Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 0:37 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 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 112 57 16 4681 1690 254 Max 113 58 17 4685 1711 256 Sum 4033 2053 583 168615 61143 9185 bravais-lattice index = 14 lattice parameter (alat) = 12.0515 a.u. unit-cell volume = 1237.6894 (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 = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.051531 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 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. # 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Sc 11.00 44.95590 Sc( 1.00) Rb 9.00 85.46780 Rb( 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: 168615 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 61143 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 432, 96) NL pseudopotentials 0.73 Mb ( 216, 220) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 4682) G-vector shells 0.01 Mb ( 911) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.53 Mb ( 432, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.64 Mb ( 220, 2, 96) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 79.93291, renormalised to 80.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 70.3 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 13.6 secs total energy = -568.02469194 Ry Harris-Foulkes estimate = -569.16545053 Ry estimated scf accuracy < 1.48145172 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-03, avg # of iterations = 3.1 total cpu time spent up to now is 22.0 secs total energy = -568.16506003 Ry Harris-Foulkes estimate = -569.34584866 Ry estimated scf accuracy < 2.66709465 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-03, avg # of iterations = 4.9 total cpu time spent up to now is 30.5 secs total energy = -568.74680520 Ry Harris-Foulkes estimate = -568.77383371 Ry estimated scf accuracy < 0.05877170 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-05, avg # of iterations = 7.4 total cpu time spent up to now is 41.1 secs total energy = -568.75713098 Ry Harris-Foulkes estimate = -568.75882162 Ry estimated scf accuracy < 0.00513440 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-06, avg # of iterations = 5.4 total cpu time spent up to now is 50.6 secs total energy = -568.75820374 Ry Harris-Foulkes estimate = -568.75835532 Ry estimated scf accuracy < 0.00031400 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 4.4 total cpu time spent up to now is 58.3 secs total energy = -568.75825006 Ry Harris-Foulkes estimate = -568.75825224 Ry estimated scf accuracy < 0.00000903 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 4.1 total cpu time spent up to now is 66.5 secs total energy = -568.75825340 Ry Harris-Foulkes estimate = -568.75825351 Ry estimated scf accuracy < 0.00000067 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-10, avg # of iterations = 4.3 total cpu time spent up to now is 75.0 secs total energy = -568.75825361 Ry Harris-Foulkes estimate = -568.75825363 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 3.4 total cpu time spent up to now is 82.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7631 PWs) bands (ev): -43.6119 -43.6119 -23.6063 -23.6063 -22.9453 -22.9453 -22.4924 -22.4924 -22.4924 -22.4924 -21.4497 -21.4497 -21.4229 -21.4229 -17.8199 -17.8199 -17.6731 -17.6731 -17.6731 -17.6731 -17.2225 -17.2225 -17.1657 -17.1657 -17.1657 -17.1657 -7.3513 -7.3513 -7.0909 -7.0909 -7.0909 -7.0909 -6.2328 -6.2328 -6.0903 -6.0903 -5.3922 -5.3922 -5.3922 -5.3922 -5.2193 -5.2193 -5.2193 -5.2193 -0.2409 -0.2409 -0.0947 -0.0947 -0.0947 -0.0947 0.1252 0.1252 0.1524 0.1524 0.1524 0.1524 0.6375 0.6375 0.6615 0.6615 0.6615 0.6615 1.1131 1.1131 1.1131 1.1131 1.1408 1.1408 1.3448 1.3448 1.4135 1.4135 1.4135 1.4135 1.5704 1.5704 1.6012 1.6012 1.6012 1.6012 8.1941 8.1941 9.1766 9.1766 9.1766 9.1766 9.1984 9.1984 10.4934 10.4934 10.4934 10.4934 11.4163 11.4164 11.4177 11.4186 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 ( 7636 PWs) bands (ev): -43.6119 -43.6119 -23.6071 -23.6071 -22.9447 -22.9447 -22.4923 -22.4923 -22.4918 -22.4918 -21.4459 -21.4459 -21.4247 -21.4247 -17.8324 -17.8324 -17.6808 -17.6808 -17.6807 -17.6807 -17.2145 -17.2145 -17.1581 -17.1581 -17.1577 -17.1577 -7.3540 -7.3540 -7.0962 -7.0962 -7.0954 -7.0954 -6.2061 -6.2061 -6.0955 -6.0955 -5.3681 -5.3681 -5.3518 -5.3518 -5.2280 -5.2280 -5.2198 -5.2198 -0.1476 -0.1476 -0.0337 -0.0337 -0.0318 -0.0318 0.0981 0.0981 0.1482 0.1482 0.1613 0.1613 0.5600 0.5600 0.6331 0.6331 0.6438 0.6438 1.0655 1.0655 1.0777 1.0777 1.1474 1.1474 1.2400 1.2400 1.3243 1.3243 1.3565 1.3565 1.5364 1.5364 1.5650 1.5650 1.5729 1.5729 8.5909 8.5909 9.2143 9.2143 9.2178 9.2178 9.2394 9.2394 10.7131 10.7131 10.7170 10.7170 11.3664 11.3665 11.5589 11.5610 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 ( 7594 PWs) bands (ev): -43.6119 -43.6119 -23.6084 -23.6084 -22.9438 -22.9438 -22.4920 -22.4920 -22.4909 -22.4909 -21.4377 -21.4377 -21.4295 -21.4295 -17.8522 -17.8522 -17.6927 -17.6927 -17.6925 -17.6925 -17.2021 -17.2021 -17.1461 -17.1461 -17.1452 -17.1452 -7.3583 -7.3583 -7.1045 -7.1045 -7.1027 -7.1027 -6.1542 -6.1542 -6.1132 -6.1132 -5.3124 -5.3124 -5.2755 -5.2755 -5.2586 -5.2586 -5.2292 -5.2292 -0.0118 -0.0118 0.0833 0.0833 0.0901 0.0901 0.1093 0.1093 0.1732 0.1732 0.1803 0.1803 0.3840 0.3840 0.5942 0.5942 0.5970 0.5970 0.9854 0.9854 0.9905 0.9905 0.9965 0.9965 1.1895 1.1895 1.2259 1.2259 1.2651 1.2651 1.4759 1.4759 1.5045 1.5045 1.5233 1.5233 9.2735 9.2735 9.2761 9.2761 9.2989 9.2989 9.5754 9.5754 10.7154 10.7154 11.2184 11.2184 11.2295 11.2295 11.7853 11.7874 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 ( 7636 PWs) bands (ev): -43.6119 -43.6119 -23.6071 -23.6071 -22.9447 -22.9447 -22.4923 -22.4923 -22.4918 -22.4918 -21.4459 -21.4459 -21.4247 -21.4247 -17.8324 -17.8324 -17.6808 -17.6808 -17.6807 -17.6807 -17.2145 -17.2145 -17.1581 -17.1581 -17.1577 -17.1577 -7.3540 -7.3540 -7.0962 -7.0962 -7.0954 -7.0954 -6.2061 -6.2061 -6.0955 -6.0955 -5.3681 -5.3681 -5.3518 -5.3518 -5.2280 -5.2280 -5.2198 -5.2198 -0.1476 -0.1476 -0.0337 -0.0337 -0.0318 -0.0318 0.0981 0.0981 0.1482 0.1482 0.1613 0.1613 0.5600 0.5600 0.6331 0.6331 0.6438 0.6438 1.0655 1.0655 1.0777 1.0777 1.1474 1.1474 1.2400 1.2400 1.3243 1.3243 1.3565 1.3565 1.5364 1.5364 1.5650 1.5650 1.5729 1.5729 8.5909 8.5909 9.2143 9.2143 9.2178 9.2178 9.2394 9.2394 10.7131 10.7131 10.7170 10.7170 11.3664 11.3665 11.5589 11.5612 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 ( 7615 PWs) bands (ev): -43.6119 -43.6119 -23.6069 -23.6069 -22.9449 -22.9449 -22.4925 -22.4925 -22.4919 -22.4919 -21.4448 -21.4448 -21.4251 -21.4251 -17.8333 -17.8333 -17.6861 -17.6861 -17.6724 -17.6724 -17.2177 -17.2177 -17.1669 -17.1669 -17.1498 -17.1498 -7.3526 -7.3526 -7.0975 -7.0975 -7.0924 -7.0924 -6.1983 -6.1983 -6.0965 -6.0965 -5.3675 -5.3675 -5.3330 -5.3330 -5.2340 -5.2340 -5.2137 -5.2137 -0.2002 -0.2002 -0.0958 -0.0958 0.0471 0.0471 0.0868 0.0868 0.1682 0.1682 0.1764 0.1764 0.5423 0.5423 0.6355 0.6355 0.6439 0.6439 1.0772 1.0772 1.0858 1.0858 1.1100 1.1100 1.1534 1.1534 1.3527 1.3527 1.3924 1.3924 1.5101 1.5101 1.5347 1.5347 1.5902 1.5902 8.7093 8.7093 9.1958 9.1958 9.2452 9.2452 9.2626 9.2626 10.7388 10.7388 10.7638 10.7638 11.2868 11.2869 11.6766 11.6772 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 ( 7617 PWs) bands (ev): -43.6119 -43.6119 -23.6072 -23.6072 -22.9446 -22.9446 -22.4925 -22.4925 -22.4919 -22.4919 -21.4386 -21.4386 -21.4282 -21.4282 -17.8449 -17.8449 -17.6887 -17.6887 -17.6799 -17.6799 -17.2117 -17.2117 -17.1595 -17.1595 -17.1485 -17.1485 -7.3526 -7.3526 -7.0984 -7.0984 -7.0972 -7.0972 -6.1588 -6.1588 -6.1066 -6.1066 -5.3298 -5.3298 -5.2701 -5.2701 -5.2516 -5.2516 -5.2150 -5.2150 -0.1196 -0.1196 -0.0399 -0.0399 -0.0037 -0.0037 0.0783 0.0783 0.1697 0.1697 0.1921 0.1921 0.4928 0.4928 0.6177 0.6177 0.6226 0.6226 1.0022 1.0022 1.0280 1.0280 1.0925 1.0925 1.1366 1.1366 1.2715 1.2715 1.3197 1.3197 1.4465 1.4465 1.4718 1.4718 1.5581 1.5581 9.2375 9.2375 9.2952 9.2952 9.3131 9.3131 9.4552 9.4552 10.8843 10.8843 11.1120 11.1120 11.1890 11.1890 11.5051 11.5051 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 ( 7621 PWs) bands (ev): -43.6119 -43.6119 -23.6076 -23.6076 -22.9443 -22.9443 -22.4927 -22.4927 -22.4914 -22.4914 -21.4341 -21.4341 -21.4317 -21.4317 -17.8517 -17.8517 -17.6923 -17.6923 -17.6841 -17.6841 -17.2073 -17.2073 -17.1538 -17.1538 -17.1463 -17.1463 -7.3541 -7.3541 -7.1043 -7.1043 -7.0962 -7.0962 -6.1347 -6.1347 -6.1194 -6.1194 -5.2922 -5.2922 -5.2791 -5.2791 -5.2400 -5.2400 -5.2241 -5.2241 -0.0832 -0.0832 0.0074 0.0074 0.0804 0.0804 0.0969 0.0969 0.1141 0.1141 0.1846 0.1846 0.4409 0.4409 0.5950 0.5950 0.6084 0.6084 0.9914 0.9914 1.0010 1.0010 1.0552 1.0552 1.1501 1.1501 1.2238 1.2238 1.2620 1.2620 1.4428 1.4428 1.4739 1.4739 1.5074 1.5074 9.2835 9.2835 9.3001 9.3001 9.3208 9.3208 10.1303 10.1303 10.4793 10.4793 11.0860 11.0860 11.4588 11.4588 11.6617 11.6617 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 ( 7626 PWs) bands (ev): -43.6119 -43.6119 -23.6076 -23.6076 -22.9444 -22.9444 -22.4925 -22.4925 -22.4913 -22.4913 -21.4408 -21.4408 -21.4272 -21.4272 -17.8442 -17.8442 -17.6929 -17.6929 -17.6786 -17.6786 -17.2112 -17.2112 -17.1578 -17.1578 -17.1453 -17.1453 -7.3550 -7.3550 -7.1033 -7.1033 -7.0949 -7.0949 -6.1731 -6.1731 -6.1033 -6.1033 -5.3382 -5.3382 -5.2984 -5.2984 -5.2452 -5.2452 -5.2169 -5.2169 -0.1549 -0.1549 0.0456 0.0456 0.0713 0.0713 0.0914 0.0914 0.1588 0.1588 0.1707 0.1707 0.4637 0.4637 0.6006 0.6006 0.6271 0.6271 0.9930 0.9930 1.0633 1.0633 1.0982 1.0982 1.1371 1.1371 1.2478 1.2478 1.3463 1.3463 1.4901 1.4901 1.5186 1.5186 1.5384 1.5384 9.1604 9.1604 9.2514 9.2514 9.2641 9.2641 9.2898 9.2898 10.9061 10.9061 11.0785 11.0785 11.3676 11.3676 11.4369 11.4369 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 ( 7594 PWs) bands (ev): -43.6119 -43.6119 -23.6084 -23.6084 -22.9438 -22.9438 -22.4920 -22.4920 -22.4909 -22.4909 -21.4377 -21.4377 -21.4295 -21.4295 -17.8522 -17.8522 -17.6927 -17.6927 -17.6925 -17.6925 -17.2021 -17.2021 -17.1461 -17.1461 -17.1452 -17.1452 -7.3583 -7.3583 -7.1045 -7.1045 -7.1027 -7.1027 -6.1542 -6.1542 -6.1132 -6.1132 -5.3124 -5.3124 -5.2755 -5.2755 -5.2586 -5.2586 -5.2292 -5.2292 -0.0118 -0.0118 0.0833 0.0833 0.0901 0.0901 0.1093 0.1093 0.1732 0.1732 0.1803 0.1803 0.3840 0.3840 0.5942 0.5942 0.5970 0.5970 0.9854 0.9854 0.9905 0.9905 0.9965 0.9965 1.1895 1.1895 1.2259 1.2259 1.2651 1.2651 1.4759 1.4759 1.5045 1.5045 1.5233 1.5233 9.2735 9.2735 9.2761 9.2761 9.2989 9.2989 9.5754 9.5754 10.7154 10.7154 11.2184 11.2184 11.2295 11.2296 11.7839 11.7938 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 ( 7617 PWs) bands (ev): -43.6119 -43.6119 -23.6072 -23.6072 -22.9446 -22.9446 -22.4925 -22.4925 -22.4919 -22.4919 -21.4386 -21.4386 -21.4282 -21.4282 -17.8449 -17.8449 -17.6887 -17.6887 -17.6799 -17.6799 -17.2117 -17.2117 -17.1595 -17.1595 -17.1485 -17.1485 -7.3526 -7.3526 -7.0984 -7.0984 -7.0972 -7.0972 -6.1588 -6.1588 -6.1066 -6.1066 -5.3298 -5.3298 -5.2701 -5.2701 -5.2516 -5.2516 -5.2150 -5.2150 -0.1196 -0.1196 -0.0399 -0.0399 -0.0037 -0.0037 0.0783 0.0783 0.1697 0.1697 0.1921 0.1921 0.4928 0.4928 0.6177 0.6177 0.6226 0.6226 1.0022 1.0022 1.0280 1.0280 1.0925 1.0925 1.1366 1.1366 1.2715 1.2715 1.3197 1.3197 1.4465 1.4465 1.4718 1.4718 1.5581 1.5581 9.2375 9.2375 9.2952 9.2952 9.3131 9.3131 9.4552 9.4552 10.8843 10.8843 11.1120 11.1120 11.1889 11.1890 11.5050 11.5051 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 ( 7640 PWs) bands (ev): -43.6119 -43.6119 -23.6058 -23.6058 -22.9457 -22.9457 -22.4938 -22.4938 -22.4927 -22.4927 -21.4365 -21.4365 -21.4287 -21.4287 -17.8393 -17.8393 -17.6781 -17.6781 -17.6713 -17.6713 -17.2217 -17.2217 -17.1689 -17.1689 -17.1597 -17.1597 -7.3447 -7.3447 -7.0944 -7.0944 -7.0873 -7.0873 -6.1440 -6.1440 -6.1073 -6.1073 -5.3275 -5.3275 -5.2566 -5.2566 -5.2309 -5.2309 -5.2044 -5.2044 -0.2144 -0.2144 -0.1255 -0.1255 -0.0866 -0.0866 -0.0523 -0.0523 0.2046 0.2046 0.2213 0.2213 0.5731 0.5731 0.6149 0.6149 0.6221 0.6221 1.0186 1.0186 1.0699 1.0699 1.0901 1.0901 1.1464 1.1464 1.3263 1.3263 1.3649 1.3649 1.3708 1.3708 1.3965 1.3965 1.5832 1.5832 9.2167 9.2167 9.3319 9.3319 9.3497 9.3497 9.7934 9.7934 10.6527 10.6527 11.1246 11.1246 11.2531 11.2531 11.4403 11.4403 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 ( 7598 PWs) bands (ev): -43.6119 -43.6119 -23.6060 -23.6060 -22.9455 -22.9455 -22.4939 -22.4939 -22.4923 -22.4923 -21.4340 -21.4340 -21.4305 -21.4305 -17.8438 -17.8438 -17.6793 -17.6793 -17.6749 -17.6749 -17.2184 -17.2184 -17.1635 -17.1635 -17.1604 -17.1604 -7.3457 -7.3457 -7.0985 -7.0985 -7.0861 -7.0861 -6.1314 -6.1314 -6.1128 -6.1128 -5.3082 -5.3082 -5.2673 -5.2673 -5.2151 -5.2151 -5.2096 -5.2096 -0.1842 -0.1842 -0.0956 -0.0956 -0.0697 -0.0697 -0.0280 -0.0280 0.1553 0.1553 0.2101 0.2101 0.5687 0.5687 0.5834 0.5834 0.6160 0.6160 1.0087 1.0087 1.0533 1.0533 1.0968 1.0968 1.2163 1.2163 1.2535 1.2535 1.3034 1.3034 1.3709 1.3709 1.3966 1.3966 1.5552 1.5552 9.2466 9.2466 9.3334 9.3334 9.3515 9.3515 10.2859 10.2859 10.5833 10.5833 10.8835 10.8835 11.5048 11.5055 11.6113 11.6113 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 ( 7621 PWs) bands (ev): -43.6119 -43.6119 -23.6076 -23.6076 -22.9443 -22.9443 -22.4927 -22.4927 -22.4914 -22.4914 -21.4341 -21.4341 -21.4317 -21.4317 -17.8517 -17.8517 -17.6923 -17.6923 -17.6841 -17.6841 -17.2073 -17.2073 -17.1538 -17.1538 -17.1463 -17.1463 -7.3541 -7.3541 -7.1043 -7.1043 -7.0962 -7.0962 -6.1347 -6.1347 -6.1194 -6.1194 -5.2922 -5.2922 -5.2791 -5.2791 -5.2400 -5.2400 -5.2241 -5.2241 -0.0832 -0.0832 0.0074 0.0074 0.0804 0.0804 0.0969 0.0969 0.1141 0.1141 0.1846 0.1846 0.4409 0.4409 0.5950 0.5950 0.6084 0.6084 0.9914 0.9914 1.0010 1.0010 1.0552 1.0552 1.1501 1.1501 1.2238 1.2238 1.2620 1.2620 1.4428 1.4428 1.4739 1.4739 1.5074 1.5074 9.2835 9.2835 9.3001 9.3001 9.3208 9.3208 10.1303 10.1303 10.4793 10.4793 11.0860 11.0860 11.4587 11.4588 11.6616 11.6617 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 ( 7617 PWs) bands (ev): -43.6119 -43.6119 -23.6072 -23.6072 -22.9446 -22.9446 -22.4925 -22.4925 -22.4919 -22.4919 -21.4386 -21.4386 -21.4282 -21.4282 -17.8449 -17.8449 -17.6887 -17.6887 -17.6799 -17.6799 -17.2117 -17.2117 -17.1595 -17.1595 -17.1485 -17.1485 -7.3526 -7.3526 -7.0984 -7.0984 -7.0972 -7.0972 -6.1588 -6.1588 -6.1066 -6.1066 -5.3298 -5.3298 -5.2701 -5.2701 -5.2516 -5.2516 -5.2150 -5.2150 -0.1196 -0.1196 -0.0399 -0.0399 -0.0037 -0.0037 0.0783 0.0783 0.1697 0.1697 0.1921 0.1921 0.4928 0.4928 0.6177 0.6177 0.6226 0.6226 1.0022 1.0022 1.0280 1.0280 1.0925 1.0925 1.1366 1.1366 1.2715 1.2715 1.3197 1.3197 1.4465 1.4465 1.4718 1.4718 1.5581 1.5581 9.2375 9.2375 9.2952 9.2952 9.3131 9.3131 9.4552 9.4552 10.8843 10.8843 11.1120 11.1120 11.1889 11.1889 11.5051 11.5051 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 ( 7626 PWs) bands (ev): -43.6119 -43.6119 -23.6076 -23.6076 -22.9444 -22.9444 -22.4925 -22.4925 -22.4913 -22.4913 -21.4408 -21.4408 -21.4272 -21.4272 -17.8442 -17.8442 -17.6929 -17.6929 -17.6786 -17.6786 -17.2112 -17.2112 -17.1578 -17.1578 -17.1453 -17.1453 -7.3550 -7.3550 -7.1033 -7.1033 -7.0949 -7.0949 -6.1731 -6.1731 -6.1033 -6.1033 -5.3382 -5.3382 -5.2984 -5.2984 -5.2452 -5.2452 -5.2169 -5.2169 -0.1549 -0.1549 0.0456 0.0456 0.0713 0.0713 0.0914 0.0914 0.1588 0.1588 0.1707 0.1707 0.4637 0.4637 0.6006 0.6006 0.6271 0.6271 0.9930 0.9930 1.0633 1.0633 1.0982 1.0982 1.1371 1.1371 1.2478 1.2478 1.3463 1.3463 1.4901 1.4901 1.5186 1.5186 1.5384 1.5384 9.1604 9.1604 9.2514 9.2514 9.2641 9.2641 9.2898 9.2898 10.9061 10.9061 11.0785 11.0785 11.3676 11.3676 11.4369 11.4369 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 ( 7617 PWs) bands (ev): -43.6119 -43.6119 -23.6066 -23.6066 -22.9451 -22.9451 -22.4935 -22.4935 -22.4919 -22.4919 -21.4343 -21.4343 -21.4307 -21.4307 -17.8471 -17.8471 -17.6867 -17.6867 -17.6756 -17.6756 -17.2151 -17.2151 -17.1627 -17.1627 -17.1512 -17.1512 -7.3490 -7.3490 -7.1015 -7.1015 -7.0890 -7.0890 -6.1345 -6.1345 -6.1134 -6.1134 -5.3036 -5.3036 -5.2705 -5.2705 -5.2278 -5.2278 -5.2120 -5.2120 -0.1683 -0.1683 -0.0592 -0.0592 -0.0194 -0.0194 0.0729 0.0729 0.1056 0.1056 0.2107 0.2107 0.5079 0.5079 0.6024 0.6024 0.6083 0.6083 1.0061 1.0061 1.0438 1.0438 1.1002 1.1002 1.1477 1.1477 1.2330 1.2330 1.3046 1.3046 1.3794 1.3794 1.4632 1.4632 1.5247 1.5247 9.2689 9.2689 9.3081 9.3081 9.3445 9.3445 10.1426 10.1426 10.7874 10.7874 10.8419 10.8419 11.4114 11.4114 11.6099 11.6099 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 ( 7621 PWs) bands (ev): -43.6119 -43.6119 -23.6076 -23.6076 -22.9443 -22.9443 -22.4927 -22.4927 -22.4914 -22.4914 -21.4341 -21.4341 -21.4317 -21.4317 -17.8517 -17.8517 -17.6923 -17.6923 -17.6841 -17.6841 -17.2073 -17.2073 -17.1538 -17.1538 -17.1463 -17.1463 -7.3541 -7.3541 -7.1043 -7.1043 -7.0962 -7.0962 -6.1347 -6.1347 -6.1194 -6.1194 -5.2922 -5.2922 -5.2791 -5.2791 -5.2400 -5.2400 -5.2241 -5.2241 -0.0832 -0.0832 0.0074 0.0074 0.0804 0.0804 0.0969 0.0969 0.1141 0.1141 0.1846 0.1846 0.4409 0.4409 0.5950 0.5950 0.6084 0.6084 0.9914 0.9914 1.0010 1.0010 1.0552 1.0552 1.1501 1.1501 1.2238 1.2238 1.2620 1.2620 1.4428 1.4428 1.4739 1.4739 1.5074 1.5074 9.2835 9.2835 9.3001 9.3001 9.3208 9.3208 10.1303 10.1303 10.4793 10.4793 11.0860 11.0860 11.4587 11.4588 11.6616 11.6617 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 ( 7617 PWs) bands (ev): -43.6119 -43.6119 -23.6066 -23.6066 -22.9451 -22.9451 -22.4935 -22.4935 -22.4919 -22.4919 -21.4343 -21.4343 -21.4307 -21.4307 -17.8471 -17.8471 -17.6867 -17.6867 -17.6756 -17.6756 -17.2151 -17.2151 -17.1627 -17.1627 -17.1512 -17.1512 -7.3490 -7.3490 -7.1015 -7.1015 -7.0890 -7.0890 -6.1345 -6.1345 -6.1134 -6.1134 -5.3036 -5.3036 -5.2705 -5.2705 -5.2278 -5.2278 -5.2120 -5.2120 -0.1683 -0.1683 -0.0592 -0.0592 -0.0194 -0.0194 0.0729 0.0729 0.1056 0.1056 0.2107 0.2107 0.5079 0.5079 0.6024 0.6024 0.6083 0.6083 1.0061 1.0061 1.0438 1.0438 1.1002 1.1002 1.1477 1.1477 1.2330 1.2330 1.3046 1.3046 1.3794 1.3794 1.4632 1.4632 1.5247 1.5247 9.2689 9.2689 9.3081 9.3081 9.3445 9.3445 10.1426 10.1426 10.7874 10.7874 10.8419 10.8419 11.4114 11.4114 11.6099 11.6099 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 ( 7598 PWs) bands (ev): -43.6119 -43.6119 -23.6060 -23.6060 -22.9455 -22.9455 -22.4939 -22.4939 -22.4923 -22.4923 -21.4340 -21.4340 -21.4305 -21.4305 -17.8438 -17.8438 -17.6793 -17.6793 -17.6749 -17.6749 -17.2184 -17.2184 -17.1635 -17.1635 -17.1604 -17.1604 -7.3457 -7.3457 -7.0985 -7.0985 -7.0861 -7.0861 -6.1314 -6.1314 -6.1128 -6.1128 -5.3082 -5.3082 -5.2673 -5.2673 -5.2151 -5.2151 -5.2096 -5.2096 -0.1842 -0.1842 -0.0956 -0.0956 -0.0697 -0.0697 -0.0280 -0.0280 0.1553 0.1553 0.2101 0.2101 0.5687 0.5687 0.5834 0.5834 0.6160 0.6160 1.0087 1.0087 1.0533 1.0533 1.0968 1.0968 1.2163 1.2163 1.2535 1.2535 1.3034 1.3034 1.3709 1.3709 1.3966 1.3966 1.5552 1.5552 9.2466 9.2466 9.3334 9.3334 9.3515 9.3515 10.2859 10.2859 10.5833 10.5833 10.8835 10.8835 11.5048 11.5053 11.6113 11.6113 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 4.8885 ev ! total energy = -568.75825361 Ry Harris-Foulkes estimate = -568.75825361 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -285.24760040 Ry hartree contribution = 180.64990808 Ry xc contribution = -125.66336541 Ry ewald contribution = -338.49719588 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KRb2ScF6.save init_run : 2.94s CPU 3.20s WALL ( 1 calls) electrons : 72.54s CPU 75.50s WALL ( 1 calls) Called by init_run: wfcinit : 2.28s CPU 2.36s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 60.92s CPU 61.67s WALL ( 9 calls) sum_band : 9.77s CPU 10.87s WALL ( 9 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.11s CPU 0.12s WALL ( 10 calls) newd : 1.71s CPU 2.86s WALL ( 10 calls) mix_rho : 0.08s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.19s WALL ( 361 calls) cegterg : 58.94s CPU 59.53s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.93s WALL ( 171 calls) addusdens : 1.08s CPU 2.09s WALL ( 9 calls) Called by *egterg: h_psi : 37.76s CPU 38.08s WALL ( 970 calls) s_psi : 2.25s CPU 2.22s WALL ( 970 calls) g_psi : 0.07s CPU 0.07s WALL ( 780 calls) cdiaghg : 14.38s CPU 14.62s WALL ( 951 calls) cegterg:over : 2.17s CPU 2.17s WALL ( 780 calls) cegterg:upda : 2.04s CPU 2.04s WALL ( 780 calls) cegterg:last : 0.61s CPU 0.62s WALL ( 171 calls) cdiaghg:chol : 0.88s CPU 0.87s WALL ( 951 calls) cdiaghg:inve : 0.58s CPU 0.65s WALL ( 951 calls) cdiaghg:para : 1.17s CPU 1.14s WALL ( 1902 calls) Called by h_psi: h_psi:vloc : 32.72s CPU 33.03s WALL ( 970 calls) h_psi:vnl : 4.88s CPU 4.90s WALL ( 970 calls) add_vuspsi : 2.51s CPU 2.50s WALL ( 970 calls) General routines calbec : 3.20s CPU 3.23s WALL ( 1141 calls) fft : 0.30s CPU 0.30s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 35.52s CPU 35.85s WALL ( 212864 calls) interpolate : 0.08s CPU 0.09s WALL ( 76 calls) Parallel routines fft_scatter : 11.47s CPU 11.65s WALL ( 213234 calls) PWSCF : 1m20.53s CPU 1m25.69s WALL This run was terminated on: 18: 2: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=