Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:43:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 34 10 2200 793 126 Max 68 35 11 2203 808 129 Sum 2419 1237 361 79231 28763 4573 bravais-lattice index = 14 lattice parameter (alat) = 9.3825 a.u. unit-cell volume = 584.0429 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.382529 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sc 11.00 44.95590 Sc( 1.00) B 3.00 10.81100 B( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 79231 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 28763 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 208, 42) NL pseudopotentials 0.20 Mb ( 104, 124) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2201) G-vector shells 0.00 Mb ( 521) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 208, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.16 Mb ( 124, 2, 42) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 33.99375, renormalised to 34.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 28.4 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 3.2 total cpu time spent up to now is 8.5 secs total energy = -220.61881157 Ry Harris-Foulkes estimate = -220.72340150 Ry estimated scf accuracy < 0.14724149 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 5.8 total cpu time spent up to now is 13.3 secs total energy = -220.52412341 Ry Harris-Foulkes estimate = -220.84633483 Ry estimated scf accuracy < 1.06140789 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 5.7 total cpu time spent up to now is 17.6 secs total energy = -220.69353881 Ry Harris-Foulkes estimate = -220.69740809 Ry estimated scf accuracy < 0.01278521 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-05, avg # of iterations = 5.2 total cpu time spent up to now is 20.8 secs total energy = -220.69472200 Ry Harris-Foulkes estimate = -220.69502642 Ry estimated scf accuracy < 0.00093878 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.76E-06, avg # of iterations = 7.5 total cpu time spent up to now is 25.9 secs total energy = -220.69590132 Ry Harris-Foulkes estimate = -220.69606175 Ry estimated scf accuracy < 0.00128371 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.76E-06, avg # of iterations = 1.6 total cpu time spent up to now is 28.2 secs total energy = -220.69573896 Ry Harris-Foulkes estimate = -220.69591655 Ry estimated scf accuracy < 0.00074086 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 3.7 total cpu time spent up to now is 31.0 secs total energy = -220.69581386 Ry Harris-Foulkes estimate = -220.69581743 Ry estimated scf accuracy < 0.00004351 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 6.1 total cpu time spent up to now is 35.2 secs total energy = -220.69584019 Ry Harris-Foulkes estimate = -220.69584052 Ry estimated scf accuracy < 0.00000088 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 5.7 total cpu time spent up to now is 39.2 secs total energy = -220.69584100 Ry Harris-Foulkes estimate = -220.69584095 Ry estimated scf accuracy < 0.00000034 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-10, avg # of iterations = 2.9 total cpu time spent up to now is 41.9 secs total energy = -220.69584091 Ry Harris-Foulkes estimate = -220.69584103 Ry estimated scf accuracy < 0.00000073 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-10, avg # of iterations = 1.0 total cpu time spent up to now is 44.2 secs total energy = -220.69584086 Ry Harris-Foulkes estimate = -220.69584093 Ry estimated scf accuracy < 0.00000036 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-10, avg # of iterations = 1.6 total cpu time spent up to now is 46.5 secs total energy = -220.69584085 Ry Harris-Foulkes estimate = -220.69584088 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-10, avg # of iterations = 4.6 total cpu time spent up to now is 49.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3647 PWs) bands (ev): -41.3801 -41.3801 -41.2897 -41.2897 -20.3902 -20.3902 -20.1975 -20.1975 -19.8878 -19.8878 -19.8878 -19.8878 -19.6856 -19.6856 -19.6856 -19.6856 -1.9382 -1.9382 4.1765 4.1765 4.9933 4.9933 4.9959 4.9959 4.9959 4.9959 5.4064 5.4064 5.4198 5.4198 5.4198 5.4198 6.0081 6.0081 6.0081 6.0081 10.2898 10.2898 10.2898 10.2898 10.2930 10.2930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3608 PWs) bands (ev): -41.3757 -41.3757 -41.2941 -41.2941 -20.3849 -20.3849 -20.2151 -20.2151 -19.8945 -19.8945 -19.8678 -19.8678 -19.6951 -19.6951 -19.6789 -19.6789 -1.7308 -1.7308 2.9981 2.9981 4.4975 4.4975 4.4997 4.4997 4.8238 4.8238 5.7015 5.7015 5.7088 5.7088 6.5537 6.5537 6.5566 6.5566 6.7285 6.7285 10.1893 10.1893 10.2343 10.2343 10.2347 10.2347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3615 PWs) bands (ev): -41.3648 -41.3648 -41.3050 -41.3050 -20.3710 -20.3710 -20.2511 -20.2511 -19.9069 -19.9069 -19.8238 -19.8238 -19.7215 -19.7215 -19.6669 -19.6669 -1.1627 -1.1627 1.5597 1.5597 4.0512 4.0512 4.0528 4.0528 4.6338 4.6338 5.9844 5.9844 5.9943 5.9943 7.5179 7.5179 7.5232 7.5232 8.4137 8.4137 9.8030 9.8030 10.1165 10.1165 10.1169 10.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3600 PWs) bands (ev): -41.3575 -41.3575 -41.3123 -41.3123 -20.3608 -20.3608 -20.2714 -20.2714 -19.9127 -19.9127 -19.7901 -19.7901 -19.7474 -19.7474 -19.6613 -19.6613 -0.6461 -0.6461 0.7428 0.7428 3.8965 3.8965 3.8980 3.8980 4.5881 4.5881 6.1297 6.1297 6.1418 6.1418 8.0335 8.0335 8.0390 8.0390 8.6644 8.6644 9.9600 9.9600 9.9618 9.9618 10.7951 10.7993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3608 PWs) bands (ev): -41.3757 -41.3757 -41.2941 -41.2941 -20.3849 -20.3849 -20.2151 -20.2151 -19.8945 -19.8945 -19.8678 -19.8678 -19.6951 -19.6951 -19.6789 -19.6789 -1.7308 -1.7308 2.9981 2.9981 4.4975 4.4975 4.4997 4.4997 4.8238 4.8238 5.7015 5.7015 5.7088 5.7088 6.5537 6.5537 6.5566 6.5566 6.7285 6.7285 10.1893 10.1893 10.2343 10.2343 10.2347 10.2347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3603 PWs) bands (ev): -41.3741 -41.3741 -41.2957 -41.2957 -20.3829 -20.3829 -20.2211 -20.2211 -19.8847 -19.8847 -19.8746 -19.8746 -19.6894 -19.6894 -19.6842 -19.6842 -1.6629 -1.6629 2.8552 2.8552 4.2507 4.2507 4.2536 4.2536 5.0260 5.0260 5.4782 5.4782 6.2818 6.2818 6.5279 6.5279 6.5312 6.5312 7.0228 7.0228 10.2268 10.2268 10.2268 10.2268 10.3848 10.3848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3583 PWs) bands (ev): -41.3648 -41.3648 -41.3050 -41.3050 -20.3711 -20.3711 -20.2512 -20.2512 -19.8970 -19.8970 -19.8399 -19.8399 -19.7097 -19.7097 -19.6719 -19.6719 -1.2143 -1.2143 1.8343 1.8343 3.5542 3.5542 3.9300 3.9300 5.2117 5.2117 5.7456 5.7456 6.4293 6.4293 7.0043 7.0043 7.5297 7.5297 8.2002 8.2002 9.9087 9.9087 10.1373 10.1373 10.4798 10.4798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5009 0.5009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3592 PWs) bands (ev): -41.3545 -41.3545 -41.3153 -41.3153 -20.3569 -20.3569 -20.2785 -20.2785 -19.9086 -19.9086 -19.7952 -19.7952 -19.7435 -19.7435 -19.6614 -19.6614 -0.5871 -0.5871 0.8666 0.8666 3.0922 3.0922 3.7883 3.7883 5.3455 5.3455 6.1858 6.1858 6.5007 6.5007 7.4826 7.4826 8.1034 8.1034 8.9522 8.9522 9.6643 9.6643 9.8804 9.8804 10.3304 10.3304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3599 PWs) bands (ev): -41.3575 -41.3575 -41.3123 -41.3123 -20.3613 -20.3613 -20.2708 -20.2708 -19.9087 -19.9087 -19.8018 -19.8018 -19.7387 -19.7387 -19.6622 -19.6622 -0.7834 -0.7834 1.1525 1.1525 3.0376 3.0376 3.8955 3.8955 5.4770 5.4770 6.2382 6.2382 6.2457 6.2457 7.6619 7.6619 7.7235 7.7235 8.8769 8.8769 9.3306 9.3306 9.8960 9.8960 10.1181 10.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3603 PWs) bands (ev): -41.3688 -41.3688 -41.3010 -41.3010 -20.3764 -20.3764 -20.2388 -20.2388 -19.9001 -19.9001 -19.8438 -19.8438 -19.7087 -19.7087 -19.6718 -19.6718 -1.4022 -1.4022 2.2114 2.2114 3.4970 3.4970 4.2318 4.2318 5.3803 5.3803 5.8055 5.8055 6.2321 6.2321 6.6122 6.6122 7.0758 7.0758 7.9965 7.9965 9.8772 9.8772 10.2079 10.2079 10.2756 10.2756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3615 PWs) bands (ev): -41.3648 -41.3648 -41.3050 -41.3050 -20.3710 -20.3710 -20.2511 -20.2511 -19.9069 -19.9069 -19.8238 -19.8238 -19.7215 -19.7215 -19.6669 -19.6669 -1.1627 -1.1627 1.5597 1.5597 4.0512 4.0512 4.0528 4.0528 4.6338 4.6338 5.9844 5.9844 5.9943 5.9943 7.5179 7.5179 7.5232 7.5232 8.4137 8.4137 9.8030 9.8030 10.1165 10.1165 10.1169 10.1169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3583 PWs) bands (ev): -41.3648 -41.3648 -41.3050 -41.3050 -20.3711 -20.3711 -20.2512 -20.2512 -19.8970 -19.8970 -19.8399 -19.8399 -19.7097 -19.7097 -19.6719 -19.6719 -1.2143 -1.2143 1.8343 1.8343 3.5542 3.5542 3.9300 3.9300 5.2117 5.2117 5.7456 5.7456 6.4293 6.4293 7.0043 7.0043 7.5297 7.5297 8.2002 8.2002 9.9087 9.9087 10.1373 10.1373 10.4798 10.4798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5010 0.5010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3567 PWs) bands (ev): -41.3575 -41.3575 -41.3123 -41.3123 -20.3607 -20.3607 -20.2721 -20.2721 -19.8748 -19.8748 -19.8581 -19.8581 -19.6933 -19.6933 -19.6840 -19.6840 -0.9083 -0.9083 1.3826 1.3826 3.7197 3.7197 3.7219 3.7219 4.5922 4.5922 5.4404 5.4404 7.0819 7.0819 8.0093 8.0093 8.0119 8.0119 8.0941 8.0941 9.8089 9.8089 10.0330 10.0330 10.0436 10.0436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3590 PWs) bands (ev): -41.3462 -41.3462 -41.3236 -41.3236 -20.3443 -20.3443 -20.2981 -20.2981 -19.8919 -19.8919 -19.8240 -19.8240 -19.7188 -19.7188 -19.6687 -19.6687 -0.3367 -0.3367 0.7154 0.7154 3.0030 3.0030 3.6183 3.6183 4.9804 4.9804 5.8117 5.8117 7.3814 7.3814 7.8570 7.8570 8.3473 8.3474 9.0707 9.0707 9.3655 9.3655 9.7004 9.7004 10.1853 10.1854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3578 PWs) bands (ev): -41.3462 -41.3462 -41.3236 -41.3236 -20.3457 -20.3457 -20.2961 -20.2961 -19.9059 -19.9059 -19.7859 -19.7859 -19.7521 -19.7521 -19.6599 -19.6599 -0.2369 -0.2369 0.6698 0.6698 2.5428 2.5428 3.6854 3.6854 5.3190 5.3190 6.9506 6.9506 7.1053 7.1053 7.2317 7.2317 7.9658 7.9658 8.9327 8.9327 9.3233 9.3233 9.6915 9.6915 9.7453 9.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3599 PWs) bands (ev): -41.3575 -41.3575 -41.3123 -41.3123 -20.3613 -20.3613 -20.2708 -20.2708 -19.9087 -19.9087 -19.8018 -19.8018 -19.7387 -19.7387 -19.6622 -19.6622 -0.7834 -0.7834 1.1524 1.1524 3.0376 3.0376 3.8955 3.8955 5.4770 5.4770 6.2382 6.2382 6.2457 6.2457 7.6619 7.6619 7.7235 7.7235 8.8769 8.8769 9.3305 9.3306 9.8960 9.8960 10.1181 10.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3600 PWs) bands (ev): -41.3575 -41.3575 -41.3123 -41.3123 -20.3608 -20.3608 -20.2714 -20.2714 -19.9126 -19.9126 -19.7901 -19.7901 -19.7474 -19.7474 -19.6613 -19.6613 -0.6461 -0.6461 0.7428 0.7428 3.8965 3.8965 3.8980 3.8980 4.5881 4.5881 6.1297 6.1297 6.1418 6.1418 8.0335 8.0335 8.0390 8.0390 8.6644 8.6644 9.9600 9.9600 9.9617 9.9617 10.7948 10.7951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3592 PWs) bands (ev): -41.3545 -41.3545 -41.3153 -41.3153 -20.3569 -20.3569 -20.2785 -20.2785 -19.9086 -19.9086 -19.7952 -19.7952 -19.7435 -19.7435 -19.6614 -19.6614 -0.5871 -0.5871 0.8666 0.8666 3.0922 3.0922 3.7883 3.7883 5.3455 5.3455 6.1858 6.1858 6.5008 6.5008 7.4826 7.4826 8.1034 8.1034 8.9522 8.9522 9.6643 9.6644 9.8804 9.8804 10.3303 10.3305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3590 PWs) bands (ev): -41.3462 -41.3462 -41.3236 -41.3236 -20.3443 -20.3443 -20.2981 -20.2981 -19.8919 -19.8919 -19.8240 -19.8240 -19.7188 -19.7188 -19.6687 -19.6687 -0.3367 -0.3367 0.7154 0.7154 3.0030 3.0030 3.6183 3.6183 4.9804 4.9804 5.8117 5.8117 7.3814 7.3814 7.8570 7.8570 8.3473 8.3473 9.0707 9.0707 9.3655 9.3655 9.7004 9.7004 10.1853 10.1854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3572 PWs) bands (ev): -41.3349 -41.3349 -41.3349 -41.3349 -20.3229 -20.3229 -20.3229 -20.3229 -19.8613 -19.8613 -19.8613 -19.8613 -19.6890 -19.6890 -19.6890 -19.6890 0.1465 0.1465 0.1465 0.1465 3.5482 3.5482 3.5482 3.5482 4.7976 4.7976 4.7976 4.7976 8.3287 8.3287 8.3287 8.3287 9.0348 9.0348 9.0348 9.0348 9.4149 9.4149 9.4149 9.4151 9.5033 9.5034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3583 PWs) bands (ev): -41.3648 -41.3648 -41.3050 -41.3050 -20.3711 -20.3711 -20.2512 -20.2512 -19.8970 -19.8970 -19.8399 -19.8399 -19.7097 -19.7097 -19.6719 -19.6719 -1.2143 -1.2143 1.8343 1.8343 3.5542 3.5542 3.9300 3.9300 5.2118 5.2118 5.7456 5.7456 6.4293 6.4293 7.0043 7.0043 7.5297 7.5297 8.2002 8.2002 9.9087 9.9087 10.1373 10.1373 10.4798 10.4798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5009 0.5009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3603 PWs) bands (ev): -41.3688 -41.3688 -41.3010 -41.3010 -20.3764 -20.3764 -20.2388 -20.2388 -19.9001 -19.9001 -19.8438 -19.8438 -19.7087 -19.7087 -19.6718 -19.6718 -1.4022 -1.4022 2.2114 2.2114 3.4970 3.4970 4.2318 4.2318 5.3803 5.3803 5.8055 5.8055 6.2321 6.2321 6.6122 6.6122 7.0758 7.0758 7.9965 7.9965 9.8772 9.8772 10.2079 10.2079 10.2756 10.2756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3589 PWs) bands (ev): -41.3545 -41.3545 -41.3153 -41.3153 -20.3571 -20.3571 -20.2786 -20.2786 -19.9014 -19.9014 -19.8141 -19.8141 -19.7282 -19.7282 -19.6649 -19.6649 -0.7044 -0.7044 1.1741 1.1741 2.9471 2.9471 3.6035 3.6035 5.7370 5.7370 6.0301 6.0301 6.4554 6.4554 7.7067 7.7067 7.7855 7.7855 8.9450 8.9450 9.3978 9.3978 9.6756 9.6756 10.3219 10.3219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3586 PWs) bands (ev): -41.3462 -41.3462 -41.3236 -41.3236 -20.3456 -20.3456 -20.2962 -20.2962 -19.9058 -19.9058 -19.7862 -19.7862 -19.7520 -19.7520 -19.6599 -19.6599 -0.2311 -0.2311 0.6482 0.6482 2.6887 2.6887 3.4153 3.4153 6.0779 6.0779 6.1359 6.1359 6.9884 6.9884 7.2616 7.2616 8.0686 8.0686 9.2013 9.2013 9.3083 9.3084 9.7622 9.7622 10.1219 10.1219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3592 PWs) bands (ev): -41.3545 -41.3545 -41.3153 -41.3153 -20.3569 -20.3569 -20.2785 -20.2785 -19.9086 -19.9086 -19.7952 -19.7952 -19.7435 -19.7435 -19.6614 -19.6614 -0.5871 -0.5871 0.8666 0.8666 3.0922 3.0922 3.7883 3.7883 5.3455 5.3455 6.1858 6.1858 6.5007 6.5007 7.4826 7.4826 8.1034 8.1034 8.9522 8.9522 9.6643 9.6643 9.8804 9.8804 10.3303 10.3304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3599 PWs) bands (ev): -41.3575 -41.3575 -41.3123 -41.3123 -20.3613 -20.3613 -20.2708 -20.2708 -19.9087 -19.9087 -19.8018 -19.8018 -19.7387 -19.7387 -19.6622 -19.6622 -0.7834 -0.7834 1.1524 1.1524 3.0376 3.0376 3.8955 3.8955 5.4770 5.4770 6.2382 6.2382 6.2457 6.2457 7.6619 7.6619 7.7235 7.7235 8.8769 8.8769 9.3306 9.3306 9.8960 9.8960 10.1182 10.1182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3589 PWs) bands (ev): -41.3545 -41.3545 -41.3153 -41.3153 -20.3571 -20.3571 -20.2786 -20.2786 -19.9014 -19.9014 -19.8141 -19.8141 -19.7282 -19.7282 -19.6649 -19.6649 -0.7044 -0.7044 1.1741 1.1741 2.9471 2.9471 3.6035 3.6035 5.7370 5.7370 6.0301 6.0301 6.4554 6.4554 7.7067 7.7067 7.7855 7.7855 8.9450 8.9450 9.3978 9.3978 9.6756 9.6756 10.3219 10.3219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3590 PWs) bands (ev): -41.3462 -41.3462 -41.3236 -41.3236 -20.3443 -20.3443 -20.2981 -20.2981 -19.8919 -19.8919 -19.8240 -19.8240 -19.7188 -19.7188 -19.6687 -19.6687 -0.3367 -0.3367 0.7154 0.7154 3.0030 3.0030 3.6183 3.6183 4.9804 4.9804 5.8117 5.8117 7.3814 7.3814 7.8570 7.8570 8.3474 8.3474 9.0707 9.0707 9.3655 9.3655 9.7004 9.7004 10.1853 10.1853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3594 PWs) bands (ev): -41.3349 -41.3349 -41.3349 -41.3349 -20.3333 -20.3333 -20.3119 -20.3119 -19.8979 -19.8979 -19.8065 -19.8065 -19.7335 -19.7335 -19.6635 -19.6635 0.2038 0.2038 0.2072 0.2072 3.0246 3.0246 3.0317 3.0317 5.8314 5.8314 5.8334 5.8334 7.4000 7.4000 7.4006 7.4006 8.7879 8.7879 8.7964 8.7964 9.4306 9.4306 9.4408 9.4408 10.4979 10.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3586 PWs) bands (ev): -41.3462 -41.3462 -41.3236 -41.3236 -20.3456 -20.3456 -20.2962 -20.2962 -19.9058 -19.9058 -19.7862 -19.7862 -19.7520 -19.7520 -19.6599 -19.6599 -0.2311 -0.2311 0.6482 0.6482 2.6887 2.6887 3.4153 3.4153 6.0779 6.0779 6.1359 6.1359 6.9884 6.9884 7.2616 7.2616 8.0686 8.0686 9.2013 9.2013 9.3083 9.3083 9.7622 9.7622 10.1219 10.1221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3578 PWs) bands (ev): -41.3462 -41.3462 -41.3236 -41.3236 -20.3457 -20.3457 -20.2961 -20.2961 -19.9059 -19.9059 -19.7859 -19.7859 -19.7521 -19.7521 -19.6599 -19.6599 -0.2369 -0.2369 0.6698 0.6698 2.5428 2.5428 3.6854 3.6854 5.3190 5.3190 6.9506 6.9506 7.1053 7.1053 7.2317 7.2317 7.9658 7.9658 8.9327 8.9327 9.3233 9.3233 9.6915 9.6915 9.7453 9.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3586 PWs) bands (ev): -41.3462 -41.3462 -41.3236 -41.3236 -20.3456 -20.3456 -20.2962 -20.2962 -19.9058 -19.9058 -19.7862 -19.7862 -19.7520 -19.7520 -19.6599 -19.6599 -0.2311 -0.2311 0.6482 0.6482 2.6887 2.6887 3.4153 3.4153 6.0779 6.0779 6.1359 6.1359 6.9884 6.9884 7.2616 7.2616 8.0686 8.0686 9.2013 9.2013 9.3083 9.3084 9.7622 9.7622 10.1219 10.1219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2003 ev ! total energy = -220.69584088 Ry Harris-Foulkes estimate = -220.69584088 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -72.83517892 Ry hartree contribution = 46.17400429 Ry xc contribution = -45.42704385 Ry ewald contribution = -148.60746645 Ry smearing contrib. (-TS) = -0.00015595 Ry convergence has been achieved in 13 iterations Writing output data file ScB2.save init_run : 1.48s CPU 1.57s WALL ( 1 calls) electrons : 45.97s CPU 46.82s WALL ( 1 calls) Called by init_run: wfcinit : 1.30s CPU 1.33s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 38.99s CPU 39.68s WALL ( 14 calls) sum_band : 6.25s CPU 6.37s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 0.61s CPU 0.63s WALL ( 14 calls) mix_rho : 0.04s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 928 calls) cegterg : 37.77s CPU 38.25s WALL ( 448 calls) Called by sum_band: sum_band:bec : 1.05s CPU 1.07s WALL ( 448 calls) addusdens : 0.45s CPU 0.45s WALL ( 14 calls) Called by *egterg: h_psi : 25.42s CPU 25.74s WALL ( 2293 calls) s_psi : 0.89s CPU 0.96s WALL ( 2293 calls) g_psi : 0.05s CPU 0.04s WALL ( 1813 calls) cdiaghg : 9.80s CPU 9.94s WALL ( 2229 calls) cegterg:over : 0.92s CPU 0.86s WALL ( 1813 calls) cegterg:upda : 0.73s CPU 0.76s WALL ( 1813 calls) cegterg:last : 0.30s CPU 0.31s WALL ( 491 calls) cdiaghg:chol : 0.63s CPU 0.57s WALL ( 2229 calls) cdiaghg:inve : 0.28s CPU 0.29s WALL ( 2229 calls) cdiaghg:para : 0.52s CPU 0.59s WALL ( 4458 calls) Called by h_psi: h_psi:vloc : 22.88s CPU 23.24s WALL ( 2293 calls) h_psi:vnl : 2.46s CPU 2.46s WALL ( 2293 calls) add_vuspsi : 1.20s CPU 1.19s WALL ( 2293 calls) General routines calbec : 1.62s CPU 1.61s WALL ( 2741 calls) fft : 0.14s CPU 0.14s WALL ( 428 calls) ffts : 0.03s CPU 0.02s WALL ( 112 calls) fftw : 25.31s CPU 25.62s WALL ( 251276 calls) interpolate : 0.05s CPU 0.06s WALL ( 112 calls) Parallel routines fft_scatter : 7.91s CPU 8.24s WALL ( 251816 calls) PWSCF : 49.70s CPU 51.85s WALL This run was terminated on: 13:44:41 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=