Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:58:38 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 53 15 3054 1528 231 Max 85 54 16 3057 1547 234 Sum 3037 1915 547 110011 55345 8363 bravais-lattice index = 14 lattice parameter (alat) = 11.7682 a.u. unit-cell volume = 1152.4458 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 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)= 11.768249 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 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 PseudoPot. # 4 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Rb 9.00 85.46780 Rb( 1.00) Ga 13.00 69.72300 Ga( 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: 110011 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 55345 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 402, 98) NL pseudopotentials 0.67 Mb ( 201, 220) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3057) G-vector shells 0.01 Mb ( 683) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.40 Mb ( 402, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.66 Mb ( 220, 2, 98) 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 81.93276, renormalised to 82.00000 Starting wfc are 114 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 76.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 13.7 secs total energy = -640.95071627 Ry Harris-Foulkes estimate = -641.87615831 Ry estimated scf accuracy < 1.21785549 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 4.2 total cpu time spent up to now is 21.8 secs total energy = -641.23014377 Ry Harris-Foulkes estimate = -641.88373089 Ry estimated scf accuracy < 1.36194009 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 2.0 total cpu time spent up to now is 28.1 secs total energy = -641.51425314 Ry Harris-Foulkes estimate = -641.51607926 Ry estimated scf accuracy < 0.00828805 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 8.2 total cpu time spent up to now is 39.5 secs total energy = -641.51672465 Ry Harris-Foulkes estimate = -641.51678764 Ry estimated scf accuracy < 0.00023760 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 2.9 total cpu time spent up to now is 46.3 secs total energy = -641.51677855 Ry Harris-Foulkes estimate = -641.51677964 Ry estimated scf accuracy < 0.00001460 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 2.0 total cpu time spent up to now is 52.3 secs total energy = -641.51678167 Ry Harris-Foulkes estimate = -641.51678057 Ry estimated scf accuracy < 0.00000163 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 2.4 total cpu time spent up to now is 59.0 secs total energy = -641.51678201 Ry Harris-Foulkes estimate = -641.51678206 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 2.0 total cpu time spent up to now is 65.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -23.4756 -23.4756 -20.9215 -20.9215 -20.8777 -20.8777 -18.1615 -18.1615 -17.6592 -17.6592 -17.6537 -17.6537 -17.6537 -17.6537 -17.5547 -17.5547 -17.5547 -17.5547 -8.8563 -8.8563 -8.8563 -8.8563 -8.4314 -8.4314 -8.4030 -8.4030 -8.4030 -8.4030 -7.2452 -7.2452 -6.9876 -6.9876 -6.9876 -6.9876 -5.7271 -5.7271 -5.5599 -5.5599 -4.8981 -4.8981 -4.8981 -4.8981 -4.6953 -4.6953 -4.6953 -4.6953 -2.4959 -2.4959 -0.2961 -0.2961 -0.2540 -0.2540 -0.2540 -0.2540 0.6989 0.6989 0.7277 0.7277 0.7277 0.7277 1.3938 1.3938 1.3938 1.3938 1.4034 1.4034 1.4034 1.4034 1.4323 1.4323 1.4998 1.4998 1.5788 1.5788 1.5788 1.5788 1.9425 1.9425 1.9745 1.9745 1.9745 1.9745 8.2058 8.2058 11.1437 11.1437 11.1437 11.1437 11.7686 11.7686 11.7844 11.7844 11.7844 11.7844 12.2342 12.5381 12.5382 12.5648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6901 PWs) bands (ev): -23.4750 -23.4750 -20.9160 -20.9160 -20.8804 -20.8804 -18.1781 -18.1781 -17.6525 -17.6525 -17.6480 -17.6480 -17.6451 -17.6451 -17.5612 -17.5612 -17.5611 -17.5611 -8.8608 -8.8608 -8.8595 -8.8595 -8.4307 -8.4307 -8.4138 -8.4138 -8.4134 -8.4134 -7.2306 -7.2306 -6.9866 -6.9866 -6.9611 -6.9611 -5.6959 -5.6959 -5.5647 -5.5647 -4.8691 -4.8691 -4.8493 -4.8493 -4.7040 -4.7040 -4.6931 -4.6931 -2.3960 -2.3960 -0.3828 -0.3828 -0.3390 -0.3390 -0.3223 -0.3223 0.6562 0.6562 0.7176 0.7176 0.7300 0.7300 1.3529 1.3529 1.3630 1.3630 1.3850 1.3850 1.4263 1.4263 1.4346 1.4346 1.4403 1.4403 1.5631 1.5631 1.5926 1.5926 1.9086 1.9086 1.9395 1.9395 1.9453 1.9453 8.6366 8.6366 11.3829 11.3829 11.3866 11.3866 11.5978 11.5978 11.9797 11.9797 11.9881 11.9881 12.2827 12.2827 12.5377 12.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6865 PWs) bands (ev): -23.4742 -23.4742 -20.9028 -20.9028 -20.8891 -20.8891 -18.2040 -18.2040 -17.6405 -17.6405 -17.6363 -17.6363 -17.6311 -17.6311 -17.5740 -17.5740 -17.5738 -17.5738 -8.8681 -8.8681 -8.8647 -8.8647 -8.4305 -8.4305 -8.4300 -8.4300 -8.4274 -8.4274 -7.2141 -7.2141 -6.9798 -6.9798 -6.9188 -6.9188 -5.6337 -5.6337 -5.5829 -5.5829 -4.8026 -4.8026 -4.7551 -4.7551 -4.7375 -4.7375 -4.6979 -4.6979 -2.2162 -2.2162 -0.5779 -0.5779 -0.4404 -0.4404 -0.4249 -0.4249 0.5640 0.5640 0.7341 0.7341 0.7347 0.7347 1.1573 1.1573 1.2737 1.2737 1.2803 1.2803 1.4392 1.4392 1.4801 1.4801 1.4805 1.4805 1.6107 1.6107 1.6173 1.6173 1.8571 1.8571 1.8914 1.8914 1.8960 1.8960 9.6396 9.6396 10.9565 10.9565 11.9804 11.9804 11.9954 11.9954 12.3282 12.3282 12.3618 12.3618 12.3624 12.3624 12.4708 12.4710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6901 PWs) bands (ev): -23.4750 -23.4750 -20.9160 -20.9160 -20.8804 -20.8804 -18.1781 -18.1781 -17.6525 -17.6525 -17.6480 -17.6480 -17.6451 -17.6451 -17.5612 -17.5612 -17.5611 -17.5611 -8.8608 -8.8608 -8.8595 -8.8595 -8.4307 -8.4307 -8.4138 -8.4138 -8.4134 -8.4134 -7.2306 -7.2306 -6.9866 -6.9866 -6.9611 -6.9611 -5.6959 -5.6959 -5.5647 -5.5647 -4.8691 -4.8691 -4.8493 -4.8493 -4.7040 -4.7040 -4.6931 -4.6931 -2.3960 -2.3960 -0.3828 -0.3828 -0.3390 -0.3390 -0.3223 -0.3223 0.6562 0.6562 0.7176 0.7176 0.7300 0.7300 1.3529 1.3529 1.3630 1.3630 1.3850 1.3850 1.4263 1.4263 1.4346 1.4346 1.4403 1.4403 1.5631 1.5631 1.5926 1.5926 1.9086 1.9086 1.9395 1.9395 1.9453 1.9453 8.6366 8.6366 11.3829 11.3829 11.3866 11.3866 11.5978 11.5978 11.9797 11.9797 11.9881 11.9881 12.2827 12.2827 12.5377 12.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6895 PWs) bands (ev): -23.4749 -23.4749 -20.9147 -20.9147 -20.8808 -20.8808 -18.1801 -18.1801 -17.6594 -17.6594 -17.6556 -17.6556 -17.6325 -17.6325 -17.5679 -17.5679 -17.5539 -17.5539 -8.8635 -8.8635 -8.8558 -8.8558 -8.4303 -8.4303 -8.4218 -8.4218 -8.4026 -8.4026 -7.2308 -7.2308 -6.9871 -6.9871 -6.9622 -6.9622 -5.6871 -5.6871 -5.5652 -5.5652 -4.8696 -4.8696 -4.8257 -4.8257 -4.7108 -4.7108 -4.6838 -4.6838 -2.3966 -2.3966 -0.4596 -0.4596 -0.2927 -0.2927 -0.2718 -0.2718 0.6006 0.6006 0.7369 0.7369 0.7418 0.7418 1.3463 1.3463 1.3589 1.3589 1.3804 1.3804 1.3956 1.3956 1.4070 1.4070 1.5039 1.5039 1.5313 1.5313 1.5456 1.5456 1.8809 1.8809 1.9068 1.9068 1.9629 1.9629 8.7634 8.7634 11.3571 11.3571 11.3913 11.3913 11.6403 11.6403 12.0331 12.0331 12.0396 12.0396 12.1773 12.1773 12.4653 12.4653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6869 PWs) bands (ev): -23.4742 -23.4742 -20.9053 -20.9053 -20.8861 -20.8861 -18.1978 -18.1978 -17.6535 -17.6535 -17.6490 -17.6490 -17.6329 -17.6329 -17.5690 -17.5690 -17.5598 -17.5598 -8.8648 -8.8648 -8.8592 -8.8592 -8.4290 -8.4290 -8.4251 -8.4251 -8.4129 -8.4129 -7.2201 -7.2201 -6.9845 -6.9845 -6.9427 -6.9427 -5.6398 -5.6398 -5.5746 -5.5746 -4.8236 -4.8236 -4.7485 -4.7485 -4.7269 -4.7269 -4.6809 -4.6809 -2.3117 -2.3117 -0.4973 -0.4973 -0.3693 -0.3693 -0.3485 -0.3485 0.5229 0.5229 0.7171 0.7171 0.7508 0.7508 1.2243 1.2243 1.2909 1.2909 1.3396 1.3396 1.3955 1.3955 1.4359 1.4359 1.4615 1.4615 1.5396 1.5396 1.5562 1.5562 1.8203 1.8203 1.8471 1.8471 1.9306 1.9306 9.5307 9.5307 11.1917 11.1917 11.7107 11.7107 11.7708 11.7708 11.8885 11.8885 12.3649 12.3650 12.4688 12.4688 12.6387 12.6388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6873 PWs) bands (ev): -23.4739 -23.4739 -20.8964 -20.8964 -20.8935 -20.8935 -18.2065 -18.2065 -17.6493 -17.6493 -17.6395 -17.6395 -17.6340 -17.6340 -17.5730 -17.5730 -17.5642 -17.5642 -8.8665 -8.8665 -8.8618 -8.8618 -8.4296 -8.4296 -8.4281 -8.4281 -8.4195 -8.4195 -7.2144 -7.2144 -6.9815 -6.9815 -6.9301 -6.9301 -5.6092 -5.6092 -5.5899 -5.5899 -4.7753 -4.7753 -4.7619 -4.7619 -4.7100 -4.7100 -4.6899 -4.6899 -2.2510 -2.2510 -0.5579 -0.5579 -0.4388 -0.4388 -0.3580 -0.3580 0.5549 0.5549 0.6485 0.6485 0.7392 0.7392 1.2059 1.2059 1.2803 1.2803 1.2935 1.2935 1.3990 1.3990 1.4360 1.4360 1.4513 1.4513 1.5132 1.5132 1.6206 1.6206 1.8172 1.8172 1.8495 1.8495 1.8850 1.8850 10.0842 10.0842 10.8980 10.8980 11.6632 11.6632 11.8726 11.8726 12.1924 12.1924 12.5234 12.5234 12.5630 12.5630 12.7251 12.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6893 PWs) bands (ev): -23.4744 -23.4744 -20.9084 -20.9084 -20.8846 -20.8846 -18.1943 -18.1943 -17.6575 -17.6575 -17.6377 -17.6377 -17.6326 -17.6326 -17.5743 -17.5743 -17.5603 -17.5603 -8.8667 -8.8667 -8.8593 -8.8593 -8.4297 -8.4297 -8.4295 -8.4295 -8.4124 -8.4124 -7.2197 -7.2197 -6.9867 -6.9867 -6.9383 -6.9383 -5.6563 -5.6563 -5.5720 -5.5720 -4.8324 -4.8324 -4.7839 -4.7839 -4.7227 -4.7227 -4.6850 -4.6850 -2.3035 -2.3035 -0.5203 -0.5203 -0.4284 -0.4284 -0.2919 -0.2919 0.5951 0.5951 0.7114 0.7114 0.7220 0.7220 1.2473 1.2473 1.3148 1.3148 1.3599 1.3599 1.4146 1.4146 1.4519 1.4519 1.4608 1.4608 1.4975 1.4975 1.6200 1.6200 1.8656 1.8656 1.8960 1.8960 1.9098 1.9098 9.2393 9.2393 11.3885 11.3885 11.6012 11.6012 11.8239 11.8239 12.0105 12.0105 12.3286 12.3286 12.3486 12.3486 12.4343 12.4345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6865 PWs) bands (ev): -23.4742 -23.4742 -20.9028 -20.9028 -20.8891 -20.8891 -18.2040 -18.2040 -17.6405 -17.6405 -17.6363 -17.6363 -17.6311 -17.6311 -17.5740 -17.5740 -17.5738 -17.5738 -8.8681 -8.8681 -8.8647 -8.8647 -8.4305 -8.4305 -8.4300 -8.4300 -8.4274 -8.4274 -7.2141 -7.2141 -6.9798 -6.9798 -6.9188 -6.9188 -5.6337 -5.6337 -5.5829 -5.5829 -4.8026 -4.8026 -4.7551 -4.7551 -4.7375 -4.7375 -4.6979 -4.6979 -2.2162 -2.2162 -0.5779 -0.5779 -0.4404 -0.4404 -0.4249 -0.4249 0.5640 0.5640 0.7341 0.7341 0.7347 0.7347 1.1573 1.1573 1.2737 1.2737 1.2803 1.2803 1.4392 1.4392 1.4801 1.4801 1.4805 1.4805 1.6107 1.6107 1.6173 1.6173 1.8571 1.8571 1.8914 1.8914 1.8960 1.8960 9.6396 9.6396 10.9565 10.9565 11.9804 11.9804 11.9954 11.9954 12.3282 12.3282 12.3618 12.3618 12.3624 12.3624 12.4707 12.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6869 PWs) bands (ev): -23.4742 -23.4742 -20.9053 -20.9053 -20.8861 -20.8861 -18.1978 -18.1978 -17.6535 -17.6535 -17.6490 -17.6490 -17.6329 -17.6329 -17.5690 -17.5690 -17.5598 -17.5598 -8.8648 -8.8648 -8.8592 -8.8592 -8.4290 -8.4290 -8.4251 -8.4251 -8.4129 -8.4129 -7.2201 -7.2201 -6.9845 -6.9845 -6.9427 -6.9427 -5.6398 -5.6398 -5.5746 -5.5746 -4.8236 -4.8236 -4.7485 -4.7485 -4.7269 -4.7269 -4.6809 -4.6809 -2.3117 -2.3117 -0.4973 -0.4973 -0.3693 -0.3693 -0.3485 -0.3485 0.5229 0.5229 0.7171 0.7171 0.7508 0.7508 1.2243 1.2243 1.2909 1.2909 1.3396 1.3396 1.3955 1.3955 1.4359 1.4359 1.4615 1.4615 1.5396 1.5396 1.5562 1.5562 1.8203 1.8203 1.8471 1.8471 1.9306 1.9306 9.5307 9.5307 11.1917 11.1917 11.7107 11.7107 11.7708 11.7708 11.8885 11.8885 12.3649 12.3649 12.4688 12.4688 12.6387 12.6387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6886 PWs) bands (ev): -23.4739 -23.4739 -20.9033 -20.9033 -20.8858 -20.8858 -18.1962 -18.1962 -17.6624 -17.6624 -17.6586 -17.6586 -17.6433 -17.6433 -17.5575 -17.5575 -17.5526 -17.5526 -8.8594 -8.8594 -8.8549 -8.8549 -8.4282 -8.4282 -8.4122 -8.4122 -8.4019 -8.4019 -7.2292 -7.2292 -6.9865 -6.9865 -6.9660 -6.9660 -5.6239 -5.6239 -5.5726 -5.5726 -4.8228 -4.8228 -4.7291 -4.7291 -4.6982 -4.6982 -4.6647 -4.6647 -2.4002 -2.4002 -0.3635 -0.3635 -0.3117 -0.3117 -0.3000 -0.3000 0.4008 0.4008 0.7556 0.7556 0.7775 0.7775 1.1995 1.1995 1.2956 1.2956 1.3654 1.3654 1.3703 1.3703 1.3870 1.3870 1.3964 1.3964 1.4687 1.4687 1.4979 1.4979 1.7430 1.7430 1.7704 1.7704 1.9550 1.9550 9.8924 9.8924 10.9233 10.9233 11.5769 11.5769 11.7243 11.7243 11.8436 11.8436 12.5600 12.5600 12.5622 12.5622 13.2385 13.2386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6878 PWs) bands (ev): -23.4737 -23.4737 -20.8986 -20.8986 -20.8896 -20.8896 -18.2020 -18.2020 -17.6560 -17.6560 -17.6512 -17.6512 -17.6497 -17.6497 -17.5590 -17.5590 -17.5554 -17.5554 -8.8590 -8.8590 -8.8578 -8.8578 -8.4279 -8.4279 -8.4127 -8.4127 -8.4085 -8.4085 -7.2240 -7.2240 -6.9804 -6.9804 -6.9641 -6.9641 -5.6069 -5.6069 -5.5797 -5.5797 -4.7980 -4.7980 -4.7412 -4.7412 -4.6774 -4.6774 -4.6713 -4.6713 -2.3666 -2.3666 -0.4064 -0.4064 -0.3618 -0.3618 -0.2984 -0.2984 0.4295 0.4295 0.6977 0.6977 0.7618 0.7618 1.2750 1.2750 1.2907 1.2907 1.2926 1.2926 1.3534 1.3534 1.3719 1.3719 1.4177 1.4177 1.4303 1.4303 1.5438 1.5438 1.7435 1.7435 1.7713 1.7713 1.9273 1.9273 10.2777 10.2777 10.9326 10.9326 11.3664 11.3664 11.7220 11.7220 12.0215 12.0215 12.6912 12.6912 12.7834 12.7834 13.0169 13.0170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6873 PWs) bands (ev): -23.4739 -23.4739 -20.8964 -20.8964 -20.8935 -20.8935 -18.2065 -18.2065 -17.6493 -17.6493 -17.6395 -17.6395 -17.6340 -17.6340 -17.5730 -17.5730 -17.5642 -17.5642 -8.8665 -8.8665 -8.8618 -8.8618 -8.4296 -8.4296 -8.4281 -8.4281 -8.4195 -8.4195 -7.2144 -7.2144 -6.9815 -6.9815 -6.9301 -6.9301 -5.6092 -5.6092 -5.5899 -5.5899 -4.7753 -4.7753 -4.7619 -4.7619 -4.7100 -4.7100 -4.6899 -4.6899 -2.2510 -2.2510 -0.5579 -0.5579 -0.4388 -0.4388 -0.3580 -0.3580 0.5549 0.5549 0.6485 0.6485 0.7392 0.7392 1.2059 1.2059 1.2803 1.2803 1.2935 1.2935 1.3990 1.3990 1.4360 1.4360 1.4513 1.4513 1.5132 1.5132 1.6206 1.6206 1.8172 1.8172 1.8495 1.8495 1.8850 1.8850 10.0842 10.0842 10.8980 10.8980 11.6632 11.6632 11.8726 11.8726 12.1924 12.1924 12.5234 12.5234 12.5630 12.5630 12.7251 12.7252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6869 PWs) bands (ev): -23.4742 -23.4742 -20.9053 -20.9053 -20.8861 -20.8861 -18.1978 -18.1978 -17.6535 -17.6535 -17.6490 -17.6490 -17.6329 -17.6329 -17.5690 -17.5690 -17.5598 -17.5598 -8.8648 -8.8648 -8.8592 -8.8592 -8.4290 -8.4290 -8.4251 -8.4251 -8.4129 -8.4129 -7.2201 -7.2201 -6.9845 -6.9845 -6.9427 -6.9427 -5.6398 -5.6398 -5.5746 -5.5746 -4.8236 -4.8236 -4.7485 -4.7485 -4.7269 -4.7269 -4.6809 -4.6809 -2.3117 -2.3117 -0.4973 -0.4973 -0.3693 -0.3693 -0.3485 -0.3485 0.5229 0.5229 0.7171 0.7171 0.7508 0.7508 1.2243 1.2243 1.2909 1.2909 1.3396 1.3396 1.3955 1.3955 1.4359 1.4359 1.4615 1.4615 1.5396 1.5396 1.5562 1.5562 1.8203 1.8203 1.8471 1.8471 1.9306 1.9306 9.5307 9.5307 11.1917 11.1917 11.7107 11.7107 11.7708 11.7708 11.8885 11.8885 12.3649 12.3650 12.4688 12.4688 12.6387 12.6388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6893 PWs) bands (ev): -23.4744 -23.4744 -20.9084 -20.9084 -20.8846 -20.8846 -18.1943 -18.1943 -17.6575 -17.6575 -17.6377 -17.6377 -17.6326 -17.6326 -17.5743 -17.5743 -17.5603 -17.5603 -8.8667 -8.8667 -8.8593 -8.8593 -8.4297 -8.4297 -8.4295 -8.4295 -8.4124 -8.4124 -7.2197 -7.2197 -6.9867 -6.9867 -6.9383 -6.9383 -5.6563 -5.6563 -5.5720 -5.5720 -4.8324 -4.8324 -4.7839 -4.7839 -4.7227 -4.7227 -4.6850 -4.6850 -2.3035 -2.3035 -0.5203 -0.5203 -0.4284 -0.4284 -0.2919 -0.2919 0.5951 0.5951 0.7114 0.7114 0.7220 0.7220 1.2473 1.2473 1.3148 1.3148 1.3599 1.3599 1.4146 1.4146 1.4519 1.4519 1.4608 1.4608 1.4975 1.4975 1.6200 1.6200 1.8656 1.8656 1.8960 1.8960 1.9098 1.9098 9.2393 9.2393 11.3885 11.3885 11.6012 11.6012 11.8239 11.8239 12.0105 12.0105 12.3285 12.3287 12.3486 12.3487 12.4343 12.4345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6867 PWs) bands (ev): -23.4738 -23.4738 -20.8981 -20.8981 -20.8907 -20.8907 -18.2038 -18.2038 -17.6575 -17.6575 -17.6471 -17.6471 -17.6388 -17.6388 -17.5676 -17.5676 -17.5559 -17.5559 -8.8634 -8.8634 -8.8578 -8.8578 -8.4281 -8.4281 -8.4230 -8.4230 -8.4088 -8.4088 -7.2194 -7.2194 -6.9814 -6.9814 -6.9516 -6.9516 -5.6092 -5.6092 -5.5819 -5.5819 -4.7905 -4.7905 -4.7480 -4.7480 -4.6940 -4.6940 -4.6746 -4.6746 -2.3223 -2.3223 -0.5096 -0.5096 -0.3628 -0.3628 -0.3060 -0.3060 0.5085 0.5085 0.6270 0.6270 0.7648 0.7648 1.2481 1.2481 1.3013 1.3013 1.3369 1.3369 1.3645 1.3645 1.3855 1.3855 1.4117 1.4117 1.4488 1.4488 1.5717 1.5717 1.7519 1.7519 1.8380 1.8380 1.8967 1.8967 10.1462 10.1462 11.1031 11.1031 11.4080 11.4080 11.7297 11.7297 12.1705 12.1705 12.5163 12.5164 12.6084 12.6085 12.8395 12.8396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6873 PWs) bands (ev): -23.4739 -23.4739 -20.8964 -20.8964 -20.8935 -20.8935 -18.2065 -18.2065 -17.6493 -17.6493 -17.6395 -17.6395 -17.6340 -17.6340 -17.5730 -17.5730 -17.5642 -17.5642 -8.8665 -8.8665 -8.8618 -8.8618 -8.4296 -8.4296 -8.4281 -8.4281 -8.4195 -8.4195 -7.2144 -7.2144 -6.9815 -6.9815 -6.9301 -6.9301 -5.6092 -5.6092 -5.5899 -5.5899 -4.7753 -4.7753 -4.7619 -4.7619 -4.7100 -4.7100 -4.6899 -4.6899 -2.2510 -2.2510 -0.5579 -0.5579 -0.4388 -0.4388 -0.3580 -0.3580 0.5549 0.5549 0.6485 0.6485 0.7392 0.7392 1.2059 1.2059 1.2803 1.2803 1.2935 1.2935 1.3990 1.3990 1.4360 1.4360 1.4513 1.4513 1.5132 1.5132 1.6206 1.6206 1.8172 1.8172 1.8495 1.8495 1.8850 1.8850 10.0842 10.0842 10.8980 10.8980 11.6632 11.6632 11.8726 11.8726 12.1924 12.1924 12.5234 12.5234 12.5630 12.5630 12.7251 12.7252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6867 PWs) bands (ev): -23.4738 -23.4738 -20.8981 -20.8981 -20.8907 -20.8907 -18.2038 -18.2038 -17.6575 -17.6575 -17.6471 -17.6471 -17.6388 -17.6388 -17.5676 -17.5676 -17.5559 -17.5559 -8.8634 -8.8634 -8.8578 -8.8578 -8.4281 -8.4281 -8.4230 -8.4230 -8.4088 -8.4088 -7.2194 -7.2194 -6.9814 -6.9814 -6.9516 -6.9516 -5.6092 -5.6092 -5.5819 -5.5819 -4.7905 -4.7905 -4.7480 -4.7480 -4.6940 -4.6940 -4.6746 -4.6746 -2.3223 -2.3223 -0.5096 -0.5096 -0.3628 -0.3628 -0.3060 -0.3060 0.5085 0.5085 0.6270 0.6270 0.7648 0.7648 1.2481 1.2481 1.3013 1.3013 1.3369 1.3369 1.3645 1.3645 1.3855 1.3855 1.4117 1.4117 1.4488 1.4488 1.5717 1.5717 1.7519 1.7519 1.8380 1.8380 1.8967 1.8967 10.1462 10.1462 11.1031 11.1031 11.4080 11.4080 11.7297 11.7297 12.1705 12.1705 12.5163 12.5164 12.6084 12.6085 12.8395 12.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6878 PWs) bands (ev): -23.4737 -23.4737 -20.8986 -20.8986 -20.8896 -20.8896 -18.2020 -18.2020 -17.6560 -17.6560 -17.6512 -17.6512 -17.6497 -17.6497 -17.5590 -17.5590 -17.5554 -17.5554 -8.8590 -8.8590 -8.8578 -8.8578 -8.4279 -8.4279 -8.4127 -8.4127 -8.4085 -8.4085 -7.2240 -7.2240 -6.9804 -6.9804 -6.9641 -6.9641 -5.6069 -5.6069 -5.5797 -5.5797 -4.7980 -4.7980 -4.7412 -4.7412 -4.6774 -4.6774 -4.6713 -4.6713 -2.3666 -2.3666 -0.4064 -0.4064 -0.3618 -0.3618 -0.2984 -0.2984 0.4295 0.4295 0.6977 0.6977 0.7618 0.7618 1.2750 1.2750 1.2907 1.2907 1.2926 1.2926 1.3534 1.3534 1.3719 1.3719 1.4177 1.4177 1.4303 1.4303 1.5438 1.5438 1.7435 1.7435 1.7713 1.7713 1.9273 1.9273 10.2777 10.2777 10.9326 10.9326 11.3664 11.3664 11.7220 11.7220 12.0215 12.0215 12.6912 12.6912 12.7834 12.7834 13.0169 13.0171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 4.0737 ev ! total energy = -641.51678204 Ry Harris-Foulkes estimate = -641.51678204 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -369.92973109 Ry hartree contribution = 236.13208715 Ry xc contribution = -151.80966992 Ry ewald contribution = -355.90946818 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KRb2GaF6.save init_run : 2.49s CPU 2.63s WALL ( 1 calls) electrons : 58.43s CPU 59.11s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 2.08s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 49.36s CPU 49.93s WALL ( 8 calls) sum_band : 7.90s CPU 7.96s 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 : 0.05s CPU 0.06s WALL ( 9 calls) newd : 1.12s CPU 1.19s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.16s WALL ( 323 calls) cegterg : 47.79s CPU 48.23s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.83s WALL ( 152 calls) addusdens : 0.96s CPU 0.97s WALL ( 8 calls) Called by *egterg: h_psi : 30.79s CPU 31.06s WALL ( 737 calls) s_psi : 1.93s CPU 1.92s WALL ( 737 calls) g_psi : 0.06s CPU 0.06s WALL ( 566 calls) cdiaghg : 11.53s CPU 11.76s WALL ( 718 calls) cegterg:over : 1.87s CPU 1.83s WALL ( 566 calls) cegterg:upda : 1.51s CPU 1.50s WALL ( 566 calls) cegterg:last : 0.50s CPU 0.52s WALL ( 152 calls) cdiaghg:chol : 0.63s CPU 0.70s WALL ( 718 calls) cdiaghg:inve : 0.50s CPU 0.51s WALL ( 718 calls) cdiaghg:para : 0.97s CPU 0.94s WALL ( 1436 calls) Called by h_psi: h_psi:vloc : 26.53s CPU 26.74s WALL ( 737 calls) h_psi:vnl : 4.16s CPU 4.22s WALL ( 737 calls) add_vuspsi : 2.16s CPU 2.19s WALL ( 737 calls) General routines calbec : 2.71s CPU 2.75s WALL ( 889 calls) fft : 0.11s CPU 0.11s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 29.29s CPU 29.60s WALL ( 193336 calls) interpolate : 0.06s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 9.73s CPU 9.72s WALL ( 193667 calls) PWSCF : 1m 5.93s CPU 1m 8.40s WALL This run was terminated on: 17:59:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=