Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13: 5 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 27 7 2062 1537 223 Max 33 28 8 2073 1565 234 Sum 2347 1945 535 148829 111891 16263 bravais-lattice index = 14 lattice parameter (alat) = 10.2423 a.u. unit-cell volume = 1510.8049 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 10.242315 celldm(2)= 1.000000 celldm(3)= 1.623616 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.623616 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.615909 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) Sb 5.00 121.76000 Sb( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8118081 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8118081 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8118081 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8118081 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8118081 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8118081 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2053030), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2053030), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2053030), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2053030), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2053030), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2053030), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2053030), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 148829 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 111891 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 406, 134) NL pseudopotentials 0.90 Mb ( 203, 292) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2073) G-vector shells 0.01 Mb ( 995) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 406, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.19 Mb ( 292, 2, 134) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 111.98623, renormalised to 112.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 18.5 secs total energy = -674.05415934 Ry Harris-Foulkes estimate = -685.73010762 Ry estimated scf accuracy < 14.15453483 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 32.2 secs total energy = -685.57109049 Ry Harris-Foulkes estimate = -705.60076737 Ry estimated scf accuracy < 52.96676246 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 43.7 secs total energy = -687.33721204 Ry Harris-Foulkes estimate = -688.47195730 Ry estimated scf accuracy < 17.71681946 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 51.7 secs total energy = -685.89774773 Ry Harris-Foulkes estimate = -687.97220409 Ry estimated scf accuracy < 15.48695836 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 59.8 secs total energy = -684.05931330 Ry Harris-Foulkes estimate = -686.12899238 Ry estimated scf accuracy < 9.16208209 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-03, avg # of iterations = 1.7 total cpu time spent up to now is 68.1 secs total energy = -684.62574209 Ry Harris-Foulkes estimate = -685.42205618 Ry estimated scf accuracy < 10.08536485 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-03, avg # of iterations = 1.0 total cpu time spent up to now is 75.9 secs total energy = -685.17154718 Ry Harris-Foulkes estimate = -685.08671169 Ry estimated scf accuracy < 0.53146684 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 7.3 negative rho (up, down): 4.400E-04 0.000E+00 total cpu time spent up to now is 91.4 secs total energy = -685.15579543 Ry Harris-Foulkes estimate = -685.46432639 Ry estimated scf accuracy < 3.78166877 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 1.0 negative rho (up, down): 3.843E-03 0.000E+00 total cpu time spent up to now is 99.3 secs total energy = -685.24512396 Ry Harris-Foulkes estimate = -685.25406861 Ry estimated scf accuracy < 0.09559222 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-05, avg # of iterations = 3.7 negative rho (up, down): 1.061E-02 0.000E+00 total cpu time spent up to now is 109.8 secs total energy = -685.26290031 Ry Harris-Foulkes estimate = -685.25753469 Ry estimated scf accuracy < 0.05862818 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 2.8 total cpu time spent up to now is 119.2 secs total energy = -685.23786776 Ry Harris-Foulkes estimate = -685.26693319 Ry estimated scf accuracy < 0.08480841 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 2.0 total cpu time spent up to now is 129.0 secs total energy = -685.23209554 Ry Harris-Foulkes estimate = -685.26409423 Ry estimated scf accuracy < 0.20959059 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 136.9 secs total energy = -685.27121604 Ry Harris-Foulkes estimate = -685.29220720 Ry estimated scf accuracy < 0.98433355 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 144.9 secs total energy = -685.26726401 Ry Harris-Foulkes estimate = -685.27507986 Ry estimated scf accuracy < 0.49427874 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 153.0 secs total energy = -685.27119736 Ry Harris-Foulkes estimate = -685.27019295 Ry estimated scf accuracy < 0.23159412 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 160.9 secs total energy = -685.24650982 Ry Harris-Foulkes estimate = -685.27166673 Ry estimated scf accuracy < 0.24203161 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 1.1 total cpu time spent up to now is 168.7 secs total energy = -685.23542993 Ry Harris-Foulkes estimate = -685.24999640 Ry estimated scf accuracy < 0.10681958 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 3.0 total cpu time spent up to now is 180.3 secs total energy = -685.24604704 Ry Harris-Foulkes estimate = -685.25973283 Ry estimated scf accuracy < 0.13653585 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 1.1 total cpu time spent up to now is 188.4 secs total energy = -685.24801131 Ry Harris-Foulkes estimate = -685.24886846 Ry estimated scf accuracy < 0.00959491 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-06, avg # of iterations = 5.3 total cpu time spent up to now is 201.2 secs total energy = -685.25037732 Ry Harris-Foulkes estimate = -685.25049252 Ry estimated scf accuracy < 0.00291230 Ry iteration # 21 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 1.4 total cpu time spent up to now is 210.1 secs total energy = -685.25047711 Ry Harris-Foulkes estimate = -685.25048844 Ry estimated scf accuracy < 0.00043362 Ry iteration # 22 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-07, avg # of iterations = 3.6 total cpu time spent up to now is 221.5 secs total energy = -685.25057494 Ry Harris-Foulkes estimate = -685.25058480 Ry estimated scf accuracy < 0.00029143 Ry iteration # 23 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 3.8 total cpu time spent up to now is 231.4 secs total energy = -685.25050329 Ry Harris-Foulkes estimate = -685.25059889 Ry estimated scf accuracy < 0.00043312 Ry iteration # 24 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 2.0 total cpu time spent up to now is 240.4 secs total energy = -685.25047960 Ry Harris-Foulkes estimate = -685.25052545 Ry estimated scf accuracy < 0.00027103 Ry iteration # 25 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 1.0 total cpu time spent up to now is 248.5 secs total energy = -685.25045083 Ry Harris-Foulkes estimate = -685.25048335 Ry estimated scf accuracy < 0.00018240 Ry iteration # 26 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 1.0 total cpu time spent up to now is 256.5 secs total energy = -685.25044275 Ry Harris-Foulkes estimate = -685.25045675 Ry estimated scf accuracy < 0.00009474 Ry iteration # 27 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-08, avg # of iterations = 3.4 total cpu time spent up to now is 266.1 secs total energy = -685.25045180 Ry Harris-Foulkes estimate = -685.25045041 Ry estimated scf accuracy < 0.00004117 Ry iteration # 28 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 2.4 total cpu time spent up to now is 275.0 secs total energy = -685.25044685 Ry Harris-Foulkes estimate = -685.25045274 Ry estimated scf accuracy < 0.00004018 Ry iteration # 29 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-08, avg # of iterations = 2.8 total cpu time spent up to now is 285.5 secs total energy = -685.25044077 Ry Harris-Foulkes estimate = -685.25045317 Ry estimated scf accuracy < 0.00002368 Ry iteration # 30 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 296.0 secs total energy = -685.25044317 Ry Harris-Foulkes estimate = -685.25044464 Ry estimated scf accuracy < 0.00000398 Ry iteration # 31 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-09, avg # of iterations = 4.2 total cpu time spent up to now is 306.8 secs total energy = -685.25044313 Ry Harris-Foulkes estimate = -685.25044418 Ry estimated scf accuracy < 0.00000065 Ry iteration # 32 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-10, avg # of iterations = 4.5 total cpu time spent up to now is 321.8 secs total energy = -685.25044388 Ry Harris-Foulkes estimate = -685.25044414 Ry estimated scf accuracy < 0.00000071 Ry iteration # 33 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-10, avg # of iterations = 1.1 total cpu time spent up to now is 329.9 secs total energy = -685.25044379 Ry Harris-Foulkes estimate = -685.25044391 Ry estimated scf accuracy < 0.00000025 Ry iteration # 34 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-10, avg # of iterations = 4.0 total cpu time spent up to now is 342.5 secs total energy = -685.25044394 Ry Harris-Foulkes estimate = -685.25044393 Ry estimated scf accuracy < 0.00000004 Ry iteration # 35 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-11, avg # of iterations = 1.0 total cpu time spent up to now is 350.5 secs total energy = -685.25044393 Ry Harris-Foulkes estimate = -685.25044394 Ry estimated scf accuracy < 0.00000004 Ry iteration # 36 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-11, avg # of iterations = 1.7 total cpu time spent up to now is 359.0 secs total energy = -685.25044390 Ry Harris-Foulkes estimate = -685.25044393 Ry estimated scf accuracy < 0.00000003 Ry iteration # 37 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-11, avg # of iterations = 3.4 total cpu time spent up to now is 371.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13981 PWs) bands (ev): -46.4905 -46.4905 -46.4905 -46.4905 -18.5427 -18.5427 -18.5346 -18.5346 -18.3704 -18.3704 -18.3592 -18.3592 -18.3563 -18.3563 -18.3561 -18.3561 -16.5551 -16.5551 -16.2223 -16.2223 -14.9521 -14.9521 -14.5709 -14.5709 -14.5269 -14.5269 -14.5002 -14.5002 -14.4067 -14.4067 -14.3722 -14.3722 -13.5885 -13.5885 -13.5884 -13.5884 -13.4996 -13.4996 -13.4922 -13.4922 -13.3897 -13.3897 -13.3896 -13.3896 -4.8127 -4.8127 -4.5193 -4.5193 -2.0815 -2.0815 -1.9581 -1.9581 -1.7734 -1.7734 -1.7299 -1.7299 -1.3664 -1.3664 -1.2596 -1.2596 -0.7350 -0.7350 -0.7243 -0.7243 -0.7133 -0.7133 -0.2076 -0.2076 -0.1862 -0.1862 -0.0032 -0.0032 0.4269 0.4269 0.6191 0.6191 0.6309 0.6309 0.8930 0.8930 0.9091 0.9091 1.2688 1.2688 1.5985 1.5985 1.6473 1.6473 1.6597 1.6597 1.7237 1.7237 1.7418 1.7418 1.8803 1.8803 1.8821 1.8821 1.9026 1.9026 1.9626 1.9626 2.0324 2.0324 2.0360 2.0360 2.2222 2.2222 2.4297 2.4297 2.4322 2.4322 2.4427 2.4427 2.4513 2.4513 2.5479 2.5479 2.6309 2.6309 2.6530 2.6530 2.6532 2.6532 2.6721 2.6721 2.6762 2.6762 8.2115 8.2115 8.9161 8.9161 10.7547 10.7547 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0318 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2053 ( 13999 PWs) bands (ev): -46.4905 -46.4905 -46.4905 -46.4905 -18.5407 -18.5407 -18.5366 -18.5366 -18.3671 -18.3671 -18.3601 -18.3601 -18.3585 -18.3585 -18.3569 -18.3569 -16.4855 -16.4855 -16.3227 -16.3227 -14.8203 -14.8203 -14.5967 -14.5967 -14.5368 -14.5368 -14.4935 -14.4935 -14.4568 -14.4568 -14.4173 -14.4173 -13.5328 -13.5328 -13.5325 -13.5325 -13.4986 -13.4986 -13.4948 -13.4948 -13.4343 -13.4343 -13.4342 -13.4342 -4.7252 -4.7252 -4.5776 -4.5776 -2.0775 -2.0775 -2.0029 -2.0029 -1.6822 -1.6822 -1.5985 -1.5985 -1.4447 -1.4447 -1.3335 -1.3335 -0.7506 -0.7506 -0.7486 -0.7486 -0.6456 -0.6456 -0.4911 -0.4911 -0.4786 -0.4786 -0.4063 -0.4063 0.9300 0.9300 0.9497 0.9497 1.0628 1.0628 1.0815 1.0815 1.0852 1.0852 1.3419 1.3419 1.6515 1.6515 1.6575 1.6575 1.6602 1.6602 1.6692 1.6692 1.6713 1.6713 1.8161 1.8161 1.8250 1.8250 1.8317 1.8317 1.8472 1.8472 1.9888 1.9888 1.9917 1.9917 2.2120 2.2120 2.3785 2.3785 2.3865 2.3865 2.4046 2.4046 2.4084 2.4084 2.4269 2.4269 2.5612 2.5612 2.6406 2.6406 2.6432 2.6432 2.6634 2.6634 2.6672 2.6672 8.4296 8.4296 8.7831 8.7831 10.9317 10.9317 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0651 0.0651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 14023 PWs) bands (ev): -46.4905 -46.4905 -46.4905 -46.4905 -18.5449 -18.5417 -18.5365 -18.5363 -18.3724 -18.3683 -18.3612 -18.3608 -18.3595 -18.3592 -18.3571 -18.3571 -16.4963 -16.4963 -16.1934 -16.1924 -14.9039 -14.8950 -14.6253 -14.6101 -14.5547 -14.5529 -14.5103 -14.4888 -14.4626 -14.4319 -14.3883 -14.3854 -13.6657 -13.6657 -13.5878 -13.5877 -13.5164 -13.5155 -13.4664 -13.4661 -13.4222 -13.4221 -13.3841 -13.3841 -4.6816 -4.6810 -4.3895 -4.3891 -1.9511 -1.9404 -1.8547 -1.8189 -1.7021 -1.6479 -1.6395 -1.6303 -1.3909 -1.3611 -1.2285 -1.2243 -0.6374 -0.6280 -0.6204 -0.6192 -0.5815 -0.5686 -0.2822 -0.2677 -0.1554 -0.1545 -0.0464 -0.0416 0.4662 0.4701 0.5156 0.5191 0.5238 0.5253 0.9470 0.9557 1.0441 1.0468 1.2876 1.3112 1.4563 1.4579 1.4947 1.5020 1.5659 1.5747 1.6387 1.6420 1.6672 1.6701 1.6893 1.7038 1.7902 1.7911 1.8141 1.8156 1.9663 1.9704 2.0364 2.0376 2.1123 2.1128 2.1687 2.1705 2.2278 2.2290 2.3406 2.3446 2.3898 2.3940 2.3992 2.4042 2.4140 2.4171 2.5098 2.5100 2.5415 2.5447 2.5577 2.5652 2.6120 2.6137 2.6687 2.6697 8.4816 8.4818 9.0636 9.0636 10.9437 10.9438 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.9903 0.6272 0.5960 0.0214 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.2053 ( 14010 PWs) bands (ev): -46.4905 -46.4905 -46.4905 -46.4905 -18.5428 -18.5404 -18.5385 -18.5378 -18.3693 -18.3663 -18.3626 -18.3619 -18.3601 -18.3599 -18.3582 -18.3581 -16.4318 -16.4316 -16.2829 -16.2822 -14.7962 -14.7888 -14.6160 -14.6079 -14.5719 -14.5659 -14.5154 -14.5123 -14.4803 -14.4784 -14.4319 -14.4315 -13.6199 -13.6195 -13.5436 -13.5434 -13.5303 -13.5303 -13.4617 -13.4606 -13.4416 -13.4406 -13.4296 -13.4295 -4.5972 -4.5968 -4.4502 -4.4501 -1.9346 -1.9258 -1.8673 -1.8522 -1.6345 -1.6122 -1.5380 -1.5300 -1.4461 -1.4325 -1.3023 -1.3006 -0.6656 -0.6613 -0.6409 -0.6404 -0.5547 -0.5530 -0.5052 -0.5036 -0.3893 -0.3878 -0.2593 -0.2583 0.6739 0.6741 0.8161 0.8181 1.0112 1.0167 1.1259 1.1278 1.1359 1.1398 1.2944 1.3023 1.4696 1.4702 1.5101 1.5160 1.5281 1.5284 1.5760 1.5770 1.6724 1.6833 1.7153 1.7167 1.7631 1.7644 1.8218 1.8252 1.8279 1.8282 1.9799 1.9806 2.0371 2.0403 2.1202 2.1211 2.2610 2.2678 2.2967 2.2984 2.3125 2.3161 2.3344 2.3370 2.4159 2.4170 2.4897 2.4908 2.5005 2.5010 2.5350 2.5377 2.6279 2.6280 2.6528 2.6537 8.6582 8.6585 8.9502 8.9504 11.1173 11.1180 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9834 0.9823 0.0019 0.0012 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 13999 PWs) bands (ev): -46.4905 -46.4905 -46.4905 -46.4905 -18.5465 -18.5425 -18.5404 -18.5394 -18.3736 -18.3672 -18.3657 -18.3651 -18.3646 -18.3631 -18.3588 -18.3588 -16.3518 -16.3515 -16.1437 -16.1424 -14.8408 -14.8139 -14.7146 -14.6739 -14.6395 -14.6385 -14.5644 -14.5637 -14.4443 -14.4323 -14.3878 -14.3857 -13.7715 -13.7706 -13.6174 -13.6172 -13.5864 -13.5863 -13.4945 -13.4942 -13.4099 -13.4093 -13.3732 -13.3732 -4.3736 -4.3731 -4.1138 -4.1136 -1.9094 -1.8981 -1.6669 -1.6223 -1.4371 -1.4120 -1.3644 -1.3477 -1.1790 -1.1680 -1.1047 -1.0927 -0.4732 -0.4718 -0.3626 -0.3613 -0.3382 -0.3274 -0.2148 -0.2096 -0.1458 -0.1417 -0.0148 -0.0108 0.3669 0.3742 0.4351 0.4409 0.5421 0.5455 0.9175 0.9303 1.0265 1.0435 1.0505 1.0508 1.1288 1.1294 1.2290 1.2310 1.3194 1.3249 1.4037 1.4056 1.4568 1.4656 1.6662 1.6753 1.6811 1.6875 1.7876 1.7923 1.8519 1.8524 1.8582 1.8593 1.8755 1.8847 1.9841 1.9849 2.0588 2.0621 2.0746 2.0769 2.1857 2.1867 2.2563 2.2591 2.3422 2.3444 2.3462 2.3487 2.4849 2.4865 2.5079 2.5093 2.5645 2.5657 2.6546 2.6554 9.0278 9.0280 9.3402 9.3405 11.4133 11.4149 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9994 0.9993 0.3256 0.3084 0.0027 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.2053 ( 13983 PWs) bands (ev): -46.4905 -46.4905 -46.4905 -46.4905 -18.5448 -18.5421 -18.5412 -18.5410 -18.3716 -18.3678 -18.3673 -18.3672 -18.3622 -18.3617 -18.3596 -18.3595 -16.3036 -16.3035 -16.2002 -16.1993 -14.8303 -14.8217 -14.7412 -14.7359 -14.5748 -14.5671 -14.5251 -14.5239 -14.4643 -14.4600 -14.4232 -14.4223 -13.7369 -13.7369 -13.6588 -13.6581 -13.5256 -13.5256 -13.4746 -13.4735 -13.4347 -13.4335 -13.4203 -13.4203 -4.3039 -4.3036 -4.1736 -4.1736 -1.8450 -1.8407 -1.7159 -1.6988 -1.3911 -1.3696 -1.3414 -1.3337 -1.2409 -1.2252 -1.1755 -1.1674 -0.4879 -0.4820 -0.4408 -0.4332 -0.3637 -0.3629 -0.1901 -0.1878 -0.1605 -0.1580 -0.0330 -0.0304 0.4096 0.4150 0.6630 0.6670 0.7222 0.7310 0.8477 0.8644 0.9638 0.9641 1.0253 1.0319 1.1855 1.1876 1.2942 1.2952 1.3092 1.3122 1.4118 1.4182 1.4274 1.4289 1.5342 1.5354 1.6897 1.6929 1.7565 1.7583 1.8060 1.8063 1.8220 1.8295 1.9166 1.9208 1.9576 1.9595 2.0792 2.0793 2.1419 2.1448 2.1635 2.1684 2.2212 2.2235 2.3838 2.3856 2.3913 2.3935 2.4146 2.4158 2.4892 2.4904 2.5850 2.5856 2.6369 2.6375 9.1179 9.1181 9.2743 9.2744 11.5635 11.5641 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9233 0.9068 0.7108 0.6314 0.0341 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 13978 PWs) bands (ev): -46.4905 -46.4905 -46.4905 -46.4905 -18.5455 -18.5455 -18.5413 -18.5413 -18.3721 -18.3721 -18.3672 -18.3672 -18.3643 -18.3643 -18.3598 -18.3598 -16.2427 -16.2427 -16.1435 -16.1435 -14.8855 -14.8855 -14.7200 -14.7200 -14.5911 -14.5911 -14.5561 -14.5561 -14.4815 -14.4815 -14.3922 -14.3922 -13.7822 -13.7822 -13.7204 -13.7204 -13.5857 -13.5857 -13.5053 -13.5053 -13.4017 -13.4017 -13.3678 -13.3678 -4.1778 -4.1778 -3.9752 -3.9752 -1.9575 -1.9575 -1.7162 -1.7162 -1.2086 -1.2086 -1.1462 -1.1462 -0.9700 -0.9700 -0.8705 -0.8705 -0.4795 -0.4795 -0.3028 -0.3028 -0.2525 -0.2525 -0.0365 -0.0365 0.0095 0.0095 0.1759 0.1759 0.2420 0.2420 0.4017 0.4017 0.5364 0.5364 0.5903 0.5903 0.7818 0.7818 0.8386 0.8386 1.0923 1.0923 1.1775 1.1775 1.2223 1.2223 1.3327 1.3327 1.4946 1.4946 1.5049 1.5049 1.5958 1.5958 1.6227 1.6227 1.6409 1.6409 1.7074 1.7074 1.8403 1.8403 1.9256 1.9256 1.9623 1.9623 2.0364 2.0364 2.2139 2.2139 2.2296 2.2296 2.3038 2.3038 2.3617 2.3617 2.4085 2.4085 2.4829 2.4829 2.5633 2.5633 2.6472 2.6472 9.3439 9.3439 9.4381 9.4381 11.8178 11.8178 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0571 0.0571 0.0187 0.0187 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2053 ( 14002 PWs) bands (ev): -46.4905 -46.4905 -46.4905 -46.4905 -18.5446 -18.5446 -18.5425 -18.5425 -18.3716 -18.3716 -18.3694 -18.3694 -18.3623 -18.3623 -18.3603 -18.3603 -16.2161 -16.2161 -16.1661 -16.1661 -14.8950 -14.8950 -14.8199 -14.8199 -14.5454 -14.5454 -14.4836 -14.4836 -14.4586 -14.4586 -14.4115 -14.4115 -13.7813 -13.7813 -13.7432 -13.7432 -13.5233 -13.5233 -13.4836 -13.4836 -13.4333 -13.4333 -13.4158 -13.4158 -4.1262 -4.1262 -4.0248 -4.0248 -1.8967 -1.8967 -1.7755 -1.7755 -1.2176 -1.2176 -1.1864 -1.1864 -0.9774 -0.9774 -0.9224 -0.9224 -0.4333 -0.4333 -0.3732 -0.3732 -0.1690 -0.1690 0.0004 0.0004 0.1140 0.1140 0.1882 0.1882 0.3549 0.3549 0.4888 0.4888 0.5029 0.5029 0.6433 0.6433 0.6880 0.6880 0.7160 0.7160 1.0379 1.0379 1.1428 1.1428 1.2206 1.2206 1.2865 1.2865 1.2897 1.2897 1.4900 1.4900 1.5064 1.5064 1.6301 1.6301 1.7650 1.7650 1.7804 1.7804 1.8347 1.8347 1.9489 1.9489 2.0652 2.0652 2.0944 2.0944 2.1361 2.1361 2.1970 2.1970 2.3657 2.3657 2.3768 2.3768 2.3924 2.3924 2.5007 2.5007 2.5683 2.5683 2.6296 2.6296 9.3699 9.3699 9.4170 9.4170 11.8975 11.8975 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9975 0.9975 0.9486 0.9486 0.1738 0.1738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 13979 PWs) bands (ev): -46.4905 -46.4905 -46.4905 -46.4905 -18.5464 -18.5419 -18.5394 -18.5386 -18.3733 -18.3669 -18.3645 -18.3642 -18.3628 -18.3626 -18.3586 -18.3585 -16.3938 -16.3936 -16.1531 -16.1518 -14.8280 -14.8008 -14.6865 -14.6847 -14.6596 -14.6395 -14.5233 -14.5223 -14.4501 -14.4388 -14.4054 -14.4037 -13.7165 -13.7164 -13.6601 -13.6599 -13.5120 -13.5104 -13.4705 -13.4700 -13.4560 -13.4558 -13.3753 -13.3751 -4.4574 -4.4568 -4.1863 -4.1859 -1.8108 -1.7620 -1.7563 -1.6816 -1.5482 -1.4784 -1.4567 -1.4059 -1.3677 -1.3371 -1.1198 -1.1114 -0.4630 -0.4540 -0.4476 -0.4425 -0.3699 -0.3524 -0.3214 -0.3107 -0.1390 -0.1334 -0.0818 -0.0772 0.4299 0.4387 0.4804 0.4831 0.5151 0.5168 0.9253 0.9254 1.0469 1.0488 1.0992 1.1002 1.2958 1.3017 1.3361 1.3511 1.4213 1.4318 1.4571 1.4604 1.5653 1.5735 1.5891 1.5933 1.6984 1.7038 1.7257 1.7286 1.9193 1.9239 1.9349 1.9422 1.9881 1.9976 2.0550 2.0553 2.0788 2.0823 2.1603 2.1692 2.2120 2.2218 2.3345 2.3363 2.3479 2.3492 2.3849 2.3887 2.3975 2.4016 2.5356 2.5381 2.5754 2.5780 2.5968 2.5996 8.8862 8.8864 9.2766 9.2768 11.2761 11.2772 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9990 0.7567 0.6174 0.0650 0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.2053 ( 13993 PWs) bands (ev): -46.4905 -46.4905 -46.4905 -46.4905 -18.5446 -18.5415 -18.5404 -18.5400 -18.3710 -18.3676 -18.3655 -18.3654 -18.3620 -18.3615 -18.3594 -18.3594 -16.3399 -16.3397 -16.2207 -16.2197 -14.7868 -14.7747 -14.7002 -14.6929 -14.5997 -14.5797 -14.5534 -14.5519 -14.4732 -14.4718 -14.4279 -14.4260 -13.6819 -13.6813 -13.6306 -13.6303 -13.5221 -13.5221 -13.4671 -13.4663 -13.4594 -13.4578 -13.4195 -13.4191 -4.3831 -4.3826 -4.2469 -4.2468 -1.7591 -1.7200 -1.7157 -1.6574 -1.5788 -1.5183 -1.5078 -1.4529 -1.3224 -1.3177 -1.1906 -1.1872 -0.5106 -0.5044 -0.4952 -0.4923 -0.3983 -0.3981 -0.3752 -0.3732 -0.1858 -0.1825 -0.1047 -0.1016 0.4384 0.4427 0.6723 0.6760 0.8688 0.8786 0.9499 0.9520 1.0100 1.0164 1.0873 1.0899 1.3100 1.3134 1.3234 1.3240 1.4685 1.4756 1.4780 1.4820 1.5634 1.5672 1.6271 1.6294 1.6724 1.6756 1.7079 1.7092 1.7871 1.7880 1.7901 1.7903 1.9926 2.0024 2.0218 2.0281 2.1489 2.1511 2.1808 2.1837 2.2093 2.2138 2.2593 2.2619 2.3641 2.3653 2.3842 2.3880 2.4208 2.4215 2.5000 2.5001 2.5814 2.5825 2.5883 2.5907 9.0005 9.0007 9.1962 9.1962 11.4382 11.4388 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8782 0.8595 0.4089 0.3580 0.0781 0.0573 0.0022 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 13972 PWs) bands (ev): -46.4905 -46.4905 -46.4905 -46.4905 -18.5473 -18.5432 -18.5419 -18.5409 -18.3730 -18.3696 -18.3686 -18.3654 -18.3652 -18.3641 -18.3608 -18.3604 -16.2529 -16.2524 -16.1346 -16.1336 -14.8479 -14.8409 -14.7282 -14.6998 -14.6488 -14.6163 -14.5768 -14.5451 -14.4824 -14.4609 -14.4408 -14.4162 -13.7769 -13.7756 -13.6857 -13.6839 -13.5728 -13.5726 -13.4816 -13.4811 -13.4483 -13.4482 -13.3736 -13.3734 -4.1711 -4.1709 -3.9884 -3.9883 -1.8206 -1.8098 -1.6320 -1.6010 -1.4085 -1.3751 -1.2530 -1.2321 -1.0148 -0.9988 -0.9418 -0.9254 -0.4038 -0.4011 -0.3293 -0.3251 -0.2028 -0.2020 -0.1292 -0.1248 0.0334 0.0360 0.1719 0.1759 0.2029 0.2040 0.3322 0.3340 0.5185 0.5273 0.6681 0.6726 0.8045 0.8060 0.9263 0.9306 1.0808 1.0843 1.1809 1.1839 1.2576 1.2667 1.3787 1.3806 1.5116 1.5141 1.5612 1.5704 1.6325 1.6370 1.6533 1.6564 1.6919 1.6941 1.7443 1.7487 1.7682 1.7725 1.9451 1.9462 1.9902 1.9908 2.0459 2.0470 2.1924 2.2034 2.2192 2.2310 2.2567 2.2630 2.3145 2.3163 2.3796 2.3809 2.4294 2.4375 2.5285 2.5362 2.5742 2.5823 9.3181 9.3182 9.4628 9.4630 11.7713 11.7778 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2269 0.1156 0.0394 0.0169 0.0026 0.0016 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.2053 ( 13983 PWs) bands (ev): -46.4905 -46.4905 -46.4905 -46.4905 -18.5461 -18.5436 -18.5424 -18.5416 -18.3727 -18.3712 -18.3689 -18.3669 -18.3631 -18.3627 -18.3609 -18.3608 -16.2224 -16.2223 -16.1631 -16.1624 -14.8441 -14.8411 -14.7820 -14.7787 -14.6343 -14.6223 -14.5544 -14.5457 -14.4594 -14.4512 -14.3966 -14.3943 -13.7349 -13.7334 -13.6880 -13.6864 -13.5572 -13.5570 -13.4791 -13.4785 -13.4652 -13.4640 -13.4178 -13.4175 -4.1239 -4.1237 -4.0325 -4.0324 -1.7685 -1.7615 -1.6692 -1.6534 -1.3915 -1.3603 -1.3085 -1.2889 -1.0195 -1.0063 -0.9794 -0.9716 -0.3807 -0.3762 -0.3561 -0.3509 -0.1686 -0.1650 -0.0651 -0.0605 0.0606 0.0636 0.1228 0.1288 0.3120 0.3208 0.4250 0.4282 0.5539 0.5548 0.6542 0.6572 0.7648 0.7724 0.8912 0.8935 0.9851 0.9867 1.1151 1.1220 1.2936 1.2964 1.3862 1.3927 1.4332 1.4390 1.4525 1.4611 1.5470 1.5522 1.6430 1.6467 1.7177 1.7228 1.7468 1.7479 1.8246 1.8308 1.9673 1.9697 2.0484 2.0523 2.1118 2.1139 2.1588 2.1609 2.1753 2.1837 2.2961 2.3007 2.3449 2.3463 2.3975 2.4034 2.4820 2.4836 2.5108 2.5139 2.5632 2.5645 9.3572 9.3573 9.4296 9.4297 11.8779 11.8812 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9910 0.9895 0.7769 0.7485 0.5080 0.3585 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 13974 PWs) bands (ev): -46.4905 -46.4905 -46.4905 -46.4905 -18.5482 -18.5432 -18.5420 -18.5420 -18.3718 -18.3718 -18.3693 -18.3653 -18.3653 -18.3636 -18.3626 -18.3626 -16.1661 -16.1647 -16.1641 -16.1641 -14.8601 -14.8601 -14.7015 -14.6645 -14.6433 -14.6433 -14.5786 -14.5786 -14.5023 -14.4724 -14.4724 -14.4600 -13.8159 -13.8159 -13.5776 -13.5753 -13.5753 -13.5746 -13.5593 -13.5593 -13.4651 -13.4651 -13.3754 -13.3754 -3.9940 -3.9940 -3.9934 -3.9934 -1.6155 -1.5695 -1.5695 -1.5497 -1.4379 -1.4379 -1.3984 -1.3984 -0.9519 -0.8956 -0.8956 -0.8608 -0.2703 -0.2703 -0.2655 -0.2576 -0.1079 -0.1079 -0.0727 -0.0727 -0.0685 -0.0675 0.2230 0.2230 0.2620 0.2620 0.4778 0.4807 0.4807 0.4814 0.5443 0.5443 0.5455 0.5546 0.6399 0.6399 1.1648 1.1648 1.3156 1.3198 1.3235 1.3235 1.3344 1.3344 1.4589 1.4604 1.4604 1.4630 1.5646 1.5646 1.6508 1.6605 1.6605 1.6728 1.8175 1.8175 1.8472 1.8472 1.8800 1.8800 1.8806 1.8867 2.0344 2.0344 2.0380 2.0448 2.2343 2.2355 2.2355 2.2464 2.2623 2.2623 2.3154 2.3154 2.3955 2.3999 2.3999 2.4122 2.5773 2.5773 9.4937 9.4937 9.4940 9.4940 12.1320 12.1737 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0133 0.0122 0.0122 0.0055 0.0017 0.0017 0.0000 0.0000 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 = 0.3333 0.5774 0.2053 ( 13977 PWs) bands (ev): -46.4905 -46.4905 -46.4905 -46.4905 -18.5471 -18.5446 -18.5420 -18.5420 -18.3733 -18.3733 -18.3678 -18.3650 -18.3647 -18.3647 -18.3618 -18.3618 -16.1626 -16.1619 -16.1611 -16.1611 -14.8073 -14.8073 -14.7503 -14.7395 -14.7103 -14.7103 -14.6628 -14.6628 -14.4143 -14.4007 -14.3959 -14.3959 -13.7166 -13.7166 -13.5921 -13.5906 -13.5906 -13.5904 -13.5887 -13.5887 -13.4588 -13.4588 -13.4181 -13.4181 -3.9932 -3.9932 -3.9931 -3.9931 -1.6159 -1.5844 -1.5538 -1.5538 -1.4548 -1.4548 -1.3923 -1.3923 -0.9447 -0.9182 -0.9182 -0.9030 -0.2617 -0.2617 -0.2572 -0.2519 -0.1359 -0.1359 0.0249 0.0249 0.1193 0.1211 0.1211 0.1230 0.4176 0.4198 0.4198 0.4200 0.4647 0.4647 0.5453 0.5453 0.5475 0.5518 0.6591 0.6591 1.1067 1.1138 1.1138 1.1159 1.1699 1.1699 1.3389 1.3389 1.4448 1.4497 1.4542 1.4542 1.5332 1.5332 1.5834 1.5899 1.5899 1.5939 1.8237 1.8237 1.8966 1.8966 1.9488 1.9488 1.9541 1.9548 2.1038 2.1038 2.1193 2.1193 2.1233 2.1284 2.2697 2.2727 2.2727 2.2766 2.4065 2.4065 2.4084 2.4187 2.4376 2.4376 2.5536 2.5536 9.4923 9.4923 9.4927 9.4927 12.1347 12.1477 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.9845 0.9845 0.9793 0.9700 0.0010 0.0008 0.0008 0.0006 0.0000 0.0000 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 2.1757 ev ! total energy = -685.25044392 Ry Harris-Foulkes estimate = -685.25044392 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -265.62525212 Ry hartree contribution = 189.95561164 Ry xc contribution = -155.59796701 Ry ewald contribution = -453.98120497 Ry smearing contrib. (-TS) = -0.00163147 Ry convergence has been achieved in 37 iterations Writing output data file NaSbO7.save init_run : 8.55s CPU 4.63s WALL ( 1 calls) electrons : 582.16s CPU 362.36s WALL ( 1 calls) Called by init_run: wfcinit : 7.48s CPU 4.00s WALL ( 1 calls) potinit : 0.22s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 462.66s CPU 299.80s WALL ( 37 calls) sum_band : 110.67s CPU 57.62s WALL ( 37 calls) v_of_rho : 0.54s CPU 0.27s WALL ( 38 calls) v_h : 0.03s CPU 0.02s WALL ( 38 calls) v_xc : 0.51s CPU 0.25s WALL ( 38 calls) newd : 7.31s CPU 4.14s WALL ( 38 calls) mix_rho : 0.56s CPU 0.29s WALL ( 37 calls) Called by c_bands: init_us_2 : 1.19s CPU 0.62s WALL ( 1050 calls) cegterg : 451.21s CPU 293.85s WALL ( 518 calls) Called by sum_band: sum_band:bec : 7.72s CPU 3.89s WALL ( 518 calls) addusdens : 3.14s CPU 1.97s WALL ( 37 calls) Called by *egterg: h_psi : 332.36s CPU 197.75s WALL ( 1810 calls) s_psi : 18.04s CPU 11.93s WALL ( 1810 calls) g_psi : 0.38s CPU 0.25s WALL ( 1278 calls) cdiaghg : 61.32s CPU 53.94s WALL ( 1796 calls) cegterg:over : 10.72s CPU 10.65s WALL ( 1278 calls) cegterg:upda : 13.00s CPU 8.94s WALL ( 1278 calls) cegterg:last : 3.45s CPU 3.46s WALL ( 518 calls) cdiaghg:chol : 2.63s CPU 2.48s WALL ( 1796 calls) cdiaghg:inve : 2.02s CPU 1.85s WALL ( 1796 calls) cdiaghg:para : 4.05s CPU 3.66s WALL ( 3592 calls) Called by h_psi: h_psi:vloc : 290.25s CPU 170.08s WALL ( 1810 calls) h_psi:vnl : 41.49s CPU 27.29s WALL ( 1810 calls) add_vuspsi : 20.65s CPU 13.52s WALL ( 1810 calls) General routines calbec : 33.66s CPU 20.34s WALL ( 2328 calls) fft : 1.62s CPU 0.91s WALL ( 1162 calls) ffts : 0.35s CPU 0.17s WALL ( 300 calls) fftw : 359.24s CPU 204.65s WALL ( 790236 calls) interpolate : 0.64s CPU 0.34s WALL ( 300 calls) Parallel routines fft_scatter : 195.38s CPU 117.75s WALL ( 791698 calls) PWSCF : 9m57.30s CPU 6m22.55s WALL This run was terminated on: 17:19:27 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=