Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59:53 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 84 69 19 3053 2288 333 Max 85 70 20 3055 2303 337 Sum 3037 2515 691 109939 82675 12051 bravais-lattice index = 14 lattice parameter (alat) = 11.6400 a.u. unit-cell volume = 1115.1687 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 11.639970 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 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. # 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Y 11.00 88.90590 Y( 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: 109939 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 82675 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 592, 96) NL pseudopotentials 0.90 Mb ( 296, 200) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3055) G-vector shells 0.01 Mb ( 680) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.47 Mb ( 592, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.59 Mb ( 200, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.95198, renormalised to 80.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 75.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 14.1 secs total energy = -591.48735201 Ry Harris-Foulkes estimate = -592.51058540 Ry estimated scf accuracy < 1.35908139 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 3.4 total cpu time spent up to now is 23.1 secs total energy = -591.70875410 Ry Harris-Foulkes estimate = -592.58836785 Ry estimated scf accuracy < 1.90865575 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 3.0 total cpu time spent up to now is 31.1 secs total energy = -592.11425296 Ry Harris-Foulkes estimate = -592.12131671 Ry estimated scf accuracy < 0.01925062 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 6.4 total cpu time spent up to now is 42.2 secs total energy = -592.11924251 Ry Harris-Foulkes estimate = -592.11942010 Ry estimated scf accuracy < 0.00087432 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 5.2 total cpu time spent up to now is 52.3 secs total energy = -592.11941895 Ry Harris-Foulkes estimate = -592.11943149 Ry estimated scf accuracy < 0.00003750 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-08, avg # of iterations = 3.0 total cpu time spent up to now is 60.3 secs total energy = -592.11942759 Ry Harris-Foulkes estimate = -592.11942532 Ry estimated scf accuracy < 0.00000217 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 68.3 secs total energy = -592.11942800 Ry Harris-Foulkes estimate = -592.11942808 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-10, avg # of iterations = 2.1 total cpu time spent up to now is 75.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10369 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9077 -24.9077 -24.8937 -24.8937 -18.9875 -18.9875 -18.6136 -18.6136 -18.6136 -18.6136 -17.8410 -17.8410 -17.7450 -17.7450 -17.7450 -17.7450 -16.7745 -16.7745 -16.5133 -16.5133 -16.5133 -16.5133 -15.7400 -15.7400 -14.7761 -14.7761 -14.7761 -14.7761 -8.6181 -8.6181 -8.5473 -8.5473 -8.3566 -8.3566 -8.3566 -8.3566 -8.2805 -8.2805 -8.2805 -8.2805 -0.3623 -0.3623 -0.0134 -0.0134 -0.0134 -0.0134 0.0107 0.0107 0.0372 0.0372 0.0372 0.0372 0.5527 0.5527 0.6066 0.6066 0.6066 0.6066 1.0166 1.0166 1.0166 1.0166 1.0443 1.0443 1.2541 1.2541 1.3370 1.3370 1.3370 1.3370 1.4466 1.4466 1.4775 1.4775 1.4775 1.4775 8.0346 8.0346 10.1381 10.1381 10.1381 10.1381 10.1972 10.1972 10.9308 10.9308 10.9308 10.9308 11.5340 11.5342 11.5619 11.5619 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 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 0.2449 ( 10330 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9062 -24.9062 -24.8948 -24.8948 -18.9790 -18.9790 -18.6077 -18.6077 -18.5923 -18.5923 -17.8598 -17.8598 -17.8023 -17.8023 -17.7963 -17.7963 -16.7030 -16.7030 -16.4742 -16.4742 -16.4731 -16.4731 -15.7745 -15.7745 -14.7972 -14.7972 -14.7858 -14.7858 -8.6047 -8.6047 -8.5479 -8.5479 -8.3458 -8.3458 -8.3384 -8.3384 -8.2842 -8.2842 -8.2782 -8.2782 -0.2603 -0.2603 -0.0525 -0.0525 -0.0423 -0.0423 -0.0019 -0.0019 0.0656 0.0656 0.0665 0.0665 0.5128 0.5128 0.6814 0.6814 0.7049 0.7049 0.9459 0.9459 0.9526 0.9526 1.0643 1.0643 1.1094 1.1094 1.2624 1.2624 1.3034 1.3034 1.3940 1.3940 1.4251 1.4251 1.4327 1.4327 8.4387 8.4387 10.1743 10.1743 10.1746 10.1746 10.2345 10.2345 11.1260 11.1260 11.1263 11.1263 11.4846 11.4846 11.7303 11.7304 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 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 0.4899 ( 10311 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9025 -24.9025 -24.8980 -24.8980 -18.9651 -18.9651 -18.5953 -18.5953 -18.5530 -18.5530 -17.8953 -17.8953 -17.8824 -17.8824 -17.8800 -17.8800 -16.5855 -16.5855 -16.4118 -16.4118 -16.4117 -16.4117 -15.8407 -15.8407 -14.8324 -14.8324 -14.8019 -14.8019 -8.5769 -8.5769 -8.5554 -8.5554 -8.3211 -8.3211 -8.3024 -8.3024 -8.2974 -8.2974 -8.2803 -8.2803 -0.1539 -0.1539 -0.1381 -0.1381 -0.1230 -0.1230 0.1812 0.1812 0.2100 0.2100 0.2161 0.2161 0.3919 0.3919 0.6673 0.6673 0.6816 0.6816 0.6886 0.6886 0.9543 0.9543 0.9904 0.9904 1.1560 1.1560 1.2177 1.2177 1.2525 1.2525 1.2600 1.2600 1.3008 1.3008 1.3321 1.3321 9.4478 9.4478 10.2327 10.2327 10.2479 10.2479 10.3146 10.3146 10.6830 10.6830 11.6110 11.6110 11.6131 11.6131 11.9964 11.9965 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 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 0.2309-0.0816 ( 10330 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9062 -24.9062 -24.8948 -24.8948 -18.9790 -18.9790 -18.6077 -18.6077 -18.5923 -18.5923 -17.8598 -17.8598 -17.8023 -17.8023 -17.7963 -17.7963 -16.7030 -16.7030 -16.4742 -16.4742 -16.4731 -16.4731 -15.7745 -15.7745 -14.7972 -14.7972 -14.7858 -14.7858 -8.6047 -8.6047 -8.5479 -8.5479 -8.3458 -8.3458 -8.3384 -8.3384 -8.2842 -8.2842 -8.2782 -8.2782 -0.2603 -0.2603 -0.0525 -0.0525 -0.0423 -0.0423 -0.0019 -0.0019 0.0656 0.0656 0.0665 0.0665 0.5128 0.5128 0.6814 0.6814 0.7049 0.7049 0.9459 0.9459 0.9526 0.9526 1.0643 1.0643 1.1094 1.1094 1.2624 1.2624 1.3034 1.3034 1.3940 1.3940 1.4251 1.4251 1.4327 1.4327 8.4387 8.4387 10.1743 10.1743 10.1746 10.1746 10.2345 10.2345 11.1260 11.1260 11.1263 11.1263 11.4846 11.4846 11.7303 11.7304 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 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 0.2309 0.1633 ( 10333 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9059 -24.9059 -24.8950 -24.8950 -18.9806 -18.9806 -18.6159 -18.6159 -18.5879 -18.5879 -17.8859 -17.8859 -17.8101 -17.8101 -17.7439 -17.7439 -16.7231 -16.7231 -16.5128 -16.5128 -16.4366 -16.4366 -15.7700 -15.7700 -14.8034 -14.8034 -14.7757 -14.7757 -8.6012 -8.6012 -8.5474 -8.5474 -8.3463 -8.3463 -8.3295 -8.3295 -8.2845 -8.2845 -8.2767 -8.2767 -0.3049 -0.3049 -0.0758 -0.0758 -0.0711 -0.0711 0.0291 0.0291 0.0964 0.0964 0.1097 0.1097 0.6012 0.6012 0.6352 0.6352 0.7137 0.7137 0.9546 0.9546 0.9639 0.9639 0.9884 0.9884 1.1072 1.1072 1.2293 1.2293 1.2675 1.2675 1.3621 1.3621 1.3971 1.3971 1.4651 1.4651 8.5636 8.5636 10.1796 10.1796 10.1936 10.1936 10.2488 10.2488 11.1297 11.1297 11.1924 11.1924 11.5153 11.5153 11.8503 11.8505 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 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 0.2309 0.4082 ( 10337 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9034 -24.9034 -24.8971 -24.8971 -18.9754 -18.9754 -18.6085 -18.6085 -18.5798 -18.5798 -17.8911 -17.8911 -17.8367 -17.8367 -17.7974 -17.7974 -16.6522 -16.6522 -16.4732 -16.4732 -16.4504 -16.4504 -15.7875 -15.7875 -14.8124 -14.8124 -14.7878 -14.7878 -8.5808 -8.5808 -8.5505 -8.5505 -8.3291 -8.3291 -8.3005 -8.3005 -8.2917 -8.2917 -8.2754 -8.2754 -0.3435 -0.3435 -0.0985 -0.0985 -0.0455 -0.0455 0.0096 0.0096 0.2444 0.2444 0.2614 0.2614 0.5468 0.5468 0.6712 0.6712 0.7050 0.7050 0.8152 0.8152 0.9380 0.9380 0.9640 0.9640 1.0599 1.0599 1.1643 1.1643 1.1959 1.1959 1.2441 1.2441 1.3109 1.3109 1.4156 1.4156 9.3482 9.3482 10.2293 10.2293 10.2605 10.2605 10.3161 10.3161 11.2461 11.2461 11.3701 11.3701 11.5585 11.5585 11.8153 11.8153 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 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 0.2309-0.5715 ( 10319 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9006 -24.9006 -24.8997 -24.8997 -18.9707 -18.9707 -18.6045 -18.6045 -18.5667 -18.5667 -17.8944 -17.8944 -17.8822 -17.8822 -17.8149 -17.8149 -16.6056 -16.6056 -16.4787 -16.4787 -16.4115 -16.4115 -15.8091 -15.8091 -14.8229 -14.8229 -14.7944 -14.7944 -8.5645 -8.5645 -8.5599 -8.5599 -8.3096 -8.3096 -8.3055 -8.3055 -8.2867 -8.2867 -8.2798 -8.2798 -0.2988 -0.2988 -0.1264 -0.1264 -0.0788 -0.0788 0.1220 0.1220 0.2455 0.2455 0.2594 0.2594 0.5197 0.5197 0.6714 0.6714 0.7243 0.7243 0.7468 0.7468 0.9278 0.9278 0.9704 0.9704 1.0417 1.0417 1.1072 1.1072 1.2295 1.2295 1.2637 1.2637 1.2757 1.2757 1.3013 1.3013 10.0485 10.0485 10.2543 10.2543 10.2899 10.2899 10.3607 10.3607 10.5697 10.5697 11.5587 11.5587 11.7608 11.7608 11.9157 11.9157 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 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 0.2309-0.3266 ( 10335 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9042 -24.9042 -24.8965 -24.8965 -18.9731 -18.9731 -18.6085 -18.6085 -18.5690 -18.5690 -17.8912 -17.8912 -17.8817 -17.8817 -17.7758 -17.7758 -16.6651 -16.6651 -16.4652 -16.4652 -16.4118 -16.4118 -15.8033 -15.8033 -14.8197 -14.8197 -14.7868 -14.7868 -8.5875 -8.5875 -8.5500 -8.5500 -8.3320 -8.3320 -8.3143 -8.3143 -8.2901 -8.2901 -8.2763 -8.2763 -0.1985 -0.1985 -0.1218 -0.1218 -0.0832 -0.0832 -0.0180 -0.0180 0.1171 0.1171 0.2347 0.2347 0.5384 0.5384 0.6494 0.6494 0.7884 0.7884 0.8468 0.8468 0.9229 0.9229 0.9751 0.9751 1.0916 1.0916 1.1716 1.1716 1.2564 1.2564 1.2855 1.2855 1.3697 1.3697 1.3832 1.3832 9.0364 9.0364 10.2226 10.2226 10.2273 10.2273 10.2871 10.2871 11.3726 11.3726 11.4128 11.4128 11.5011 11.5011 11.5389 11.5389 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 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 0.4619-0.1633 ( 10311 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9025 -24.9025 -24.8980 -24.8980 -18.9651 -18.9651 -18.5953 -18.5953 -18.5530 -18.5530 -17.8953 -17.8953 -17.8824 -17.8824 -17.8800 -17.8800 -16.5855 -16.5855 -16.4118 -16.4118 -16.4117 -16.4117 -15.8407 -15.8407 -14.8324 -14.8324 -14.8019 -14.8019 -8.5769 -8.5769 -8.5554 -8.5554 -8.3211 -8.3211 -8.3024 -8.3024 -8.2974 -8.2974 -8.2803 -8.2803 -0.1539 -0.1539 -0.1381 -0.1381 -0.1230 -0.1230 0.1812 0.1812 0.2100 0.2100 0.2161 0.2161 0.3919 0.3919 0.6673 0.6673 0.6816 0.6816 0.6886 0.6886 0.9543 0.9543 0.9904 0.9904 1.1560 1.1560 1.2177 1.2177 1.2525 1.2525 1.2600 1.2600 1.3008 1.3008 1.3321 1.3321 9.4478 9.4478 10.2327 10.2327 10.2479 10.2479 10.3146 10.3146 10.6830 10.6830 11.6110 11.6110 11.6131 11.6131 11.9963 11.9964 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 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 0.4619 0.0816 ( 10337 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9034 -24.9034 -24.8971 -24.8971 -18.9754 -18.9754 -18.6085 -18.6085 -18.5798 -18.5798 -17.8911 -17.8911 -17.8367 -17.8367 -17.7974 -17.7974 -16.6522 -16.6522 -16.4732 -16.4732 -16.4504 -16.4504 -15.7875 -15.7875 -14.8124 -14.8124 -14.7878 -14.7878 -8.5808 -8.5808 -8.5505 -8.5505 -8.3291 -8.3291 -8.3005 -8.3005 -8.2917 -8.2917 -8.2754 -8.2754 -0.3435 -0.3435 -0.0985 -0.0985 -0.0455 -0.0455 0.0096 0.0096 0.2444 0.2444 0.2614 0.2614 0.5468 0.5468 0.6712 0.6712 0.7050 0.7050 0.8152 0.8152 0.9380 0.9380 0.9640 0.9640 1.0599 1.0599 1.1643 1.1643 1.1959 1.1959 1.2441 1.2441 1.3109 1.3109 1.4156 1.4156 9.3482 9.3482 10.2293 10.2293 10.2605 10.2605 10.3161 10.3161 11.2461 11.2461 11.3701 11.3701 11.5585 11.5585 11.8153 11.8153 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 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 0.4619 0.3266 ( 10346 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9031 -24.9031 -24.8971 -24.8971 -18.9872 -18.9872 -18.6196 -18.6196 -18.6112 -18.6112 -17.8648 -17.8648 -17.7698 -17.7698 -17.7421 -17.7421 -16.7019 -16.7019 -16.5458 -16.5458 -16.5120 -16.5120 -15.7335 -15.7335 -14.7881 -14.7881 -14.7751 -14.7751 -8.5754 -8.5754 -8.5479 -8.5479 -8.3296 -8.3296 -8.2903 -8.2903 -8.2831 -8.2831 -8.2707 -8.2707 -0.5280 -0.5280 -0.1926 -0.1926 0.0256 0.0256 0.1574 0.1574 0.3402 0.3402 0.3565 0.3565 0.5885 0.5885 0.6770 0.6770 0.6799 0.6799 0.8182 0.8182 0.8560 0.8560 0.9002 0.9002 1.0363 1.0363 1.0593 1.0593 1.0807 1.0807 1.2435 1.2435 1.3069 1.3069 1.4573 1.4573 9.7786 9.7786 10.2362 10.2362 10.3095 10.3095 10.3598 10.3598 11.0669 11.0669 11.4286 11.4286 11.6709 11.6709 12.0989 12.0989 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 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 0.4619-0.6532 ( 10341 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9016 -24.9016 -24.8985 -24.8985 -18.9843 -18.9843 -18.6183 -18.6183 -18.6036 -18.6036 -17.8699 -17.8699 -17.7966 -17.7966 -17.7524 -17.7524 -16.6568 -16.6568 -16.5806 -16.5806 -16.4727 -16.4727 -15.7447 -15.7447 -14.7918 -14.7918 -14.7815 -14.7815 -8.5667 -8.5667 -8.5522 -8.5522 -8.3194 -8.3194 -8.2960 -8.2960 -8.2754 -8.2754 -8.2737 -8.2737 -0.5027 -0.5027 -0.1420 -0.1420 -0.0387 -0.0387 0.2026 0.2026 0.2331 0.2331 0.3731 0.3731 0.6499 0.6499 0.6749 0.6749 0.7707 0.7707 0.8104 0.8104 0.8337 0.8337 0.8618 0.8618 0.9419 0.9419 1.1066 1.1066 1.1281 1.1281 1.1879 1.1879 1.2622 1.2622 1.4124 1.4124 10.2418 10.2418 10.2896 10.2896 10.3509 10.3509 10.4766 10.4766 10.9460 10.9460 11.1372 11.1372 11.7247 11.7247 11.9020 11.9020 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 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 0.4619-0.4082 ( 10319 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9006 -24.9006 -24.8997 -24.8997 -18.9707 -18.9707 -18.6045 -18.6045 -18.5667 -18.5667 -17.8944 -17.8944 -17.8822 -17.8822 -17.8149 -17.8149 -16.6056 -16.6056 -16.4787 -16.4787 -16.4115 -16.4115 -15.8091 -15.8091 -14.8229 -14.8229 -14.7944 -14.7944 -8.5645 -8.5645 -8.5599 -8.5599 -8.3096 -8.3096 -8.3055 -8.3055 -8.2867 -8.2867 -8.2798 -8.2798 -0.2988 -0.2988 -0.1264 -0.1264 -0.0788 -0.0788 0.1220 0.1220 0.2455 0.2455 0.2594 0.2594 0.5197 0.5197 0.6714 0.6714 0.7243 0.7243 0.7468 0.7468 0.9278 0.9278 0.9704 0.9704 1.0417 1.0417 1.1072 1.1072 1.2295 1.2295 1.2637 1.2637 1.2757 1.2757 1.3013 1.3013 10.0485 10.0485 10.2543 10.2543 10.2899 10.2899 10.3607 10.3607 10.5697 10.5697 11.5587 11.5587 11.7608 11.7608 11.9157 11.9157 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 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 = 0.2000 0.3464-0.2449 ( 10337 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9034 -24.9034 -24.8971 -24.8971 -18.9754 -18.9754 -18.6085 -18.6085 -18.5798 -18.5798 -17.8911 -17.8911 -17.8367 -17.8367 -17.7974 -17.7974 -16.6522 -16.6522 -16.4732 -16.4732 -16.4504 -16.4504 -15.7875 -15.7875 -14.8124 -14.8124 -14.7878 -14.7878 -8.5808 -8.5808 -8.5505 -8.5505 -8.3291 -8.3291 -8.3005 -8.3005 -8.2917 -8.2917 -8.2754 -8.2754 -0.3435 -0.3435 -0.0985 -0.0985 -0.0455 -0.0455 0.0096 0.0096 0.2444 0.2444 0.2614 0.2614 0.5468 0.5468 0.6712 0.6712 0.7050 0.7050 0.8152 0.8152 0.9380 0.9380 0.9640 0.9640 1.0599 1.0599 1.1643 1.1643 1.1959 1.1959 1.2441 1.2441 1.3109 1.3109 1.4156 1.4156 9.3482 9.3482 10.2293 10.2293 10.2605 10.2605 10.3161 10.3161 11.2461 11.2461 11.3701 11.3701 11.5585 11.5585 11.8153 11.8153 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 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 = 0.2000 0.3464-0.0000 ( 10335 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9042 -24.9042 -24.8965 -24.8965 -18.9731 -18.9731 -18.6085 -18.6085 -18.5690 -18.5690 -17.8912 -17.8912 -17.8817 -17.8817 -17.7758 -17.7758 -16.6651 -16.6651 -16.4652 -16.4652 -16.4118 -16.4118 -15.8033 -15.8033 -14.8197 -14.8197 -14.7868 -14.7868 -8.5875 -8.5875 -8.5500 -8.5500 -8.3320 -8.3320 -8.3143 -8.3143 -8.2901 -8.2901 -8.2763 -8.2763 -0.1985 -0.1985 -0.1218 -0.1218 -0.0832 -0.0832 -0.0180 -0.0180 0.1171 0.1171 0.2347 0.2347 0.5384 0.5384 0.6494 0.6494 0.7884 0.7884 0.8468 0.8468 0.9229 0.9229 0.9751 0.9751 1.0916 1.0916 1.1716 1.1716 1.2564 1.2564 1.2855 1.2855 1.3697 1.3697 1.3832 1.3832 9.0364 9.0364 10.2226 10.2226 10.2273 10.2273 10.2871 10.2871 11.3726 11.3726 11.4128 11.4128 11.5011 11.5011 11.5389 11.5389 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 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 = 0.2000 0.3464-0.7348 ( 10336 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9013 -24.9013 -24.8989 -24.8989 -18.9792 -18.9792 -18.6162 -18.6162 -18.5864 -18.5864 -17.8924 -17.8924 -17.8322 -17.8322 -17.7592 -17.7592 -16.6497 -16.6497 -16.5465 -16.5465 -16.4331 -16.4331 -15.7694 -15.7694 -14.8075 -14.8075 -14.7825 -14.7825 -8.5662 -8.5662 -8.5546 -8.5546 -8.3156 -8.3156 -8.2998 -8.2998 -8.2814 -8.2814 -8.2745 -8.2745 -0.4236 -0.4236 -0.1028 -0.1028 -0.0533 -0.0533 0.0633 0.0633 0.2385 0.2385 0.3485 0.3485 0.6361 0.6361 0.7098 0.7098 0.7549 0.7549 0.8067 0.8067 0.8181 0.8181 0.9364 0.9364 1.0162 1.0162 1.0463 1.0463 1.1709 1.1709 1.2241 1.2241 1.2572 1.2572 1.3699 1.3699 10.1068 10.1068 10.2637 10.2637 10.3344 10.3344 10.3976 10.3976 11.1954 11.1954 11.2729 11.2729 11.3757 11.3757 11.9138 11.9138 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 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 = 0.2000-0.5774 0.0816 ( 10319 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9006 -24.9006 -24.8997 -24.8997 -18.9707 -18.9707 -18.6045 -18.6045 -18.5667 -18.5667 -17.8944 -17.8944 -17.8822 -17.8822 -17.8149 -17.8149 -16.6056 -16.6056 -16.4787 -16.4787 -16.4115 -16.4115 -15.8091 -15.8091 -14.8229 -14.8229 -14.7944 -14.7944 -8.5645 -8.5645 -8.5599 -8.5599 -8.3096 -8.3096 -8.3055 -8.3055 -8.2867 -8.2867 -8.2798 -8.2798 -0.2988 -0.2988 -0.1264 -0.1264 -0.0788 -0.0788 0.1220 0.1220 0.2455 0.2455 0.2594 0.2594 0.5197 0.5197 0.6714 0.6714 0.7243 0.7243 0.7468 0.7468 0.9278 0.9278 0.9704 0.9704 1.0417 1.0417 1.1072 1.1072 1.2295 1.2295 1.2637 1.2637 1.2757 1.2757 1.3013 1.3013 10.0485 10.0485 10.2543 10.2543 10.2899 10.2899 10.3607 10.3607 10.5697 10.5697 11.5587 11.5587 11.7608 11.7608 11.9157 11.9157 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 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 = 0.2000-0.5774 0.5715 ( 10336 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9013 -24.9013 -24.8989 -24.8989 -18.9792 -18.9792 -18.6162 -18.6162 -18.5864 -18.5864 -17.8924 -17.8924 -17.8322 -17.8322 -17.7592 -17.7592 -16.6497 -16.6497 -16.5465 -16.5465 -16.4331 -16.4331 -15.7694 -15.7694 -14.8075 -14.8075 -14.7825 -14.7825 -8.5662 -8.5662 -8.5546 -8.5546 -8.3156 -8.3156 -8.2998 -8.2998 -8.2814 -8.2814 -8.2745 -8.2745 -0.4236 -0.4236 -0.1028 -0.1028 -0.0533 -0.0533 0.0633 0.0633 0.2385 0.2385 0.3485 0.3485 0.6361 0.6361 0.7098 0.7098 0.7549 0.7549 0.8067 0.8067 0.8181 0.8181 0.9364 0.9364 1.0162 1.0162 1.0463 1.0463 1.1709 1.1709 1.2241 1.2241 1.2572 1.2572 1.3699 1.3699 10.1068 10.1068 10.2637 10.2637 10.3344 10.3344 10.3976 10.3976 11.1954 11.1954 11.2729 11.2729 11.3757 11.3757 11.9138 11.9138 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 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 = 0.2000-0.5774-0.4082 ( 10341 PWs) bands (ev): -44.6295 -44.6295 -36.1264 -36.1264 -24.9016 -24.9016 -24.8985 -24.8985 -18.9843 -18.9843 -18.6183 -18.6183 -18.6036 -18.6036 -17.8699 -17.8699 -17.7966 -17.7966 -17.7524 -17.7524 -16.6568 -16.6568 -16.5806 -16.5806 -16.4727 -16.4727 -15.7447 -15.7447 -14.7918 -14.7918 -14.7815 -14.7815 -8.5667 -8.5667 -8.5522 -8.5522 -8.3194 -8.3194 -8.2960 -8.2960 -8.2754 -8.2754 -8.2737 -8.2737 -0.5027 -0.5027 -0.1420 -0.1420 -0.0387 -0.0387 0.2026 0.2026 0.2331 0.2331 0.3731 0.3731 0.6499 0.6499 0.6749 0.6749 0.7707 0.7707 0.8104 0.8104 0.8337 0.8337 0.8618 0.8618 0.9419 0.9419 1.1066 1.1066 1.1281 1.1281 1.1879 1.1879 1.2622 1.2622 1.4124 1.4124 10.2418 10.2418 10.2896 10.2896 10.3509 10.3509 10.4766 10.4766 10.9460 10.9460 11.1372 11.1372 11.7247 11.7247 11.9020 12.4142 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 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 5.3042 ev ! total energy = -592.11942803 Ry Harris-Foulkes estimate = -592.11942803 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -302.00055160 Ry hartree contribution = 188.96827735 Ry xc contribution = -113.50528655 Ry ewald contribution = -365.58186723 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2NaYF6.save init_run : 3.36s CPU 3.43s WALL ( 1 calls) electrons : 68.69s CPU 69.43s WALL ( 1 calls) Called by init_run: wfcinit : 2.65s CPU 2.66s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 58.64s CPU 59.25s WALL ( 8 calls) sum_band : 9.16s CPU 9.22s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 0.83s CPU 0.87s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 323 calls) cegterg : 56.62s CPU 57.02s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.71s WALL ( 152 calls) addusdens : 0.67s CPU 0.68s WALL ( 8 calls) Called by *egterg: h_psi : 38.65s CPU 38.83s WALL ( 734 calls) s_psi : 2.29s CPU 2.35s WALL ( 734 calls) g_psi : 0.08s CPU 0.09s WALL ( 563 calls) cdiaghg : 10.58s CPU 10.74s WALL ( 715 calls) cegterg:over : 2.42s CPU 2.44s WALL ( 563 calls) cegterg:upda : 2.13s CPU 2.11s WALL ( 563 calls) cegterg:last : 0.77s CPU 0.75s WALL ( 152 calls) cdiaghg:chol : 0.63s CPU 0.63s WALL ( 715 calls) cdiaghg:inve : 0.49s CPU 0.48s WALL ( 715 calls) cdiaghg:para : 0.84s CPU 0.83s WALL ( 1430 calls) Called by h_psi: h_psi:vloc : 33.84s CPU 34.04s WALL ( 734 calls) h_psi:vnl : 4.68s CPU 4.66s WALL ( 734 calls) add_vuspsi : 2.34s CPU 2.32s WALL ( 734 calls) General routines calbec : 3.13s CPU 3.15s WALL ( 886 calls) fft : 0.12s CPU 0.11s WALL ( 263 calls) ffts : 0.04s CPU 0.03s WALL ( 68 calls) fftw : 38.06s CPU 38.19s WALL ( 189776 calls) interpolate : 0.06s CPU 0.06s WALL ( 68 calls) Parallel routines fft_scatter : 11.52s CPU 11.56s WALL ( 190107 calls) PWSCF : 1m17.34s CPU 1m20.06s WALL This run was terminated on: 18: 1:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=