Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:55:22 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 135 50 13 13685 3085 437 Max 137 51 14 13688 3130 446 Sum 9747 3633 983 985413 223565 31761 bravais-lattice index = 14 lattice parameter (alat) = 10.5108 a.u. unit-cell volume = 2270.1498 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 81.0000 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)= 10.510845 celldm(2)= 1.273799 celldm(3)= 1.608799 celldm(4)= 0.299873 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.273799 0.000000 ) a(3) = ( 0.000000 0.482436 1.534760 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.785053 -0.246773 ) b(3) = ( 0.000000 0.000000 0.651568 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 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 H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 1.00) Be 4.00 9.01220 Be( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2412180 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7673802 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.2412180 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7673802 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2171892), wk = 0.0333333 k( 3) = ( 0.0000000 0.1962632 -0.0616933), wk = 0.0333333 k( 4) = ( 0.0000000 0.1962632 0.1554959), wk = 0.0333333 k( 5) = ( 0.0000000 0.1962632 -0.2788825), wk = 0.0333333 k( 6) = ( 0.0000000 -0.3925265 0.1233866), wk = 0.0166667 k( 7) = ( 0.0000000 -0.3925265 0.3405758), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.2171892), wk = 0.0666667 k( 10) = ( 0.2000000 0.1962632 -0.0616933), wk = 0.0666667 k( 11) = ( 0.2000000 0.1962632 0.1554959), wk = 0.0666667 k( 12) = ( 0.2000000 0.1962632 -0.2788825), wk = 0.0666667 k( 13) = ( 0.2000000 -0.3925265 0.1233866), wk = 0.0333333 k( 14) = ( 0.2000000 -0.3925265 0.3405758), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.2171892), wk = 0.0666667 k( 17) = ( 0.4000000 0.1962632 -0.0616933), wk = 0.0666667 k( 18) = ( 0.4000000 0.1962632 0.1554959), wk = 0.0666667 k( 19) = ( 0.4000000 0.1962632 -0.2788825), wk = 0.0666667 k( 20) = ( 0.4000000 -0.3925265 0.1233866), wk = 0.0333333 k( 21) = ( 0.4000000 -0.3925265 0.3405758), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 11) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 12) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 13) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 18) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 19) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0666667 k( 20) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 985413 G-vectors FFT dimensions: ( 100, 125, 160) Smooth grid: 223565 G-vectors FFT dimensions: ( 64, 80, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 786, 76) NL pseudopotentials 1.30 Mb ( 393, 216) Each V/rho on FFT grid 0.57 Mb ( 37500) Each G-vector array 0.10 Mb ( 13686) G-vector shells 0.10 Mb ( 13390) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.65 Mb ( 786, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.50 Mb ( 216, 2, 76) Arrays for rho mixing 4.58 Mb ( 37500, 8) Initial potential from superposition of free atoms starting charge 63.92394, renormalised to 64.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 19.3 secs per-process dynamical memory: 87.0 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 50.5 secs total energy = -366.78152209 Ry Harris-Foulkes estimate = -367.55257116 Ry estimated scf accuracy < 1.56576764 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 2.1 total cpu time spent up to now is 77.1 secs total energy = -367.01572012 Ry Harris-Foulkes estimate = -367.01505406 Ry estimated scf accuracy < 0.01498373 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-05, avg # of iterations = 10.4 total cpu time spent up to now is 131.5 secs total energy = -367.02766035 Ry Harris-Foulkes estimate = -367.02736771 Ry estimated scf accuracy < 0.00215506 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 4.7 total cpu time spent up to now is 161.6 secs total energy = -367.02825060 Ry Harris-Foulkes estimate = -367.02808818 Ry estimated scf accuracy < 0.00021342 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-07, avg # of iterations = 3.0 total cpu time spent up to now is 189.1 secs total energy = -367.02829910 Ry Harris-Foulkes estimate = -367.02830053 Ry estimated scf accuracy < 0.00001410 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 2.0 total cpu time spent up to now is 215.8 secs total energy = -367.02830206 Ry Harris-Foulkes estimate = -367.02830198 Ry estimated scf accuracy < 0.00000108 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 3.5 total cpu time spent up to now is 246.1 secs total energy = -367.02830247 Ry Harris-Foulkes estimate = -367.02830244 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.7 total cpu time spent up to now is 275.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27909 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9412 -28.9412 -28.9379 -28.9379 -28.9361 -28.9361 -28.9337 -28.9337 -12.6509 -12.6509 -12.6427 -12.6427 -12.6312 -12.6312 -12.6001 -12.6001 -12.4000 -12.4000 -12.3998 -12.3998 -12.3837 -12.3837 -12.3719 -12.3719 -12.3452 -12.3452 -12.3407 -12.3407 -12.3324 -12.3324 -12.3259 -12.3259 -4.4163 -4.4163 -3.5931 -3.5931 -3.4839 -3.4839 -3.1671 -3.1671 -2.1201 -2.1201 -1.6173 -1.6173 -1.5956 -1.5956 -1.5679 -1.5679 -1.5235 -1.5235 -1.3151 -1.3151 -1.0636 -1.0636 -1.0159 -1.0159 2.2315 2.2315 3.6705 3.6705 4.1721 4.1721 4.4784 4.4784 5.3169 5.5446 5.5450 5.5530 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 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 0.2172 ( 27951 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9404 -28.9404 -28.9387 -28.9387 -28.9355 -28.9355 -28.9343 -28.9343 -12.6479 -12.6479 -12.6437 -12.6437 -12.6220 -12.6220 -12.6065 -12.6065 -12.3968 -12.3968 -12.3951 -12.3951 -12.3755 -12.3755 -12.3685 -12.3685 -12.3571 -12.3571 -12.3467 -12.3467 -12.3331 -12.3331 -12.3326 -12.3326 -4.2618 -4.2618 -3.8733 -3.8733 -3.4129 -3.4129 -3.2558 -3.2558 -1.7989 -1.7989 -1.6138 -1.6138 -1.5839 -1.5839 -1.5528 -1.5528 -1.5413 -1.5413 -1.3065 -1.3065 -1.1900 -1.1900 -1.0822 -1.0822 2.4907 2.4907 3.1654 3.1654 4.2988 4.2988 4.6898 4.6898 4.8756 4.8756 5.2960 5.2960 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 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 0.1963-0.0617 ( 27931 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9405 -28.9405 -28.9373 -28.9373 -28.9368 -28.9368 -28.9343 -28.9343 -12.6474 -12.6474 -12.6370 -12.6370 -12.6325 -12.6325 -12.6060 -12.6060 -12.3952 -12.3952 -12.3913 -12.3913 -12.3859 -12.3859 -12.3688 -12.3688 -12.3486 -12.3486 -12.3441 -12.3441 -12.3395 -12.3395 -12.3300 -12.3300 -4.2824 -4.2824 -3.6118 -3.6118 -3.5808 -3.5808 -3.2794 -3.2794 -1.9856 -1.9856 -1.5855 -1.5855 -1.5721 -1.5721 -1.5275 -1.5275 -1.5132 -1.5132 -1.3471 -1.3471 -1.1665 -1.1665 -1.0982 -1.0982 2.5162 2.5162 3.6765 3.6765 3.9171 3.9171 4.6547 4.6547 5.0108 5.0108 5.3701 5.3701 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 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 0.1963 0.1555 ( 27914 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9398 -28.9398 -28.9379 -28.9379 -28.9360 -28.9360 -28.9351 -28.9351 -12.6417 -12.6417 -12.6397 -12.6397 -12.6275 -12.6275 -12.6094 -12.6094 -12.3898 -12.3898 -12.3881 -12.3881 -12.3768 -12.3768 -12.3663 -12.3663 -12.3588 -12.3588 -12.3457 -12.3457 -12.3426 -12.3426 -12.3408 -12.3408 -4.2214 -4.2214 -3.6874 -3.6874 -3.4820 -3.4820 -3.4335 -3.4335 -1.9023 -1.9023 -1.5917 -1.5917 -1.5512 -1.5512 -1.5274 -1.5274 -1.5026 -1.5026 -1.3297 -1.3297 -1.1721 -1.1721 -1.1209 -1.1209 2.7694 2.7694 3.2598 3.2598 3.9027 3.9027 4.5442 4.5442 5.1103 5.1103 5.4677 5.4679 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 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 0.1963-0.2789 ( 27952 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9396 -28.9396 -28.9382 -28.9382 -28.9363 -28.9363 -28.9348 -28.9348 -12.6453 -12.6453 -12.6364 -12.6364 -12.6228 -12.6228 -12.6137 -12.6137 -12.3894 -12.3894 -12.3868 -12.3868 -12.3778 -12.3778 -12.3672 -12.3672 -12.3566 -12.3566 -12.3516 -12.3516 -12.3405 -12.3405 -12.3393 -12.3393 -4.0611 -4.0611 -3.9122 -3.9122 -3.5910 -3.5910 -3.3083 -3.3083 -1.6696 -1.6696 -1.5871 -1.5871 -1.5389 -1.5389 -1.4968 -1.4968 -1.4818 -1.4818 -1.4720 -1.4720 -1.2294 -1.2294 -1.1865 -1.1865 2.7104 2.7104 3.3651 3.3651 4.1407 4.1407 4.2093 4.2093 5.0837 5.0837 5.5198 5.5198 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 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 = 0.0000-0.3925 0.1234 ( 27960 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9389 -28.9389 -28.9384 -28.9384 -28.9360 -28.9360 -28.9357 -28.9357 -12.6413 -12.6413 -12.6378 -12.6378 -12.6232 -12.6232 -12.6184 -12.6184 -12.3904 -12.3904 -12.3877 -12.3877 -12.3715 -12.3715 -12.3684 -12.3684 -12.3604 -12.3604 -12.3530 -12.3530 -12.3424 -12.3424 -12.3337 -12.3337 -3.9904 -3.9904 -3.9025 -3.9025 -3.5230 -3.5230 -3.4290 -3.4290 -1.7910 -1.7910 -1.6455 -1.6455 -1.4782 -1.4782 -1.4556 -1.4556 -1.4321 -1.4321 -1.4171 -1.4171 -1.3452 -1.3452 -1.2100 -1.2100 3.1972 3.1972 3.2406 3.2406 3.7379 3.7379 4.3646 4.3646 5.2593 5.2593 5.5364 5.5364 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 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 = 0.0000-0.3925 0.3406 ( 27918 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9382 -28.9382 -28.9377 -28.9377 -28.9367 -28.9367 -28.9363 -28.9363 -12.6367 -12.6367 -12.6308 -12.6308 -12.6275 -12.6275 -12.6213 -12.6213 -12.3817 -12.3817 -12.3768 -12.3768 -12.3712 -12.3712 -12.3657 -12.3657 -12.3621 -12.3621 -12.3552 -12.3552 -12.3542 -12.3542 -12.3459 -12.3459 -3.9530 -3.9530 -3.7423 -3.7423 -3.7279 -3.7279 -3.4666 -3.4666 -1.8007 -1.8007 -1.6043 -1.6043 -1.4887 -1.4887 -1.4737 -1.4737 -1.4364 -1.4364 -1.3565 -1.3565 -1.2901 -1.2901 -1.2439 -1.2439 3.2648 3.2648 3.4578 3.4578 3.5522 3.5522 3.9707 3.9707 5.4687 5.4687 5.6624 5.6624 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 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 = 0.2000-0.0000-0.0000 ( 27934 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9407 -28.9407 -28.9375 -28.9375 -28.9365 -28.9365 -28.9341 -28.9341 -12.6491 -12.6491 -12.6397 -12.6397 -12.6327 -12.6327 -12.6050 -12.6050 -12.3973 -12.3973 -12.3959 -12.3959 -12.3847 -12.3847 -12.3720 -12.3720 -12.3478 -12.3478 -12.3443 -12.3443 -12.3386 -12.3386 -12.3291 -12.3291 -4.2825 -4.2825 -3.5601 -3.5601 -3.4683 -3.4683 -3.2145 -3.2145 -2.0276 -2.0276 -1.7559 -1.7559 -1.6087 -1.6087 -1.5902 -1.5902 -1.5124 -1.5124 -1.3452 -1.3452 -1.1893 -1.1893 -1.1161 -1.1161 2.4094 2.4094 3.6965 3.6965 3.9567 3.9567 4.6368 4.6368 4.9871 4.9871 5.5209 5.5209 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 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 = 0.2000-0.0000 0.2172 ( 27958 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9399 -28.9399 -28.9383 -28.9383 -28.9359 -28.9359 -28.9347 -28.9347 -12.6457 -12.6457 -12.6409 -12.6409 -12.6246 -12.6246 -12.6107 -12.6107 -12.3929 -12.3929 -12.3916 -12.3916 -12.3754 -12.3754 -12.3701 -12.3701 -12.3570 -12.3570 -12.3504 -12.3504 -12.3397 -12.3397 -12.3382 -12.3382 -4.1422 -4.1422 -3.7969 -3.7969 -3.4113 -3.4113 -3.2850 -3.2850 -1.7718 -1.7718 -1.7074 -1.7074 -1.6487 -1.6487 -1.5543 -1.5543 -1.5245 -1.5245 -1.3556 -1.3556 -1.2783 -1.2783 -1.1808 -1.1808 2.6416 2.6416 3.2459 3.2459 4.0228 4.0228 4.3310 4.3310 5.2247 5.2247 5.6055 5.6055 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 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 = 0.2000 0.1963-0.0617 ( 27942 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9401 -28.9401 -28.9371 -28.9371 -28.9370 -28.9370 -28.9346 -28.9346 -12.6466 -12.6466 -12.6370 -12.6370 -12.6333 -12.6333 -12.6107 -12.6107 -12.3965 -12.3965 -12.3898 -12.3898 -12.3872 -12.3872 -12.3671 -12.3671 -12.3570 -12.3570 -12.3436 -12.3436 -12.3404 -12.3404 -12.3284 -12.3284 -4.1552 -4.1552 -3.5632 -3.5632 -3.5516 -3.5516 -3.3084 -3.3084 -1.9045 -1.9045 -1.8020 -1.8020 -1.5997 -1.5997 -1.5644 -1.5644 -1.4761 -1.4761 -1.3823 -1.3823 -1.3160 -1.3160 -1.1197 -1.1197 2.6929 2.6929 3.7813 3.7813 3.8668 3.8668 4.5733 4.5733 5.1005 5.1005 5.2418 5.2418 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 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 = 0.2000 0.1963 0.1555 ( 27929 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9394 -28.9394 -28.9376 -28.9376 -28.9364 -28.9364 -28.9353 -28.9353 -12.6414 -12.6414 -12.6384 -12.6384 -12.6295 -12.6295 -12.6137 -12.6137 -12.3904 -12.3904 -12.3884 -12.3884 -12.3790 -12.3790 -12.3640 -12.3640 -12.3576 -12.3576 -12.3546 -12.3546 -12.3438 -12.3438 -12.3378 -12.3378 -4.1066 -4.1066 -3.6307 -3.6307 -3.4649 -3.4649 -3.4185 -3.4185 -1.8775 -1.8775 -1.7598 -1.7598 -1.6346 -1.6346 -1.5064 -1.5064 -1.4933 -1.4933 -1.3639 -1.3639 -1.2719 -1.2719 -1.1980 -1.1980 2.9175 2.9175 3.3754 3.3754 3.8590 3.8590 4.3290 4.3290 5.4423 5.4423 5.4883 5.4883 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 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 = 0.2000 0.1963-0.2789 ( 27949 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9392 -28.9392 -28.9379 -28.9379 -28.9366 -28.9366 -28.9351 -28.9351 -12.6440 -12.6440 -12.6360 -12.6360 -12.6256 -12.6256 -12.6173 -12.6173 -12.3902 -12.3902 -12.3866 -12.3866 -12.3758 -12.3758 -12.3691 -12.3691 -12.3631 -12.3631 -12.3503 -12.3503 -12.3424 -12.3424 -12.3381 -12.3381 -3.9525 -3.9525 -3.8375 -3.8375 -3.5416 -3.5416 -3.3363 -3.3363 -1.7407 -1.7407 -1.6818 -1.6818 -1.6190 -1.6190 -1.5574 -1.5574 -1.4949 -1.4949 -1.4297 -1.4297 -1.3121 -1.3121 -1.2214 -1.2214 2.8661 2.8661 3.4572 3.4572 3.9892 3.9892 4.1586 4.1586 5.2559 5.2559 5.4278 5.4278 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 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 = 0.2000-0.3925 0.1234 ( 27946 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9388 -28.9388 -28.9384 -28.9384 -28.9359 -28.9359 -28.9356 -28.9356 -12.6422 -12.6422 -12.6394 -12.6394 -12.6255 -12.6255 -12.6216 -12.6216 -12.3961 -12.3961 -12.3891 -12.3891 -12.3759 -12.3759 -12.3735 -12.3735 -12.3580 -12.3580 -12.3501 -12.3501 -12.3368 -12.3368 -12.3306 -12.3306 -3.8829 -3.8829 -3.8053 -3.8053 -3.5103 -3.5103 -3.4343 -3.4343 -1.7375 -1.7375 -1.7170 -1.7170 -1.7100 -1.7100 -1.5767 -1.5767 -1.4997 -1.4997 -1.4523 -1.4523 -1.3108 -1.3108 -1.1759 -1.1759 3.3383 3.3383 3.3766 3.3766 3.9327 3.9327 4.3534 4.3534 4.8202 4.8202 5.3497 5.3497 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 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 = 0.2000-0.3925 0.3406 ( 27950 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9381 -28.9381 -28.9377 -28.9377 -28.9366 -28.9366 -28.9363 -28.9363 -12.6378 -12.6378 -12.6330 -12.6330 -12.6291 -12.6291 -12.6240 -12.6240 -12.3891 -12.3891 -12.3798 -12.3798 -12.3784 -12.3784 -12.3717 -12.3717 -12.3586 -12.3586 -12.3497 -12.3497 -12.3478 -12.3478 -12.3406 -12.3406 -3.8577 -3.8577 -3.6872 -3.6872 -3.6557 -3.6557 -3.4541 -3.4541 -1.8060 -1.8060 -1.7707 -1.7707 -1.5975 -1.5975 -1.5326 -1.5326 -1.4366 -1.4366 -1.4256 -1.4256 -1.3422 -1.3422 -1.2286 -1.2286 3.3931 3.3931 3.5489 3.5489 3.7081 3.7081 4.0152 4.0152 5.0564 5.0564 5.6835 5.6836 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 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 = 0.4000-0.0000-0.0000 ( 27948 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9393 -28.9393 -28.9377 -28.9377 -28.9363 -28.9363 -28.9350 -28.9350 -12.6441 -12.6441 -12.6382 -12.6382 -12.6299 -12.6299 -12.6171 -12.6171 -12.3919 -12.3919 -12.3875 -12.3875 -12.3836 -12.3836 -12.3680 -12.3680 -12.3646 -12.3646 -12.3540 -12.3540 -12.3409 -12.3409 -12.3354 -12.3354 -3.9374 -3.9374 -3.5818 -3.5818 -3.4630 -3.4630 -3.3324 -3.3324 -1.8972 -1.8972 -1.8132 -1.8132 -1.6723 -1.6723 -1.6352 -1.6352 -1.5560 -1.5560 -1.4627 -1.4627 -1.3539 -1.3539 -1.2457 -1.2457 2.8764 2.8764 3.4527 3.4527 3.8201 3.8201 4.1343 4.1343 5.7025 5.7025 5.7679 5.7679 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 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 = 0.4000-0.0000 0.2172 ( 27964 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9386 -28.9386 -28.9371 -28.9371 -28.9371 -28.9371 -28.9357 -28.9357 -12.6397 -12.6397 -12.6332 -12.6332 -12.6311 -12.6311 -12.6212 -12.6212 -12.3837 -12.3837 -12.3810 -12.3810 -12.3768 -12.3768 -12.3691 -12.3691 -12.3642 -12.3642 -12.3555 -12.3555 -12.3533 -12.3533 -12.3477 -12.3477 -3.8378 -3.8378 -3.6084 -3.6084 -3.5228 -3.5228 -3.4021 -3.4021 -1.8307 -1.8307 -1.7022 -1.7022 -1.6904 -1.6904 -1.6513 -1.6513 -1.5289 -1.5289 -1.4345 -1.4345 -1.4094 -1.4094 -1.3109 -1.3109 3.0308 3.0308 3.4683 3.4683 3.5230 3.5230 3.8272 3.8272 5.6951 5.6951 5.9676 5.9676 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 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 = 0.4000 0.1963-0.0617 ( 27939 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9391 -28.9391 -28.9380 -28.9380 -28.9361 -28.9361 -28.9352 -28.9352 -12.6442 -12.6442 -12.6399 -12.6399 -12.6303 -12.6303 -12.6212 -12.6212 -12.3977 -12.3977 -12.3907 -12.3907 -12.3835 -12.3835 -12.3723 -12.3723 -12.3602 -12.3602 -12.3499 -12.3499 -12.3357 -12.3357 -12.3301 -12.3301 -3.8372 -3.8372 -3.5634 -3.5634 -3.4795 -3.4795 -3.3857 -3.3857 -2.0391 -2.0391 -1.8552 -1.8552 -1.7171 -1.7171 -1.5831 -1.5831 -1.5436 -1.5436 -1.4843 -1.4843 -1.3164 -1.3164 -1.2182 -1.2182 3.1360 3.1360 3.6007 3.6007 3.9642 3.9642 4.2391 4.2391 4.8948 4.8948 5.1389 5.1389 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 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 = 0.4000 0.1963 0.1555 ( 27949 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9384 -28.9384 -28.9372 -28.9372 -28.9368 -28.9368 -28.9360 -28.9360 -12.6396 -12.6396 -12.6355 -12.6355 -12.6320 -12.6320 -12.6235 -12.6235 -12.3930 -12.3930 -12.3838 -12.3838 -12.3822 -12.3822 -12.3717 -12.3717 -12.3580 -12.3580 -12.3490 -12.3490 -12.3473 -12.3473 -12.3409 -12.3409 -3.8178 -3.8178 -3.5424 -3.5424 -3.5018 -3.5018 -3.4198 -3.4198 -1.8888 -1.8888 -1.8355 -1.8355 -1.7811 -1.7811 -1.6850 -1.6850 -1.4848 -1.4848 -1.4339 -1.4339 -1.3591 -1.3591 -1.2796 -1.2796 3.2733 3.2733 3.6137 3.6137 3.6779 3.6779 3.9744 3.9744 5.4473 5.4473 5.7073 5.7073 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 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 = 0.4000 0.1963-0.2789 ( 27952 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9383 -28.9383 -28.9373 -28.9373 -28.9369 -28.9369 -28.9359 -28.9359 -12.6399 -12.6399 -12.6343 -12.6343 -12.6313 -12.6313 -12.6255 -12.6255 -12.3887 -12.3887 -12.3845 -12.3845 -12.3816 -12.3816 -12.3745 -12.3745 -12.3615 -12.3615 -12.3506 -12.3506 -12.3454 -12.3454 -12.3388 -12.3388 -3.6948 -3.6948 -3.6512 -3.6512 -3.5086 -3.5086 -3.4500 -3.4500 -1.9850 -1.9850 -1.8983 -1.8983 -1.6585 -1.6585 -1.5481 -1.5481 -1.4972 -1.4972 -1.4512 -1.4512 -1.3705 -1.3705 -1.2930 -1.2930 3.2472 3.2472 3.6420 3.6420 3.6708 3.6708 3.9315 3.9315 5.1067 5.1067 5.3140 5.3140 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 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 = 0.4000-0.3925 0.1234 ( 27960 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9386 -28.9386 -28.9385 -28.9385 -28.9357 -28.9357 -28.9356 -28.9356 -12.6434 -12.6434 -12.6423 -12.6423 -12.6287 -12.6287 -12.6272 -12.6272 -12.3996 -12.3996 -12.3962 -12.3962 -12.3809 -12.3809 -12.3799 -12.3799 -12.3521 -12.3521 -12.3486 -12.3486 -12.3295 -12.3295 -12.3274 -12.3274 -3.6550 -3.6550 -3.6181 -3.6181 -3.4805 -3.4805 -3.4512 -3.4512 -2.0928 -2.0928 -2.0831 -2.0831 -1.6220 -1.6220 -1.5615 -1.5615 -1.5237 -1.5237 -1.4993 -1.4993 -1.2816 -1.2816 -1.2207 -1.2207 3.6133 3.6133 3.6301 3.6301 4.1755 4.1755 4.2814 4.2814 4.5022 4.5022 4.6868 4.6868 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 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 = 0.4000-0.3925 0.3406 ( 27988 PWs) bands (ev): -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -97.8763 -28.9379 -28.9379 -28.9377 -28.9377 -28.9365 -28.9365 -28.9363 -28.9363 -12.6394 -12.6394 -12.6370 -12.6370 -12.6312 -12.6312 -12.6290 -12.6290 -12.3943 -12.3943 -12.3882 -12.3882 -12.3844 -12.3844 -12.3796 -12.3796 -12.3512 -12.3512 -12.3465 -12.3465 -12.3399 -12.3399 -12.3361 -12.3361 -3.6460 -3.6460 -3.5666 -3.5666 -3.5437 -3.5437 -3.4647 -3.4647 -2.0221 -2.0221 -1.9270 -1.9270 -1.7810 -1.7810 -1.6752 -1.6752 -1.4561 -1.4561 -1.4203 -1.4203 -1.3320 -1.3320 -1.2720 -1.2720 3.6418 3.6418 3.7038 3.7038 3.9437 3.9437 4.0438 4.0438 4.8626 4.8626 5.1421 5.1421 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 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 -0.4988 ev ! total energy = -367.02830250 Ry Harris-Foulkes estimate = -367.02830250 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -221.91538601 Ry hartree contribution = 104.11664324 Ry xc contribution = -76.33544147 Ry ewald contribution = -172.89411826 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KBeH3.save init_run : 16.84s CPU 17.12s WALL ( 1 calls) electrons : 252.99s CPU 256.39s WALL ( 1 calls) Called by init_run: wfcinit : 14.03s CPU 14.13s WALL ( 1 calls) potinit : 0.46s CPU 0.47s WALL ( 1 calls) Called by electrons: c_bands : 214.97s CPU 215.90s WALL ( 8 calls) sum_band : 34.60s CPU 35.92s WALL ( 8 calls) v_of_rho : 0.65s CPU 0.65s WALL ( 9 calls) v_h : 0.06s CPU 0.06s WALL ( 9 calls) v_xc : 0.59s CPU 0.59s WALL ( 9 calls) newd : 2.19s CPU 3.44s WALL ( 9 calls) mix_rho : 0.41s CPU 0.42s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.30s WALL ( 357 calls) cegterg : 211.72s CPU 212.51s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.88s WALL ( 168 calls) addusdens : 1.90s CPU 3.05s WALL ( 8 calls) Called by *egterg: h_psi : 161.77s CPU 162.50s WALL ( 888 calls) s_psi : 2.70s CPU 2.67s WALL ( 888 calls) g_psi : 0.11s CPU 0.11s WALL ( 699 calls) cdiaghg : 45.79s CPU 45.89s WALL ( 867 calls) cegterg:over : 5.83s CPU 5.85s WALL ( 699 calls) cegterg:upda : 3.62s CPU 3.69s WALL ( 699 calls) cegterg:last : 1.27s CPU 1.26s WALL ( 168 calls) cdiaghg:chol : 1.81s CPU 1.80s WALL ( 867 calls) cdiaghg:inve : 1.36s CPU 1.38s WALL ( 867 calls) cdiaghg:para : 4.76s CPU 4.87s WALL ( 1734 calls) Called by h_psi: h_psi:vloc : 154.88s CPU 155.63s WALL ( 888 calls) h_psi:vnl : 6.68s CPU 6.65s WALL ( 888 calls) add_vuspsi : 2.74s CPU 2.78s WALL ( 888 calls) General routines calbec : 5.15s CPU 5.09s WALL ( 1056 calls) fft : 1.86s CPU 1.85s WALL ( 263 calls) ffts : 0.28s CPU 0.27s WALL ( 68 calls) fftw : 176.88s CPU 177.90s WALL ( 173420 calls) interpolate : 0.75s CPU 0.75s WALL ( 68 calls) Parallel routines fft_scatter : 148.26s CPU 148.86s WALL ( 173751 calls) PWSCF : 4m47.78s CPU 4m54.47s WALL This run was terminated on: 23: 0:16 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=