Program PWSCF v.5.4.0 starts on 11Feb2017 at 14:54:28 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 153 71 19 15537 5034 720 Max 154 72 21 15541 5066 726 Sum 5527 2587 721 559395 181815 26035 bravais-lattice index = 14 lattice parameter (alat) = 9.5883 a.u. unit-cell volume = 1289.0210 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 871.0000 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)= 9.588281 celldm(2)= 1.000000 celldm(3)= 1.688524 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.688524 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.592233 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 4 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 Li 3.00 6.94100 Li( 1.00) F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Be 4.00 9.01220 Be( 1.00) 6 Sym. Ops. (no inversion) found ( 3 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8442618 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8442618 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8442618 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6 (6) there are 12 classes and 6 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 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 C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1974111), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1974111), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1974111), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1974111), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1974111), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.4811252 0.1974111), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1974111), wk = 0.0370370 k( 15) = ( -0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 16) = ( -0.1666667 0.4811252 -0.1974111), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0555556 k( 16) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 559395 G-vectors FFT dimensions: ( 96, 96, 160) Smooth grid: 181815 G-vectors FFT dimensions: ( 64, 64, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.08 Mb ( 1284, 106) NL pseudopotentials 2.31 Mb ( 642, 236) Each V/rho on FFT grid 0.70 Mb ( 46080) Each G-vector array 0.12 Mb ( 15541) G-vector shells 0.05 Mb ( 6975) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.31 Mb ( 1284, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.76 Mb ( 236, 2, 106) Arrays for rho mixing 5.62 Mb ( 46080, 8) Initial potential from superposition of free atoms starting charge 87.95281, renormalised to 88.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 24.1 secs total energy = -597.10056943 Ry Harris-Foulkes estimate = -598.16665898 Ry estimated scf accuracy < 1.48282319 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 4.2 total cpu time spent up to now is 39.6 secs total energy = -597.46679780 Ry Harris-Foulkes estimate = -598.10152469 Ry estimated scf accuracy < 1.28369861 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 2.2 total cpu time spent up to now is 52.2 secs total energy = -597.73482935 Ry Harris-Foulkes estimate = -597.73625922 Ry estimated scf accuracy < 0.01076923 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 7.8 total cpu time spent up to now is 72.3 secs total energy = -597.74009474 Ry Harris-Foulkes estimate = -597.74089550 Ry estimated scf accuracy < 0.00173905 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 2.2 total cpu time spent up to now is 84.4 secs total energy = -597.74016378 Ry Harris-Foulkes estimate = -597.74027619 Ry estimated scf accuracy < 0.00027476 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-07, avg # of iterations = 3.0 total cpu time spent up to now is 97.2 secs total energy = -597.74018319 Ry Harris-Foulkes estimate = -597.74020731 Ry estimated scf accuracy < 0.00006683 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-08, avg # of iterations = 2.0 total cpu time spent up to now is 109.7 secs total energy = -597.74019533 Ry Harris-Foulkes estimate = -597.74019522 Ry estimated scf accuracy < 0.00000166 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 4.0 total cpu time spent up to now is 124.4 secs total energy = -597.74019593 Ry Harris-Foulkes estimate = -597.74019598 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 137.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22877 PWs) bands (ev): -95.8683 -95.8683 -95.8683 -95.8683 -40.6490 -40.6490 -40.6490 -40.6490 -26.1184 -26.1184 -26.1088 -26.1088 -20.5436 -20.5436 -20.4767 -20.4767 -20.1187 -20.1187 -20.0234 -20.0234 -19.9277 -19.9277 -19.9276 -19.9276 -19.9271 -19.9271 -19.9271 -19.9271 -9.8059 -9.8059 -9.7909 -9.7909 -9.5603 -9.5603 -9.5508 -9.5508 -9.5173 -9.5173 -9.4863 -9.4863 -3.6247 -3.6247 -3.2381 -3.2381 -2.9393 -2.9393 -2.9316 -2.9316 -2.9192 -2.9192 -2.9176 -2.9176 -2.8869 -2.8869 -2.7931 -2.7931 -1.7547 -1.7547 -1.7194 -1.7194 -1.7149 -1.7149 -1.2998 -1.2998 -1.2885 -1.2885 -1.1703 -1.1703 -1.1407 -1.1407 -0.9724 -0.9724 -0.7944 -0.7944 -0.7552 -0.7552 -0.7516 -0.7516 -0.7123 -0.7123 -0.4763 -0.4763 -0.4479 -0.4479 -0.4370 -0.4370 -0.4143 -0.4143 6.6041 6.6041 8.2930 8.2930 10.0806 10.0806 10.5398 10.5398 10.8252 10.8252 10.8278 10.8278 11.0042 11.0042 11.0046 11.0046 11.7596 11.7600 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1974 ( 22738 PWs) bands (ev): -95.8683 -95.8683 -95.8683 -95.8683 -40.6490 -40.6490 -40.6490 -40.6490 -26.1160 -26.1160 -26.1112 -26.1112 -20.5293 -20.5293 -20.4963 -20.4963 -20.0920 -20.0919 -20.0448 -20.0448 -19.9280 -19.9279 -19.9277 -19.9277 -19.9271 -19.9271 -19.9268 -19.9268 -9.8037 -9.8005 -9.7962 -9.7930 -9.5602 -9.5557 -9.5555 -9.5509 -9.5102 -9.5091 -9.4946 -9.4936 -3.5434 -3.5425 -3.3503 -3.3490 -3.0201 -3.0182 -3.0068 -3.0038 -2.8834 -2.8805 -2.8472 -2.8442 -2.8372 -2.8276 -2.8097 -2.8031 -1.7196 -1.7041 -1.6258 -1.6249 -1.5262 -1.5088 -1.5052 -1.4989 -1.4794 -1.4755 -1.1176 -1.1175 -1.0609 -1.0401 -0.9260 -0.8918 -0.8773 -0.8483 -0.8072 -0.7743 -0.7728 -0.7688 -0.7373 -0.7371 -0.5247 -0.5163 -0.4955 -0.4900 -0.3965 -0.3710 -0.3660 -0.3430 6.9234 6.9234 7.7093 7.7094 10.4532 10.4537 10.5966 10.5974 10.8732 10.8749 10.8770 10.8797 10.9624 10.9637 10.9674 10.9675 11.7712 11.7724 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 22771 PWs) bands (ev): -95.8683 -95.8683 -95.8683 -95.8683 -40.6490 -40.6490 -40.6490 -40.6490 -26.1176 -26.1176 -26.1081 -26.1081 -20.5335 -20.5334 -20.4687 -20.4687 -20.1208 -20.1208 -20.0321 -20.0321 -19.9373 -19.9373 -19.9359 -19.9359 -19.9271 -19.9271 -19.9257 -19.9257 -9.8082 -9.8069 -9.7899 -9.7887 -9.5623 -9.5622 -9.5494 -9.5493 -9.5196 -9.5181 -9.4847 -9.4834 -3.6255 -3.6249 -3.3131 -3.3106 -3.0055 -2.9947 -2.9421 -2.9322 -2.8836 -2.8784 -2.8159 -2.8090 -2.7635 -2.7536 -2.7252 -2.7144 -1.7574 -1.7529 -1.7463 -1.7419 -1.6883 -1.6858 -1.3140 -1.3098 -1.2748 -1.2710 -1.2063 -1.2038 -1.1611 -1.1536 -0.9792 -0.9585 -0.8931 -0.8679 -0.8047 -0.7917 -0.7136 -0.6945 -0.6730 -0.6653 -0.5598 -0.5548 -0.4917 -0.4891 -0.4698 -0.4646 -0.4276 -0.4267 6.9276 6.9279 8.4951 8.4953 10.1415 10.1421 10.5344 10.5348 10.5876 10.5899 10.7181 10.7209 10.9513 10.9532 11.0945 11.0958 11.5682 11.5697 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1974 ( 22778 PWs) bands (ev): -95.8683 -95.8683 -95.8683 -95.8683 -40.6490 -40.6490 -40.6490 -40.6490 -26.1152 -26.1152 -26.1105 -26.1105 -20.5196 -20.5195 -20.4876 -20.4876 -20.0959 -20.0959 -20.0520 -20.0520 -19.9369 -19.9368 -19.9362 -19.9361 -19.9269 -19.9269 -19.9262 -19.9262 -9.8043 -9.8016 -9.7952 -9.7925 -9.5609 -9.5574 -9.5544 -9.5509 -9.5110 -9.5094 -9.4936 -9.4920 -3.5561 -3.5555 -3.3984 -3.3973 -3.0408 -3.0316 -3.0131 -3.0028 -2.8495 -2.8433 -2.8012 -2.7915 -2.7320 -2.7219 -2.6967 -2.6852 -1.7309 -1.7171 -1.6238 -1.6192 -1.5915 -1.5775 -1.4879 -1.4838 -1.4631 -1.4560 -1.1617 -1.1587 -1.0633 -1.0409 -0.9674 -0.9369 -0.9126 -0.8917 -0.8518 -0.8246 -0.7042 -0.6912 -0.6830 -0.6759 -0.5833 -0.5683 -0.5490 -0.5353 -0.4388 -0.4220 -0.3905 -0.3748 7.2192 7.2194 7.9469 7.9469 10.4419 10.4437 10.5633 10.5652 10.6386 10.6400 10.7517 10.7528 11.0140 11.0165 11.0622 11.0632 11.6478 11.6497 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 22753 PWs) bands (ev): -95.8683 -95.8683 -95.8683 -95.8683 -40.6490 -40.6490 -40.6489 -40.6489 -26.1159 -26.1159 -26.1067 -26.1067 -20.5089 -20.5089 -20.4560 -20.4560 -20.1185 -20.1185 -20.0559 -20.0559 -19.9582 -19.9582 -19.9521 -19.9521 -19.9256 -19.9256 -19.9241 -19.9241 -9.8115 -9.8103 -9.7870 -9.7858 -9.5663 -9.5661 -9.5470 -9.5466 -9.5224 -9.5209 -9.4802 -9.4789 -3.6061 -3.6050 -3.3977 -3.3954 -3.0260 -3.0175 -2.9114 -2.9021 -2.7857 -2.7816 -2.7122 -2.7033 -2.6775 -2.6735 -2.5105 -2.5013 -1.7856 -1.7800 -1.7282 -1.7221 -1.6243 -1.6182 -1.3973 -1.3944 -1.3527 -1.3472 -1.2618 -1.2561 -1.1724 -1.1645 -1.0803 -1.0601 -0.9675 -0.9465 -0.8495 -0.8362 -0.7653 -0.7557 -0.6552 -0.6417 -0.5885 -0.5727 -0.5343 -0.5215 -0.4928 -0.4877 -0.4250 -0.4223 7.7546 7.7552 8.9097 8.9102 9.9432 9.9436 10.1751 10.1762 10.3764 10.3772 10.8127 10.8144 11.0669 11.0681 11.2299 11.2321 11.5025 11.5042 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1974 ( 22767 PWs) bands (ev): -95.8683 -95.8683 -95.8683 -95.8683 -40.6490 -40.6490 -40.6490 -40.6490 -26.1136 -26.1136 -26.1090 -26.1090 -20.4972 -20.4971 -20.4709 -20.4709 -20.1010 -20.1009 -20.0699 -20.0699 -19.9567 -19.9567 -19.9537 -19.9537 -19.9254 -19.9254 -19.9246 -19.9246 -9.8055 -9.8040 -9.7932 -9.7918 -9.5621 -9.5607 -9.5523 -9.5510 -9.5120 -9.5106 -9.4909 -9.4895 -3.5612 -3.5606 -3.4570 -3.4561 -3.0238 -3.0170 -2.9683 -2.9618 -2.7796 -2.7766 -2.7341 -2.7247 -2.5849 -2.5764 -2.4928 -2.4833 -1.7524 -1.7410 -1.6666 -1.6599 -1.6073 -1.5994 -1.5035 -1.4988 -1.4589 -1.4534 -1.2810 -1.2730 -1.0930 -1.0820 -1.0432 -1.0370 -0.9944 -0.9850 -0.9003 -0.8946 -0.7061 -0.6944 -0.6325 -0.6270 -0.5873 -0.5710 -0.5529 -0.5406 -0.4855 -0.4781 -0.4333 -0.4240 7.9737 7.9741 8.5211 8.5214 9.9419 9.9430 10.0810 10.0819 10.7067 10.7088 10.9068 10.9079 11.1039 11.1044 11.2817 11.2844 11.4441 11.4462 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 22702 PWs) bands (ev): -95.8683 -95.8683 -95.8683 -95.8683 -40.6489 -40.6489 -40.6489 -40.6489 -26.1150 -26.1150 -26.1061 -26.1061 -20.4923 -20.4923 -20.4537 -20.4537 -20.1057 -20.1057 -20.0797 -20.0797 -19.9688 -19.9688 -19.9598 -19.9598 -19.9247 -19.9247 -19.9239 -19.9239 -9.8126 -9.8126 -9.7851 -9.7851 -9.5682 -9.5682 -9.5457 -9.5457 -9.5227 -9.5227 -9.4772 -9.4772 -3.5815 -3.5815 -3.4352 -3.4352 -3.0110 -3.0110 -2.8998 -2.8998 -2.7184 -2.7184 -2.6702 -2.6702 -2.6258 -2.6258 -2.4070 -2.4070 -1.7924 -1.7924 -1.7173 -1.7173 -1.5812 -1.5812 -1.5205 -1.5205 -1.3898 -1.3898 -1.3137 -1.3137 -1.1877 -1.1877 -1.0664 -1.0664 -0.9778 -0.9778 -0.8741 -0.8741 -0.8052 -0.8052 -0.6831 -0.6831 -0.5900 -0.5900 -0.5080 -0.5080 -0.4580 -0.4580 -0.4165 -0.4165 8.6422 8.6422 8.7165 8.7165 9.7771 9.7771 10.0139 10.0139 10.4896 10.4896 10.8146 10.8146 10.9896 10.9896 11.2874 11.2874 11.4631 11.4631 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1974 ( 22734 PWs) bands (ev): -95.8683 -95.8683 -95.8683 -95.8683 -40.6489 -40.6489 -40.6489 -40.6489 -26.1128 -26.1128 -26.1083 -26.1083 -20.4833 -20.4833 -20.4641 -20.4641 -20.0980 -20.0980 -20.0850 -20.0850 -19.9670 -19.9670 -19.9624 -19.9624 -19.9246 -19.9246 -19.9242 -19.9242 -9.8058 -9.8056 -9.7920 -9.7918 -9.5627 -9.5624 -9.5513 -9.5510 -9.5118 -9.5118 -9.4890 -9.4889 -3.5538 -3.5532 -3.4798 -3.4793 -2.9889 -2.9888 -2.9335 -2.9325 -2.7359 -2.7330 -2.7079 -2.6997 -2.5333 -2.5241 -2.4052 -2.3959 -1.7365 -1.7288 -1.7026 -1.6979 -1.6232 -1.6223 -1.5434 -1.5316 -1.4654 -1.4649 -1.3224 -1.3214 -1.1408 -1.1246 -1.1068 -1.1044 -1.0194 -1.0041 -0.9373 -0.9327 -0.6782 -0.6767 -0.6444 -0.6375 -0.5898 -0.5834 -0.5246 -0.5193 -0.4685 -0.4583 -0.4534 -0.4499 8.7029 8.7037 8.7606 8.7613 9.6282 9.6290 9.7994 9.8002 10.7650 10.7653 10.9785 10.9795 11.0688 11.0692 11.1483 11.1493 11.2915 11.2918 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 22765 PWs) bands (ev): -95.8683 -95.8683 -95.8683 -95.8683 -40.6490 -40.6490 -40.6490 -40.6490 -26.1163 -26.1163 -26.1071 -26.1071 -20.5156 -20.5156 -20.4588 -20.4588 -20.1206 -20.1205 -20.0476 -20.0476 -19.9540 -19.9540 -19.9488 -19.9488 -19.9261 -19.9261 -19.9233 -19.9233 -9.8119 -9.8103 -9.7865 -9.7857 -9.5676 -9.5674 -9.5451 -9.5450 -9.5220 -9.5202 -9.4814 -9.4799 -3.6109 -3.6098 -3.3776 -3.3748 -3.0025 -2.9921 -2.9536 -2.9487 -2.8252 -2.8121 -2.7310 -2.7180 -2.6541 -2.6455 -2.6003 -2.5859 -1.7972 -1.7881 -1.7191 -1.7043 -1.6559 -1.6501 -1.3836 -1.3772 -1.3140 -1.3053 -1.2682 -1.2621 -1.1219 -1.1001 -1.0664 -1.0452 -0.9574 -0.9323 -0.8675 -0.8622 -0.6961 -0.6891 -0.6522 -0.6406 -0.5998 -0.5901 -0.5314 -0.5252 -0.4903 -0.4841 -0.4338 -0.4307 7.5005 7.5010 8.8124 8.8126 10.1180 10.1205 10.2357 10.2371 10.2996 10.3027 10.7780 10.7805 11.1403 11.1418 11.2459 11.2484 11.2878 11.2909 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1974 ( 22774 PWs) bands (ev): -95.8683 -95.8683 -95.8683 -95.8683 -40.6490 -40.6490 -40.6490 -40.6490 -26.1140 -26.1140 -26.1094 -26.1094 -20.5031 -20.5031 -20.4751 -20.4750 -20.1003 -20.1002 -20.0641 -20.0641 -19.9527 -19.9527 -19.9502 -19.9502 -19.9254 -19.9254 -19.9240 -19.9240 -9.8069 -9.8054 -9.7915 -9.7903 -9.5651 -9.5640 -9.5487 -9.5476 -9.5120 -9.5103 -9.4915 -9.4900 -3.5588 -3.5581 -3.4420 -3.4409 -3.0278 -3.0187 -2.9970 -2.9884 -2.7945 -2.7904 -2.7421 -2.7320 -2.6090 -2.6020 -2.5600 -2.5498 -1.7615 -1.7512 -1.6504 -1.6450 -1.5825 -1.5795 -1.5260 -1.5234 -1.4398 -1.4377 -1.2626 -1.2556 -1.0681 -1.0580 -1.0197 -1.0085 -0.9516 -0.9426 -0.8959 -0.8904 -0.6789 -0.6689 -0.6451 -0.6409 -0.6014 -0.5872 -0.5644 -0.5511 -0.4809 -0.4691 -0.4238 -0.4129 7.7427 7.7430 8.3539 8.3541 10.1311 10.1323 10.1831 10.1840 10.6376 10.6393 10.8684 10.8698 11.1038 11.1049 11.2831 11.2853 11.4337 11.4345 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 22732 PWs) bands (ev): -95.8683 -95.8683 -95.8683 -95.8683 -40.6489 -40.6489 -40.6489 -40.6489 -26.1150 -26.1150 -26.1061 -26.1061 -20.4907 -20.4907 -20.4557 -20.4557 -20.1088 -20.1088 -20.0730 -20.0730 -19.9730 -19.9730 -19.9613 -19.9613 -19.9242 -19.9242 -19.9218 -19.9218 -9.8163 -9.8151 -9.7823 -9.7814 -9.5746 -9.5743 -9.5395 -9.5390 -9.5237 -9.5226 -9.4775 -9.4769 -3.5676 -3.5659 -3.4362 -3.4337 -2.9826 -2.9772 -2.9305 -2.9223 -2.7641 -2.7519 -2.6422 -2.6404 -2.5781 -2.5682 -2.4708 -2.4652 -1.8345 -1.8293 -1.7351 -1.7217 -1.6084 -1.5972 -1.5809 -1.5776 -1.3481 -1.3337 -1.2389 -1.2381 -1.1869 -1.1757 -1.0638 -1.0473 -1.0075 -0.9932 -0.9165 -0.8955 -0.7425 -0.7376 -0.6978 -0.6922 -0.5877 -0.5780 -0.5065 -0.4967 -0.4679 -0.4672 -0.4267 -0.4225 8.3663 8.3672 8.9581 8.9594 9.8714 9.8723 10.0319 10.0333 10.4119 10.4139 10.7582 10.7593 10.8702 10.8710 11.3027 11.3037 11.4231 11.4258 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1974 ( 22729 PWs) bands (ev): -95.8683 -95.8683 -95.8683 -95.8683 -40.6489 -40.6489 -40.6489 -40.6489 -26.1128 -26.1128 -26.1083 -26.1083 -20.4825 -20.4825 -20.4651 -20.4651 -20.0992 -20.0992 -20.0814 -20.0814 -19.9703 -19.9703 -19.9644 -19.9644 -19.9234 -19.9234 -19.9222 -19.9222 -9.8113 -9.8105 -9.7870 -9.7863 -9.5716 -9.5714 -9.5422 -9.5419 -9.5127 -9.5119 -9.4889 -9.4883 -3.5398 -3.5387 -3.4732 -3.4722 -2.9832 -2.9791 -2.9523 -2.9465 -2.7400 -2.7330 -2.6677 -2.6609 -2.5426 -2.5330 -2.4570 -2.4474 -1.7937 -1.7873 -1.6992 -1.6963 -1.6500 -1.6399 -1.5376 -1.5316 -1.4439 -1.4333 -1.3239 -1.3154 -1.1322 -1.1215 -1.0853 -1.0780 -0.9866 -0.9770 -0.9224 -0.9192 -0.6790 -0.6666 -0.6548 -0.6458 -0.5812 -0.5725 -0.5339 -0.5282 -0.4722 -0.4679 -0.4568 -0.4484 8.5030 8.5035 8.8048 8.8054 9.7929 9.7939 9.9057 9.9068 10.6307 10.6322 10.8398 10.8405 11.0563 11.0579 11.2384 11.2391 11.3266 11.3279 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 22734 PWs) bands (ev): -95.8683 -95.8683 -95.8683 -95.8683 -40.6489 -40.6489 -40.6489 -40.6489 -26.1146 -26.1146 -26.1057 -26.1057 -20.4688 -20.4688 -20.4687 -20.4687 -20.0913 -20.0913 -20.0912 -20.0912 -19.9835 -19.9835 -19.9666 -19.9666 -19.9216 -19.9216 -19.9215 -19.9215 -9.8196 -9.8196 -9.7781 -9.7781 -9.5807 -9.5806 -9.5330 -9.5329 -9.5243 -9.5243 -9.4760 -9.4760 -3.4966 -3.4952 -3.4952 -3.4916 -2.9341 -2.9289 -2.9289 -2.9170 -2.7973 -2.7973 -2.5368 -2.5368 -2.5291 -2.5130 -2.4956 -2.4956 -1.9122 -1.9122 -1.7082 -1.6929 -1.6929 -1.6851 -1.6643 -1.6643 -1.2415 -1.2359 -1.2359 -1.2087 -1.2087 -1.2026 -1.0730 -1.0730 -0.9994 -0.9604 -0.9604 -0.9576 -0.7371 -0.7371 -0.6693 -0.6438 -0.6416 -0.6416 -0.4727 -0.4628 -0.4628 -0.4550 -0.4267 -0.4267 8.8275 8.8275 8.8306 8.8328 9.9351 9.9351 10.1650 10.1650 10.1678 10.1702 10.7404 10.7404 10.7424 10.7435 11.1303 11.1303 11.3415 11.3415 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1974 ( 22740 PWs) bands (ev): -95.8683 -95.8683 -95.8683 -95.8683 -40.6489 -40.6489 -40.6489 -40.6489 -26.1124 -26.1124 -26.1079 -26.1079 -20.4687 -20.4686 -20.4685 -20.4685 -20.0921 -20.0921 -20.0916 -20.0916 -19.9793 -19.9793 -19.9708 -19.9708 -19.9213 -19.9212 -19.9209 -19.9209 -9.8155 -9.8154 -9.7822 -9.7821 -9.5783 -9.5782 -9.5355 -9.5354 -9.5131 -9.5131 -9.4876 -9.4876 -3.5027 -3.5018 -3.4909 -3.4900 -2.9485 -2.9462 -2.9371 -2.9323 -2.7346 -2.7345 -2.5857 -2.5856 -2.5349 -2.5202 -2.4959 -2.4784 -1.8593 -1.8520 -1.7420 -1.7337 -1.6607 -1.6453 -1.6020 -1.5947 -1.3629 -1.3531 -1.3393 -1.3367 -1.1653 -1.1626 -1.0934 -1.0873 -0.9684 -0.9449 -0.9212 -0.9021 -0.6720 -0.6659 -0.6601 -0.6451 -0.5950 -0.5837 -0.5144 -0.5097 -0.4758 -0.4676 -0.4608 -0.4563 8.8156 8.8191 8.8244 8.8282 10.0440 10.0506 10.0706 10.0765 10.1436 10.1444 10.6819 10.6834 10.9583 10.9585 11.1322 11.1340 11.5229 11.5247 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.0000 ( 22732 PWs) bands (ev): -95.8683 -95.8683 -95.8683 -95.8683 -40.6489 -40.6489 -40.6489 -40.6489 -26.1150 -26.1150 -26.1061 -26.1061 -20.4907 -20.4907 -20.4557 -20.4557 -20.1088 -20.1088 -20.0730 -20.0730 -19.9728 -19.9728 -19.9615 -19.9615 -19.9246 -19.9246 -19.9215 -19.9215 -9.8167 -9.8148 -9.7826 -9.7811 -9.5746 -9.5743 -9.5395 -9.5389 -9.5235 -9.5227 -9.4776 -9.4768 -3.5680 -3.5664 -3.4346 -3.4322 -2.9922 -2.9868 -2.9030 -2.8971 -2.7948 -2.7842 -2.6391 -2.6305 -2.5898 -2.5858 -2.4449 -2.4391 -1.8339 -1.8270 -1.6932 -1.6855 -1.6623 -1.6461 -1.5871 -1.5831 -1.3240 -1.3142 -1.2816 -1.2724 -1.1466 -1.1348 -1.0778 -1.0538 -0.9959 -0.9664 -0.9396 -0.9202 -0.7618 -0.7581 -0.6483 -0.6408 -0.6186 -0.6086 -0.4992 -0.4927 -0.4732 -0.4649 -0.4269 -0.4226 8.3661 8.3670 8.9616 8.9627 9.8072 9.8078 10.1129 10.1140 10.4253 10.4275 10.6710 10.6720 10.8937 10.8960 11.3651 11.3676 11.5330 11.5356 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1974 ( 22729 PWs) bands (ev): -95.8683 -95.8683 -95.8683 -95.8683 -40.6489 -40.6489 -40.6489 -40.6489 -26.1128 -26.1128 -26.1083 -26.1083 -20.4825 -20.4825 -20.4651 -20.4651 -20.0993 -20.0992 -20.0814 -20.0814 -19.9702 -19.9702 -19.9645 -19.9645 -19.9236 -19.9236 -19.9220 -19.9220 -9.8115 -9.8102 -9.7872 -9.7861 -9.5716 -9.5714 -9.5422 -9.5419 -9.5126 -9.5119 -9.4890 -9.4882 -3.5400 -3.5390 -3.4726 -3.4717 -2.9869 -2.9818 -2.9417 -2.9389 -2.7515 -2.7473 -2.6719 -2.6662 -2.5411 -2.5324 -2.4438 -2.4341 -1.7914 -1.7854 -1.7118 -1.7077 -1.6429 -1.6323 -1.5431 -1.5367 -1.4282 -1.4176 -1.3243 -1.3196 -1.1442 -1.1413 -1.0984 -1.0928 -0.9679 -0.9553 -0.9216 -0.9117 -0.6985 -0.6902 -0.6232 -0.6183 -0.5970 -0.5876 -0.5256 -0.5102 -0.4860 -0.4778 -0.4519 -0.4468 8.5024 8.5030 8.8049 8.8053 9.7684 9.7695 9.9299 9.9309 10.6811 10.6822 10.8053 10.8061 11.0072 11.0085 11.2447 11.2456 11.4142 11.4163 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0687 ev ! total energy = -597.74019595 Ry Harris-Foulkes estimate = -597.74019595 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -361.09530998 Ry hartree contribution = 210.81004739 Ry xc contribution = -119.01101819 Ry ewald contribution = -328.44391518 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KLiBeF4.save init_run : 12.10s CPU 7.61s WALL ( 1 calls) electrons : 191.37s CPU 127.69s WALL ( 1 calls) Called by init_run: wfcinit : 8.82s CPU 4.70s WALL ( 1 calls) potinit : 0.52s CPU 0.92s WALL ( 1 calls) Called by electrons: c_bands : 138.21s CPU 97.97s WALL ( 9 calls) sum_band : 44.52s CPU 24.41s WALL ( 9 calls) v_of_rho : 0.84s CPU 0.46s WALL ( 10 calls) v_h : 0.08s CPU 0.04s WALL ( 10 calls) v_xc : 0.76s CPU 0.42s WALL ( 10 calls) newd : 7.27s CPU 4.59s WALL ( 10 calls) mix_rho : 0.60s CPU 0.34s WALL ( 9 calls) Called by c_bands: init_us_2 : 1.06s CPU 0.56s WALL ( 304 calls) cegterg : 130.00s CPU 93.61s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.76s CPU 0.90s WALL ( 144 calls) addusdens : 6.04s CPU 4.10s WALL ( 9 calls) Called by *egterg: h_psi : 85.80s CPU 55.75s WALL ( 704 calls) s_psi : 7.81s CPU 5.23s WALL ( 704 calls) g_psi : 0.36s CPU 0.22s WALL ( 544 calls) cdiaghg : 15.68s CPU 14.87s WALL ( 688 calls) cegterg:over : 6.04s CPU 6.02s WALL ( 544 calls) cegterg:upda : 9.02s CPU 7.03s WALL ( 544 calls) cegterg:last : 1.95s CPU 1.94s WALL ( 144 calls) cdiaghg:chol : 0.90s CPU 0.89s WALL ( 688 calls) cdiaghg:inve : 0.71s CPU 0.64s WALL ( 688 calls) cdiaghg:para : 1.15s CPU 1.16s WALL ( 1376 calls) Called by h_psi: h_psi:vloc : 66.22s CPU 42.75s WALL ( 704 calls) h_psi:vnl : 18.34s CPU 12.31s WALL ( 704 calls) add_vuspsi : 8.70s CPU 5.69s WALL ( 704 calls) General routines calbec : 14.75s CPU 9.21s WALL ( 848 calls) fft : 1.75s CPU 0.94s WALL ( 294 calls) ffts : 0.12s CPU 0.07s WALL ( 76 calls) fftw : 70.08s CPU 43.18s WALL ( 203180 calls) interpolate : 0.46s CPU 0.25s WALL ( 76 calls) Parallel routines fft_scatter : 38.98s CPU 24.69s WALL ( 203550 calls) PWSCF : 3m30.94s CPU 2m24.64s WALL This run was terminated on: 14:56:52 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=