Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59:35 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 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 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 87 55 15 3259 1626 242 Max 89 56 16 3261 1648 246 Sum 3169 1993 559 117373 58887 8801 bravais-lattice index = 14 lattice parameter (alat) = 12.0395 a.u. unit-cell volume = 1233.9879 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 12.039505 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 117373 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 58887 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 418, 86) NL pseudopotentials 0.59 Mb ( 209, 186) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3261) G-vector shells 0.01 Mb ( 712) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 418, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.49 Mb ( 186, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.96052, renormalised to 72.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 68.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 10.6 secs total energy = -535.33480214 Ry Harris-Foulkes estimate = -536.61097947 Ry estimated scf accuracy < 1.63889697 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 3.9 total cpu time spent up to now is 18.0 secs total energy = -534.98100493 Ry Harris-Foulkes estimate = -537.13150804 Ry estimated scf accuracy < 5.62981576 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-03, avg # of iterations = 3.5 total cpu time spent up to now is 24.6 secs total energy = -536.17813707 Ry Harris-Foulkes estimate = -536.21621908 Ry estimated scf accuracy < 0.11790713 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 4.4 total cpu time spent up to now is 30.5 secs total energy = -536.17362852 Ry Harris-Foulkes estimate = -536.18701246 Ry estimated scf accuracy < 0.02927719 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 5.8 total cpu time spent up to now is 37.7 secs total energy = -536.18026276 Ry Harris-Foulkes estimate = -536.18053887 Ry estimated scf accuracy < 0.00075813 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.05E-06, avg # of iterations = 6.4 total cpu time spent up to now is 45.4 secs total energy = -536.18037037 Ry Harris-Foulkes estimate = -536.18040044 Ry estimated scf accuracy < 0.00004775 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-08, avg # of iterations = 3.2 total cpu time spent up to now is 51.3 secs total energy = -536.18038438 Ry Harris-Foulkes estimate = -536.18038688 Ry estimated scf accuracy < 0.00000464 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-09, avg # of iterations = 2.1 total cpu time spent up to now is 56.7 secs total energy = -536.18038569 Ry Harris-Foulkes estimate = -536.18038578 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-10, avg # of iterations = 2.4 total cpu time spent up to now is 62.1 secs total energy = -536.18038571 Ry Harris-Foulkes estimate = -536.18038572 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-11, avg # of iterations = 2.3 total cpu time spent up to now is 67.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -60.4706 -60.4706 -34.6990 -34.6990 -26.9959 -26.9959 -26.9959 -26.9959 -26.6023 -26.6023 -26.5939 -26.5939 -19.7496 -19.7496 -19.5615 -19.5615 -19.5615 -19.5615 -19.4584 -19.4584 -19.2771 -19.2771 -19.2771 -19.2771 -10.2803 -10.2803 -10.2347 -10.2347 -10.0165 -10.0165 -10.0165 -10.0165 -9.9674 -9.9674 -9.9674 -9.9674 -2.5082 -2.5082 -1.9405 -1.9405 -1.9405 -1.9405 -1.7963 -1.7963 -1.7963 -1.7963 -1.7599 -1.7599 -1.5278 -1.5278 -1.3348 -1.3348 -1.3348 -1.3348 -0.7444 -0.7444 -0.7444 -0.7444 -0.7162 -0.7162 -0.6521 -0.6521 -0.5589 -0.5589 -0.5589 -0.5589 -0.3756 -0.3756 -0.3446 -0.3446 -0.3446 -0.3446 5.8085 5.8085 5.8085 5.8085 5.9093 5.9093 6.1743 6.1743 8.8198 8.8198 8.8198 8.8198 9.5704 9.5706 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 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 0.2449 ( 7375 PWs) bands (ev): -60.4706 -60.4706 -34.6990 -34.6990 -26.9963 -26.9963 -26.9959 -26.9959 -26.6009 -26.6009 -26.5945 -26.5945 -19.7382 -19.7382 -19.5685 -19.5685 -19.5682 -19.5682 -19.4590 -19.4590 -19.2840 -19.2840 -19.2702 -19.2702 -10.2719 -10.2719 -10.2352 -10.2352 -10.0097 -10.0097 -10.0054 -10.0054 -9.9699 -9.9699 -9.9661 -9.9661 -2.4402 -2.4402 -1.9977 -1.9977 -1.9955 -1.9955 -1.7924 -1.7924 -1.7565 -1.7565 -1.7257 -1.7257 -1.5037 -1.5037 -1.3115 -1.3115 -1.2497 -1.2497 -0.7990 -0.7990 -0.7902 -0.7902 -0.7521 -0.7521 -0.7052 -0.7052 -0.6168 -0.6168 -0.5720 -0.5720 -0.4207 -0.4207 -0.3924 -0.3924 -0.3784 -0.3784 5.8219 5.8219 5.8277 5.8277 6.1914 6.1914 6.2652 6.2652 8.8614 8.8614 8.8647 8.8647 9.4321 9.4321 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 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 0.4899 ( 7357 PWs) bands (ev): -60.4706 -60.4706 -34.6990 -34.6990 -26.9970 -26.9970 -26.9958 -26.9958 -26.5984 -26.5984 -26.5959 -26.5959 -19.7175 -19.7175 -19.5786 -19.5786 -19.5785 -19.5785 -19.4647 -19.4647 -19.2939 -19.2939 -19.2598 -19.2598 -10.2543 -10.2543 -10.2404 -10.2404 -9.9939 -9.9939 -9.9829 -9.9829 -9.9786 -9.9786 -9.9683 -9.9683 -2.3191 -2.3191 -2.0680 -2.0680 -2.0676 -2.0676 -1.7611 -1.7611 -1.6724 -1.6724 -1.6408 -1.6408 -1.5463 -1.5463 -1.2223 -1.2223 -1.1430 -1.1430 -1.0136 -1.0136 -0.8982 -0.8982 -0.8824 -0.8824 -0.6489 -0.6489 -0.6334 -0.6334 -0.5844 -0.5844 -0.5140 -0.5140 -0.4878 -0.4878 -0.4432 -0.4432 5.8441 5.8441 5.8578 5.8578 6.2194 6.2194 7.1381 7.1381 8.5488 8.5488 8.9152 8.9152 8.9259 8.9259 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 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 0.2309-0.0816 ( 7375 PWs) bands (ev): -60.4706 -60.4706 -34.6990 -34.6990 -26.9963 -26.9963 -26.9959 -26.9959 -26.6009 -26.6009 -26.5945 -26.5945 -19.7382 -19.7382 -19.5685 -19.5685 -19.5682 -19.5682 -19.4590 -19.4590 -19.2840 -19.2840 -19.2702 -19.2702 -10.2719 -10.2719 -10.2352 -10.2352 -10.0097 -10.0097 -10.0054 -10.0054 -9.9699 -9.9699 -9.9661 -9.9661 -2.4402 -2.4402 -1.9977 -1.9977 -1.9955 -1.9955 -1.7924 -1.7924 -1.7565 -1.7565 -1.7257 -1.7257 -1.5037 -1.5037 -1.3115 -1.3115 -1.2497 -1.2497 -0.7990 -0.7990 -0.7902 -0.7902 -0.7521 -0.7521 -0.7052 -0.7052 -0.6168 -0.6168 -0.5720 -0.5720 -0.4207 -0.4207 -0.3924 -0.3924 -0.3784 -0.3784 5.8219 5.8219 5.8277 5.8277 6.1914 6.1914 6.2652 6.2652 8.8614 8.8614 8.8647 8.8647 9.4321 9.4321 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 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 0.2309 0.1633 ( 7407 PWs) bands (ev): -60.4706 -60.4706 -34.6991 -34.6991 -26.9965 -26.9965 -26.9960 -26.9960 -26.6005 -26.6005 -26.5947 -26.5947 -19.7348 -19.7348 -19.5801 -19.5801 -19.5609 -19.5609 -19.4585 -19.4585 -19.2782 -19.2782 -19.2769 -19.2769 -10.2699 -10.2699 -10.2349 -10.2349 -10.0109 -10.0109 -9.9991 -9.9991 -9.9708 -9.9708 -9.9645 -9.9645 -2.4227 -2.4227 -2.0722 -2.0722 -1.9419 -1.9419 -1.8348 -1.8348 -1.7250 -1.7250 -1.6963 -1.6963 -1.4722 -1.4722 -1.3021 -1.3021 -1.2517 -1.2517 -0.7935 -0.7935 -0.7811 -0.7811 -0.7564 -0.7564 -0.7525 -0.7525 -0.6399 -0.6399 -0.5959 -0.5959 -0.4518 -0.4518 -0.4256 -0.4256 -0.3556 -0.3556 5.8255 5.8255 5.8361 5.8361 6.1982 6.1982 6.3773 6.3773 8.7540 8.7540 8.9616 8.9616 9.4164 9.4164 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 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 0.2309 0.4082 ( 7394 PWs) bands (ev): -60.4706 -60.4706 -34.6991 -34.6991 -26.9970 -26.9970 -26.9961 -26.9961 -26.5986 -26.5986 -26.5957 -26.5957 -19.7174 -19.7174 -19.5920 -19.5920 -19.5676 -19.5676 -19.4605 -19.4605 -19.2877 -19.2877 -19.2682 -19.2682 -10.2569 -10.2569 -10.2372 -10.2372 -10.0004 -10.0004 -9.9808 -9.9808 -9.9760 -9.9760 -9.9638 -9.9638 -2.3264 -2.3264 -2.1369 -2.1369 -1.9974 -1.9974 -1.8337 -1.8337 -1.6570 -1.6570 -1.6196 -1.6196 -1.4529 -1.4529 -1.2535 -1.2535 -1.1655 -1.1655 -0.9518 -0.9518 -0.8956 -0.8956 -0.8039 -0.8039 -0.7218 -0.7218 -0.6889 -0.6889 -0.6244 -0.6244 -0.5378 -0.5378 -0.5089 -0.5089 -0.3949 -0.3949 5.8467 5.8467 5.8629 5.8629 6.2240 6.2240 7.0755 7.0755 8.6911 8.6911 9.0269 9.0269 9.0500 9.0500 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 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 0.2309-0.5715 ( 7383 PWs) bands (ev): -60.4706 -60.4706 -34.6990 -34.6990 -26.9971 -26.9971 -26.9961 -26.9961 -26.5975 -26.5975 -26.5964 -26.5964 -19.7092 -19.7092 -19.5903 -19.5903 -19.5783 -19.5783 -19.4618 -19.4618 -19.2911 -19.2911 -19.2644 -19.2644 -10.2465 -10.2465 -10.2434 -10.2434 -9.9878 -9.9878 -9.9850 -9.9850 -9.9718 -9.9718 -9.9672 -9.9672 -2.2621 -2.2621 -2.1461 -2.1461 -2.0649 -2.0649 -1.7481 -1.7481 -1.6934 -1.6934 -1.6170 -1.6170 -1.4610 -1.4610 -1.2175 -1.2175 -1.1283 -1.1283 -0.9819 -0.9819 -0.8986 -0.8986 -0.8867 -0.8867 -0.7323 -0.7323 -0.7148 -0.7148 -0.6172 -0.6172 -0.5438 -0.5438 -0.5026 -0.5026 -0.4682 -0.4682 5.8577 5.8577 5.8702 5.8702 6.2334 6.2334 7.6447 7.6447 8.3851 8.3851 8.8622 8.8622 8.9737 8.9737 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 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 0.2309-0.3266 ( 7359 PWs) bands (ev): -60.4706 -60.4706 -34.6990 -34.6990 -26.9967 -26.9967 -26.9960 -26.9960 -26.5993 -26.5993 -26.5953 -26.5953 -19.7235 -19.7235 -19.5788 -19.5788 -19.5749 -19.5749 -19.4597 -19.4597 -19.2880 -19.2880 -19.2669 -19.2669 -10.2612 -10.2612 -10.2368 -10.2368 -10.0016 -10.0016 -9.9898 -9.9898 -9.9745 -9.9745 -9.9646 -9.9646 -2.3512 -2.3512 -2.0647 -2.0647 -2.0514 -2.0514 -1.7915 -1.7915 -1.7076 -1.7076 -1.6664 -1.6664 -1.4597 -1.4597 -1.2947 -1.2947 -1.1630 -1.1630 -0.9336 -0.9336 -0.8145 -0.8145 -0.7995 -0.7995 -0.7200 -0.7200 -0.6835 -0.6835 -0.5997 -0.5997 -0.4890 -0.4890 -0.4525 -0.4525 -0.4160 -0.4160 5.8410 5.8410 5.8495 5.8495 6.2133 6.2133 6.7944 6.7944 8.8634 8.8634 8.8765 8.8765 9.3405 9.3405 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 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 0.4619-0.1633 ( 7357 PWs) bands (ev): -60.4706 -60.4706 -34.6990 -34.6990 -26.9970 -26.9970 -26.9958 -26.9958 -26.5984 -26.5984 -26.5959 -26.5959 -19.7175 -19.7175 -19.5786 -19.5786 -19.5785 -19.5785 -19.4647 -19.4647 -19.2939 -19.2939 -19.2598 -19.2598 -10.2543 -10.2543 -10.2404 -10.2404 -9.9939 -9.9939 -9.9829 -9.9829 -9.9786 -9.9786 -9.9683 -9.9683 -2.3191 -2.3191 -2.0680 -2.0680 -2.0676 -2.0676 -1.7611 -1.7611 -1.6724 -1.6724 -1.6408 -1.6408 -1.5463 -1.5463 -1.2223 -1.2223 -1.1430 -1.1430 -1.0136 -1.0136 -0.8982 -0.8982 -0.8824 -0.8824 -0.6489 -0.6489 -0.6334 -0.6334 -0.5844 -0.5844 -0.5140 -0.5140 -0.4878 -0.4878 -0.4432 -0.4432 5.8441 5.8441 5.8578 5.8578 6.2194 6.2194 7.1381 7.1381 8.5488 8.5488 8.9152 8.9152 8.9259 8.9259 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 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 0.4619 0.0816 ( 7394 PWs) bands (ev): -60.4706 -60.4706 -34.6991 -34.6991 -26.9970 -26.9970 -26.9961 -26.9961 -26.5986 -26.5986 -26.5957 -26.5957 -19.7174 -19.7174 -19.5920 -19.5920 -19.5676 -19.5676 -19.4605 -19.4605 -19.2877 -19.2877 -19.2682 -19.2682 -10.2569 -10.2569 -10.2372 -10.2372 -10.0004 -10.0004 -9.9808 -9.9808 -9.9760 -9.9760 -9.9638 -9.9638 -2.3264 -2.3264 -2.1369 -2.1369 -1.9974 -1.9974 -1.8337 -1.8337 -1.6570 -1.6570 -1.6196 -1.6196 -1.4529 -1.4529 -1.2535 -1.2535 -1.1655 -1.1655 -0.9518 -0.9518 -0.8956 -0.8956 -0.8039 -0.8039 -0.7218 -0.7218 -0.6889 -0.6889 -0.6244 -0.6244 -0.5378 -0.5378 -0.5089 -0.5089 -0.3949 -0.3949 5.8467 5.8467 5.8629 5.8629 6.2240 6.2240 7.0755 7.0755 8.6911 8.6911 9.0269 9.0269 9.0500 9.0500 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 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 0.4619 0.3266 ( 7375 PWs) bands (ev): -60.4706 -60.4706 -34.6990 -34.6990 -26.9973 -26.9973 -26.9960 -26.9960 -26.5978 -26.5978 -26.5960 -26.5960 -19.7108 -19.7108 -19.6055 -19.6055 -19.5598 -19.5598 -19.4608 -19.4608 -19.2800 -19.2800 -19.2787 -19.2787 -10.2537 -10.2537 -10.2356 -10.2356 -10.0017 -10.0017 -9.9761 -9.9761 -9.9695 -9.9695 -9.9598 -9.9598 -2.3549 -2.3549 -2.1335 -2.1335 -1.9443 -1.9443 -1.9115 -1.9115 -1.5728 -1.5728 -1.5413 -1.5413 -1.4026 -1.4026 -1.2456 -1.2456 -1.1738 -1.1738 -0.9712 -0.9712 -0.8899 -0.8899 -0.8683 -0.8683 -0.8227 -0.8227 -0.6850 -0.6850 -0.6381 -0.6381 -0.6190 -0.6190 -0.5843 -0.5843 -0.3615 -0.3615 5.8533 5.8533 5.8838 5.8838 6.2405 6.2405 7.4971 7.4971 8.4874 8.4874 8.8238 8.8238 9.1763 9.1763 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 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 0.4619-0.6532 ( 7338 PWs) bands (ev): -60.4706 -60.4706 -34.6989 -34.6989 -26.9972 -26.9972 -26.9961 -26.9961 -26.5972 -26.5972 -26.5963 -26.5963 -19.7048 -19.7048 -19.6059 -19.6059 -19.5671 -19.5671 -19.4603 -19.4603 -19.2832 -19.2832 -19.2752 -19.2752 -10.2480 -10.2480 -10.2385 -10.2385 -9.9952 -9.9952 -9.9798 -9.9798 -9.9644 -9.9644 -9.9620 -9.9620 -2.3156 -2.3156 -2.1391 -2.1391 -1.9952 -1.9952 -1.8695 -1.8695 -1.6087 -1.6087 -1.5452 -1.5452 -1.3861 -1.3861 -1.2115 -1.2115 -1.1563 -1.1563 -0.9528 -0.9528 -0.8981 -0.8981 -0.8718 -0.8718 -0.8477 -0.8477 -0.7473 -0.7473 -0.6353 -0.6353 -0.6211 -0.6211 -0.5909 -0.5909 -0.3982 -0.3982 5.8621 5.8621 5.8874 5.8874 6.2465 6.2465 8.1080 8.1080 8.3870 8.3870 8.5255 8.5255 9.1266 9.1266 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 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 0.4619-0.4082 ( 7383 PWs) bands (ev): -60.4706 -60.4706 -34.6990 -34.6990 -26.9971 -26.9971 -26.9961 -26.9961 -26.5975 -26.5975 -26.5964 -26.5964 -19.7092 -19.7092 -19.5903 -19.5903 -19.5783 -19.5783 -19.4618 -19.4618 -19.2911 -19.2911 -19.2644 -19.2644 -10.2465 -10.2465 -10.2434 -10.2434 -9.9878 -9.9878 -9.9850 -9.9850 -9.9718 -9.9718 -9.9672 -9.9672 -2.2621 -2.2621 -2.1461 -2.1461 -2.0649 -2.0649 -1.7481 -1.7481 -1.6934 -1.6934 -1.6170 -1.6170 -1.4610 -1.4610 -1.2175 -1.2175 -1.1283 -1.1283 -0.9819 -0.9819 -0.8986 -0.8986 -0.8867 -0.8867 -0.7323 -0.7323 -0.7148 -0.7148 -0.6172 -0.6172 -0.5438 -0.5438 -0.5026 -0.5026 -0.4682 -0.4682 5.8577 5.8577 5.8702 5.8702 6.2334 6.2334 7.6447 7.6447 8.3851 8.3851 8.8622 8.8622 8.9737 8.9737 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 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 = 0.2000 0.3464-0.2449 ( 7394 PWs) bands (ev): -60.4706 -60.4706 -34.6991 -34.6991 -26.9970 -26.9970 -26.9961 -26.9961 -26.5986 -26.5986 -26.5957 -26.5957 -19.7174 -19.7174 -19.5920 -19.5920 -19.5676 -19.5676 -19.4605 -19.4605 -19.2877 -19.2877 -19.2682 -19.2682 -10.2569 -10.2569 -10.2372 -10.2372 -10.0004 -10.0004 -9.9808 -9.9808 -9.9760 -9.9760 -9.9638 -9.9638 -2.3264 -2.3264 -2.1369 -2.1369 -1.9974 -1.9974 -1.8337 -1.8337 -1.6570 -1.6570 -1.6196 -1.6196 -1.4529 -1.4529 -1.2535 -1.2535 -1.1655 -1.1655 -0.9518 -0.9518 -0.8956 -0.8956 -0.8039 -0.8039 -0.7218 -0.7218 -0.6889 -0.6889 -0.6244 -0.6244 -0.5378 -0.5378 -0.5089 -0.5089 -0.3949 -0.3949 5.8467 5.8467 5.8629 5.8629 6.2240 6.2240 7.0755 7.0755 8.6911 8.6911 9.0269 9.0269 9.0500 9.0500 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 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 = 0.2000 0.3464-0.0000 ( 7359 PWs) bands (ev): -60.4706 -60.4706 -34.6990 -34.6990 -26.9967 -26.9967 -26.9960 -26.9960 -26.5993 -26.5993 -26.5953 -26.5953 -19.7235 -19.7235 -19.5788 -19.5788 -19.5749 -19.5749 -19.4597 -19.4597 -19.2880 -19.2880 -19.2669 -19.2669 -10.2612 -10.2612 -10.2368 -10.2368 -10.0016 -10.0016 -9.9898 -9.9898 -9.9745 -9.9745 -9.9646 -9.9646 -2.3512 -2.3512 -2.0647 -2.0647 -2.0514 -2.0514 -1.7915 -1.7915 -1.7076 -1.7076 -1.6664 -1.6664 -1.4597 -1.4597 -1.2947 -1.2947 -1.1630 -1.1630 -0.9336 -0.9336 -0.8145 -0.8145 -0.7995 -0.7995 -0.7200 -0.7200 -0.6835 -0.6835 -0.5997 -0.5997 -0.4890 -0.4890 -0.4525 -0.4525 -0.4160 -0.4160 5.8410 5.8410 5.8495 5.8495 6.2133 6.2133 6.7944 6.7944 8.8634 8.8634 8.8765 8.8765 9.3405 9.3406 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 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 = 0.2000 0.3464-0.7348 ( 7373 PWs) bands (ev): -60.4706 -60.4706 -34.6990 -34.6990 -26.9971 -26.9971 -26.9963 -26.9963 -26.5974 -26.5974 -26.5963 -26.5963 -19.7060 -19.7060 -19.6010 -19.6010 -19.5719 -19.5719 -19.4598 -19.4598 -19.2851 -19.2851 -19.2722 -19.2722 -10.2477 -10.2477 -10.2401 -10.2401 -9.9924 -9.9924 -9.9820 -9.9820 -9.9681 -9.9681 -9.9630 -9.9630 -2.2648 -2.2648 -2.1827 -2.1827 -2.0186 -2.0186 -1.8123 -1.8123 -1.6889 -1.6889 -1.5562 -1.5562 -1.3895 -1.3895 -1.2233 -1.2233 -1.1451 -1.1451 -0.9433 -0.9433 -0.8930 -0.8930 -0.8832 -0.8832 -0.7756 -0.7756 -0.7342 -0.7342 -0.6806 -0.6806 -0.6084 -0.6084 -0.5163 -0.5163 -0.4346 -0.4346 5.8628 5.8628 5.8792 5.8792 6.2416 6.2416 7.7973 7.7973 8.5678 8.5678 8.8659 8.8659 9.0530 9.0530 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 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 = 0.2000-0.5774 0.0816 ( 7383 PWs) bands (ev): -60.4706 -60.4706 -34.6990 -34.6990 -26.9971 -26.9971 -26.9961 -26.9961 -26.5975 -26.5975 -26.5964 -26.5964 -19.7092 -19.7092 -19.5903 -19.5903 -19.5783 -19.5783 -19.4618 -19.4618 -19.2911 -19.2911 -19.2644 -19.2644 -10.2465 -10.2465 -10.2434 -10.2434 -9.9878 -9.9878 -9.9850 -9.9850 -9.9718 -9.9718 -9.9672 -9.9672 -2.2621 -2.2621 -2.1461 -2.1461 -2.0649 -2.0649 -1.7481 -1.7481 -1.6934 -1.6934 -1.6170 -1.6170 -1.4610 -1.4610 -1.2175 -1.2175 -1.1283 -1.1283 -0.9819 -0.9819 -0.8986 -0.8986 -0.8867 -0.8867 -0.7323 -0.7323 -0.7148 -0.7148 -0.6172 -0.6172 -0.5438 -0.5438 -0.5026 -0.5026 -0.4682 -0.4682 5.8577 5.8577 5.8702 5.8702 6.2334 6.2334 7.6447 7.6447 8.3851 8.3851 8.8622 8.8622 8.9737 8.9737 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 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 = 0.2000-0.5774 0.5715 ( 7373 PWs) bands (ev): -60.4706 -60.4706 -34.6990 -34.6990 -26.9971 -26.9971 -26.9963 -26.9963 -26.5974 -26.5974 -26.5963 -26.5963 -19.7060 -19.7060 -19.6010 -19.6010 -19.5719 -19.5719 -19.4598 -19.4598 -19.2851 -19.2851 -19.2722 -19.2722 -10.2477 -10.2477 -10.2401 -10.2401 -9.9924 -9.9924 -9.9820 -9.9820 -9.9681 -9.9681 -9.9630 -9.9630 -2.2648 -2.2648 -2.1827 -2.1827 -2.0186 -2.0186 -1.8123 -1.8123 -1.6889 -1.6889 -1.5562 -1.5562 -1.3895 -1.3895 -1.2233 -1.2233 -1.1451 -1.1451 -0.9433 -0.9433 -0.8930 -0.8930 -0.8832 -0.8832 -0.7756 -0.7756 -0.7342 -0.7342 -0.6806 -0.6806 -0.6084 -0.6084 -0.5163 -0.5163 -0.4346 -0.4346 5.8628 5.8628 5.8792 5.8792 6.2416 6.2416 7.7973 7.7973 8.5678 8.5678 8.8659 8.8659 9.0530 9.0530 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 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 = 0.2000-0.5774-0.4082 ( 7338 PWs) bands (ev): -60.4706 -60.4706 -34.6989 -34.6989 -26.9972 -26.9972 -26.9961 -26.9961 -26.5972 -26.5972 -26.5963 -26.5963 -19.7048 -19.7048 -19.6059 -19.6059 -19.5671 -19.5671 -19.4603 -19.4603 -19.2832 -19.2832 -19.2752 -19.2752 -10.2480 -10.2480 -10.2385 -10.2385 -9.9952 -9.9952 -9.9798 -9.9798 -9.9644 -9.9644 -9.9620 -9.9620 -2.3156 -2.3156 -2.1391 -2.1391 -1.9952 -1.9952 -1.8695 -1.8695 -1.6087 -1.6087 -1.5452 -1.5452 -1.3861 -1.3861 -1.2115 -1.2115 -1.1563 -1.1563 -0.9528 -0.9528 -0.8981 -0.8981 -0.8718 -0.8718 -0.8477 -0.8477 -0.7473 -0.7473 -0.6353 -0.6353 -0.6211 -0.6211 -0.5909 -0.5909 -0.3982 -0.3982 5.8621 5.8621 5.8874 5.8874 6.2465 6.2465 8.1080 8.1080 8.3870 8.3870 8.5255 8.5255 9.1266 9.1266 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 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 0.8358 ev ! total energy = -536.18038572 Ry Harris-Foulkes estimate = -536.18038572 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -285.15385916 Ry hartree contribution = 170.68037912 Ry xc contribution = -121.34108973 Ry ewald contribution = -300.36581594 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K2HfF6.save init_run : 2.34s CPU 2.43s WALL ( 1 calls) electrons : 61.81s CPU 62.81s WALL ( 1 calls) Called by init_run: wfcinit : 1.85s CPU 1.87s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 51.84s CPU 52.65s WALL ( 10 calls) sum_band : 8.82s CPU 8.90s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 1.05s CPU 1.09s WALL ( 11 calls) mix_rho : 0.06s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.17s WALL ( 399 calls) cegterg : 50.14s CPU 50.69s WALL ( 190 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.81s WALL ( 190 calls) addusdens : 0.90s CPU 0.91s WALL ( 10 calls) Called by *egterg: h_psi : 33.85s CPU 34.15s WALL ( 939 calls) s_psi : 1.76s CPU 1.77s WALL ( 939 calls) g_psi : 0.06s CPU 0.07s WALL ( 730 calls) cdiaghg : 10.63s CPU 10.77s WALL ( 920 calls) cegterg:over : 1.73s CPU 1.77s WALL ( 730 calls) cegterg:upda : 1.64s CPU 1.64s WALL ( 730 calls) cegterg:last : 0.51s CPU 0.54s WALL ( 190 calls) cdiaghg:chol : 0.62s CPU 0.63s WALL ( 920 calls) cdiaghg:inve : 0.41s CPU 0.43s WALL ( 920 calls) cdiaghg:para : 0.80s CPU 0.79s WALL ( 1840 calls) Called by h_psi: h_psi:vloc : 29.91s CPU 30.22s WALL ( 939 calls) h_psi:vnl : 3.81s CPU 3.81s WALL ( 939 calls) add_vuspsi : 1.97s CPU 1.93s WALL ( 939 calls) General routines calbec : 2.51s CPU 2.58s WALL ( 1129 calls) fft : 0.16s CPU 0.14s WALL ( 325 calls) ffts : 0.02s CPU 0.03s WALL ( 84 calls) fftw : 33.60s CPU 33.89s WALL ( 203352 calls) interpolate : 0.07s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 10.34s CPU 10.58s WALL ( 203761 calls) PWSCF : 1m 8.22s CPU 1m11.88s WALL This run was terminated on: 18: 0:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=