Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:39:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 23 6 1162 763 120 Max 31 24 7 1169 776 131 Sum 1101 845 241 41917 27725 4555 bravais-lattice index = 14 lattice parameter (alat) = 7.5600 a.u. unit-cell volume = 659.2993 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 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)= 7.560038 celldm(2)= 1.000000 celldm(3)= 1.525846 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.525846 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.655374 ) PseudoPot. # 1 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. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Sb 5.00 121.76000 Sb( 1.00) Cu 11.00 63.54600 Cu( 1.00) 16 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1638435), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3276870), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1638435), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3276870), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1638435), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3276870), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1638435), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3276870), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1638435), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3276870), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1638435), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3276870), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1638435), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3276870), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1638435), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3276870), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1638435), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3276870), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1638435), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3276870), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 41917 G-vectors FFT dimensions: ( 40, 40, 60) Smooth grid: 27725 G-vectors FFT dimensions: ( 36, 36, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 208, 64) NL pseudopotentials 0.32 Mb ( 104, 204) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1165) G-vector shells 0.00 Mb ( 598) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 208, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.40 Mb ( 204, 2, 64) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 53.99791, renormalised to 54.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 30.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 4.0 total cpu time spent up to now is 12.3 secs total energy = -530.69786253 Ry Harris-Foulkes estimate = -530.78229853 Ry estimated scf accuracy < 0.12452818 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 2.8 total cpu time spent up to now is 16.5 secs total energy = -530.68691566 Ry Harris-Foulkes estimate = -530.81935613 Ry estimated scf accuracy < 0.31540024 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 2.1 total cpu time spent up to now is 20.3 secs total energy = -530.74216010 Ry Harris-Foulkes estimate = -530.76105919 Ry estimated scf accuracy < 0.05225966 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-05, avg # of iterations = 2.2 total cpu time spent up to now is 23.7 secs total energy = -530.75025666 Ry Harris-Foulkes estimate = -530.75517453 Ry estimated scf accuracy < 0.01388695 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 2.2 total cpu time spent up to now is 27.2 secs total energy = -530.75224875 Ry Harris-Foulkes estimate = -530.75429704 Ry estimated scf accuracy < 0.00658254 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 2.0 total cpu time spent up to now is 30.5 secs total energy = -530.75321236 Ry Harris-Foulkes estimate = -530.75321984 Ry estimated scf accuracy < 0.00002983 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 4.0 total cpu time spent up to now is 35.9 secs total energy = -530.75323866 Ry Harris-Foulkes estimate = -530.75323963 Ry estimated scf accuracy < 0.00000329 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 1.8 total cpu time spent up to now is 39.0 secs total energy = -530.75323895 Ry Harris-Foulkes estimate = -530.75323900 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-10, avg # of iterations = 3.1 total cpu time spent up to now is 43.4 secs total energy = -530.75323903 Ry Harris-Foulkes estimate = -530.75323904 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-11, avg # of iterations = 2.0 total cpu time spent up to now is 46.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3445 PWs) bands (ev): -1.4524 -1.4524 0.9198 0.9198 4.1646 4.1646 6.1795 6.1795 6.4210 6.4210 6.4362 6.4362 6.6326 6.6326 6.7174 6.7174 6.8342 6.8342 7.1698 7.1698 7.2687 7.2687 7.4808 7.4808 7.7888 7.7888 7.8154 7.8154 7.8236 7.8236 7.9221 7.9221 8.0116 8.0116 8.1478 8.1478 8.1773 8.1773 8.2428 8.2428 8.2938 8.2938 8.3215 8.3215 8.3227 8.3227 8.4102 8.4102 8.5759 8.5759 9.7737 9.7737 11.9019 11.9019 12.3727 12.3727 12.4877 12.4877 13.5461 13.5461 13.8565 13.8565 15.5364 15.5364 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 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 0.1638 ( 3473 PWs) bands (ev): -1.2257 -1.2257 0.3626 0.3626 4.6545 4.6545 6.0477 6.0477 6.4171 6.4171 6.4193 6.4193 6.6366 6.6366 6.7656 6.7656 7.0876 7.0876 7.2189 7.2189 7.2919 7.2919 7.4457 7.4457 7.6356 7.6356 7.7387 7.7387 7.7635 7.7635 7.8440 7.8440 7.8944 7.8944 7.9368 7.9368 8.0353 8.0353 8.1445 8.1445 8.3353 8.3353 8.4027 8.4027 8.4786 8.4786 8.9794 8.9794 9.2154 9.2154 9.6458 9.6458 11.3174 11.3174 11.6717 11.6717 12.2508 12.2508 13.9767 13.9767 14.2393 14.2393 14.8582 14.8582 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 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 0.0000-0.3277 ( 3472 PWs) bands (ev): -0.6847 -0.6847 -0.4382 -0.4382 5.4298 5.4298 5.4531 5.4531 6.4096 6.4096 6.4134 6.4134 6.6409 6.6409 6.8250 6.8250 7.2726 7.2726 7.2823 7.2823 7.4395 7.4395 7.4427 7.4427 7.5404 7.5404 7.6087 7.6087 7.6504 7.6504 7.7872 7.7872 7.7922 7.7922 7.8375 7.8375 8.0501 8.0501 8.1359 8.1359 8.3474 8.3474 8.4042 8.4042 9.1581 9.1581 9.2150 9.2150 9.6762 9.6762 9.9541 9.9541 10.5312 10.5312 10.7947 10.7947 12.4075 12.4075 12.7661 12.7661 14.2205 14.2205 14.7075 14.7075 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 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 3472 PWs) bands (ev): -1.2147 -1.2147 1.0107 1.0107 4.3911 4.3911 5.9014 5.9014 6.2681 6.2681 6.4028 6.4028 6.4684 6.4684 6.6815 6.6815 6.8550 6.8550 7.0682 7.0682 7.2576 7.2576 7.3558 7.3558 7.4171 7.4171 7.4856 7.4856 7.6458 7.6458 7.8959 7.8959 7.9795 7.9795 8.0369 8.0369 8.0774 8.0774 8.2092 8.2092 8.2436 8.2436 8.2647 8.2647 8.3531 8.3531 8.3940 8.3940 9.1795 9.1795 10.3489 10.3489 10.5552 10.5552 12.3598 12.3598 13.0126 13.0126 13.8595 13.8595 14.5614 14.5614 15.6646 15.6646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1638 ( 3467 PWs) bands (ev): -0.9938 -0.9938 0.5185 0.5185 4.6674 4.6674 6.0088 6.0088 6.1094 6.1094 6.3958 6.3958 6.4884 6.4884 6.6790 6.6790 7.0420 7.0420 7.1320 7.1320 7.1995 7.1995 7.2915 7.2915 7.3506 7.3506 7.4797 7.4797 7.6265 7.6265 7.8456 7.8456 7.9336 7.9336 8.0230 8.0230 8.0976 8.0976 8.1700 8.1700 8.3078 8.3078 8.3420 8.3420 8.4668 8.4668 8.6681 8.6681 9.5340 9.5340 9.6277 9.6277 11.2461 11.2461 11.8026 11.8026 13.0039 13.0039 13.6128 13.6128 14.7367 14.7367 15.0190 15.0190 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 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 0.1667-0.3277 ( 3480 PWs) bands (ev): -0.4753 -0.4753 -0.2256 -0.2256 5.2280 5.2280 5.3701 5.3701 6.1908 6.1908 6.3863 6.3863 6.5766 6.5766 6.6813 6.6813 7.0330 7.0330 7.2341 7.2341 7.2566 7.2566 7.3129 7.3129 7.3624 7.3624 7.4528 7.4528 7.6055 7.6055 7.7174 7.7174 7.8813 7.8813 8.0173 8.0173 8.1023 8.1023 8.1683 8.1683 8.3201 8.3201 8.3581 8.3581 8.9251 8.9251 8.9824 8.9824 9.5746 9.5746 10.3162 10.3162 10.6545 10.6545 10.9531 10.9531 12.8903 12.8903 13.4203 13.4203 14.9029 14.9029 15.2631 15.2631 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 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3480 PWs) bands (ev): -0.5380 -0.5380 1.0290 1.0290 4.7261 4.7261 5.0513 5.0513 5.5856 5.5856 6.4079 6.4079 6.5746 6.5746 6.7236 6.7236 6.7995 6.7995 6.8545 6.8545 6.9064 6.9064 7.1621 7.1621 7.2287 7.2287 7.4417 7.4417 7.6545 7.6545 7.7333 7.7333 7.9440 7.9440 7.9642 7.9642 8.0392 8.0392 8.0944 8.0944 8.2295 8.2295 8.2445 8.2445 8.4954 8.4954 8.5763 8.5763 9.3169 9.3169 9.8217 9.8217 10.3866 10.3866 12.6313 12.6313 12.9933 12.9933 14.5005 14.5005 15.3680 15.3680 15.5655 15.5655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1638 ( 3472 PWs) bands (ev): -0.3429 -0.3429 0.7939 0.7939 4.1401 4.1401 5.0901 5.0901 5.8752 5.8752 6.3955 6.3955 6.4542 6.4542 6.7412 6.7412 6.8189 6.8189 6.9211 6.9211 7.0053 7.0053 7.1402 7.1402 7.2455 7.2455 7.4351 7.4351 7.6977 7.6977 7.8142 7.8142 7.8834 7.8834 8.0005 8.0005 8.0883 8.0883 8.1505 8.1505 8.2214 8.2214 8.2887 8.2887 8.3710 8.3710 8.8729 8.8729 9.1485 9.1485 10.7107 10.7107 10.9437 10.9437 12.3757 12.3757 12.8974 12.8974 13.6487 13.6487 14.8385 14.8385 15.0538 15.0538 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 0.7725 0.7725 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 0.3333-0.3277 ( 3466 PWs) bands (ev): 0.0839 0.0839 0.3073 0.3073 4.1667 4.1667 4.4907 4.4907 6.2108 6.2108 6.3604 6.3604 6.3839 6.3839 6.7804 6.7804 6.8106 6.8106 6.9212 6.9212 7.1127 7.1127 7.1647 7.1647 7.2578 7.2578 7.4212 7.4212 7.7186 7.7186 7.7995 7.7995 7.8436 7.8436 8.0174 8.0174 8.1816 8.1816 8.1879 8.1879 8.2330 8.2330 8.3037 8.3037 8.4362 8.4362 8.6232 8.6232 10.4467 10.4467 11.0920 11.0920 11.4322 11.4322 11.6584 11.6584 12.9712 12.9712 13.3621 13.3621 14.1364 14.1364 14.2867 14.2867 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 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 3460 PWs) bands (ev): 0.3981 0.3981 0.3981 0.3981 4.7100 4.7100 4.7100 4.7100 5.9413 5.9413 5.9413 5.9413 6.4967 6.4967 6.4967 6.4967 6.8426 6.8426 6.8426 6.8426 6.9793 6.9793 6.9793 6.9793 7.3080 7.3080 7.3080 7.3080 7.7466 7.7466 7.7466 7.7466 7.9165 7.9165 7.9165 7.9165 8.0092 8.0092 8.0092 8.0092 8.2339 8.2339 8.2339 8.2339 8.7773 8.7773 8.7773 8.7773 8.9927 8.9927 8.9927 8.9927 11.7723 11.7723 11.7723 11.7723 13.6999 13.6999 13.6999 13.6999 15.7951 15.7951 15.7951 15.7951 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 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 = 0.0000-0.5000 0.1638 ( 3486 PWs) bands (ev): 0.4889 0.4889 0.4889 0.4889 4.0664 4.0664 4.0664 4.0664 6.2787 6.2787 6.2787 6.2787 6.5016 6.5016 6.5016 6.5016 6.8956 6.8956 6.8956 6.8956 6.9906 6.9906 6.9906 6.9906 7.2972 7.2972 7.2972 7.2972 7.8082 7.8082 7.8082 7.8082 7.9507 7.9507 7.9507 7.9507 8.0372 8.0372 8.0372 8.0372 8.2516 8.2516 8.2516 8.2516 8.5207 8.5207 8.5207 8.5207 9.8898 9.8898 9.8898 9.8898 12.0015 12.0015 12.0015 12.0015 13.6429 13.6429 13.6429 13.6429 14.6585 14.6585 14.6585 14.6585 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 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 = 0.0000-0.5000-0.3277 ( 3460 PWs) bands (ev): 0.5924 0.5924 0.5924 0.5924 3.6148 3.6148 3.6148 3.6148 6.3969 6.3969 6.3969 6.3969 6.5069 6.5069 6.5069 6.5069 6.9229 6.9229 6.9229 6.9229 7.0211 7.0211 7.0211 7.0211 7.2900 7.2900 7.2900 7.2900 7.8312 7.8312 7.8312 7.8312 7.9380 7.9380 7.9380 7.9380 8.1541 8.1541 8.1541 8.1541 8.2619 8.2619 8.2619 8.2619 8.3919 8.3919 8.3919 8.3919 11.4676 11.4676 11.4676 11.4676 12.2235 12.2235 12.2235 12.2235 12.3990 12.3990 12.3990 12.3990 14.3466 14.3467 14.3468 14.3470 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 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 3473 PWs) bands (ev): -0.9825 -0.9825 1.0962 1.0962 4.6085 4.6085 5.9706 5.9706 6.0115 6.0115 6.0971 6.0971 6.5658 6.5658 6.7072 6.7072 6.7873 6.7873 6.9118 6.9118 7.1453 7.1453 7.2473 7.2473 7.4128 7.4128 7.4972 7.4972 7.6284 7.6284 7.8252 7.8252 7.9693 7.9693 7.9799 7.9799 8.0716 8.0716 8.1662 8.1662 8.2438 8.2438 8.3190 8.3190 8.3709 8.3709 8.3778 8.3778 8.6886 8.6886 10.4155 10.4155 10.7700 10.7700 11.0426 11.0426 13.7951 13.7951 14.1100 14.1100 14.3679 14.3679 15.8582 15.8582 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 0.0417 0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1638 ( 3463 PWs) bands (ev): -0.7680 -0.7680 0.6641 0.6641 4.7146 4.7146 5.7939 5.7939 6.1597 6.1597 6.2203 6.2203 6.5402 6.5402 6.6974 6.6974 6.8519 6.8519 7.0515 7.0515 7.1333 7.1333 7.2606 7.2606 7.2968 7.2968 7.3952 7.3952 7.5458 7.5458 7.7112 7.7112 7.9792 7.9792 8.0591 8.0591 8.1093 8.1093 8.1296 8.1296 8.3099 8.3099 8.3301 8.3301 8.5197 8.5197 8.8109 8.8109 8.9407 8.9407 9.6022 9.6022 10.4575 10.4575 12.0567 12.0567 13.6392 13.6392 14.1363 14.1363 14.8507 14.8507 15.1449 15.1449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3277 ( 3472 PWs) bands (ev): -0.2735 -0.2735 -0.0217 -0.0217 5.0465 5.0465 5.3777 5.3777 6.1570 6.1570 6.3765 6.3765 6.4404 6.4404 6.6939 6.6939 6.9280 6.9280 7.0869 7.0869 7.1500 7.1500 7.2434 7.2434 7.2746 7.2746 7.3520 7.3520 7.5157 7.5157 7.6888 7.6888 7.9874 7.9874 8.0266 8.0266 8.0961 8.0961 8.1582 8.1582 8.3128 8.3128 8.3480 8.3480 8.9104 8.9104 9.0603 9.0603 9.4165 9.4165 9.7856 9.7856 9.9512 9.9512 11.4422 11.4422 13.7045 13.7045 14.4288 14.4288 14.9154 14.9154 15.1779 15.1779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 3469 PWs) bands (ev): -0.3261 -0.3261 1.1239 1.1239 4.9107 4.9107 5.2342 5.2342 5.4096 5.4096 6.3459 6.3459 6.6151 6.6151 6.6954 6.6954 6.8094 6.8094 6.8774 6.8774 6.9635 6.9635 7.1316 7.1316 7.2963 7.2963 7.4389 7.4389 7.6199 7.6199 7.6718 7.6718 7.8555 7.8555 7.9810 7.9810 8.0139 8.0139 8.1354 8.1354 8.2171 8.2171 8.2887 8.2887 8.4555 8.4555 8.5347 8.5347 9.1021 9.1021 9.3637 9.3637 9.9787 9.9787 10.9434 10.9434 13.0301 13.0301 14.1608 14.1608 14.7960 14.7960 15.3393 15.3393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1638 ( 3470 PWs) bands (ev): -0.1395 -0.1395 0.9170 0.9170 4.3515 4.3515 5.1069 5.1069 5.8160 5.8160 6.3943 6.3943 6.5231 6.5231 6.6733 6.6733 6.7831 6.7831 6.9200 6.9200 7.0108 7.0108 7.1347 7.1347 7.2555 7.2555 7.4149 7.4149 7.5539 7.5539 7.7012 7.7012 7.9695 7.9695 8.0045 8.0045 8.0721 8.0721 8.1202 8.1202 8.2590 8.2590 8.3051 8.3051 8.3672 8.3672 8.8553 8.8553 9.1760 9.1760 9.4427 9.4427 10.4941 10.4941 11.1402 11.1402 13.0360 13.0360 14.0117 14.0117 14.4227 14.4227 15.2048 15.2048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3277 ( 3454 PWs) bands (ev): 0.2595 0.2595 0.4805 0.4805 4.2774 4.2774 4.6942 4.6942 6.1941 6.1941 6.2789 6.2789 6.3286 6.3286 6.6628 6.6628 6.7823 6.7823 6.9691 6.9691 7.0520 7.0520 7.1747 7.1747 7.2693 7.2693 7.3712 7.3712 7.5150 7.5150 7.7065 7.7065 7.9933 7.9933 8.0410 8.0410 8.1156 8.1156 8.1675 8.1675 8.2388 8.2388 8.3244 8.3244 8.4740 8.4740 8.6107 8.6107 9.7441 9.7441 9.9879 9.9879 10.5334 10.5334 11.9472 11.9472 12.6948 12.6948 12.8962 12.8962 14.4881 14.4881 14.9082 14.9082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 3480 PWs) bands (ev): 0.5599 0.5599 0.5611 0.5611 4.7659 4.7659 4.7706 4.7706 6.0052 6.0052 6.0358 6.0358 6.5786 6.5786 6.5870 6.5870 6.8051 6.8051 6.8687 6.8687 7.0702 7.0702 7.0724 7.0724 7.2880 7.2880 7.3143 7.3143 7.6523 7.6523 7.6900 7.6900 7.8747 7.8747 7.8846 7.8846 8.0352 8.0352 8.0622 8.0622 8.2017 8.2017 8.2516 8.2516 8.7253 8.7253 8.7348 8.7348 8.9185 8.9185 8.9368 8.9368 10.1740 10.1740 10.2010 10.2010 13.4629 13.4629 13.5574 13.5574 15.0530 15.0530 15.1685 15.1685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1638 ( 3474 PWs) bands (ev): 0.6420 0.6420 0.6431 0.6431 4.2579 4.2579 4.2627 4.2627 6.1515 6.1515 6.1523 6.1523 6.6086 6.6086 6.6317 6.6317 6.8268 6.8268 6.8714 6.8714 7.0479 7.0479 7.0734 7.0734 7.2729 7.2729 7.3035 7.3035 7.6582 7.6582 7.7238 7.7238 7.9756 7.9756 7.9805 7.9805 8.0487 8.0487 8.0929 8.0929 8.2226 8.2226 8.2575 8.2575 8.4873 8.4873 8.4911 8.4911 9.6519 9.6519 9.7022 9.7022 10.5157 10.5157 10.5643 10.5643 12.6769 12.6769 12.7189 12.7189 15.3788 15.3788 15.4116 15.4116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3277 ( 3460 PWs) bands (ev): 0.7342 0.7342 0.7351 0.7351 3.8613 3.8613 3.8686 3.8686 6.2856 6.2856 6.3180 6.3180 6.4935 6.4935 6.4936 6.4936 6.8496 6.8496 6.9035 6.9035 7.0568 7.0568 7.1090 7.1090 7.2646 7.2646 7.2889 7.2889 7.6570 7.6570 7.7294 7.7294 8.0347 8.0347 8.0739 8.0739 8.1131 8.1131 8.1287 8.1287 8.2097 8.2097 8.2458 8.2458 8.3781 8.3781 8.3906 8.3906 10.2452 10.2452 10.3391 10.3391 11.0340 11.0340 11.1496 11.1496 12.6611 12.6611 12.7120 12.7120 13.6213 13.6213 13.7157 13.7157 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 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 0.3333-0.0000 ( 3476 PWs) bands (ev): 0.2535 0.2535 1.2480 1.2480 4.9948 4.9948 5.0289 5.0289 5.6988 5.6988 5.9354 5.9354 6.7759 6.7759 6.8315 6.8315 6.9295 6.9295 6.9800 6.9800 7.0725 7.0725 7.1519 7.1519 7.4058 7.4058 7.4234 7.4234 7.5650 7.5650 7.5784 7.5784 7.6631 7.6631 7.8506 7.8506 7.9710 7.9710 8.1426 8.1426 8.2915 8.2915 8.3626 8.3626 8.4095 8.4095 8.4694 8.4694 8.6621 8.6621 9.3155 9.3155 9.4131 9.4131 9.4859 9.4859 11.3073 11.3073 12.9776 12.9776 13.2686 13.2686 14.8186 14.8186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1638 ( 3478 PWs) bands (ev): 0.4062 0.4062 1.1427 1.1427 4.6994 4.6994 5.1421 5.1421 5.2737 5.2737 6.4842 6.4842 6.5337 6.5337 6.6413 6.6413 6.7922 6.7922 6.9728 6.9728 7.0359 7.0359 7.1984 7.1984 7.2604 7.2604 7.3227 7.3227 7.4531 7.4531 7.5882 7.5882 7.9074 7.9074 7.9618 7.9618 8.0560 8.0560 8.1198 8.1198 8.2474 8.2474 8.3149 8.3149 8.4104 8.4104 8.7119 8.7119 8.8500 8.8500 9.1840 9.1840 9.2994 9.2994 10.0582 10.0582 12.2290 12.2290 12.4065 12.4065 14.1369 14.1369 15.3013 15.3013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3277 ( 3480 PWs) bands (ev): 0.7045 0.7045 0.8846 0.8846 4.4138 4.4138 5.1354 5.1354 5.4568 5.4568 6.1190 6.1190 6.4407 6.4407 6.6391 6.6391 6.7138 6.7138 6.9629 6.9629 7.0607 7.0607 7.1413 7.1413 7.2018 7.2018 7.3495 7.3495 7.4537 7.4537 7.5912 7.5912 8.0015 8.0015 8.0579 8.0579 8.1146 8.1146 8.1244 8.1244 8.1881 8.1881 8.3368 8.3368 8.5198 8.5198 8.5434 8.5434 8.8290 8.8290 9.0336 9.0336 9.8081 9.8081 10.7178 10.7178 12.5607 12.5607 12.8793 12.8793 14.4322 14.4322 15.4208 15.4208 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 0.6694 0.6694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3494 PWs) bands (ev): 0.9498 0.9498 0.9513 0.9513 4.7254 4.7254 4.7303 4.7303 6.1275 6.1275 6.1608 6.1608 6.7123 6.7123 6.7453 6.7453 7.0186 7.0186 7.0574 7.0574 7.2532 7.2532 7.2804 7.2804 7.3217 7.3217 7.3504 7.3504 7.5482 7.5482 7.5757 7.5757 7.7339 7.7339 7.7434 7.7434 8.0362 8.0362 8.0636 8.0636 8.2656 8.2656 8.3075 8.3075 8.5339 8.5339 8.5369 8.5369 8.7228 8.7228 8.7705 8.7705 8.9792 8.9792 9.0007 9.0007 11.4545 11.4545 11.5268 11.5268 13.5745 13.5745 13.6191 13.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1638 ( 3486 PWs) bands (ev): 1.0067 1.0067 1.0080 1.0080 4.6536 4.6536 4.6657 4.6657 5.9190 5.9190 5.9440 5.9440 6.6854 6.6854 6.7031 6.7031 6.8746 6.8746 6.9083 6.9083 7.1713 7.1713 7.1900 7.1900 7.2574 7.2574 7.2900 7.2900 7.5047 7.5047 7.5461 7.5461 7.8832 7.8832 7.8964 7.8964 8.1241 8.1241 8.1515 8.1515 8.2365 8.2365 8.2799 8.2799 8.4078 8.4078 8.4137 8.4137 8.8046 8.8046 8.8111 8.8111 9.4508 9.4508 9.4629 9.4629 11.7344 11.7344 11.7735 11.7735 14.6542 14.6542 14.6817 14.6817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3277 ( 3480 PWs) bands (ev): 1.0678 1.0678 1.0689 1.0689 4.5267 4.5267 4.5541 4.5541 5.8174 5.8174 5.9007 5.9007 6.5569 6.5569 6.5848 6.5848 6.7640 6.7640 6.7869 6.7869 7.1347 7.1347 7.1620 7.1620 7.2680 7.2680 7.2969 7.2969 7.4912 7.4912 7.5455 7.5455 8.0300 8.0300 8.0430 8.0430 8.1284 8.1284 8.1390 8.1390 8.1803 8.1803 8.2339 8.2339 8.3618 8.3618 8.3689 8.3689 8.8891 8.8891 8.8931 8.8931 9.4932 9.4932 9.5293 9.5293 13.3726 13.3726 13.4171 13.4171 14.0456 14.0456 14.1437 14.1437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3520 PWs) bands (ev): 1.1974 1.1974 1.1974 1.1974 4.5661 4.5661 4.5661 4.5661 6.2423 6.2423 6.2423 6.2423 6.6311 6.6311 6.6311 6.6311 7.2814 7.2814 7.2814 7.2814 7.3826 7.3826 7.3826 7.3826 7.5218 7.5218 7.5218 7.5218 7.6136 7.6136 7.6136 7.6136 7.7014 7.7014 7.7014 7.7014 8.0539 8.0539 8.0539 8.0539 8.3022 8.3022 8.3022 8.3022 8.4163 8.4163 8.4163 8.4163 8.4888 8.4888 8.4888 8.4888 8.6369 8.6369 8.6369 8.6369 10.6584 10.6584 10.6584 10.6584 13.0148 13.0148 13.0148 13.0148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1638 ( 3484 PWs) bands (ev): 1.2337 1.2337 1.2337 1.2337 4.7411 4.7411 4.7411 4.7411 6.1714 6.1714 6.1714 6.1714 6.3365 6.3365 6.3365 6.3365 7.1257 7.1257 7.1257 7.1257 7.1667 7.1667 7.1667 7.1667 7.3328 7.3328 7.3328 7.3328 7.4366 7.4366 7.4366 7.4366 7.9285 7.9285 7.9285 7.9285 8.1549 8.1549 8.1549 8.1549 8.2040 8.2040 8.2040 8.2040 8.3337 8.3337 8.3337 8.3337 8.4167 8.4167 8.4167 8.4167 8.8414 8.8414 8.8414 8.8414 11.8507 11.8507 11.8507 11.8507 13.8491 13.8491 13.8491 13.8491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3277 ( 3448 PWs) bands (ev): 1.2714 1.2714 1.2714 1.2714 5.0228 5.0228 5.0228 5.0228 5.8612 5.8612 5.8612 5.8612 6.1080 6.1080 6.1080 6.1080 6.8505 6.8505 6.8505 6.8505 7.0887 7.0887 7.0887 7.0887 7.3476 7.3476 7.3476 7.3476 7.4270 7.4270 7.4270 7.4270 8.0477 8.0477 8.0477 8.0477 8.0704 8.0704 8.0704 8.0704 8.2317 8.2317 8.2317 8.2317 8.2929 8.2929 8.2929 8.2929 8.4081 8.4081 8.4081 8.4081 8.9226 8.9226 8.9226 8.9226 14.0085 14.0085 14.0085 14.0085 14.8338 14.8338 14.8338 14.8338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7274 ev ! total energy = -530.75323904 Ry Harris-Foulkes estimate = -530.75323904 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -220.70595590 Ry hartree contribution = 180.44085235 Ry xc contribution = -203.15728276 Ry ewald contribution = -287.33074494 Ry smearing contrib. (-TS) = -0.00010779 Ry convergence has been achieved in 10 iterations Writing output data file Cu2Sb.save init_run : 1.64s CPU 1.74s WALL ( 1 calls) electrons : 41.74s CPU 43.02s WALL ( 1 calls) Called by init_run: wfcinit : 1.25s CPU 1.29s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 34.65s CPU 35.67s WALL ( 11 calls) sum_band : 6.22s CPU 6.30s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.86s CPU 0.88s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 690 calls) cegterg : 32.64s CPU 33.24s WALL ( 330 calls) Called by sum_band: sum_band:bec : 2.12s CPU 2.14s WALL ( 330 calls) addusdens : 0.36s CPU 0.36s WALL ( 11 calls) Called by *egterg: h_psi : 20.15s CPU 20.59s WALL ( 1237 calls) s_psi : 2.09s CPU 2.14s WALL ( 1237 calls) g_psi : 0.04s CPU 0.04s WALL ( 877 calls) cdiaghg : 8.46s CPU 8.59s WALL ( 1177 calls) cegterg:over : 1.14s CPU 1.12s WALL ( 877 calls) cegterg:upda : 0.78s CPU 0.79s WALL ( 877 calls) cegterg:last : 0.32s CPU 0.31s WALL ( 330 calls) cdiaghg:chol : 0.54s CPU 0.50s WALL ( 1177 calls) cdiaghg:inve : 0.29s CPU 0.31s WALL ( 1177 calls) cdiaghg:para : 0.52s CPU 0.54s WALL ( 2354 calls) Called by h_psi: h_psi:vloc : 15.58s CPU 15.94s WALL ( 1237 calls) h_psi:vnl : 4.49s CPU 4.59s WALL ( 1237 calls) add_vuspsi : 2.56s CPU 2.57s WALL ( 1237 calls) General routines calbec : 2.57s CPU 2.66s WALL ( 1567 calls) fft : 0.06s CPU 0.05s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 17.30s CPU 17.79s WALL ( 274004 calls) interpolate : 0.03s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 6.93s CPU 7.31s WALL ( 274427 calls) PWSCF : 46.53s CPU 49.75s WALL This run was terminated on: 17:39:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=