Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:30: 6 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 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 76 38 11 2626 943 146 Max 77 39 12 2631 965 149 Sum 2737 1393 409 94617 34327 5329 bravais-lattice index = 14 lattice parameter (alat) = 9.9536 a.u. unit-cell volume = 697.3173 (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)= 9.953637 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 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 atomic species valence mass pseudopotential Sc 11.00 44.95590 Sc( 1.00) Al 3.00 26.98150 Al( 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 =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 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 =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 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: 94617 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 34327 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 256, 42) NL pseudopotentials 0.40 Mb ( 128, 204) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2627) G-vector shells 0.00 Mb ( 594) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 256, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.26 Mb ( 204, 2, 42) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 33.98582, renormalised to 34.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 51.3 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 6.1 total cpu time spent up to now is 13.3 secs total energy = -216.10634227 Ry Harris-Foulkes estimate = -216.15940332 Ry estimated scf accuracy < 0.08640850 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 5.2 total cpu time spent up to now is 18.9 secs total energy = -216.08593421 Ry Harris-Foulkes estimate = -216.19421480 Ry estimated scf accuracy < 0.27952219 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 5.2 total cpu time spent up to now is 23.6 secs total energy = -216.14069728 Ry Harris-Foulkes estimate = -216.14259389 Ry estimated scf accuracy < 0.00647496 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 6.7 total cpu time spent up to now is 28.3 secs total energy = -216.14160204 Ry Harris-Foulkes estimate = -216.14179792 Ry estimated scf accuracy < 0.00058294 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 7.7 total cpu time spent up to now is 34.2 secs total energy = -216.14203026 Ry Harris-Foulkes estimate = -216.14206635 Ry estimated scf accuracy < 0.00013167 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-07, avg # of iterations = 1.5 total cpu time spent up to now is 37.2 secs total energy = -216.14201793 Ry Harris-Foulkes estimate = -216.14203677 Ry estimated scf accuracy < 0.00004498 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 5.0 total cpu time spent up to now is 41.7 secs total energy = -216.14204192 Ry Harris-Foulkes estimate = -216.14204633 Ry estimated scf accuracy < 0.00002270 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-08, avg # of iterations = 1.0 total cpu time spent up to now is 44.6 secs total energy = -216.14203993 Ry Harris-Foulkes estimate = -216.14204249 Ry estimated scf accuracy < 0.00001172 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-08, avg # of iterations = 3.5 total cpu time spent up to now is 48.0 secs total energy = -216.14204095 Ry Harris-Foulkes estimate = -216.14204109 Ry estimated scf accuracy < 0.00000237 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-09, avg # of iterations = 5.3 total cpu time spent up to now is 52.3 secs total energy = -216.14204187 Ry Harris-Foulkes estimate = -216.14204189 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-10, avg # of iterations = 6.0 total cpu time spent up to now is 56.8 secs total energy = -216.14204191 Ry Harris-Foulkes estimate = -216.14204192 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 4.6 total cpu time spent up to now is 60.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -39.7667 -39.7667 -39.7196 -39.7196 -18.7943 -18.7943 -18.6753 -18.6753 -18.2931 -18.2931 -18.2931 -18.2931 -18.1676 -18.1676 -18.1676 -18.1676 -0.4182 -0.4182 5.3865 5.3865 6.8730 6.8730 6.8864 6.8864 6.8864 6.8864 7.0469 7.0469 7.0506 7.0506 7.0506 7.0506 7.7059 7.7059 7.7059 7.7059 9.9034 9.9034 11.6877 11.6879 11.7155 11.7155 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 ( 4297 PWs) bands (ev): -39.7644 -39.7644 -39.7219 -39.7219 -18.7904 -18.7904 -18.6840 -18.6840 -18.2973 -18.2973 -18.2831 -18.2831 -18.1744 -18.1744 -18.1636 -18.1636 -0.2090 -0.2090 4.5357 4.5357 6.1418 6.1418 6.3674 6.3674 6.3744 6.3744 7.2784 7.2784 7.2789 7.2789 8.2170 8.2170 8.2236 8.2236 8.3386 8.3386 10.5890 10.5890 11.2035 11.2035 11.7305 11.7306 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 ( 4272 PWs) bands (ev): -39.7587 -39.7587 -39.7276 -39.7276 -18.7799 -18.7799 -18.7034 -18.7034 -18.3048 -18.3048 -18.2586 -18.2586 -18.1925 -18.1925 -18.1563 -18.1563 0.3699 0.3699 3.1294 3.1294 5.8042 5.8042 5.9299 5.9299 5.9359 5.9359 7.4660 7.4660 7.4709 7.4709 8.9715 8.9715 8.9794 8.9794 9.2900 9.2900 10.6884 10.6884 11.5200 11.5200 11.5350 11.5350 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 4314 PWs) bands (ev): -39.7549 -39.7549 -39.7314 -39.7314 -18.7725 -18.7725 -18.7154 -18.7154 -18.3084 -18.3084 -18.2388 -18.2388 -18.2095 -18.2095 -18.1529 -18.1529 0.9073 0.9073 2.2854 2.2854 5.7189 5.7189 5.7763 5.7763 5.7820 5.7820 7.5566 7.5566 7.5650 7.5650 9.1301 9.1301 9.3285 9.3285 9.3341 9.3341 11.1852 11.1852 11.1988 11.1988 11.4620 11.4620 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 0.9980 0.9980 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 4297 PWs) bands (ev): -39.7644 -39.7644 -39.7219 -39.7219 -18.7904 -18.7904 -18.6840 -18.6840 -18.2973 -18.2973 -18.2831 -18.2831 -18.1744 -18.1744 -18.1636 -18.1636 -0.2090 -0.2090 4.5357 4.5357 6.1418 6.1418 6.3674 6.3674 6.3744 6.3744 7.2784 7.2784 7.2789 7.2789 8.2170 8.2170 8.2236 8.2236 8.3386 8.3386 10.5890 10.5890 11.2035 11.2035 11.7303 11.7306 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 ( 4288 PWs) bands (ev): -39.7636 -39.7636 -39.7228 -39.7228 -18.7889 -18.7889 -18.6870 -18.6870 -18.2912 -18.2912 -18.2879 -18.2879 -18.1702 -18.1702 -18.1679 -18.1679 -0.1399 -0.1399 4.4304 4.4304 6.0222 6.0222 6.0261 6.0261 6.3278 6.3278 7.0390 7.0390 7.9437 7.9437 8.2277 8.2277 8.2294 8.2294 8.4924 8.4924 10.7763 10.7763 11.4870 11.4871 11.5117 11.5117 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 ( 4285 PWs) bands (ev): -39.7587 -39.7587 -39.7276 -39.7276 -18.7800 -18.7800 -18.7034 -18.7034 -18.2996 -18.2996 -18.2679 -18.2679 -18.1849 -18.1849 -18.1599 -18.1599 0.3186 0.3186 3.4494 3.4494 5.1338 5.1338 5.7188 5.7188 6.6154 6.6154 7.1293 7.1293 8.0023 8.0023 8.4046 8.4046 9.0722 9.0722 9.3881 9.3881 10.8800 10.8800 11.2594 11.2594 11.4567 11.4567 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 0.8603 0.8603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 4304 PWs) bands (ev): -39.7533 -39.7533 -39.7330 -39.7330 -18.7695 -18.7695 -18.7197 -18.7197 -18.3067 -18.3067 -18.2405 -18.2405 -18.2079 -18.2079 -18.1534 -18.1534 0.9718 0.9718 2.4422 2.4422 4.6448 4.6448 5.6185 5.6185 6.6280 6.6280 7.5060 7.5060 7.9481 7.9481 8.7098 8.7098 9.4038 9.4038 9.7483 9.7483 10.9190 10.9190 11.0112 11.0112 11.1387 11.1387 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 0.6589 0.6589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 4299 PWs) bands (ev): -39.7549 -39.7549 -39.7314 -39.7314 -18.7727 -18.7727 -18.7151 -18.7151 -18.3067 -18.3067 -18.2448 -18.2448 -18.2044 -18.2044 -18.1537 -18.1537 0.7647 0.7647 2.7408 2.7408 4.5722 4.5722 5.7779 5.7779 6.7589 6.7589 7.5970 7.5970 7.6618 7.6618 9.0047 9.0047 9.0597 9.0597 9.6909 9.6909 10.6517 10.6517 10.8772 10.8772 11.4189 11.4189 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 ( 4293 PWs) bands (ev): -39.7608 -39.7608 -39.7255 -39.7255 -18.7839 -18.7839 -18.6965 -18.6965 -18.3010 -18.3010 -18.2699 -18.2699 -18.1839 -18.1839 -18.1595 -18.1595 0.1253 0.1253 3.8120 3.8120 5.0537 5.0537 6.1759 6.1759 6.7367 6.7367 7.2465 7.2465 7.7693 7.7693 8.2426 8.2426 8.5940 8.5940 9.2897 9.2897 10.9327 10.9327 11.1781 11.1781 11.2644 11.2644 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 4272 PWs) bands (ev): -39.7587 -39.7587 -39.7276 -39.7276 -18.7799 -18.7799 -18.7034 -18.7034 -18.3048 -18.3048 -18.2586 -18.2586 -18.1925 -18.1925 -18.1563 -18.1563 0.3699 0.3699 3.1294 3.1294 5.8042 5.8042 5.9299 5.9299 5.9359 5.9359 7.4660 7.4660 7.4709 7.4709 8.9715 8.9715 8.9794 8.9794 9.2900 9.2900 10.6884 10.6884 11.5200 11.5200 11.5350 11.5350 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 4285 PWs) bands (ev): -39.7587 -39.7587 -39.7276 -39.7276 -18.7800 -18.7800 -18.7034 -18.7034 -18.2996 -18.2996 -18.2679 -18.2679 -18.1849 -18.1849 -18.1599 -18.1599 0.3186 0.3186 3.4494 3.4494 5.1338 5.1338 5.7188 5.7188 6.6154 6.6154 7.1293 7.1293 8.0023 8.0023 8.4046 8.4046 9.0722 9.0722 9.3881 9.3881 10.8800 10.8800 11.2594 11.2594 11.4567 11.4567 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 0.8603 0.8603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 4304 PWs) bands (ev): -39.7549 -39.7549 -39.7314 -39.7314 -18.7726 -18.7726 -18.7152 -18.7152 -18.2859 -18.2859 -18.2801 -18.2801 -18.1739 -18.1739 -18.1695 -18.1695 0.6377 0.6377 3.0336 3.0336 5.4722 5.4722 5.4747 5.4747 5.7485 5.7485 6.5963 6.5963 8.6406 8.6406 9.1362 9.1362 9.4949 9.4949 9.4975 9.4975 10.9521 10.9521 10.9692 10.9693 10.9983 10.9983 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 0.0024 0.0024 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 4281 PWs) bands (ev): -39.7490 -39.7490 -39.7373 -39.7373 -18.7605 -18.7605 -18.7314 -18.7314 -18.2980 -18.2980 -18.2572 -18.2572 -18.1925 -18.1925 -18.1589 -18.1589 1.2393 1.2393 2.3457 2.3457 4.5184 4.5184 5.3863 5.3863 6.0949 6.0949 7.0676 7.0676 8.8189 8.8189 9.0469 9.0469 9.6390 9.6390 10.1070 10.1070 10.5440 10.5440 10.5892 10.5892 11.1977 11.2663 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 ( 4277 PWs) bands (ev): -39.7490 -39.7490 -39.7373 -39.7373 -18.7609 -18.7609 -18.7310 -18.7310 -18.3060 -18.3060 -18.2313 -18.2313 -18.2165 -18.2165 -18.1528 -18.1528 1.3464 1.3464 2.2849 2.2849 4.0106 4.0106 5.5025 5.5025 6.4072 6.4072 8.3314 8.3314 8.3548 8.3548 8.4428 8.4428 9.2551 9.2551 10.1565 10.1565 10.5017 10.5017 10.5827 10.5827 10.9367 10.9367 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 ( 4299 PWs) bands (ev): -39.7549 -39.7549 -39.7314 -39.7314 -18.7727 -18.7727 -18.7151 -18.7151 -18.3067 -18.3067 -18.2448 -18.2448 -18.2044 -18.2044 -18.1537 -18.1537 0.7647 0.7647 2.7408 2.7408 4.5722 4.5722 5.7779 5.7779 6.7589 6.7589 7.5970 7.5970 7.6618 7.6618 9.0047 9.0047 9.0597 9.0597 9.6909 9.6909 10.6517 10.6517 10.8771 10.8772 11.4189 11.4189 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 ( 4314 PWs) bands (ev): -39.7549 -39.7549 -39.7314 -39.7314 -18.7725 -18.7725 -18.7154 -18.7154 -18.3084 -18.3084 -18.2388 -18.2388 -18.2095 -18.2095 -18.1529 -18.1529 0.9073 0.9073 2.2854 2.2854 5.7189 5.7189 5.7763 5.7763 5.7820 5.7820 7.5566 7.5566 7.5650 7.5650 9.1301 9.1301 9.3285 9.3285 9.3341 9.3341 11.1852 11.1852 11.1988 11.1988 11.4620 11.4620 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 0.9980 0.9980 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 4304 PWs) bands (ev): -39.7533 -39.7533 -39.7330 -39.7330 -18.7695 -18.7695 -18.7197 -18.7197 -18.3067 -18.3067 -18.2405 -18.2405 -18.2079 -18.2079 -18.1534 -18.1534 0.9718 0.9718 2.4422 2.4422 4.6448 4.6448 5.6185 5.6185 6.6280 6.6280 7.5060 7.5060 7.9481 7.9481 8.7098 8.7098 9.4038 9.4038 9.7483 9.7483 10.9190 10.9190 11.0112 11.0112 11.1387 11.1387 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 0.6589 0.6589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 4281 PWs) bands (ev): -39.7490 -39.7490 -39.7373 -39.7373 -18.7605 -18.7605 -18.7314 -18.7314 -18.2980 -18.2980 -18.2572 -18.2572 -18.1925 -18.1925 -18.1589 -18.1589 1.2393 1.2393 2.3457 2.3457 4.5184 4.5184 5.3863 5.3863 6.0949 6.0949 7.0676 7.0676 8.8189 8.8189 9.0469 9.0469 9.6390 9.6390 10.1070 10.1070 10.5440 10.5440 10.5892 10.5892 11.2638 11.2677 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 ( 4264 PWs) bands (ev): -39.7431 -39.7431 -39.7431 -39.7431 -18.7466 -18.7466 -18.7466 -18.7466 -18.2800 -18.2800 -18.2800 -18.2800 -18.1727 -18.1727 -18.1727 -18.1727 1.7524 1.7524 1.7524 1.7524 5.2942 5.2942 5.2942 5.2942 5.8513 5.8513 5.8513 5.8513 9.7260 9.7260 9.7260 9.7260 10.1672 10.1672 10.1672 10.1672 10.3161 10.3161 10.3161 10.3161 10.5443 10.5443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 4285 PWs) bands (ev): -39.7587 -39.7587 -39.7276 -39.7276 -18.7800 -18.7800 -18.7034 -18.7034 -18.2996 -18.2996 -18.2679 -18.2679 -18.1849 -18.1849 -18.1599 -18.1599 0.3186 0.3186 3.4494 3.4494 5.1338 5.1338 5.7188 5.7188 6.6154 6.6154 7.1293 7.1293 8.0023 8.0023 8.4046 8.4046 9.0722 9.0722 9.3881 9.3881 10.8800 10.8800 11.2594 11.2594 11.4567 11.4567 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 0.8603 0.8603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4293 PWs) bands (ev): -39.7608 -39.7608 -39.7255 -39.7255 -18.7839 -18.7839 -18.6965 -18.6965 -18.3010 -18.3010 -18.2699 -18.2699 -18.1839 -18.1839 -18.1595 -18.1595 0.1253 0.1253 3.8120 3.8120 5.0537 5.0537 6.1759 6.1759 6.7367 6.7367 7.2465 7.2465 7.7693 7.7693 8.2426 8.2426 8.5940 8.5940 9.2897 9.2897 10.9327 10.9327 11.1781 11.1781 11.2644 11.2644 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 4272 PWs) bands (ev): -39.7533 -39.7533 -39.7330 -39.7330 -18.7695 -18.7695 -18.7195 -18.7195 -18.3029 -18.3029 -18.2516 -18.2516 -18.1980 -18.1980 -18.1558 -18.1558 0.8496 0.8496 2.8066 2.8066 4.4533 4.4533 5.3114 5.3114 7.1231 7.1231 7.3085 7.3085 7.7855 7.7855 9.0349 9.0349 9.1563 9.1563 9.9741 9.9741 10.5028 10.5028 10.8281 10.8281 11.4361 11.4361 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 ( 4292 PWs) bands (ev): -39.7490 -39.7490 -39.7373 -39.7373 -18.7609 -18.7609 -18.7310 -18.7310 -18.3060 -18.3060 -18.2314 -18.2314 -18.2164 -18.2164 -18.1528 -18.1528 1.3528 1.3528 2.2574 2.2574 4.1792 4.1792 5.0644 5.0644 7.3814 7.3814 7.4075 7.4075 8.3034 8.3034 8.4852 8.4852 9.3594 9.3594 10.1827 10.1827 10.5238 10.5238 10.6893 10.6893 11.1396 11.1396 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 0.9806 0.9806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 4304 PWs) bands (ev): -39.7533 -39.7533 -39.7330 -39.7330 -18.7695 -18.7695 -18.7197 -18.7197 -18.3067 -18.3067 -18.2405 -18.2405 -18.2079 -18.2079 -18.1534 -18.1534 0.9718 0.9718 2.4422 2.4422 4.6448 4.6448 5.6185 5.6185 6.6280 6.6280 7.5060 7.5060 7.9481 7.9481 8.7098 8.7098 9.4038 9.4038 9.7483 9.7483 10.9190 10.9190 11.0112 11.0112 11.1387 11.1387 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 0.6589 0.6589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 4299 PWs) bands (ev): -39.7549 -39.7549 -39.7314 -39.7314 -18.7727 -18.7727 -18.7151 -18.7151 -18.3067 -18.3067 -18.2448 -18.2448 -18.2044 -18.2044 -18.1537 -18.1537 0.7647 0.7647 2.7408 2.7408 4.5722 4.5722 5.7779 5.7779 6.7589 6.7589 7.5970 7.5970 7.6618 7.6618 9.0047 9.0047 9.0597 9.0597 9.6909 9.6909 10.6517 10.6517 10.8772 10.8772 11.4189 11.4189 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 ( 4272 PWs) bands (ev): -39.7533 -39.7533 -39.7330 -39.7330 -18.7695 -18.7695 -18.7195 -18.7195 -18.3029 -18.3029 -18.2516 -18.2516 -18.1980 -18.1980 -18.1558 -18.1558 0.8496 0.8496 2.8066 2.8066 4.4533 4.4533 5.3114 5.3114 7.1231 7.1231 7.3085 7.3085 7.7855 7.7855 9.0349 9.0349 9.1563 9.1563 9.9741 9.9741 10.5028 10.5028 10.8281 10.8281 11.4361 11.4361 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 ( 4281 PWs) bands (ev): -39.7490 -39.7490 -39.7373 -39.7373 -18.7605 -18.7605 -18.7314 -18.7314 -18.2980 -18.2980 -18.2572 -18.2572 -18.1925 -18.1925 -18.1589 -18.1589 1.2393 1.2393 2.3457 2.3457 4.5184 4.5184 5.3863 5.3863 6.0949 6.0949 7.0676 7.0676 8.8189 8.8189 9.0469 9.0469 9.6390 9.6390 10.1070 10.1070 10.5440 10.5440 10.5892 10.5892 11.2647 11.2678 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 ( 4274 PWs) bands (ev): -39.7431 -39.7431 -39.7431 -39.7431 -18.7511 -18.7511 -18.7421 -18.7421 -18.3018 -18.3018 -18.2451 -18.2451 -18.2032 -18.2032 -18.1554 -18.1554 1.8141 1.8141 1.8163 1.8163 4.5536 4.5536 4.5583 4.5583 7.1002 7.1002 7.1014 7.1014 8.6838 8.6838 8.6845 8.6845 9.9418 9.9418 9.9523 9.9523 10.4606 10.4606 10.4702 10.4703 11.3750 11.3759 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 ( 4292 PWs) bands (ev): -39.7490 -39.7490 -39.7373 -39.7373 -18.7609 -18.7609 -18.7310 -18.7310 -18.3060 -18.3060 -18.2314 -18.2314 -18.2164 -18.2164 -18.1528 -18.1528 1.3528 1.3528 2.2574 2.2574 4.1792 4.1792 5.0644 5.0644 7.3814 7.3814 7.4075 7.4075 8.3034 8.3034 8.4852 8.4852 9.3594 9.3594 10.1827 10.1827 10.5238 10.5238 10.6893 10.6893 11.1396 11.1396 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 0.9806 0.9806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 4277 PWs) bands (ev): -39.7490 -39.7490 -39.7373 -39.7373 -18.7609 -18.7609 -18.7310 -18.7310 -18.3060 -18.3060 -18.2313 -18.2313 -18.2165 -18.2165 -18.1528 -18.1528 1.3464 1.3464 2.2849 2.2849 4.0106 4.0106 5.5025 5.5025 6.4072 6.4072 8.3314 8.3314 8.3548 8.3548 8.4428 8.4428 9.2551 9.2551 10.1565 10.1565 10.5017 10.5017 10.5827 10.5827 10.9367 10.9367 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 ( 4292 PWs) bands (ev): -39.7490 -39.7490 -39.7373 -39.7373 -18.7609 -18.7609 -18.7310 -18.7310 -18.3060 -18.3060 -18.2314 -18.2314 -18.2164 -18.2164 -18.1528 -18.1528 1.3528 1.3528 2.2574 2.2574 4.1792 4.1792 5.0644 5.0644 7.3814 7.3814 7.4075 7.4075 8.3034 8.3034 8.4852 8.4852 9.3594 9.3594 10.1827 10.1827 10.5238 10.5238 10.6893 10.6893 11.1396 11.1396 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 0.9806 0.9806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4128 ev ! total energy = -216.14204192 Ry Harris-Foulkes estimate = -216.14204192 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -83.10838406 Ry hartree contribution = 52.69567212 Ry xc contribution = -45.64823175 Ry ewald contribution = -140.08084124 Ry smearing contrib. (-TS) = -0.00025699 Ry convergence has been achieved in 12 iterations Writing output data file ScAl2.save init_run : 1.81s CPU 1.89s WALL ( 1 calls) electrons : 56.12s CPU 56.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.52s CPU 1.54s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 46.37s CPU 47.09s WALL ( 13 calls) sum_band : 8.35s CPU 8.43s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.07s WALL ( 13 calls) newd : 1.32s CPU 1.36s WALL ( 13 calls) mix_rho : 0.05s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.12s WALL ( 864 calls) cegterg : 43.48s CPU 44.04s WALL ( 416 calls) Called by sum_band: sum_band:bec : 2.59s CPU 2.56s WALL ( 416 calls) addusdens : 0.86s CPU 0.87s WALL ( 13 calls) Called by *egterg: h_psi : 28.19s CPU 28.68s WALL ( 2423 calls) s_psi : 2.05s CPU 2.10s WALL ( 2423 calls) g_psi : 0.06s CPU 0.05s WALL ( 1975 calls) cdiaghg : 11.23s CPU 11.25s WALL ( 2359 calls) cegterg:over : 1.03s CPU 1.08s WALL ( 1975 calls) cegterg:upda : 1.19s CPU 1.14s WALL ( 1975 calls) cegterg:last : 0.31s CPU 0.34s WALL ( 449 calls) cdiaghg:chol : 0.58s CPU 0.67s WALL ( 2359 calls) cdiaghg:inve : 0.30s CPU 0.35s WALL ( 2359 calls) cdiaghg:para : 0.59s CPU 0.66s WALL ( 4718 calls) Called by h_psi: h_psi:vloc : 23.61s CPU 24.01s WALL ( 2423 calls) h_psi:vnl : 4.52s CPU 4.61s WALL ( 2423 calls) add_vuspsi : 2.52s CPU 2.49s WALL ( 2423 calls) General routines calbec : 2.47s CPU 2.70s WALL ( 2839 calls) fft : 0.14s CPU 0.15s WALL ( 397 calls) ffts : 0.04s CPU 0.02s WALL ( 104 calls) fftw : 25.79s CPU 26.10s WALL ( 245228 calls) interpolate : 0.07s CPU 0.06s WALL ( 104 calls) Parallel routines fft_scatter : 8.63s CPU 8.53s WALL ( 245729 calls) PWSCF : 1m 0.76s CPU 1m 2.73s WALL This run was terminated on: 18:31: 9 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=