Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:58:42 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 72 processors 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 file Ni.rel-pbe-n-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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 47 13 2435 1487 221 Max 66 48 14 2439 1511 224 Sum 4687 3403 955 175455 107777 15943 bravais-lattice index = 14 lattice parameter (alat) = 16.0041 a.u. unit-cell volume = 2395.5632 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 170.00 number of Kohn-Sham states= 204 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 16.004089 celldm(2)= 1.000000 celldm(3)= 0.674814 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 0.674814 ) 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 1.481890 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Hf 12.00 178.49000 Hf( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ni 10.00 58.69340 Ni( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) ( 0.3374070 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3374070 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3374070 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3374070 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3374070 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3374070 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3374070 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3374070 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3374070 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3374070 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3374070 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3374070 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3704724), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7409449), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3704724), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7409449), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3704724), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7409449), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 175455 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 107777 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 384, 204) NL pseudopotentials 1.79 Mb ( 192, 612) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2437) G-vector shells 0.01 Mb ( 1195) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.78 Mb ( 384, 816) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 3.81 Mb ( 612, 2, 204) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 169.97787, renormalised to 170.00000 Starting wfc are 284 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 77.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 17.9 secs total energy = -1570.25892324 Ry Harris-Foulkes estimate = -1573.36076217 Ry estimated scf accuracy < 3.59960695 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 6.8 total cpu time spent up to now is 36.4 secs total energy = -1565.59377091 Ry Harris-Foulkes estimate = -1595.06573170 Ry estimated scf accuracy < 201.45512793 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 5.6 total cpu time spent up to now is 56.0 secs total energy = -1572.36014563 Ry Harris-Foulkes estimate = -1573.56839688 Ry estimated scf accuracy < 4.92779246 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 3.1 total cpu time spent up to now is 66.5 secs total energy = -1572.85331733 Ry Harris-Foulkes estimate = -1572.91697958 Ry estimated scf accuracy < 0.38887720 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 6.3 total cpu time spent up to now is 80.5 secs total energy = -1572.90466984 Ry Harris-Foulkes estimate = -1572.92375709 Ry estimated scf accuracy < 0.17838459 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 2.4 total cpu time spent up to now is 89.5 secs total energy = -1572.90430411 Ry Harris-Foulkes estimate = -1572.91114138 Ry estimated scf accuracy < 0.05765212 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-05, avg # of iterations = 3.8 total cpu time spent up to now is 99.2 secs total energy = -1572.90732175 Ry Harris-Foulkes estimate = -1572.90979119 Ry estimated scf accuracy < 0.03037290 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 1.7 total cpu time spent up to now is 107.8 secs total energy = -1572.90841126 Ry Harris-Foulkes estimate = -1572.90899639 Ry estimated scf accuracy < 0.00632446 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-06, avg # of iterations = 6.3 total cpu time spent up to now is 120.2 secs total energy = -1572.90884403 Ry Harris-Foulkes estimate = -1572.90922945 Ry estimated scf accuracy < 0.00743867 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-06, avg # of iterations = 1.0 total cpu time spent up to now is 128.3 secs total energy = -1572.90903723 Ry Harris-Foulkes estimate = -1572.90906653 Ry estimated scf accuracy < 0.00022749 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 4.4 total cpu time spent up to now is 140.0 secs total energy = -1572.90907176 Ry Harris-Foulkes estimate = -1572.90907336 Ry estimated scf accuracy < 0.00001898 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 2.8 total cpu time spent up to now is 150.4 secs total energy = -1572.90907292 Ry Harris-Foulkes estimate = -1572.90907386 Ry estimated scf accuracy < 0.00003122 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 1.0 total cpu time spent up to now is 158.6 secs total energy = -1572.90907301 Ry Harris-Foulkes estimate = -1572.90907332 Ry estimated scf accuracy < 0.00000624 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-09, avg # of iterations = 1.3 total cpu time spent up to now is 166.9 secs total energy = -1572.90907325 Ry Harris-Foulkes estimate = -1572.90907328 Ry estimated scf accuracy < 0.00000073 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-10, avg # of iterations = 4.0 total cpu time spent up to now is 177.1 secs total energy = -1572.90907330 Ry Harris-Foulkes estimate = -1572.90907330 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 4.3 total cpu time spent up to now is 190.7 secs total energy = -1572.90907332 Ry Harris-Foulkes estimate = -1572.90907331 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-12, avg # of iterations = 3.3 total cpu time spent up to now is 202.1 secs total energy = -1572.90907332 Ry Harris-Foulkes estimate = -1572.90907332 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-12, avg # of iterations = 2.0 total cpu time spent up to now is 211.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13445 PWs) bands (ev): -47.8208 -47.8208 -47.8184 -47.8184 -47.8184 -47.8184 -47.8158 -47.8158 -47.8158 -47.8158 -47.8148 -47.8148 -47.4756 -47.4756 -47.4754 -47.4754 -47.4002 -47.4002 -47.4000 -47.4000 -22.1642 -22.1642 -22.1600 -22.1600 -22.1596 -22.1596 -22.1483 -22.1483 -22.1467 -22.1467 -22.1372 -22.1372 -21.9134 -21.9134 -21.9119 -21.9119 -21.7396 -21.7396 -21.7338 -21.7338 -14.5590 -14.5590 -14.5538 -14.5538 -14.5271 -14.5271 -14.5101 -14.5101 -14.4989 -14.4989 -14.4864 -14.4864 -14.4747 -14.4747 -14.4491 -14.4491 -14.4484 -14.4484 -14.4365 -14.4365 -14.4244 -14.4244 -14.4218 -14.4218 -14.4173 -14.4173 -14.3810 -14.3810 -14.2404 -14.2404 -14.2119 -14.2119 -14.0890 -14.0890 -14.0889 -14.0889 -13.7078 -13.7078 -13.7049 -13.7049 2.0808 2.0808 3.4650 3.4650 3.4840 3.4840 4.4270 4.4270 4.4473 4.4473 4.7652 4.7652 7.5221 7.5221 8.4576 8.4576 8.6850 8.6850 8.8934 8.8934 8.9697 8.9697 9.4131 9.4131 9.5958 9.5958 9.6041 9.6041 9.7900 9.7900 9.8926 9.8926 10.1250 10.1250 10.5987 10.5987 10.8749 10.8749 11.2147 11.2147 11.2640 11.2640 11.4595 11.4595 11.6872 11.6872 11.7963 11.7963 11.8040 11.8040 11.9508 11.9508 11.9629 11.9629 11.9879 11.9879 12.0058 12.0058 12.0736 12.0736 12.0787 12.0787 12.1930 12.1930 12.2102 12.2102 12.4785 12.4785 12.8538 12.8538 12.8899 12.8899 12.9518 12.9518 13.1433 13.1433 13.2476 13.2476 13.2795 13.2795 13.6501 13.6501 13.7175 13.7175 13.7375 13.7375 13.8609 13.8609 13.9333 13.9333 13.9960 13.9960 14.1304 14.1304 14.1792 14.1792 14.3704 14.3704 14.6387 14.6387 15.9358 15.9358 16.2039 16.2039 16.3290 16.3290 16.3405 16.3405 16.3453 16.3453 16.3839 16.3839 16.4328 16.4328 16.4428 16.4428 16.4954 16.4954 16.5051 16.5051 16.5468 16.5468 16.7915 16.9047 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5470 0.5470 0.0324 0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3705 ( 13452 PWs) bands (ev): -47.8199 -47.8199 -47.8181 -47.8181 -47.8180 -47.8180 -47.8162 -47.8162 -47.8162 -47.8162 -47.8157 -47.8157 -47.4646 -47.4646 -47.4645 -47.4645 -47.4113 -47.4113 -47.4112 -47.4112 -22.1603 -22.1603 -22.1581 -22.1581 -22.1580 -22.1580 -22.1501 -22.1501 -22.1488 -22.1488 -22.1412 -22.1412 -21.8857 -21.8857 -21.8834 -21.8834 -21.7629 -21.7629 -21.7577 -21.7577 -14.5374 -14.5374 -14.5131 -14.5131 -14.5104 -14.5104 -14.5052 -14.5052 -14.4881 -14.4881 -14.4880 -14.4880 -14.4756 -14.4756 -14.4364 -14.4364 -14.4306 -14.4306 -14.4233 -14.4233 -14.4207 -14.4207 -14.3894 -14.3894 -14.3837 -14.3837 -14.3670 -14.3670 -14.2221 -14.2221 -14.1988 -14.1988 -14.1151 -14.1151 -14.1088 -14.1088 -13.8396 -13.8396 -13.8354 -13.8354 2.3876 2.3876 3.6516 3.6516 3.6681 3.6681 4.2275 4.2275 4.3880 4.3880 4.4034 4.4034 7.9097 7.9097 8.2936 8.2936 8.3259 8.3259 8.9411 8.9411 8.9716 8.9716 9.1709 9.1709 9.2340 9.2340 10.0224 10.0224 10.2494 10.2494 10.2515 10.2515 10.4064 10.4064 10.4495 10.4495 10.7117 10.7117 10.7912 10.7912 10.9962 10.9962 11.1616 11.1616 11.2864 11.2864 11.2932 11.2932 11.8136 11.8136 11.9381 11.9381 12.0605 12.0605 12.0705 12.0705 12.1305 12.1305 12.1562 12.1562 12.3780 12.3780 12.3875 12.3875 12.5022 12.5022 12.6087 12.6087 12.8214 12.8214 12.8990 12.8990 13.2594 13.2594 13.3300 13.3300 13.3557 13.3557 13.3933 13.3933 13.4113 13.4113 13.4174 13.4174 13.5863 13.5863 14.0015 14.0015 14.0645 14.0645 14.1251 14.1251 14.3698 14.3698 14.7580 14.7580 14.9421 14.9421 15.1676 15.1676 15.9093 15.9093 15.9579 15.9579 16.0042 16.0042 16.0602 16.0602 16.1744 16.1744 16.1820 16.1820 16.2062 16.2062 16.4043 16.4043 16.4413 16.4413 16.5239 16.5239 16.6943 16.6943 16.9110 16.9110 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9936 0.9936 0.6418 0.6418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7409 ( 13536 PWs) bands (ev): -47.8178 -47.8178 -47.8178 -47.8178 -47.8171 -47.8171 -47.8171 -47.8171 -47.8171 -47.8171 -47.8171 -47.8171 -47.4380 -47.4380 -47.4380 -47.4380 -47.4380 -47.4380 -47.4380 -47.4380 -22.1544 -22.1544 -22.1544 -22.1544 -22.1538 -22.1538 -22.1538 -22.1538 -22.1509 -22.1509 -22.1509 -22.1509 -21.8223 -21.8223 -21.8223 -21.8223 -21.8183 -21.8183 -21.8183 -21.8183 -14.5223 -14.5223 -14.5223 -14.5223 -14.5103 -14.5103 -14.5103 -14.5103 -14.4816 -14.4816 -14.4816 -14.4816 -14.4439 -14.4439 -14.4439 -14.4439 -14.4254 -14.4254 -14.4254 -14.4254 -14.3980 -14.3980 -14.3980 -14.3980 -14.1743 -14.1743 -14.1743 -14.1743 -14.1555 -14.1555 -14.1555 -14.1555 -14.1364 -14.1364 -14.1364 -14.1364 -14.1265 -14.1265 -14.1265 -14.1265 3.2092 3.2092 3.2092 3.2092 4.0894 4.0894 4.0894 4.0894 4.0930 4.0930 4.0930 4.0930 8.4107 8.4107 8.4107 8.4107 8.4416 8.4416 8.4416 8.4416 8.9194 8.9194 8.9194 8.9194 9.7165 9.7165 9.7165 9.7165 10.0985 10.0985 10.0985 10.0985 10.3359 10.3359 10.3359 10.3359 10.4958 10.4958 10.4958 10.4958 11.2225 11.2225 11.2225 11.2225 11.2819 11.2819 11.2819 11.2819 11.6294 11.6294 11.6294 11.6294 12.1710 12.1710 12.1710 12.1710 12.1823 12.1823 12.1823 12.1823 12.6646 12.6646 12.6646 12.6646 12.7634 12.7634 12.7634 12.7634 12.8271 12.8271 12.8271 12.8271 13.1417 13.1417 13.1417 13.1417 13.2026 13.2026 13.2026 13.2026 14.1471 14.1471 14.1471 14.1471 14.1658 14.1658 14.1658 14.1658 14.2828 14.2828 14.2828 14.2828 14.4260 14.4260 14.4260 14.4260 15.7900 15.7900 15.7900 15.7900 15.8978 15.8978 15.8978 15.8978 16.0267 16.0267 16.0267 16.0267 16.1149 16.1149 16.1149 16.1149 16.3773 16.3773 16.3773 16.3773 16.3779 16.3779 16.3779 16.3779 16.4911 16.4911 16.4911 16.4911 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2620 0.2620 0.2620 0.2620 0.0825 0.0825 0.0825 0.0825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13448 PWs) bands (ev): -47.8206 -47.8206 -47.8186 -47.8186 -47.8185 -47.8185 -47.8158 -47.8158 -47.8157 -47.8157 -47.8149 -47.8149 -47.4756 -47.4756 -47.4754 -47.4754 -47.4002 -47.4002 -47.4001 -47.4001 -22.1640 -22.1640 -22.1606 -22.1606 -22.1605 -22.1605 -22.1486 -22.1486 -22.1466 -22.1466 -22.1355 -22.1355 -21.9131 -21.9131 -21.9122 -21.9122 -21.7385 -21.7385 -21.7351 -21.7351 -14.5609 -14.5609 -14.5564 -14.5564 -14.5428 -14.5428 -14.5210 -14.5210 -14.4908 -14.4908 -14.4756 -14.4756 -14.4617 -14.4617 -14.4508 -14.4508 -14.4463 -14.4463 -14.4371 -14.4371 -14.4232 -14.4232 -14.4199 -14.4199 -14.4075 -14.4075 -14.3857 -14.3857 -14.2365 -14.2365 -14.2231 -14.2231 -14.0898 -14.0898 -14.0897 -14.0897 -13.7075 -13.7075 -13.7056 -13.7056 2.3625 2.3625 3.1052 3.1052 3.3929 3.3929 4.3259 4.3259 4.5123 4.5123 4.8058 4.8058 7.7733 7.7733 8.3471 8.3471 8.6107 8.6107 9.0169 9.0169 9.2359 9.2359 9.6056 9.6056 9.6555 9.6555 9.7020 9.7020 9.9612 9.9612 9.9962 9.9962 10.0723 10.0723 10.2742 10.2742 10.7629 10.7629 10.9114 10.9114 11.0710 11.0710 11.1523 11.1523 11.2645 11.2645 11.7470 11.7470 11.7548 11.7548 11.8779 11.8779 11.9646 11.9646 12.0005 12.0005 12.1253 12.1253 12.2164 12.2164 12.2661 12.2661 12.4393 12.4393 12.4883 12.4883 12.7071 12.7071 12.7744 12.7744 12.8679 12.8679 12.9394 12.9394 13.0491 13.0491 13.1154 13.1154 13.2234 13.2234 13.3743 13.3743 13.4336 13.4336 13.6620 13.6620 13.7998 13.7998 14.0683 14.0683 14.1373 14.1373 14.3793 14.3793 14.6853 14.6853 14.9520 14.9520 15.0741 15.0741 15.6645 15.6645 15.7286 15.7286 15.7959 15.7959 15.9075 15.9075 16.1397 16.1397 16.1988 16.1988 16.4057 16.4057 16.5293 16.5293 16.5715 16.5715 16.7067 16.7067 16.7408 16.7408 16.9609 16.9609 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9915 0.9915 0.4223 0.4223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3705 ( 13460 PWs) bands (ev): -47.8198 -47.8198 -47.8182 -47.8182 -47.8181 -47.8181 -47.8162 -47.8162 -47.8161 -47.8161 -47.8157 -47.8157 -47.4646 -47.4646 -47.4645 -47.4645 -47.4113 -47.4113 -47.4112 -47.4112 -22.1602 -22.1602 -22.1589 -22.1589 -22.1585 -22.1585 -22.1505 -22.1505 -22.1488 -22.1488 -22.1397 -22.1397 -21.8852 -21.8852 -21.8840 -21.8840 -21.7619 -21.7619 -21.7587 -21.7587 -14.5452 -14.5452 -14.5179 -14.5179 -14.5055 -14.5055 -14.5026 -14.5026 -14.4897 -14.4897 -14.4796 -14.4796 -14.4689 -14.4689 -14.4376 -14.4376 -14.4322 -14.4322 -14.4229 -14.4229 -14.4213 -14.4213 -14.4034 -14.4034 -14.3764 -14.3764 -14.3636 -14.3636 -14.2187 -14.2187 -14.2041 -14.2041 -14.1152 -14.1152 -14.1090 -14.1090 -13.8388 -13.8388 -13.8363 -13.8363 2.6533 2.6533 3.3342 3.3342 3.5762 3.5762 4.2984 4.2984 4.3202 4.3202 4.4282 4.4282 7.7987 7.7987 8.2462 8.2462 8.2569 8.2569 8.6630 8.6630 9.1522 9.1522 9.6183 9.6183 9.7143 9.7143 9.8527 9.8527 10.1693 10.1693 10.3005 10.3005 10.3726 10.3726 10.5632 10.5632 10.6351 10.6351 10.9074 10.9074 11.1516 11.1516 11.2353 11.2353 11.2837 11.2837 11.4624 11.4624 11.5931 11.5931 11.7129 11.7129 11.9216 11.9216 12.0833 12.0833 12.1281 12.1281 12.2627 12.2627 12.3988 12.3988 12.4628 12.4628 12.5149 12.5149 12.6907 12.6907 12.8596 12.8596 12.9227 12.9227 12.9816 12.9816 13.1150 13.1150 13.3295 13.3295 13.3547 13.3547 13.5551 13.5551 13.6151 13.6151 13.7193 13.7193 13.8599 13.8599 14.0224 14.0224 14.1108 14.1108 14.6274 14.6274 14.8324 14.8324 14.9602 14.9602 15.0050 15.0050 15.2744 15.2744 15.5844 15.5844 15.7434 15.7434 15.8071 15.8071 15.9159 15.9159 16.0922 16.0922 16.2788 16.2788 16.4103 16.4103 16.4920 16.4920 16.5509 16.5509 16.7114 16.7114 16.7747 16.7747 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8361 0.8361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7409 ( 13440 PWs) bands (ev): -47.8178 -47.8178 -47.8178 -47.8178 -47.8171 -47.8171 -47.8171 -47.8171 -47.8171 -47.8171 -47.8171 -47.8171 -47.4380 -47.4380 -47.4380 -47.4380 -47.4380 -47.4380 -47.4380 -47.4380 -22.1548 -22.1548 -22.1548 -22.1548 -22.1539 -22.1539 -22.1538 -22.1538 -22.1497 -22.1497 -22.1497 -22.1497 -21.8212 -21.8212 -21.8212 -21.8212 -21.8190 -21.8190 -21.8190 -21.8190 -14.5250 -14.5250 -14.5247 -14.5247 -14.4984 -14.4984 -14.4978 -14.4978 -14.4798 -14.4798 -14.4795 -14.4795 -14.4514 -14.4514 -14.4506 -14.4506 -14.4233 -14.4233 -14.4225 -14.4225 -14.4069 -14.4069 -14.4063 -14.4063 -14.1737 -14.1737 -14.1736 -14.1736 -14.1573 -14.1573 -14.1572 -14.1572 -14.1320 -14.1320 -14.1319 -14.1319 -14.1266 -14.1266 -14.1265 -14.1265 3.4208 3.4208 3.4216 3.4216 3.8892 3.8892 3.8925 3.8925 4.0231 4.0231 4.0255 4.0255 8.0957 8.0957 8.1026 8.1026 8.2885 8.2885 8.2895 8.2895 9.2515 9.2515 9.2670 9.2670 9.7219 9.7219 9.7370 9.7370 10.2203 10.2203 10.2273 10.2273 10.4432 10.4432 10.5402 10.5402 10.7971 10.7971 10.8630 10.8630 11.2841 11.2841 11.2956 11.2956 11.3556 11.3556 11.3662 11.3662 11.8471 11.8471 11.8608 11.8608 12.1624 12.1624 12.1915 12.1915 12.1999 12.1999 12.2313 12.2313 12.3238 12.3238 12.3731 12.3731 12.5513 12.5513 12.6113 12.6113 12.7993 12.7993 12.8133 12.8133 13.2033 13.2033 13.2356 13.2356 13.3040 13.3040 13.3163 13.3163 13.8014 13.8014 13.8865 13.8865 14.0577 14.0577 14.1528 14.1528 14.4084 14.4084 14.4126 14.4126 14.7069 14.7069 14.7138 14.7138 14.9884 14.9884 15.0141 15.0141 15.4186 15.4186 15.4299 15.4299 15.5128 15.5128 15.5376 15.5376 15.8299 15.8299 15.8425 15.8425 16.1676 16.1676 16.1965 16.1965 16.2723 16.2723 16.2727 16.2727 16.5488 16.5488 16.5837 16.5837 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.1893 0.1893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13410 PWs) bands (ev): -47.8206 -47.8206 -47.8186 -47.8186 -47.8186 -47.8186 -47.8157 -47.8157 -47.8157 -47.8157 -47.8149 -47.8149 -47.4755 -47.4755 -47.4755 -47.4755 -47.4001 -47.4001 -47.4001 -47.4001 -22.1638 -22.1638 -22.1610 -22.1610 -22.1608 -22.1608 -22.1484 -22.1484 -22.1466 -22.1466 -22.1348 -22.1348 -21.9126 -21.9126 -21.9126 -21.9126 -21.7367 -21.7367 -21.7367 -21.7367 -14.5637 -14.5637 -14.5558 -14.5558 -14.5424 -14.5424 -14.5331 -14.5331 -14.4845 -14.4845 -14.4703 -14.4703 -14.4615 -14.4615 -14.4453 -14.4453 -14.4445 -14.4445 -14.4426 -14.4426 -14.4203 -14.4203 -14.4202 -14.4202 -14.3999 -14.3999 -14.3895 -14.3895 -14.2347 -14.2347 -14.2290 -14.2290 -14.0902 -14.0902 -14.0901 -14.0901 -13.7067 -13.7067 -13.7064 -13.7064 2.7523 2.7523 2.7657 2.7657 3.2492 3.2492 4.2107 4.2107 4.7166 4.7166 4.7296 4.7296 8.1732 8.1732 8.4523 8.4523 8.5127 8.5127 8.8609 8.8609 8.8830 8.8830 9.4959 9.4959 9.6743 9.6743 9.7212 9.7212 9.7421 9.7421 10.3278 10.3278 10.4509 10.4509 10.5039 10.5039 10.7488 10.7488 10.7912 10.7912 11.0031 11.0031 11.1107 11.1107 11.1808 11.1808 11.7275 11.7275 11.7519 11.7519 11.7841 11.7841 11.8154 11.8154 12.2119 12.2119 12.2260 12.2260 12.2670 12.2670 12.2823 12.2823 12.3010 12.3010 12.3323 12.3323 12.6899 12.6899 12.8504 12.8504 12.9065 12.9065 12.9937 12.9937 12.9982 12.9982 13.0547 13.0547 13.1197 13.1197 13.1216 13.1216 13.5401 13.5401 13.6168 13.6168 13.8193 13.8193 14.1332 14.1332 14.4796 14.4796 14.5068 14.5068 14.7384 14.7384 14.9416 14.9416 15.4067 15.4067 15.4219 15.4219 15.4911 15.4911 15.8386 15.8386 15.9645 15.9645 16.0296 16.0296 16.2215 16.2215 16.2886 16.2886 16.3022 16.3022 16.5061 16.5061 16.5773 16.5773 16.5912 16.5912 16.6515 16.6515 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4971 0.4971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3705 ( 13473 PWs) bands (ev): -47.8198 -47.8198 -47.8181 -47.8181 -47.8181 -47.8181 -47.8162 -47.8162 -47.8162 -47.8162 -47.8158 -47.8158 -47.4645 -47.4645 -47.4645 -47.4645 -47.4112 -47.4112 -47.4112 -47.4112 -22.1599 -22.1599 -22.1594 -22.1594 -22.1588 -22.1588 -22.1504 -22.1504 -22.1489 -22.1489 -22.1392 -22.1392 -21.8847 -21.8847 -21.8847 -21.8847 -21.7603 -21.7603 -21.7603 -21.7603 -14.5481 -14.5481 -14.5166 -14.5166 -14.5079 -14.5079 -14.5048 -14.5048 -14.4872 -14.4872 -14.4736 -14.4736 -14.4676 -14.4676 -14.4343 -14.4343 -14.4312 -14.4312 -14.4258 -14.4258 -14.4188 -14.4188 -14.4138 -14.4138 -14.3761 -14.3761 -14.3600 -14.3600 -14.2181 -14.2181 -14.2058 -14.2058 -14.1154 -14.1154 -14.1090 -14.1090 -13.8377 -13.8377 -13.8374 -13.8374 3.0163 3.0163 3.0298 3.0298 3.4452 3.4452 4.1805 4.1805 4.4340 4.4340 4.4453 4.4453 7.8239 7.8239 8.2965 8.2965 8.3681 8.3681 8.7128 8.7128 8.7878 8.7878 9.0561 9.0561 10.0684 10.0684 10.2218 10.2218 10.3484 10.3484 10.4115 10.4115 10.5149 10.5149 10.5673 10.5673 10.8446 10.8446 10.9927 10.9927 11.0497 11.0497 11.1858 11.1858 11.2541 11.2541 11.2603 11.2603 11.7840 11.7840 11.8702 11.8702 11.8758 11.8758 11.9215 11.9215 12.1467 12.1467 12.1912 12.1912 12.3437 12.3437 12.3981 12.3981 12.4368 12.4368 12.5960 12.5960 12.7059 12.7059 12.9948 12.9948 13.0355 13.0355 13.3172 13.3172 13.3325 13.3325 13.3923 13.3923 13.5174 13.5174 13.5683 13.5683 13.7211 13.7211 13.7883 13.7883 13.9973 13.9973 14.0255 14.0255 14.6973 14.6973 14.7257 14.7257 14.8098 14.8098 15.0964 15.0964 15.2506 15.2506 15.6749 15.6749 15.7047 15.7047 15.8419 15.8419 15.9898 15.9898 15.9994 15.9994 16.1829 16.1829 16.2474 16.2474 16.2640 16.2640 16.4840 16.4840 16.5849 16.5849 16.6301 16.6301 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7409 ( 13422 PWs) bands (ev): -47.8177 -47.8177 -47.8177 -47.8177 -47.8171 -47.8171 -47.8171 -47.8171 -47.8171 -47.8171 -47.8171 -47.8171 -47.4380 -47.4380 -47.4380 -47.4380 -47.4380 -47.4380 -47.4380 -47.4380 -22.1550 -22.1550 -22.1550 -22.1550 -22.1540 -22.1540 -22.1540 -22.1540 -22.1492 -22.1492 -22.1492 -22.1492 -21.8201 -21.8201 -21.8201 -21.8201 -21.8201 -21.8201 -21.8201 -21.8201 -14.5256 -14.5256 -14.5256 -14.5256 -14.4905 -14.4905 -14.4905 -14.4905 -14.4806 -14.4806 -14.4806 -14.4806 -14.4542 -14.4542 -14.4542 -14.4542 -14.4176 -14.4176 -14.4176 -14.4176 -14.4159 -14.4159 -14.4159 -14.4159 -14.1735 -14.1735 -14.1735 -14.1735 -14.1578 -14.1578 -14.1578 -14.1578 -14.1296 -14.1296 -14.1296 -14.1296 -14.1271 -14.1271 -14.1271 -14.1271 3.7006 3.7006 3.7006 3.7007 3.7128 3.7128 3.7128 3.7128 3.8890 3.8890 3.8890 3.8890 8.0496 8.0496 8.0496 8.0496 8.5361 8.5361 8.5361 8.5361 8.6173 8.6173 8.6173 8.6173 10.2235 10.2235 10.2235 10.2235 10.3095 10.3095 10.3095 10.3095 10.6162 10.6162 10.6162 10.6162 11.1972 11.1972 11.1972 11.1972 11.2273 11.2273 11.2273 11.2273 11.2344 11.2344 11.2344 11.2344 11.7662 11.7662 11.7662 11.7662 12.2097 12.2097 12.2097 12.2097 12.2297 12.2297 12.2297 12.2297 12.4441 12.4441 12.4441 12.4441 12.5242 12.5242 12.5242 12.5242 12.7044 12.7044 12.7044 12.7044 13.3547 13.3547 13.3547 13.3547 13.3675 13.3675 13.3675 13.3675 13.4295 13.4295 13.4295 13.4295 14.1210 14.1210 14.1210 14.1210 14.2070 14.2070 14.2070 14.2070 14.6227 14.6227 14.6227 14.6227 15.2997 15.2997 15.2997 15.2997 15.3044 15.3044 15.3044 15.3044 15.3896 15.3896 15.3896 15.3896 15.8714 15.8714 15.8714 15.8714 16.0077 16.0077 16.0077 16.0077 16.0212 16.0212 16.0212 16.0212 16.4704 16.4704 16.4704 16.4704 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7066 0.7066 0.7066 0.7066 0.0043 0.0043 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.1330 ev ! total energy = -1572.90907332 Ry Harris-Foulkes estimate = -1572.90907332 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -282.01894370 Ry hartree contribution = 234.54220423 Ry xc contribution = -574.34119506 Ry ewald contribution = -951.08998870 Ry smearing contrib. (-TS) = -0.00115008 Ry convergence has been achieved in 18 iterations Writing output data file Hf5NiSb3.save init_run : 4.74s CPU 4.86s WALL ( 1 calls) electrons : 201.61s CPU 203.26s WALL ( 1 calls) Called by init_run: wfcinit : 4.10s CPU 4.15s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 172.06s CPU 173.35s WALL ( 18 calls) sum_band : 24.88s CPU 25.17s WALL ( 18 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.13s CPU 0.13s WALL ( 19 calls) newd : 4.46s CPU 4.49s WALL ( 19 calls) mix_rho : 0.12s CPU 0.12s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.36s WALL ( 333 calls) cegterg : 166.20s CPU 167.41s WALL ( 162 calls) Called by sum_band: sum_band:bec : 3.79s CPU 3.80s WALL ( 162 calls) addusdens : 1.87s CPU 1.87s WALL ( 18 calls) Called by *egterg: h_psi : 92.38s CPU 93.48s WALL ( 734 calls) s_psi : 17.00s CPU 17.00s WALL ( 734 calls) g_psi : 0.14s CPU 0.12s WALL ( 563 calls) cdiaghg : 42.75s CPU 42.88s WALL ( 725 calls) cegterg:over : 6.71s CPU 6.69s WALL ( 563 calls) cegterg:upda : 4.58s CPU 4.60s WALL ( 563 calls) cegterg:last : 2.08s CPU 2.08s WALL ( 162 calls) cdiaghg:chol : 2.28s CPU 2.31s WALL ( 725 calls) cdiaghg:inve : 1.81s CPU 1.82s WALL ( 725 calls) cdiaghg:para : 3.58s CPU 3.60s WALL ( 1450 calls) Called by h_psi: h_psi:vloc : 66.95s CPU 67.93s WALL ( 734 calls) h_psi:vnl : 25.24s CPU 25.34s WALL ( 734 calls) add_vuspsi : 13.70s CPU 13.71s WALL ( 734 calls) General routines calbec : 16.22s CPU 16.32s WALL ( 896 calls) fft : 0.33s CPU 0.34s WALL ( 573 calls) ffts : 0.09s CPU 0.08s WALL ( 148 calls) fftw : 77.19s CPU 78.24s WALL ( 393384 calls) interpolate : 0.17s CPU 0.18s WALL ( 148 calls) Parallel routines fft_scatter : 45.92s CPU 46.40s WALL ( 394105 calls) PWSCF : 3m33.82s CPU 3m37.07s WALL This run was terminated on: 23: 2:19 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=