Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56:40 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 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 32 23 6 1824 1105 170 Max 33 24 7 1833 1130 181 Sum 1153 845 241 65741 40317 6303 bravais-lattice index = 14 lattice parameter (alat) = 7.4002 a.u. unit-cell volume = 898.0521 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 7.400167 celldm(2)= 1.000000 celldm(3)= 2.216037 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 2.216037 ) 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 0.451256 ) 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Sb 5.00 121.76000 Sb( 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1504187), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1504187), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1504187), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1504187), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1504187), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1504187), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1504187), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1504187), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1504187), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1504187), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 65741 G-vectors FFT dimensions: ( 40, 40, 90) Smooth grid: 40317 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 296, 52) NL pseudopotentials 0.46 Mb ( 148, 204) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1826) G-vector shells 0.01 Mb ( 850) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.94 Mb ( 296, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.32 Mb ( 204, 2, 52) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 43.99404, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 37.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 2.9 total cpu time spent up to now is 8.1 secs total energy = -329.94728492 Ry Harris-Foulkes estimate = -330.06411308 Ry estimated scf accuracy < 0.16818384 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 5.0 total cpu time spent up to now is 12.1 secs total energy = -329.78382025 Ry Harris-Foulkes estimate = -330.26405606 Ry estimated scf accuracy < 1.83178596 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 4.8 total cpu time spent up to now is 15.7 secs total energy = -330.02800433 Ry Harris-Foulkes estimate = -330.04068156 Ry estimated scf accuracy < 0.03796761 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18.5 secs total energy = -330.03448197 Ry Harris-Foulkes estimate = -330.03747894 Ry estimated scf accuracy < 0.00760426 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 3.2 total cpu time spent up to now is 21.2 secs total energy = -330.03578447 Ry Harris-Foulkes estimate = -330.03582175 Ry estimated scf accuracy < 0.00015785 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-07, avg # of iterations = 6.0 total cpu time spent up to now is 25.1 secs total energy = -330.03589384 Ry Harris-Foulkes estimate = -330.03588416 Ry estimated scf accuracy < 0.00001061 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 27.9 secs total energy = -330.03590543 Ry Harris-Foulkes estimate = -330.03590012 Ry estimated scf accuracy < 0.00000189 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-09, avg # of iterations = 3.6 negative rho (up, down): 1.200E-06 0.000E+00 total cpu time spent up to now is 30.8 secs total energy = -330.03590914 Ry Harris-Foulkes estimate = -330.03590783 Ry estimated scf accuracy < 0.00000078 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 3.5 negative rho (up, down): 1.257E-05 0.000E+00 total cpu time spent up to now is 33.8 secs total energy = -330.03591322 Ry Harris-Foulkes estimate = -330.03591335 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 3.9 negative rho (up, down): 1.371E-05 0.000E+00 total cpu time spent up to now is 37.1 secs total energy = -330.03591394 Ry Harris-Foulkes estimate = -330.03591394 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-11, avg # of iterations = 3.8 negative rho (up, down): 1.377E-05 0.000E+00 total cpu time spent up to now is 40.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5089 PWs) bands (ev): -50.5136 -50.5136 -50.5135 -50.5135 -24.8426 -24.8426 -24.8402 -24.8402 -17.1577 -17.1577 -17.1426 -17.1426 -17.1100 -17.1100 -17.1065 -17.1065 -2.2114 -2.2114 1.0063 1.0063 1.7502 1.7502 6.6649 6.6649 6.7424 6.7424 7.2319 7.2319 7.6990 7.6990 7.8961 7.8961 9.8960 9.8960 10.2534 10.2534 10.8113 10.8113 11.2848 11.2848 11.9283 11.9283 12.1283 12.1283 12.6314 12.6314 12.8007 12.8007 13.2121 13.2121 13.2256 13.2256 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 0.6846 0.6846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1504 ( 5032 PWs) bands (ev): -50.5136 -50.5136 -50.5135 -50.5135 -24.8421 -24.8421 -24.8401 -24.8401 -17.1549 -17.1549 -17.1450 -17.1450 -17.1093 -17.1093 -17.1068 -17.1068 -2.1813 -2.1813 0.6250 0.6250 2.2745 2.2745 6.0549 6.0549 6.6706 6.6706 7.2310 7.2310 7.6959 7.6959 8.7423 8.7423 9.7714 9.7714 10.2396 10.2396 10.7652 10.7652 11.5451 11.5451 11.5637 11.5637 12.2185 12.2185 12.7495 12.7495 12.9090 12.9090 13.0009 13.0009 13.2034 13.2034 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 5033 PWs) bands (ev): -50.5134 -50.5134 -50.5133 -50.5133 -24.8434 -24.8434 -24.8413 -24.8413 -17.1584 -17.1584 -17.1450 -17.1450 -17.1151 -17.1151 -17.1119 -17.1119 -2.0014 -2.0014 1.1952 1.1952 1.9549 1.9549 4.9271 4.9271 6.6668 6.6668 7.6698 7.6698 8.0512 8.0512 8.6744 8.6744 9.4487 9.4487 9.6436 9.6436 10.3585 10.3585 11.2527 11.2527 11.8262 11.8262 11.9280 11.9280 12.6306 12.6306 12.8212 12.8212 12.9237 12.9237 13.4095 13.4095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1504 ( 5045 PWs) bands (ev): -50.5134 -50.5134 -50.5133 -50.5133 -24.8432 -24.8432 -24.8416 -24.8416 -17.1562 -17.1562 -17.1475 -17.1475 -17.1146 -17.1146 -17.1124 -17.1124 -1.9729 -1.9729 0.8356 0.8356 2.4426 2.4426 4.9212 4.9212 6.1665 6.1665 7.6675 7.6675 8.4936 8.4936 8.7546 8.7546 9.2845 9.2845 10.1010 10.1010 10.3647 10.3647 10.8929 10.8929 11.4478 11.4478 12.2417 12.2417 12.5652 12.5652 12.7003 12.7003 12.8067 12.8067 13.4782 13.4782 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 5040 PWs) bands (ev): -50.5130 -50.5130 -50.5129 -50.5129 -24.8457 -24.8457 -24.8445 -24.8445 -17.1660 -17.1660 -17.1584 -17.1584 -17.1210 -17.1210 -17.1175 -17.1175 -1.3750 -1.3750 1.7289 1.7289 2.4269 2.4269 2.9493 2.9493 6.1996 6.1996 7.8631 7.8631 8.3533 8.3533 8.6447 8.6447 8.7354 8.7354 9.9064 9.9064 10.1653 10.1653 10.3148 10.3148 11.0165 11.0165 12.1948 12.1948 12.4205 12.4205 12.9782 12.9782 13.4184 13.4184 13.6121 13.6121 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 0.0161 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1504 ( 5044 PWs) bands (ev): -50.5130 -50.5130 -50.5129 -50.5129 -24.8456 -24.8456 -24.8445 -24.8445 -17.1649 -17.1649 -17.1598 -17.1598 -17.1203 -17.1203 -17.1179 -17.1179 -1.3506 -1.3506 1.4297 1.4297 2.7663 2.7663 2.9529 2.9529 6.3277 6.3277 7.5272 7.5272 8.2814 8.2814 8.5378 8.5378 9.2220 9.2220 9.8079 9.8079 9.9258 9.9258 10.5113 10.5113 10.8615 10.8615 12.0071 12.0071 12.4631 12.4631 12.9571 12.9571 13.4086 13.4086 13.6559 13.6559 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 5046 PWs) bands (ev): -50.5126 -50.5126 -50.5126 -50.5126 -24.8474 -24.8474 -24.8471 -24.8471 -17.1765 -17.1765 -17.1742 -17.1742 -17.1196 -17.1196 -17.1181 -17.1181 -0.3426 -0.3426 1.0747 1.0747 2.4699 2.4699 2.9163 2.9163 5.7374 5.7374 6.4626 6.4626 8.7999 8.7999 9.0013 9.0013 9.2760 9.2760 9.6769 9.6769 9.9907 9.9907 10.6538 10.6538 11.0329 11.0329 11.2486 11.2486 11.5478 11.5478 12.6772 12.6772 13.5418 13.5418 13.7938 13.7938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1504 ( 5041 PWs) bands (ev): -50.5126 -50.5126 -50.5126 -50.5126 -24.8474 -24.8474 -24.8470 -24.8470 -17.1762 -17.1762 -17.1746 -17.1746 -17.1193 -17.1193 -17.1182 -17.1182 -0.3228 -0.3228 1.0928 1.0928 2.2781 2.2781 2.9404 2.9404 6.2072 6.2072 6.8798 6.8798 7.9082 7.9082 8.6416 8.6416 9.2121 9.2121 9.5254 9.5254 10.1098 10.1098 10.3178 10.3178 11.1173 11.1173 11.3869 11.3869 12.1166 12.1166 13.2735 13.2735 13.6085 13.6085 13.8145 13.8146 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 0.8364 0.8364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 5029 PWs) bands (ev): -50.5132 -50.5132 -50.5131 -50.5131 -24.8444 -24.8444 -24.8427 -24.8427 -17.1579 -17.1579 -17.1457 -17.1457 -17.1220 -17.1220 -17.1193 -17.1193 -1.7920 -1.7920 1.3729 1.3729 2.1369 2.1369 4.5525 4.5525 6.4053 6.4053 6.7934 6.7934 8.1855 8.1855 9.0913 9.0913 9.3806 9.3806 9.7187 9.7187 10.0101 10.0101 10.6465 10.6465 11.7523 11.7523 12.4590 12.4590 12.5133 12.5133 12.6625 12.6625 13.2748 13.2748 13.6861 13.6861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1504 ( 5042 PWs) bands (ev): -50.5132 -50.5132 -50.5131 -50.5131 -24.8443 -24.8443 -24.8429 -24.8429 -17.1560 -17.1560 -17.1480 -17.1480 -17.1215 -17.1215 -17.1197 -17.1197 -1.7650 -1.7650 1.0340 1.0340 2.5863 2.5863 4.5521 4.5521 6.2523 6.2523 6.5079 6.5079 8.7305 8.7305 8.9397 8.9397 9.4728 9.4728 9.7931 9.7931 10.2953 10.2953 10.5175 10.5175 11.4116 11.4116 11.7564 11.7564 12.1359 12.1359 13.0274 13.0274 13.5865 13.5865 13.7101 13.7102 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 0.5530 0.5530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 5040 PWs) bands (ev): -50.5128 -50.5128 -50.5126 -50.5126 -24.8471 -24.8471 -24.8457 -24.8457 -17.1635 -17.1635 -17.1563 -17.1563 -17.1304 -17.1304 -17.1272 -17.1272 -1.1681 -1.1681 1.8694 1.8694 2.5347 2.5347 3.0572 3.0572 6.2438 6.2438 6.7819 6.7819 7.9002 7.9002 8.6262 8.6262 8.8864 8.8864 9.4582 9.4582 9.5726 9.5726 11.0092 11.0092 11.2196 11.2196 11.6754 11.6754 12.3961 12.3961 13.0905 13.0905 13.4843 13.4843 13.7368 13.7370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1504 ( 5040 PWs) bands (ev): -50.5127 -50.5127 -50.5127 -50.5127 -24.8469 -24.8469 -24.8458 -24.8458 -17.1624 -17.1624 -17.1576 -17.1576 -17.1298 -17.1298 -17.1276 -17.1276 -1.1445 -1.1445 1.5876 1.5876 2.8547 2.8547 3.0465 3.0465 6.4761 6.4761 6.5822 6.5822 7.7302 7.7302 8.5055 8.5055 9.1260 9.1260 9.6162 9.6162 9.8733 9.8733 10.4677 10.4677 10.8842 10.8842 11.6141 11.6141 12.1581 12.1581 13.2272 13.2272 13.5411 13.5411 13.8936 13.8936 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 0.1954 0.1954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 5027 PWs) bands (ev): -50.5124 -50.5124 -50.5123 -50.5123 -24.8490 -24.8490 -24.8480 -24.8480 -17.1741 -17.1741 -17.1720 -17.1720 -17.1297 -17.1297 -17.1269 -17.1269 -0.1419 -0.1419 1.2561 1.2561 2.5382 2.5382 2.9336 2.9336 5.9993 5.9993 6.6298 6.6298 7.6348 7.6348 8.7211 8.7211 8.9082 8.9082 9.2693 9.2693 9.4933 9.4933 9.6770 9.6770 10.8316 10.8316 11.3331 11.3331 12.9966 12.9966 13.3346 13.3346 13.5387 13.5387 13.9991 13.9991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1504 ( 5034 PWs) bands (ev): -50.5124 -50.5124 -50.5123 -50.5123 -24.8490 -24.8490 -24.8481 -24.8481 -17.1739 -17.1739 -17.1724 -17.1724 -17.1295 -17.1295 -17.1270 -17.1270 -0.1219 -0.1219 1.2749 1.2749 2.3665 2.3665 2.9534 2.9534 6.4582 6.4582 6.9773 6.9773 7.5767 7.5767 7.9924 7.9924 8.6885 8.6885 8.8351 8.8351 9.7467 9.7467 9.8934 9.8934 10.7855 10.7855 11.4048 11.4048 13.1196 13.1196 13.4052 13.4052 13.6759 13.6759 14.0186 14.0186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 5030 PWs) bands (ev): -50.5122 -50.5122 -50.5121 -50.5121 -24.8499 -24.8499 -24.8487 -24.8487 -17.1595 -17.1595 -17.1528 -17.1528 -17.1496 -17.1496 -17.1477 -17.1477 -0.5535 -0.5535 2.2440 2.2440 2.7663 2.7663 2.9386 2.9386 5.3091 5.3091 6.6595 6.6595 7.6258 7.6258 8.2104 8.2104 8.6587 8.6587 8.7801 8.7801 9.3938 9.3938 9.8231 9.8231 10.6947 10.6947 11.3499 11.3499 12.9557 12.9557 13.2098 13.2098 13.8681 13.8681 14.3470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1504 ( 5040 PWs) bands (ev): -50.5122 -50.5122 -50.5121 -50.5121 -24.8499 -24.8499 -24.8488 -24.8488 -17.1591 -17.1591 -17.1541 -17.1541 -17.1492 -17.1492 -17.1475 -17.1475 -0.5314 -0.5314 2.0102 2.0102 2.9359 2.9359 3.0078 3.0078 5.1866 5.1866 6.8690 6.8690 7.9953 7.9953 8.0652 8.0652 8.4113 8.4113 8.9247 8.9247 9.1806 9.1806 10.0594 10.0594 10.2809 10.2809 11.1093 11.1093 13.1852 13.1852 13.4240 13.4240 14.0006 14.0006 14.2542 14.2543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 5065 PWs) bands (ev): -50.5118 -50.5118 -50.5118 -50.5118 -24.8524 -24.8524 -24.8513 -24.8513 -17.1698 -17.1698 -17.1681 -17.1681 -17.1507 -17.1507 -17.1473 -17.1473 0.4457 0.4457 1.7478 1.7478 2.6924 2.6924 2.9200 2.9200 5.7405 5.7405 6.7286 6.7286 6.8905 6.8905 7.2252 7.2252 8.2604 8.2604 8.6174 8.6174 9.5365 9.5365 9.7376 9.7376 10.5100 10.5100 10.7950 10.7950 12.9205 12.9205 13.2169 13.2169 14.2321 14.2321 14.4250 14.4250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1504 ( 5069 PWs) bands (ev): -50.5118 -50.5118 -50.5118 -50.5118 -24.8524 -24.8524 -24.8513 -24.8513 -17.1698 -17.1698 -17.1683 -17.1683 -17.1505 -17.1505 -17.1473 -17.1473 0.4664 0.4664 1.7651 1.7651 2.5698 2.5698 2.9550 2.9550 5.5845 5.5845 6.8536 6.8536 7.2091 7.2091 7.4415 7.4415 8.0232 8.0232 8.6289 8.6289 9.2162 9.2162 9.7682 9.7682 10.4809 10.4809 10.8507 10.8507 13.1793 13.1793 13.4588 13.4588 13.8723 13.8723 14.0006 14.0006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 5066 PWs) bands (ev): -50.5113 -50.5113 -50.5113 -50.5113 -24.8547 -24.8547 -24.8540 -24.8540 -17.1724 -17.1724 -17.1722 -17.1722 -17.1592 -17.1592 -17.1579 -17.1579 1.3491 1.3491 2.1421 2.1421 2.7058 2.7058 2.7856 2.7856 4.8134 4.8134 5.4386 5.4386 7.4706 7.4706 7.7018 7.7018 7.7875 7.7875 8.3370 8.3370 9.5473 9.5473 9.6722 9.6722 10.0882 10.0882 10.2820 10.2820 12.9379 12.9379 13.5236 13.5236 14.2549 14.2549 14.4705 14.4705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1504 ( 5059 PWs) bands (ev): -50.5113 -50.5113 -50.5113 -50.5113 -24.8547 -24.8547 -24.8540 -24.8540 -17.1725 -17.1725 -17.1721 -17.1721 -17.1591 -17.1591 -17.1579 -17.1579 1.3688 1.3688 2.1416 2.1416 2.6692 2.6692 2.8534 2.8534 4.6335 4.6335 5.3406 5.3406 7.5121 7.5121 7.6232 7.6232 8.1379 8.1379 8.6082 8.6082 9.5251 9.5251 9.7490 9.7490 10.1257 10.1257 10.2629 10.2629 13.1970 13.1970 13.3805 13.3805 13.6615 13.6615 13.7351 13.7351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1388 ev ! total energy = -330.03591396 Ry Harris-Foulkes estimate = -330.03591396 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.59524052 Ry hartree contribution = 43.32345002 Ry xc contribution = -132.87101654 Ry ewald contribution = -191.89286201 Ry smearing contrib. (-TS) = -0.00024491 Ry convergence has been achieved in 11 iterations Writing output data file HfSb2.save init_run : 1.16s CPU 1.26s WALL ( 1 calls) electrons : 36.26s CPU 36.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.89s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 29.97s CPU 30.44s WALL ( 12 calls) sum_band : 5.14s CPU 5.18s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 1.13s CPU 1.14s WALL ( 12 calls) mix_rho : 0.02s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.10s WALL ( 500 calls) cegterg : 27.90s CPU 28.31s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.51s WALL ( 240 calls) addusdens : 0.62s CPU 0.62s WALL ( 12 calls) Called by *egterg: h_psi : 17.24s CPU 17.65s WALL ( 1172 calls) s_psi : 1.51s CPU 1.55s WALL ( 1172 calls) g_psi : 0.04s CPU 0.04s WALL ( 912 calls) cdiaghg : 7.63s CPU 7.14s WALL ( 1132 calls) cegterg:over : 0.92s CPU 0.94s WALL ( 912 calls) cegterg:upda : 0.71s CPU 0.87s WALL ( 912 calls) cegterg:last : 0.13s CPU 0.24s WALL ( 240 calls) cdiaghg:chol : 0.41s CPU 0.42s WALL ( 1132 calls) cdiaghg:inve : 0.22s CPU 0.26s WALL ( 1132 calls) cdiaghg:para : 0.45s CPU 0.43s WALL ( 2264 calls) Called by h_psi: h_psi:vloc : 13.68s CPU 14.23s WALL ( 1172 calls) h_psi:vnl : 3.52s CPU 3.37s WALL ( 1172 calls) add_vuspsi : 1.97s CPU 1.82s WALL ( 1172 calls) General routines calbec : 2.06s CPU 2.02s WALL ( 1412 calls) fft : 0.10s CPU 0.10s WALL ( 366 calls) ffts : 0.00s CPU 0.02s WALL ( 96 calls) fftw : 14.90s CPU 15.57s WALL ( 173440 calls) interpolate : 0.04s CPU 0.04s WALL ( 96 calls) Parallel routines fft_scatter : 5.16s CPU 5.61s WALL ( 173902 calls) PWSCF : 40.26s CPU 41.73s WALL This run was terminated on: 18:57:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=