Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 2:42 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 74 61 17 2536 1909 281 Max 75 62 18 2540 1929 284 Sum 2677 2221 625 91353 69041 10177 bravais-lattice index = 14 lattice parameter (alat) = 10.9545 a.u. unit-cell volume = 929.5233 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 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)= 10.954480 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 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. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Na 9.00 22.98980 Na( 1.00) Sb 5.00 121.76000 Sb( 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: 91353 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 69041 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 482, 68) NL pseudopotentials 0.49 Mb ( 241, 132) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2540) G-vector shells 0.00 Mb ( 592) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.00 Mb ( 482, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.27 Mb ( 132, 2, 68) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 55.99313, renormalised to 56.00000 Starting wfc are 66 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.4 secs per-process dynamical memory: 44.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 8.7 secs total energy = -409.46908392 Ry Harris-Foulkes estimate = -410.33616765 Ry estimated scf accuracy < 1.16355278 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 2.5 total cpu time spent up to now is 13.5 secs total energy = -409.76073780 Ry Harris-Foulkes estimate = -410.26210533 Ry estimated scf accuracy < 0.99101619 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 2.0 total cpu time spent up to now is 17.8 secs total energy = -409.97072910 Ry Harris-Foulkes estimate = -409.97244375 Ry estimated scf accuracy < 0.00583169 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 4.1 total cpu time spent up to now is 23.8 secs total energy = -409.97242414 Ry Harris-Foulkes estimate = -409.97252914 Ry estimated scf accuracy < 0.00020887 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-07, avg # of iterations = 2.2 total cpu time spent up to now is 28.2 secs total energy = -409.97246154 Ry Harris-Foulkes estimate = -409.97246456 Ry estimated scf accuracy < 0.00001177 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 1.4 total cpu time spent up to now is 31.7 secs total energy = -409.97246243 Ry Harris-Foulkes estimate = -409.97246204 Ry estimated scf accuracy < 0.00000075 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 2.8 total cpu time spent up to now is 36.2 secs total energy = -409.97246259 Ry Harris-Foulkes estimate = -409.97246256 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-11, avg # of iterations = 2.9 total cpu time spent up to now is 40.9 secs total energy = -409.97246250 Ry Harris-Foulkes estimate = -409.97246263 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-11, avg # of iterations = 2.8 total cpu time spent up to now is 45.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8609 PWs) bands (ev): -48.5055 -48.5055 -23.8158 -23.8158 -22.8311 -22.8311 -22.7833 -22.7833 -22.7833 -22.7833 -22.0048 -22.0048 -22.0048 -22.0048 -20.5178 -20.5178 -20.3410 -20.3410 -20.3410 -20.3410 -9.2871 -9.2871 -6.2236 -6.2236 -6.0172 -6.0172 -6.0172 -6.0172 -4.2211 -4.2211 -4.2211 -4.2211 -4.1848 -4.1848 -3.6132 -3.6132 -3.6132 -3.6132 -3.1749 -3.1749 -3.1132 -3.1132 -3.1132 -3.1132 -3.0461 -3.0461 -3.0461 -3.0461 -3.0161 -3.0161 -2.4035 -2.4035 -2.3704 -2.3704 -2.3704 -2.3704 3.5086 3.5086 7.6147 7.6147 9.0437 9.0437 9.6874 9.6874 9.6874 9.6874 9.8653 9.8653 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 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 ( 8630 PWs) bands (ev): -48.5055 -48.5055 -23.8095 -23.8095 -22.8223 -22.8223 -22.7772 -22.7772 -22.7646 -22.7646 -22.0369 -22.0369 -22.0352 -22.0352 -20.5122 -20.5122 -20.3424 -20.3424 -20.3296 -20.3296 -9.2093 -9.2093 -6.2300 -6.2300 -6.0270 -6.0270 -5.9617 -5.9617 -4.1812 -4.1812 -4.1587 -4.1587 -4.1277 -4.1277 -3.6583 -3.6583 -3.6575 -3.6575 -3.2934 -3.2934 -3.1785 -3.1785 -3.1616 -3.1616 -3.0644 -3.0644 -3.0643 -3.0643 -3.0027 -3.0027 -2.4544 -2.4544 -2.4252 -2.4252 -2.4095 -2.4095 3.8204 3.8204 7.5931 7.5931 9.0537 9.0537 9.5096 9.5096 9.8358 9.8358 10.0060 10.0060 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 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 ( 8598 PWs) bands (ev): -48.5055 -48.5055 -23.7990 -23.7990 -22.8184 -22.8184 -22.7537 -22.7537 -22.7310 -22.7310 -22.0915 -22.0915 -22.0873 -22.0873 -20.5062 -20.5062 -20.3421 -20.3421 -20.3117 -20.3117 -9.0735 -9.0735 -6.3132 -6.3132 -5.9744 -5.9744 -5.8641 -5.8641 -4.0926 -4.0926 -4.0477 -4.0477 -4.0175 -4.0175 -3.7069 -3.7069 -3.7064 -3.7064 -3.5545 -3.5545 -3.3334 -3.3334 -3.3291 -3.3291 -3.0621 -3.0621 -3.0472 -3.0472 -2.9472 -2.9472 -2.5389 -2.5389 -2.5104 -2.5104 -2.4757 -2.4757 4.4018 4.4018 7.4189 7.4189 8.7208 8.7208 9.6316 9.6316 10.1057 10.1057 10.4636 10.4636 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 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 ( 8630 PWs) bands (ev): -48.5055 -48.5055 -23.8095 -23.8095 -22.8223 -22.8223 -22.7772 -22.7772 -22.7646 -22.7646 -22.0369 -22.0369 -22.0352 -22.0352 -20.5122 -20.5122 -20.3424 -20.3424 -20.3296 -20.3296 -9.2093 -9.2093 -6.2300 -6.2300 -6.0270 -6.0270 -5.9617 -5.9617 -4.1812 -4.1812 -4.1587 -4.1587 -4.1277 -4.1277 -3.6583 -3.6583 -3.6575 -3.6575 -3.2934 -3.2934 -3.1785 -3.1785 -3.1616 -3.1616 -3.0644 -3.0644 -3.0643 -3.0643 -3.0027 -3.0027 -2.4544 -2.4544 -2.4252 -2.4252 -2.4095 -2.4095 3.8204 3.8204 7.5931 7.5931 9.0537 9.0537 9.5096 9.5096 9.8358 9.8358 10.0060 10.0060 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 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 ( 8624 PWs) bands (ev): -48.5055 -48.5055 -23.8042 -23.8042 -22.8253 -22.8253 -22.7852 -22.7852 -22.7586 -22.7586 -22.0696 -22.0696 -22.0036 -22.0036 -20.5124 -20.5124 -20.3407 -20.3407 -20.3328 -20.3328 -9.1908 -9.1908 -6.2004 -6.2004 -6.0003 -6.0003 -5.9824 -5.9824 -4.2238 -4.2238 -4.1072 -4.1072 -4.0803 -4.0803 -3.7460 -3.7460 -3.6142 -3.6142 -3.3097 -3.3097 -3.1931 -3.1931 -3.1578 -3.1578 -3.0743 -3.0743 -3.0681 -3.0681 -3.0406 -3.0406 -2.4948 -2.4948 -2.4709 -2.4709 -2.3805 -2.3805 3.9104 3.9104 7.6240 7.6240 9.1117 9.1117 9.5863 9.5863 9.7540 9.7540 9.9765 9.9765 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 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 ( 8590 PWs) bands (ev): -48.5055 -48.5055 -23.7898 -23.7898 -22.8213 -22.8213 -22.7769 -22.7769 -22.7510 -22.7510 -22.0940 -22.0940 -22.0344 -22.0344 -20.5089 -20.5089 -20.3424 -20.3424 -20.3237 -20.3237 -9.0866 -9.0866 -6.2132 -6.2132 -5.9828 -5.9828 -5.8884 -5.8884 -4.1806 -4.1806 -4.0008 -4.0008 -3.9684 -3.9684 -3.8507 -3.8507 -3.6478 -3.6478 -3.5077 -3.5077 -3.3047 -3.3047 -3.2081 -3.2081 -3.1248 -3.1248 -3.0794 -3.0794 -3.0125 -3.0125 -2.5823 -2.5823 -2.5567 -2.5567 -2.4262 -2.4262 4.3792 4.3792 7.6356 7.6356 8.8149 8.8149 9.4530 9.4530 10.0552 10.0552 10.3597 10.3597 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 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 ( 8621 PWs) bands (ev): -48.5055 -48.5055 -23.7861 -23.7861 -22.8201 -22.8201 -22.7701 -22.7701 -22.7395 -22.7395 -22.0888 -22.0888 -22.0746 -22.0746 -20.5068 -20.5068 -20.3427 -20.3427 -20.3174 -20.3174 -9.0390 -9.0390 -6.2506 -6.2506 -5.9595 -5.9595 -5.8534 -5.8534 -4.0733 -4.0733 -4.0326 -4.0326 -3.9554 -3.9554 -3.8382 -3.8382 -3.7382 -3.7382 -3.4897 -3.4897 -3.3354 -3.3354 -3.3058 -3.3058 -3.1492 -3.1492 -3.0872 -3.0872 -2.9819 -2.9819 -2.5953 -2.5953 -2.5442 -2.5442 -2.5001 -2.5001 4.5994 4.5994 7.6187 7.6187 8.5079 8.5079 9.6356 9.6356 9.9282 9.9282 10.6253 10.6253 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 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 ( 8624 PWs) bands (ev): -48.5055 -48.5055 -23.7985 -23.7985 -22.8193 -22.8193 -22.7794 -22.7794 -22.7392 -22.7392 -22.0899 -22.0899 -22.0395 -22.0395 -20.5083 -20.5083 -20.3434 -20.3434 -20.3209 -20.3209 -9.1184 -9.1184 -6.2361 -6.2361 -6.0105 -6.0105 -5.9017 -5.9017 -4.1438 -4.1438 -4.0754 -4.0754 -4.0376 -4.0376 -3.7484 -3.7484 -3.6864 -3.6864 -3.4618 -3.4618 -3.2153 -3.2153 -3.1738 -3.1738 -3.1478 -3.1478 -3.0948 -3.0948 -2.9906 -2.9906 -2.5223 -2.5223 -2.4955 -2.4955 -2.4535 -2.4535 4.2143 4.2143 7.5905 7.5905 8.8723 8.8723 9.4436 9.4436 9.9462 9.9462 10.3251 10.3251 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 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 ( 8598 PWs) bands (ev): -48.5055 -48.5055 -23.7990 -23.7990 -22.8184 -22.8184 -22.7537 -22.7537 -22.7310 -22.7310 -22.0915 -22.0915 -22.0873 -22.0873 -20.5062 -20.5062 -20.3421 -20.3421 -20.3117 -20.3117 -9.0735 -9.0735 -6.3132 -6.3132 -5.9744 -5.9744 -5.8641 -5.8641 -4.0926 -4.0926 -4.0477 -4.0477 -4.0175 -4.0175 -3.7069 -3.7069 -3.7064 -3.7064 -3.5545 -3.5545 -3.3334 -3.3334 -3.3291 -3.3291 -3.0621 -3.0621 -3.0472 -3.0472 -2.9472 -2.9472 -2.5389 -2.5389 -2.5104 -2.5104 -2.4757 -2.4757 4.4018 4.4018 7.4189 7.4189 8.7208 8.7208 9.6316 9.6316 10.1057 10.1057 10.4636 10.4636 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 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 ( 8590 PWs) bands (ev): -48.5055 -48.5055 -23.7898 -23.7898 -22.8213 -22.8213 -22.7769 -22.7769 -22.7510 -22.7510 -22.0940 -22.0940 -22.0344 -22.0344 -20.5089 -20.5089 -20.3424 -20.3424 -20.3237 -20.3237 -9.0866 -9.0866 -6.2132 -6.2132 -5.9828 -5.9828 -5.8884 -5.8884 -4.1806 -4.1806 -4.0008 -4.0008 -3.9684 -3.9684 -3.8507 -3.8507 -3.6478 -3.6478 -3.5077 -3.5077 -3.3047 -3.3047 -3.2081 -3.2081 -3.1248 -3.1248 -3.0794 -3.0794 -3.0125 -3.0125 -2.5823 -2.5823 -2.5567 -2.5567 -2.4262 -2.4262 4.3792 4.3792 7.6356 7.6356 8.8149 8.8149 9.4530 9.4530 10.0552 10.0552 10.3597 10.3597 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 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 ( 8588 PWs) bands (ev): -48.5055 -48.5055 -23.7705 -23.7705 -22.8313 -22.8313 -22.7881 -22.7881 -22.7835 -22.7835 -22.0815 -22.0815 -22.0017 -22.0017 -20.5137 -20.5137 -20.3402 -20.3402 -20.3380 -20.3380 -9.0605 -9.0605 -6.1197 -6.1197 -5.9233 -5.9233 -5.8864 -5.8864 -4.2427 -4.2427 -4.0632 -4.0632 -3.8570 -3.8570 -3.8307 -3.8307 -3.6155 -3.6155 -3.5589 -3.5589 -3.3387 -3.3387 -3.3030 -3.3030 -3.1185 -3.1185 -3.0788 -3.0788 -3.0526 -3.0526 -2.6786 -2.6786 -2.6569 -2.6569 -2.3838 -2.3838 4.5649 4.5649 7.8402 7.8402 9.0958 9.0958 9.4294 9.4294 9.6249 9.6249 9.9716 9.9716 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 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 ( 8582 PWs) bands (ev): -48.5055 -48.5055 -23.7681 -23.7681 -22.8292 -22.8292 -22.7900 -22.7900 -22.7737 -22.7737 -22.0700 -22.0700 -22.0333 -22.0333 -20.5117 -20.5117 -20.3417 -20.3417 -20.3330 -20.3330 -9.0309 -9.0309 -6.1315 -6.1315 -5.9300 -5.9300 -5.8573 -5.8573 -4.1901 -4.1901 -4.0603 -4.0603 -3.9004 -3.9004 -3.8220 -3.8220 -3.6839 -3.6839 -3.4736 -3.4736 -3.3612 -3.3612 -3.3111 -3.3111 -3.1517 -3.1517 -3.1331 -3.1331 -3.0388 -3.0388 -2.6827 -2.6827 -2.6470 -2.6470 -2.4290 -2.4290 4.7023 4.7023 8.0728 8.0728 8.4220 8.4220 9.4029 9.4029 9.6444 9.6444 10.5683 10.5683 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 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 ( 8621 PWs) bands (ev): -48.5055 -48.5055 -23.7861 -23.7861 -22.8201 -22.8201 -22.7701 -22.7701 -22.7395 -22.7395 -22.0888 -22.0888 -22.0746 -22.0746 -20.5068 -20.5068 -20.3427 -20.3427 -20.3174 -20.3174 -9.0390 -9.0390 -6.2506 -6.2506 -5.9595 -5.9595 -5.8534 -5.8534 -4.0733 -4.0733 -4.0326 -4.0326 -3.9554 -3.9554 -3.8382 -3.8382 -3.7382 -3.7382 -3.4897 -3.4897 -3.3354 -3.3354 -3.3058 -3.3058 -3.1492 -3.1492 -3.0872 -3.0872 -2.9819 -2.9819 -2.5953 -2.5953 -2.5442 -2.5442 -2.5001 -2.5001 4.5994 4.5994 7.6187 7.6187 8.5079 8.5079 9.6356 9.6356 9.9282 9.9282 10.6253 10.6253 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 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 ( 8590 PWs) bands (ev): -48.5055 -48.5055 -23.7898 -23.7898 -22.8213 -22.8213 -22.7769 -22.7769 -22.7510 -22.7510 -22.0940 -22.0940 -22.0344 -22.0344 -20.5089 -20.5089 -20.3424 -20.3424 -20.3237 -20.3237 -9.0866 -9.0866 -6.2132 -6.2132 -5.9828 -5.9828 -5.8884 -5.8884 -4.1806 -4.1806 -4.0008 -4.0008 -3.9684 -3.9684 -3.8507 -3.8507 -3.6478 -3.6478 -3.5077 -3.5077 -3.3047 -3.3047 -3.2081 -3.2081 -3.1248 -3.1248 -3.0794 -3.0794 -3.0125 -3.0125 -2.5823 -2.5823 -2.5567 -2.5567 -2.4262 -2.4262 4.3792 4.3792 7.6356 7.6356 8.8149 8.8149 9.4530 9.4530 10.0552 10.0552 10.3597 10.3597 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 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 ( 8624 PWs) bands (ev): -48.5055 -48.5055 -23.7985 -23.7985 -22.8193 -22.8193 -22.7794 -22.7794 -22.7392 -22.7392 -22.0899 -22.0899 -22.0395 -22.0395 -20.5083 -20.5083 -20.3434 -20.3434 -20.3209 -20.3209 -9.1184 -9.1184 -6.2361 -6.2361 -6.0105 -6.0105 -5.9017 -5.9017 -4.1438 -4.1438 -4.0754 -4.0754 -4.0376 -4.0376 -3.7484 -3.7484 -3.6864 -3.6864 -3.4618 -3.4618 -3.2153 -3.2153 -3.1738 -3.1738 -3.1478 -3.1478 -3.0948 -3.0948 -2.9906 -2.9906 -2.5223 -2.5223 -2.4955 -2.4955 -2.4535 -2.4535 4.2143 4.2143 7.5905 7.5905 8.8723 8.8723 9.4436 9.4436 9.9462 9.9462 10.3251 10.3251 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 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 ( 8608 PWs) bands (ev): -48.5055 -48.5055 -23.7751 -23.7751 -22.8250 -22.8250 -22.7879 -22.7879 -22.7559 -22.7559 -22.0793 -22.0793 -22.0470 -22.0470 -20.5094 -20.5094 -20.3422 -20.3422 -20.3274 -20.3274 -9.0340 -9.0340 -6.1649 -6.1649 -5.9520 -5.9520 -5.8632 -5.8632 -4.1326 -4.1326 -4.0199 -4.0199 -3.9557 -3.9557 -3.8425 -3.8425 -3.7234 -3.7234 -3.4529 -3.4529 -3.3450 -3.3450 -3.2771 -3.2771 -3.1540 -3.1540 -3.1114 -3.1114 -3.0567 -3.0567 -2.6704 -2.6704 -2.5635 -2.5635 -2.4760 -2.4760 4.6604 4.6604 7.9173 7.9173 8.5435 8.5435 9.0275 9.0275 10.3458 10.3458 10.6200 10.6200 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 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 ( 8621 PWs) bands (ev): -48.5055 -48.5055 -23.7861 -23.7861 -22.8201 -22.8201 -22.7701 -22.7701 -22.7395 -22.7395 -22.0888 -22.0888 -22.0746 -22.0746 -20.5068 -20.5068 -20.3427 -20.3427 -20.3174 -20.3174 -9.0390 -9.0390 -6.2506 -6.2506 -5.9595 -5.9595 -5.8534 -5.8534 -4.0734 -4.0734 -4.0326 -4.0326 -3.9554 -3.9554 -3.8382 -3.8382 -3.7382 -3.7382 -3.4897 -3.4897 -3.3354 -3.3354 -3.3058 -3.3058 -3.1492 -3.1492 -3.0872 -3.0872 -2.9819 -2.9819 -2.5953 -2.5953 -2.5442 -2.5442 -2.5001 -2.5001 4.5994 4.5994 7.6187 7.6187 8.5079 8.5079 9.6356 9.6356 9.9282 9.9282 10.6253 10.6253 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 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 ( 8608 PWs) bands (ev): -48.5055 -48.5055 -23.7751 -23.7751 -22.8250 -22.8250 -22.7879 -22.7879 -22.7559 -22.7559 -22.0793 -22.0793 -22.0470 -22.0470 -20.5094 -20.5094 -20.3422 -20.3422 -20.3274 -20.3274 -9.0340 -9.0340 -6.1649 -6.1649 -5.9520 -5.9520 -5.8632 -5.8632 -4.1326 -4.1326 -4.0199 -4.0199 -3.9557 -3.9557 -3.8425 -3.8425 -3.7234 -3.7234 -3.4529 -3.4529 -3.3450 -3.3450 -3.2771 -3.2771 -3.1540 -3.1540 -3.1114 -3.1114 -3.0567 -3.0567 -2.6704 -2.6704 -2.5635 -2.5635 -2.4760 -2.4760 4.6604 4.6604 7.9173 7.9173 8.5435 8.5435 9.0275 9.0275 10.3458 10.3458 10.6200 10.6200 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 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 ( 8582 PWs) bands (ev): -48.5055 -48.5055 -23.7681 -23.7681 -22.8292 -22.8292 -22.7900 -22.7900 -22.7737 -22.7737 -22.0700 -22.0700 -22.0333 -22.0333 -20.5117 -20.5117 -20.3417 -20.3417 -20.3330 -20.3330 -9.0309 -9.0309 -6.1315 -6.1315 -5.9300 -5.9300 -5.8573 -5.8573 -4.1901 -4.1901 -4.0603 -4.0603 -3.9004 -3.9004 -3.8220 -3.8220 -3.6839 -3.6839 -3.4736 -3.4736 -3.3612 -3.3612 -3.3111 -3.3111 -3.1517 -3.1517 -3.1331 -3.1331 -3.0388 -3.0388 -2.6827 -2.6827 -2.6470 -2.6470 -2.4290 -2.4290 4.7023 4.7023 8.0728 8.0728 8.4220 8.4220 9.4029 9.4029 9.6444 9.6444 10.5683 10.5683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.4447 ev ! total energy = -409.97246257 Ry Harris-Foulkes estimate = -409.97246255 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -308.17322830 Ry hartree contribution = 179.33340216 Ry xc contribution = -85.16245641 Ry ewald contribution = -195.97018002 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaSbF6.save init_run : 1.53s CPU 1.69s WALL ( 1 calls) electrons : 41.08s CPU 41.90s WALL ( 1 calls) Called by init_run: wfcinit : 1.21s CPU 1.25s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 34.80s CPU 35.40s WALL ( 9 calls) sum_band : 5.72s CPU 5.78s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.05s WALL ( 10 calls) newd : 0.45s CPU 0.47s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.13s WALL ( 361 calls) cegterg : 33.75s CPU 34.14s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.31s WALL ( 171 calls) addusdens : 0.38s CPU 0.39s WALL ( 9 calls) Called by *egterg: h_psi : 24.96s CPU 25.15s WALL ( 696 calls) s_psi : 0.84s CPU 0.84s WALL ( 696 calls) g_psi : 0.06s CPU 0.06s WALL ( 506 calls) cdiaghg : 5.36s CPU 5.30s WALL ( 677 calls) cegterg:over : 1.31s CPU 1.24s WALL ( 506 calls) cegterg:upda : 0.91s CPU 1.03s WALL ( 506 calls) cegterg:last : 0.30s CPU 0.38s WALL ( 171 calls) cdiaghg:chol : 0.30s CPU 0.32s WALL ( 677 calls) cdiaghg:inve : 0.19s CPU 0.20s WALL ( 677 calls) cdiaghg:para : 0.30s CPU 0.34s WALL ( 1354 calls) Called by h_psi: h_psi:vloc : 22.66s CPU 22.98s WALL ( 696 calls) h_psi:vnl : 2.18s CPU 2.06s WALL ( 696 calls) add_vuspsi : 1.05s CPU 0.95s WALL ( 696 calls) General routines calbec : 1.51s CPU 1.49s WALL ( 867 calls) fft : 0.10s CPU 0.11s WALL ( 294 calls) ffts : 0.02s CPU 0.03s WALL ( 76 calls) fftw : 25.45s CPU 25.79s WALL ( 148480 calls) interpolate : 0.05s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 8.22s CPU 8.42s WALL ( 148850 calls) PWSCF : 45.84s CPU 48.38s WALL This run was terminated on: 18: 3:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=