy = -63.06610151 Ry
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Harris-Foulkes estimate = -62.94999576 Ry
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estimated scf accuracy < 0.00000085 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 = 2.67E-09, avg # of iterations = 1.3
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Davidson diagonalization with overlap
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ethr = 2.67E-09, avg # of iterations = 1.0
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Davidson diagonalization with overlap
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ethr = 2.67E-09, avg # of iterations = 1.0
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Expectation value of exp(iGx): ( 0.32861190221463549 , 6.7713828218629341E-002) 1.0000000000000000
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Electronic Dipole per cell (Ry a.u.) 0.93125880679857731
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Ionic Dipole per cell (Ry a.u.) 115.17355251966487
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total cpu time spent up to now is 83.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev):
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-5.5832 -1.4245 -1.4245 -1.4243 -1.2845 -1.2843 -1.2843 3.5437
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3.5449 3.5449 3.6149 3.6162 3.6162 6.2777 6.5951 6.5964
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k = 0.0000 0.0000 0.1429 ( 1599 PWs) bands (ev):
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-5.4921 -2.4258 -1.3947 -1.3947 -1.2526 -1.2526 -0.1758 3.2968
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3.2968 3.3719 3.3719 3.6252 3.6975 5.8820 6.1645 6.2328
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k = 0.0000 0.0000 0.2857 ( 1582 PWs) bands (ev):
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-5.2199 -3.3616 -1.3239 -1.3239 -1.1765 -1.1765 1.0748 2.8448
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2.8448 2.9264 2.9264 3.8680 3.9435 4.8824 5.4538 5.5536
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k = 0.0000 0.0000 0.4286 ( 1602 PWs) bands (ev):
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-4.7698 -4.1475 -1.2625 -1.2624 -1.1100 -1.1100 2.3642 2.5393
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2.5393 2.6259 2.6259 3.6525 4.2647 4.3463 4.8030 4.8937
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k = 0.0000 0.0000 0.5714 ( 1602 PWs) bands (ev):
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-4.7698 -4.1475 -1.2625 -1.2624 -1.1100 -1.1100 2.3642 2.5393
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2.5393 2.6259 2.6259 3.6525 4.2647 4.3463 4.8030 4.8937
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k = 0.0000 0.0000 0.7143 ( 1582 PWs) bands (ev):
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-5.2199 -3.3616 -1.3239 -1.3239 -1.1765 -1.1765 1.0748 2.8448
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2.8448 2.9264 2.9264 3.8680 3.9435 4.8824 5.4538 5.5536
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k = 0.0000 0.0000 0.8571 ( 1599 PWs) bands (ev):
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-5.4921 -2.4258 -1.3947 -1.3947 -1.2526 -1.2526 -0.1758 3.2968
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3.2968 3.3719 3.3719 3.6252 3.6975 5.8820 6.1645 6.2328
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k = 0.0000 0.3333 0.0000 ( 1594 PWs) bands (ev):
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-5.0895 -3.6410 -1.2993 -1.2992 -1.1501 -1.1500 1.5022 2.7155
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2.7155 2.7990 2.7991 3.9845 4.0619 4.4849 5.2279 5.3258
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k = 0.0000 0.3333 0.1429 ( 1586 PWs) bands (ev):
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-4.9993 -3.5719 -2.1653 -1.5716 -0.9134 -0.2529 1.4072 2.1669
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2.6305 3.1382 3.5667 3.6693 3.8453 3.9988 4.9375 5.7809
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k = 0.0000 0.3333 0.2857 ( 1602 PWs) bands (ev):
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-4.7348 -3.3591 -3.0025 -2.0374 -0.5114 0.6339 1.0673 1.9512
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2.7440 2.9925 3.0387 3.8153 4.0449 4.2476 4.2668 6.0567
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k = 0.0000 0.3333 0.4286 ( 1598 PWs) bands (ev):
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-4.3008 -3.7292 -3.0202 -2.5294 -0.0520 0.5884 1.4694 2.0732
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2.1485 2.4625 3.0725 3.6152 4.2218 4.4705 4.6887 5.6618
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k = 0.0000 0.3333 0.5714 ( 1598 PWs) bands (ev):
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-4.3156 -3.7069 -2.9804 -2.5899 0.0868 0.4529 1.3321 2.0839
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2.2948 2.4700 3.0961 3.5834 4.3277 4.3730 4.8110 5.5148
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k = 0.0000 0.3333 0.7143 ( 1602 PWs) bands (ev):
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-4.7438 -3.3351 -2.9698 -2.1230 -0.3733 0.5130 0.9474 1.9855
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2.7557 3.0583 3.1448 3.9106 4.1454 4.1597 4.2293 5.8910
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k = 0.0000 0.3333 0.8571 ( 1586 PWs) bands (ev):
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-5.0036 -3.5606 -2.1174 -1.6816 -0.7786 -0.3489 1.3317 2.2250
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2.6248 3.2009 3.4845 3.6960 3.9966 4.0583 4.8947 5.6310
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k = 0.0000 0.6667 0.0000 ( 1594 PWs) bands (ev):
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-5.0895 -3.6410 -1.2993 -1.2992 -1.1501 -1.1500 1.5022 2.7155
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2.7155 2.7990 2.7991 3.9845 4.0619 4.4849 5.2279 5.3258
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k = 0.0000 0.6667 0.1429 ( 1586 PWs) bands (ev):
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-5.0036 -3.5606 -2.1174 -1.6816 -0.7786 -0.3489 1.3317 2.2250
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2.6248 3.2009 3.4845 3.6960 3.9966 4.0583 4.8947 5.6310
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k = 0.0000 0.6667 0.2857 ( 1602 PWs) bands (ev):
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-4.7438 -3.3351 -2.9698 -2.1230 -0.3733 0.5130 0.9474 1.9855
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2.7557 3.0583 3.1448 3.9106 4.1454 4.1597 4.2293 5.8910
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k = 0.0000 0.6667 0.4286 ( 1598 PWs) bands (ev):
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-4.3156 -3.7069 -2.9804 -2.5899 0.0868 0.4529 1.3321 2.0839
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2.2948 2.4700 3.0961 3.5834 4.3277 4.3730 4.8110 5.5148
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k = 0.0000 0.6667 0.5714 ( 1598 PWs) bands (ev):
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-4.3008 -3.7292 -3.0202 -2.5294 -0.0520 0.5884 1.4694 2.0732
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2.1485 2.4625 3.0725 3.6152 4.2218 4.4705 4.6887 5.6618
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k = 0.0000 0.6667 0.7143 ( 1602 PWs) bands (ev):
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-4.7348 -3.3591 -3.0025 -2.0374 -0.5114 0.6339 1.0673 1.9512
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2.7440 2.9925 3.0387 3.8153 4.0449 4.2476 4.2668 6.0567
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k = 0.0000 0.6667 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9993 -3.5719 -2.1653 -1.5716 -0.9134 -0.2529 1.4072 2.1669
|
|
2.6305 3.1382 3.5667 3.6693 3.8453 3.9988 4.9375 5.7809
|
|
|
|
k = 0.3333 0.0000 0.0000 ( 1594 PWs) bands (ev):
|
|
|
|
-5.0895 -3.6410 -1.2993 -1.2992 -1.1501 -1.1500 1.5022 2.7155
|
|
2.7155 2.7990 2.7991 3.9845 4.0619 4.4849 5.2279 5.3258
|
|
|
|
k = 0.3333 0.0000 0.1429 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9993 -3.5719 -2.1653 -1.5716 -0.9134 -0.2529 1.4072 2.1669
|
|
2.6305 3.1382 3.5667 3.6693 3.8453 3.9988 4.9375 5.7809
|
|
|
|
k = 0.3333 0.0000 0.2857 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7348 -3.3591 -3.0025 -2.0374 -0.5114 0.6339 1.0673 1.9512
|
|
2.7440 2.9925 3.0387 3.8153 4.0449 4.2476 4.2668 6.0567
|
|
|
|
k = 0.3333 0.0000 0.4286 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3008 -3.7292 -3.0202 -2.5294 -0.0520 0.5884 1.4694 2.0732
|
|
2.1485 2.4625 3.0725 3.6152 4.2218 4.4705 4.6887 5.6618
|
|
|
|
k = 0.3333 0.0000 0.5714 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3156 -3.7069 -2.9804 -2.5899 0.0868 0.4529 1.3321 2.0839
|
|
2.2948 2.4700 3.0961 3.5834 4.3277 4.3730 4.8110 5.5148
|
|
|
|
k = 0.3333 0.0000 0.7143 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7438 -3.3351 -2.9698 -2.1230 -0.3733 0.5130 0.9474 1.9855
|
|
2.7557 3.0583 3.1448 3.9106 4.1454 4.1597 4.2293 5.8910
|
|
|
|
k = 0.3333 0.0000 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
-5.0036 -3.5606 -2.1174 -1.6816 -0.7786 -0.3489 1.3317 2.2250
|
|
2.6248 3.2009 3.4845 3.6960 3.9966 4.0583 4.8947 5.6310
|
|
|
|
k = 0.3333 0.3333 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
-4.6086 -3.2588 -3.2588 -2.2018 -0.3647 0.9165 0.9165 1.9568
|
|
2.7082 2.8312 2.8312 4.0393 4.0933 4.0933 4.3806 6.0009
|
|
|
|
k = 0.3333 0.3333 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5205 -3.2124 -3.2124 -2.4138 -0.3132 0.6021 0.6021 2.1007
|
|
2.3094 3.0594 3.0594 4.2861 4.2861 4.4533 4.6761 5.8906
|
|
|
|
k = 0.3333 0.3333 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2705 -3.0947 -3.0947 -2.8716 -0.2001 0.0450 0.0450 1.2651
|
|
3.2205 3.4647 3.4647 4.6456 4.6456 4.6529 5.4185 5.6264
|
|
|
|
k = 0.3333 0.3333 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8709 -3.4156 -2.9831 -2.9831 -0.3328 -0.3328 0.1381 0.5269
|
|
3.7371 3.7372 4.2883 4.8511 4.8511 4.9583 5.2746 5.3385
|
|
|
|
k = 0.3333 0.3333 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
-3.9129 -3.3509 -2.9818 -2.9817 -0.3406 -0.3406 -0.0488 0.6867
|
|
3.7975 3.7976 4.4500 4.7977 4.7977 4.9192 5.1656 5.3260
|
|
|
|
k = 0.3333 0.3333 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2956 -3.0923 -3.0923 -2.7820 -0.4136 0.0230 0.0230 1.4042
|
|
3.3693 3.6144 3.6144 4.5134 4.5134 4.6275 5.2581 5.6807
|
|
|
|
k = 0.3333 0.3333 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5322 -3.2108 -3.2108 -2.3304 -0.4978 0.5731 0.5731 2.2163
|
|
2.4226 3.1950 3.1950 4.1748 4.1748 4.4409 4.5530 5.9277
|
|
|
|
k = 0.3333 0.6667 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
-4.6194 -3.2300 -3.2300 -2.2786 -0.2265 0.7894 0.7894 1.9829
|
|
2.8473 2.8473 2.8583 4.0036 4.1981 4.1981 4.2902 5.8396
|
|
|
|
k = 0.3333 0.6667 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5378 -3.1966 -3.1645 -2.4397 -0.2846 0.4158 0.5355 2.2564
|
|
2.4021 3.0999 3.1816 4.3162 4.3176 4.3551 4.6359 5.7562
|
|
|
|
k = 0.3333 0.6667 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2968 -3.0894 -3.0217 -2.8722 -0.2142 -0.1565 0.0187 1.4103
|
|
3.3424 3.5698 3.6199 4.5441 4.5683 4.6217 5.3516 5.5683
|
|
|
|
k = 0.3333 0.6667 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
-3.9106 -3.4113 -2.9857 -2.8863 -0.5465 -0.3370 0.1201 0.6772
|
|
3.8724 3.8901 4.4187 4.6899 4.8270 4.8435 5.1307 5.3772
|
|
|
|
k = 0.3333 0.6667 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
-3.9106 -3.4113 -2.9857 -2.8863 -0.5465 -0.3370 0.1201 0.6772
|
|
3.8724 3.8901 4.4187 4.6899 4.8270 4.8435 5.1307 5.3772
|
|
|
|
k = 0.3333 0.6667 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2968 -3.0894 -3.0217 -2.8722 -0.2142 -0.1565 0.0187 1.4103
|
|
3.3424 3.5698 3.6199 4.5441 4.5683 4.6217 5.3516 5.5683
|
|
|
|
k = 0.3333 0.6667 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5378 -3.1966 -3.1645 -2.4397 -0.2846 0.4158 0.5355 2.2564
|
|
2.4021 3.0999 3.1816 4.3162 4.3176 4.3551 4.6359 5.7562
|
|
|
|
k = 0.6667 0.0000 0.0000 ( 1594 PWs) bands (ev):
|
|
|
|
-5.0895 -3.6410 -1.2993 -1.2992 -1.1501 -1.1500 1.5022 2.7155
|
|
2.7155 2.7990 2.7991 3.9845 4.0619 4.4849 5.2279 5.3258
|
|
|
|
k = 0.6667 0.0000 0.1429 ( 1586 PWs) bands (ev):
|
|
|
|
-5.0036 -3.5606 -2.1174 -1.6816 -0.7786 -0.3489 1.3317 2.2250
|
|
2.6248 3.2009 3.4845 3.6960 3.9966 4.0583 4.8947 5.6310
|
|
|
|
k = 0.6667 0.0000 0.2857 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7438 -3.3351 -2.9698 -2.1230 -0.3733 0.5130 0.9474 1.9855
|
|
2.7557 3.0583 3.1448 3.9106 4.1454 4.1597 4.2293 5.8910
|
|
|
|
k = 0.6667 0.0000 0.4286 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3156 -3.7069 -2.9804 -2.5899 0.0868 0.4529 1.3321 2.0839
|
|
2.2948 2.4700 3.0961 3.5834 4.3277 4.3730 4.8110 5.5148
|
|
|
|
k = 0.6667 0.0000 0.5714 ( 1598 PWs) bands (ev):
|
|
|
|
-4.3008 -3.7292 -3.0202 -2.5294 -0.0520 0.5884 1.4694 2.0732
|
|
2.1485 2.4625 3.0725 3.6152 4.2218 4.4705 4.6887 5.6618
|
|
|
|
k = 0.6667 0.0000 0.7143 ( 1602 PWs) bands (ev):
|
|
|
|
-4.7348 -3.3591 -3.0025 -2.0374 -0.5114 0.6339 1.0673 1.9512
|
|
2.7440 2.9925 3.0387 3.8153 4.0449 4.2476 4.2668 6.0567
|
|
|
|
k = 0.6667 0.0000 0.8571 ( 1586 PWs) bands (ev):
|
|
|
|
-4.9993 -3.5719 -2.1653 -1.5716 -0.9134 -0.2529 1.4072 2.1669
|
|
2.6305 3.1382 3.5667 3.6693 3.8453 3.9988 4.9375 5.7809
|
|
|
|
k = 0.6667 0.3333 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
-4.6194 -3.2300 -3.2300 -2.2786 -0.2265 0.7894 0.7894 1.9829
|
|
2.8473 2.8473 2.8583 4.0036 4.1981 4.1981 4.2902 5.8396
|
|
|
|
k = 0.6667 0.3333 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5378 -3.1966 -3.1645 -2.4397 -0.2846 0.4158 0.5355 2.2564
|
|
2.4021 3.0999 3.1816 4.3162 4.3176 4.3551 4.6359 5.7562
|
|
|
|
k = 0.6667 0.3333 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2968 -3.0894 -3.0217 -2.8722 -0.2142 -0.1565 0.0187 1.4103
|
|
3.3424 3.5698 3.6199 4.5441 4.5683 4.6217 5.3516 5.5683
|
|
|
|
k = 0.6667 0.3333 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
-3.9106 -3.4113 -2.9857 -2.8863 -0.5465 -0.3370 0.1201 0.6772
|
|
3.8724 3.8901 4.4187 4.6899 4.8270 4.8435 5.1307 5.3772
|
|
|
|
k = 0.6667 0.3333 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
-3.9106 -3.4113 -2.9857 -2.8863 -0.5465 -0.3370 0.1201 0.6772
|
|
3.8724 3.8901 4.4187 4.6899 4.8270 4.8435 5.1307 5.3772
|
|
|
|
k = 0.6667 0.3333 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2968 -3.0894 -3.0217 -2.8722 -0.2142 -0.1565 0.0187 1.4103
|
|
3.3424 3.5698 3.6199 4.5441 4.5683 4.6217 5.3516 5.5683
|
|
|
|
k = 0.6667 0.3333 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5378 -3.1966 -3.1645 -2.4397 -0.2846 0.4158 0.5355 2.2564
|
|
2.4021 3.0999 3.1816 4.3162 4.3176 4.3551 4.6359 5.7562
|
|
|
|
k = 0.6667 0.6667 0.0000 ( 1602 PWs) bands (ev):
|
|
|
|
-4.6086 -3.2588 -3.2588 -2.2018 -0.3647 0.9165 0.9165 1.9568
|
|
2.7082 2.8312 2.8312 4.0393 4.0933 4.0933 4.3806 6.0009
|
|
|
|
k = 0.6667 0.6667 0.1429 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5322 -3.2108 -3.2108 -2.3304 -0.4978 0.5731 0.5731 2.2163
|
|
2.4226 3.1950 3.1950 4.1748 4.1748 4.4409 4.5530 5.9277
|
|
|
|
k = 0.6667 0.6667 0.2857 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2956 -3.0923 -3.0923 -2.7820 -0.4136 0.0230 0.0230 1.4042
|
|
3.3693 3.6144 3.6144 4.5134 4.5134 4.6275 5.2581 5.6807
|
|
|
|
k = 0.6667 0.6667 0.4286 ( 1592 PWs) bands (ev):
|
|
|
|
-3.9129 -3.3509 -2.9818 -2.9817 -0.3406 -0.3406 -0.0488 0.6867
|
|
3.7975 3.7976 4.4500 4.7977 4.7977 4.9192 5.1656 5.3260
|
|
|
|
k = 0.6667 0.6667 0.5714 ( 1592 PWs) bands (ev):
|
|
|
|
-3.8709 -3.4156 -2.9831 -2.9831 -0.3328 -0.3328 0.1381 0.5269
|
|
3.7371 3.7372 4.2883 4.8511 4.8511 4.9583 5.2746 5.3385
|
|
|
|
k = 0.6667 0.6667 0.7143 ( 1598 PWs) bands (ev):
|
|
|
|
-4.2705 -3.0947 -3.0947 -2.8716 -0.2001 0.0450 0.0450 1.2651
|
|
3.2205 3.4647 3.4647 4.6456 4.6456 4.6529 5.4185 5.6264
|
|
|
|
k = 0.6667 0.6667 0.8571 ( 1596 PWs) bands (ev):
|
|
|
|
-4.5205 -3.2124 -3.2124 -2.4138 -0.3132 0.6021 0.6021 2.1007
|
|
2.3094 3.0594 3.0594 4.2861 4.2861 4.4533 4.6761 5.8906
|
|
|
|
highest occupied level (ev): 6.5964
|
|
|
|
! total energy = -63.06610313 Ry
|
|
Harris-Foulkes estimate = -62.94999831 Ry
|
|
estimated scf accuracy < 3.5E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 19.82915276 Ry
|
|
hartree contribution = 4.30390147 Ry
|
|
xc contribution = -19.35651566 Ry
|
|
ewald contribution = -67.72653689 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01260735 -0.01260562 -0.01251806
|
|
atom 2 type 1 force = -0.01260581 -0.01260761 -0.01251814
|
|
atom 3 type 1 force = -0.01260597 -0.01260572 -0.01251741
|
|
atom 4 type 1 force = -0.01260728 -0.01260747 -0.01251745
|
|
atom 5 type 1 force = 0.01260744 0.01260735 0.01251796
|
|
atom 6 type 1 force = 0.01260577 0.01260585 0.01251798
|
|
atom 7 type 1 force = 0.01260567 0.01260750 0.01251762
|
|
atom 8 type 1 force = 0.01260752 0.01260573 0.01251749
|
|
|
|
Total force = 0.061615 Total SCF correction = 0.000038
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 46.70
|
|
0.00032299 0.00006771 0.00006799 47.51 9.96 10.00
|
|
0.00006771 0.00032299 0.00006799 9.96 47.51 10.00
|
|
0.00006799 0.00006799 0.00030636 10.00 10.00 45.07
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.31s CPU 0.33s WALL ( 1 calls)
|
|
electrons : 80.69s CPU 82.77s WALL ( 1 calls)
|
|
forces : 0.68s CPU 0.68s WALL ( 1 calls)
|
|
stress : 1.36s CPU 1.36s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.19s CPU 0.21s WALL ( 1 calls)
|
|
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 62.10s CPU 62.25s WALL ( 15 calls)
|
|
sum_band : 2.95s CPU 2.97s WALL ( 5 calls)
|
|
v_of_rho : 0.13s CPU 0.13s WALL ( 5 calls)
|
|
mix_rho : 0.00s CPU 0.01s WALL ( 5 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.83s CPU 0.91s WALL ( 1386 calls)
|
|
cegterg : 60.17s CPU 60.25s WALL ( 945 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 50.50s CPU 50.57s WALL ( 2075 calls)
|
|
g_psi : 0.33s CPU 0.26s WALL ( 1130 calls)
|
|
cdiaghg : 0.72s CPU 0.81s WALL ( 1697 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 39.08s CPU 39.09s WALL ( 2075 calls)
|
|
h_psi:calbec : 4.39s CPU 4.33s WALL ( 2075 calls)
|
|
vloc_psi : 31.18s CPU 31.24s WALL ( 2075 calls)
|
|
add_vuspsi : 3.51s CPU 3.52s WALL ( 2075 calls)
|
|
|
|
General routines
|
|
calbec : 5.02s CPU 5.01s WALL ( 2390 calls)
|
|
fft : 0.05s CPU 0.05s WALL ( 64 calls)
|
|
fftw : 31.08s CPU 31.20s WALL ( 66452 calls)
|
|
|
|
|
|
Electric-field routines
|
|
h_epsi_set : 13.21s CPU 15.13s WALL ( 15 calls)
|
|
h_epsi_apply : 11.21s CPU 11.27s WALL ( 2075 calls)
|
|
c_phase_fiel : 2.31s CPU 2.31s WALL ( 4 calls)
|
|
|
|
PWSCF : 1m23.21s CPU 1m25.37s WALL
|
|
|
|
|
|
This run was terminated on: 10: 7: 7 12Jul2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|