Program PWSCF v.5.1.1 starts on 23Jun2015 at 11: 4:45 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 21 6 1792 887 140 Max 35 22 7 1801 908 145 Sum 1657 1043 315 86197 43091 6787 bravais-lattice index = 14 lattice parameter (alat) = 8.4592 a.u. unit-cell volume = 904.5804 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.459247 celldm(2)= 1.000000 celldm(3)= 1.621824 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.388615 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.388615 0.921400 0.000000 ) a(3) = ( 0.000000 0.000000 1.621824 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.421766 -0.000000 ) b(2) = ( 0.000000 1.085305 -0.000000 ) b(3) = ( 0.000000 0.000000 0.616590 ) PseudoPot. # 1 for F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 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 ) ( -0.8109120 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2055299), wk = 0.0266667 k( 3) = ( 0.0000000 0.2170610 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2170610 0.2055299), wk = 0.0533333 k( 5) = ( 0.0000000 0.4341219 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4341219 0.2055299), wk = 0.0533333 k( 7) = ( 0.2000000 0.0843532 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0843532 0.2055299), wk = 0.0533333 k( 9) = ( 0.2000000 0.3014141 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.3014141 0.2055299), wk = 0.0533333 k( 11) = ( 0.2000000 0.5184751 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.5184751 0.2055299), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3497687 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3497687 0.2055299), wk = 0.0533333 k( 15) = ( 0.2000000 -0.1327078 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1327078 0.2055299), wk = 0.0533333 k( 17) = ( 0.4000000 0.1687064 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.1687064 0.2055299), wk = 0.0533333 k( 19) = ( 0.4000000 0.3857673 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.3857673 0.2055299), wk = 0.0533333 k( 21) = ( 0.4000000 0.6028283 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.6028283 0.2055299), wk = 0.0533333 k( 23) = ( 0.4000000 -0.2654155 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.2654155 0.2055299), wk = 0.0533333 k( 25) = ( 0.4000000 -0.0483546 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.0483546 0.2055299), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 86197 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 43091 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 232, 62) NL pseudopotentials 0.27 Mb ( 116, 152) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1799) G-vector shells 0.01 Mb ( 904) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 232, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.29 Mb ( 152, 2, 62) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 51.99883, renormalised to 52.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 43.4 secs per-process dynamical memory: 38.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 54.3 secs total energy = -332.29390048 Ry Harris-Foulkes estimate = -332.83348954 Ry estimated scf accuracy < 1.26633575 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-03, avg # of iterations = 2.0 total cpu time spent up to now is 63.7 secs total energy = -332.46142356 Ry Harris-Foulkes estimate = -332.48191654 Ry estimated scf accuracy < 0.08003661 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 2.2 total cpu time spent up to now is 72.1 secs total energy = -332.46342164 Ry Harris-Foulkes estimate = -332.46826262 Ry estimated scf accuracy < 0.02361194 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-05, avg # of iterations = 2.0 total cpu time spent up to now is 80.2 secs total energy = -332.46572220 Ry Harris-Foulkes estimate = -332.46558351 Ry estimated scf accuracy < 0.00084212 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 5.4 negative rho (up, down): 3.355E-05 0.000E+00 total cpu time spent up to now is 93.1 secs total energy = -332.46593031 Ry Harris-Foulkes estimate = -332.46586638 Ry estimated scf accuracy < 0.00015901 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-07, avg # of iterations = 2.0 negative rho (up, down): 6.984E-05 0.000E+00 total cpu time spent up to now is 102.5 secs total energy = -332.46606685 Ry Harris-Foulkes estimate = -332.46600018 Ry estimated scf accuracy < 0.00004701 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 111.1 secs total energy = -332.46548332 Ry Harris-Foulkes estimate = -332.46607620 Ry estimated scf accuracy < 0.00005071 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 122.4 secs total energy = -332.46440337 Ry Harris-Foulkes estimate = -332.46573083 Ry estimated scf accuracy < 0.00003380 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.50E-08, avg # of iterations = 3.0 total cpu time spent up to now is 136.0 secs total energy = -332.46541911 Ry Harris-Foulkes estimate = -332.46537372 Ry estimated scf accuracy < 0.00001409 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-08, avg # of iterations = 2.0 total cpu time spent up to now is 145.3 secs total energy = -332.46543564 Ry Harris-Foulkes estimate = -332.46542615 Ry estimated scf accuracy < 0.00001398 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 1.0 negative rho (up, down): 5.809E-04 0.000E+00 total cpu time spent up to now is 152.1 secs total energy = -332.46422295 Ry Harris-Foulkes estimate = -332.46543565 Ry estimated scf accuracy < 0.00001400 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 3.0 negative rho (up, down): 9.263E-03 0.000E+00 total cpu time spent up to now is 165.8 secs total energy = -332.46381337 Ry Harris-Foulkes estimate = -332.46532067 Ry estimated scf accuracy < 0.00002523 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 4.0 negative rho (up, down): 5.317E-03 0.000E+00 total cpu time spent up to now is 181.6 secs total energy = -332.46460485 Ry Harris-Foulkes estimate = -332.46497344 Ry estimated scf accuracy < 0.00001415 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 3.0 negative rho (up, down): 1.127E-02 0.000E+00 total cpu time spent up to now is 194.9 secs total energy = -332.46472391 Ry Harris-Foulkes estimate = -332.46495558 Ry estimated scf accuracy < 0.00000344 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.62E-09, avg # of iterations = 3.0 negative rho (up, down): 9.022E-05 0.000E+00 total cpu time spent up to now is 208.9 secs total energy = -332.46353459 Ry Harris-Foulkes estimate = -332.46493555 Ry estimated scf accuracy < 0.00000244 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-09, avg # of iterations = 4.0 negative rho (up, down): 2.127E-04 0.000E+00 total cpu time spent up to now is 224.2 secs total energy = -332.46511915 Ry Harris-Foulkes estimate = -332.46516266 Ry estimated scf accuracy < 0.00000937 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-09, avg # of iterations = 3.0 total cpu time spent up to now is 235.1 secs total energy = -332.46513974 Ry Harris-Foulkes estimate = -332.46513247 Ry estimated scf accuracy < 0.00000788 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-09, avg # of iterations = 3.0 total cpu time spent up to now is 247.8 secs total energy = -332.46519730 Ry Harris-Foulkes estimate = -332.46522415 Ry estimated scf accuracy < 0.00001017 Ry iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-09, avg # of iterations = 2.0 negative rho (up, down): 1.854E-04 0.000E+00 total cpu time spent up to now is 257.6 secs total energy = -332.46509004 Ry Harris-Foulkes estimate = -332.46520230 Ry estimated scf accuracy < 0.00000959 Ry iteration # 20 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-09, avg # of iterations = 3.0 total cpu time spent up to now is 270.1 secs total energy = -332.46511157 Ry Harris-Foulkes estimate = -332.46513657 Ry estimated scf accuracy < 0.00000773 Ry iteration # 21 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-09, avg # of iterations = 3.0 negative rho (up, down): 2.403E-03 0.000E+00 total cpu time spent up to now is 283.4 secs total energy = -332.46439751 Ry Harris-Foulkes estimate = -332.46525280 Ry estimated scf accuracy < 0.00001138 Ry iteration # 22 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-09, avg # of iterations = 4.0 negative rho (up, down): 8.217E-03 0.000E+00 total cpu time spent up to now is 299.2 secs total energy = -332.46461937 Ry Harris-Foulkes estimate = -332.46500662 Ry estimated scf accuracy < 0.00000526 Ry iteration # 23 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-09, avg # of iterations = 3.6 negative rho (up, down): 4.836E-03 0.000E+00 total cpu time spent up to now is 314.2 secs total energy = -332.46487951 Ry Harris-Foulkes estimate = -332.46491314 Ry estimated scf accuracy < 0.00000121 Ry iteration # 24 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 3.0 negative rho (up, down): 5.735E-03 0.000E+00 total cpu time spent up to now is 327.9 secs total energy = -332.46494468 Ry Harris-Foulkes estimate = -332.46496355 Ry estimated scf accuracy < 0.00000280 Ry iteration # 25 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 3.0 negative rho (up, down): 1.047E-02 0.000E+00 total cpu time spent up to now is 339.3 secs total energy = -332.46476764 Ry Harris-Foulkes estimate = -332.46495203 Ry estimated scf accuracy < 0.00000222 Ry iteration # 26 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 3.8 negative rho (up, down): 1.230E-02 0.000E+00 total cpu time spent up to now is 354.5 secs total energy = -332.46483853 Ry Harris-Foulkes estimate = -332.46491398 Ry estimated scf accuracy < 0.00000054 Ry iteration # 27 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 negative rho (up, down): 9.827E-03 0.000E+00 total cpu time spent up to now is 370.2 secs total energy = -332.46488410 Ry Harris-Foulkes estimate = -332.46490723 Ry estimated scf accuracy < 0.00000010 Ry iteration # 28 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 4.0 negative rho (up, down): 1.382E-02 0.000E+00 total cpu time spent up to now is 386.2 secs total energy = -332.46483795 Ry Harris-Foulkes estimate = -332.46491531 Ry estimated scf accuracy < 0.00000022 Ry iteration # 29 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 4.0 negative rho (up, down): 1.062E-02 0.000E+00 total cpu time spent up to now is 401.3 secs total energy = -332.46486620 Ry Harris-Foulkes estimate = -332.46491499 Ry estimated scf accuracy < 0.00000032 Ry iteration # 30 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 4.0 negative rho (up, down): 1.128E-02 0.000E+00 total cpu time spent up to now is 416.5 secs total energy = -332.46491174 Ry Harris-Foulkes estimate = -332.46491486 Ry estimated scf accuracy < 0.00000005 Ry iteration # 31 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.90E-11, avg # of iterations = 3.1 negative rho (up, down): 1.124E-02 0.000E+00 total cpu time spent up to now is 429.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5443 PWs) bands (ev): -21.1790 -21.1790 -20.8634 -20.8634 -20.3235 -20.3235 -20.1985 -20.1985 -20.1865 -20.1865 -19.9483 -19.9483 -6.7563 -6.7563 -5.0950 -5.0950 -3.8664 -3.8664 -3.7427 -3.7427 -3.6902 -3.6902 -2.6569 -2.6569 -2.0924 -2.0924 -1.9758 -1.9758 -1.8036 -1.8036 -1.5780 -1.5780 -1.4219 -1.4219 -1.2209 -1.2209 -1.1451 -1.1451 -1.0390 -1.0390 -1.0318 -1.0318 -0.9223 -0.9223 -0.6516 -0.6516 -0.4797 -0.4797 -0.4420 -0.4420 1.1641 1.1641 6.2084 6.2084 7.6818 7.6818 8.3915 8.3915 9.1088 9.1088 9.4950 9.4950 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 k = 0.0000 0.0000 0.2055 ( 5415 PWs) bands (ev): -21.1179 -21.1172 -20.9673 -20.9665 -20.2675 -20.2573 -20.2168 -20.2114 -20.1377 -20.1268 -20.0093 -20.0031 -6.4809 -6.4750 -5.7411 -5.7302 -3.8094 -3.7663 -3.7396 -3.7320 -3.1733 -3.1089 -2.5070 -2.4859 -2.4244 -2.3957 -2.1576 -2.1094 -1.8705 -1.8546 -1.6168 -1.5984 -1.4154 -1.3868 -1.3286 -1.3165 -1.0250 -1.0244 -1.0190 -1.0121 -0.9759 -0.9661 -0.8819 -0.8737 -0.7649 -0.7465 -0.5984 -0.5942 0.0033 0.0442 0.7856 0.8353 6.4015 6.7848 7.5630 7.9911 8.0699 8.3111 8.4499 8.7620 9.5729 9.6312 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 k = 0.0000 0.2171-0.0000 ( 5403 PWs) bands (ev): -21.1269 -21.1261 -20.8603 -20.8589 -20.2883 -20.2883 -20.2522 -20.2502 -20.1991 -20.1987 -19.9837 -19.9837 -6.8203 -6.8146 -5.5806 -5.5756 -3.8124 -3.7887 -3.6476 -3.6378 -3.3099 -3.2529 -2.5632 -2.5340 -2.4474 -2.4423 -1.9792 -1.9698 -1.7280 -1.7255 -1.6380 -1.6280 -1.4054 -1.4035 -1.2989 -1.2928 -1.1192 -1.1057 -1.0206 -1.0117 -0.9200 -0.9071 -0.8077 -0.8018 -0.6490 -0.6478 -0.4845 -0.4827 -0.1391 -0.1138 1.0979 1.1187 6.4251 6.4539 7.3257 7.4866 7.9517 7.9584 8.8619 8.8688 9.2151 9.2475 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 k = 0.0000 0.2171 0.2055 ( 5422 PWs) bands (ev): -21.0736 -21.0728 -20.9414 -20.9398 -20.2830 -20.2752 -20.2405 -20.2362 -20.1505 -20.1408 -20.0343 -20.0291 -6.5975 -6.5892 -5.9404 -5.9315 -3.8171 -3.7972 -3.5540 -3.5378 -3.1448 -3.1225 -2.7505 -2.7268 -2.3329 -2.3183 -2.0169 -1.9907 -1.7639 -1.7477 -1.6315 -1.6185 -1.5228 -1.5084 -1.2402 -1.2315 -1.1383 -1.1315 -1.0664 -1.0539 -0.8970 -0.8884 -0.7971 -0.7854 -0.6404 -0.6242 -0.5563 -0.5504 0.2441 0.2792 0.8727 0.9151 6.3932 6.6889 7.2038 7.4742 7.9033 8.0912 8.5024 8.5576 9.3835 9.5512 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 k = 0.0000 0.4341-0.0000 ( 5404 PWs) bands (ev): -21.0177 -21.0174 -20.8610 -20.8594 -20.3631 -20.3611 -20.2138 -20.2137 -20.1933 -20.1933 -20.0760 -20.0760 -6.8779 -6.8731 -6.1066 -6.1053 -3.8298 -3.8204 -3.3929 -3.3892 -2.9444 -2.9392 -2.8590 -2.8446 -2.3377 -2.3352 -1.9127 -1.9053 -1.8045 -1.8017 -1.6980 -1.6907 -1.3630 -1.3614 -1.2764 -1.2731 -1.0223 -1.0158 -0.9290 -0.9285 -0.8210 -0.8202 -0.7415 -0.7409 -0.6471 -0.6305 -0.5366 -0.5263 0.4385 0.4672 0.9935 0.9957 6.5053 6.6203 7.1127 7.1274 7.6716 7.6731 8.3701 8.3752 9.0064 9.0254 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 k = 0.0000 0.4341 0.2055 ( 5388 PWs) bands (ev): -20.9986 -20.9984 -20.8778 -20.8758 -20.3755 -20.3728 -20.2526 -20.2511 -20.1386 -20.1345 -20.0869 -20.0842 -6.8035 -6.7987 -6.1084 -6.1063 -3.8545 -3.8465 -3.5817 -3.5719 -3.3723 -3.3603 -2.4419 -2.4139 -2.1802 -2.1640 -1.9208 -1.9101 -1.7894 -1.7807 -1.7277 -1.7227 -1.3942 -1.3905 -1.2525 -1.2450 -1.0677 -1.0642 -1.0252 -1.0179 -0.9055 -0.9016 -0.6707 -0.6566 -0.6352 -0.6180 -0.5650 -0.5488 0.7284 0.7483 1.0163 1.0355 6.3150 6.4956 6.6427 6.8045 7.7255 7.8529 8.3120 8.4646 9.2064 9.3513 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 k = 0.2000 0.0844-0.0000 ( 5403 PWs) bands (ev): -21.1269 -21.1261 -20.8603 -20.8589 -20.2883 -20.2883 -20.2522 -20.2502 -20.1991 -20.1986 -19.9837 -19.9837 -6.8203 -6.8146 -5.5806 -5.5756 -3.8124 -3.7887 -3.6476 -3.6378 -3.3099 -3.2529 -2.5632 -2.5340 -2.4474 -2.4423 -1.9792 -1.9698 -1.7280 -1.7255 -1.6380 -1.6280 -1.4054 -1.4035 -1.2989 -1.2928 -1.1192 -1.1057 -1.0206 -1.0117 -0.9200 -0.9071 -0.8077 -0.8018 -0.6490 -0.6478 -0.4845 -0.4827 -0.1391 -0.1138 1.0979 1.1187 6.4251 6.4539 7.3257 7.4865 7.9518 7.9585 8.8619 8.8688 9.2151 9.2475 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 k = 0.2000 0.0844 0.2055 ( 5422 PWs) bands (ev): -21.0736 -21.0728 -20.9414 -20.9398 -20.2830 -20.2753 -20.2405 -20.2362 -20.1505 -20.1408 -20.0343 -20.0291 -6.5975 -6.5892 -5.9404 -5.9315 -3.8171 -3.7971 -3.5540 -3.5378 -3.1448 -3.1225 -2.7505 -2.7268 -2.3329 -2.3183 -2.0169 -1.9907 -1.7639 -1.7477 -1.6315 -1.6185 -1.5228 -1.5084 -1.2402 -1.2315 -1.1383 -1.1315 -1.0664 -1.0539 -0.8970 -0.8884 -0.7971 -0.7854 -0.6404 -0.6242 -0.5563 -0.5504 0.2441 0.2792 0.8727 0.9151 6.3932 6.6889 7.2038 7.4741 7.9033 8.0912 8.5025 8.5576 9.3835 9.5511 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 k = 0.2000 0.3014-0.0000 ( 5375 PWs) bands (ev): -21.0312 -21.0312 -20.8874 -20.8874 -20.2740 -20.2740 -20.2565 -20.2565 -20.2028 -20.2028 -20.0682 -20.0682 -6.6413 -6.6413 -6.2807 -6.2807 -3.3908 -3.3907 -3.3264 -3.3264 -3.2353 -3.2353 -2.9935 -2.9935 -2.4136 -2.4136 -2.0704 -2.0704 -1.7675 -1.7675 -1.4741 -1.4741 -1.4200 -1.4200 -1.3814 -1.3814 -0.8933 -0.8933 -0.8561 -0.8561 -0.8431 -0.8431 -0.8249 -0.8249 -0.6832 -0.6832 -0.5769 -0.5769 0.3357 0.3357 0.8837 0.8837 6.8799 6.8799 7.2911 7.2911 7.5737 7.5737 8.4080 8.4080 9.0586 9.0587 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 k = 0.2000 0.3014 0.2055 ( 5410 PWs) bands (ev): -20.9963 -20.9961 -20.9241 -20.9239 -20.2965 -20.2935 -20.2780 -20.2750 -20.1457 -20.1419 -20.0865 -20.0838 -6.5179 -6.5157 -6.3288 -6.3252 -3.6533 -3.6419 -3.5522 -3.5422 -3.1080 -3.0960 -3.0421 -3.0310 -2.1463 -2.1459 -1.9977 -1.9862 -1.7451 -1.7382 -1.6190 -1.6058 -1.3958 -1.3878 -1.3428 -1.3396 -1.0411 -1.0380 -1.0066 -1.0049 -0.8097 -0.8063 -0.7972 -0.7940 -0.6045 -0.6013 -0.5764 -0.5700 0.6145 0.6199 0.9011 0.9115 6.5773 6.6745 6.9637 7.0131 7.8300 7.8907 8.0556 8.1534 9.2507 9.4418 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 k = 0.2000 0.5185-0.0000 ( 5395 PWs) bands (ev): -20.9622 -20.9601 -20.8742 -20.8725 -20.3630 -20.3608 -20.2640 -20.2613 -20.1769 -20.1769 -20.0912 -20.0912 -6.9560 -6.9545 -6.3714 -6.3653 -3.4820 -3.4756 -3.3829 -3.3736 -2.8894 -2.8755 -2.8594 -2.8443 -2.2722 -2.2582 -1.9590 -1.9563 -1.9312 -1.9270 -1.7705 -1.7614 -1.3433 -1.3392 -1.2124 -1.2121 -0.9576 -0.9534 -0.9449 -0.9442 -0.8773 -0.8695 -0.7758 -0.7711 -0.6468 -0.6356 -0.5036 -0.4948 0.7133 0.7259 1.0374 1.0458 6.5846 6.6946 7.2653 7.4864 7.6009 7.6731 8.0059 8.0864 8.6461 8.7476 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 k = 0.2000 0.5185 0.2055 ( 5395 PWs) bands (ev): -20.9525 -20.9504 -20.8752 -20.8735 -20.3788 -20.3771 -20.2936 -20.2916 -20.1360 -20.1334 -20.0976 -20.0957 -6.8485 -6.8452 -6.4256 -6.4169 -3.6846 -3.6580 -3.4511 -3.3971 -3.2228 -3.1778 -2.5533 -2.5403 -2.1206 -2.1069 -1.9922 -1.9820 -1.8233 -1.8113 -1.7353 -1.7289 -1.3601 -1.3525 -1.2608 -1.2522 -1.1006 -1.0910 -1.0359 -1.0266 -0.7959 -0.7894 -0.7073 -0.6954 -0.6605 -0.6466 -0.5666 -0.5533 0.9286 0.9551 1.1158 1.1344 6.4581 6.6531 6.7356 6.9325 7.4766 7.5683 7.8858 8.0610 9.0395 9.1855 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 k = 0.2000-0.3498 0.0000 ( 5432 PWs) bands (ev): -21.0486 -21.0467 -20.8154 -20.8133 -20.3469 -20.3458 -20.2707 -20.2698 -20.2459 -20.2436 -19.9964 -19.9964 -7.1966 -7.1914 -5.9883 -5.9782 -3.7189 -3.7147 -3.4864 -3.4741 -2.9236 -2.8995 -2.3733 -2.3694 -2.2056 -2.2032 -2.0477 -2.0294 -1.9520 -1.9519 -1.7543 -1.7510 -1.3715 -1.3680 -1.3170 -1.3094 -1.1615 -1.1482 -1.0384 -1.0341 -0.9182 -0.9053 -0.7659 -0.7594 -0.5693 -0.5572 -0.4188 -0.4097 0.4495 0.4812 1.3476 1.3813 6.4817 6.6417 6.9873 6.9878 7.5397 7.8055 8.4050 8.5894 8.6788 8.7154 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 k = 0.2000-0.3498 0.2055 ( 5404 PWs) bands (ev): -21.0054 -21.0034 -20.8775 -20.8752 -20.3612 -20.3575 -20.2854 -20.2832 -20.1585 -20.1506 -20.0433 -20.0390 -6.9835 -6.9771 -6.3268 -6.3153 -3.6101 -3.5520 -3.3542 -3.2869 -2.9761 -2.9667 -2.5810 -2.5508 -2.1995 -2.1824 -2.1031 -2.0834 -1.8724 -1.8655 -1.6681 -1.6665 -1.5386 -1.5354 -1.2695 -1.2662 -1.1712 -1.1619 -1.0067 -0.9964 -0.8776 -0.8704 -0.7619 -0.7523 -0.6034 -0.5897 -0.4898 -0.4792 0.7462 0.7861 1.2191 1.2659 6.3234 6.6256 6.8279 7.0119 7.6191 7.7974 7.9840 8.1406 8.9990 9.1446 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 k = 0.2000-0.1327-0.0000 ( 5408 PWs) bands (ev): -21.1280 -21.1262 -20.8335 -20.8310 -20.3128 -20.3126 -20.2592 -20.2580 -20.2236 -20.2197 -19.9555 -19.9555 -7.0704 -7.0629 -5.5846 -5.5650 -3.7980 -3.7884 -3.5584 -3.5340 -3.2085 -3.1681 -2.4831 -2.4405 -2.0763 -2.0753 -2.0388 -2.0352 -1.9207 -1.9135 -1.6108 -1.6084 -1.4518 -1.4471 -1.4424 -1.4388 -1.2625 -1.2446 -1.1370 -1.1297 -0.9643 -0.9478 -0.6770 -0.6621 -0.5717 -0.5652 -0.4458 -0.4403 -0.0071 0.0285 1.3083 1.3596 6.3478 6.4119 7.2374 7.4601 7.8784 8.0970 8.7405 8.8303 8.9415 9.0455 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 k = 0.2000-0.1327 0.2055 ( 5410 PWs) bands (ev): -21.0701 -21.0681 -20.9289 -20.9266 -20.2936 -20.2830 -20.2642 -20.2589 -20.1540 -20.1432 -20.0156 -20.0102 -6.8051 -6.7948 -6.1176 -6.1015 -3.5434 -3.4573 -3.3837 -3.3208 -3.1081 -3.0431 -2.4823 -2.4160 -2.3763 -2.3629 -2.2044 -2.1704 -1.9432 -1.9277 -1.6844 -1.6724 -1.5346 -1.5283 -1.3274 -1.3240 -1.1398 -1.1357 -1.0449 -1.0336 -0.9444 -0.9317 -0.7342 -0.7259 -0.6283 -0.6182 -0.5285 -0.5245 0.3583 0.4022 1.0211 1.0818 6.3659 6.7816 7.2935 7.6869 7.7510 8.0417 8.1361 8.3117 9.1308 9.2817 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 k = 0.4000 0.1687-0.0000 ( 5404 PWs) bands (ev): -21.0177 -21.0174 -20.8610 -20.8594 -20.3631 -20.3611 -20.2138 -20.2137 -20.1933 -20.1933 -20.0760 -20.0760 -6.8779 -6.8731 -6.1066 -6.1053 -3.8298 -3.8204 -3.3929 -3.3892 -2.9444 -2.9392 -2.8590 -2.8447 -2.3377 -2.3352 -1.9127 -1.9053 -1.8045 -1.8017 -1.6980 -1.6907 -1.3630 -1.3614 -1.2764 -1.2731 -1.0222 -1.0158 -0.9290 -0.9285 -0.8210 -0.8202 -0.7415 -0.7409 -0.6471 -0.6305 -0.5366 -0.5263 0.4385 0.4672 0.9935 0.9957 6.5053 6.6203 7.1127 7.1274 7.6717 7.6732 8.3701 8.3752 9.0064 9.0254 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 k = 0.4000 0.1687 0.2055 ( 5388 PWs) bands (ev): -20.9986 -20.9984 -20.8778 -20.8757 -20.3755 -20.3728 -20.2526 -20.2511 -20.1386 -20.1345 -20.0869 -20.0842 -6.8035 -6.7987 -6.1084 -6.1063 -3.8545 -3.8465 -3.5817 -3.5720 -3.3723 -3.3603 -2.4419 -2.4139 -2.1802 -2.1640 -1.9208 -1.9101 -1.7894 -1.7807 -1.7277 -1.7227 -1.3942 -1.3905 -1.2525 -1.2450 -1.0677 -1.0642 -1.0252 -1.0179 -0.9055 -0.9016 -0.6707 -0.6566 -0.6352 -0.6180 -0.5650 -0.5488 0.7284 0.7483 1.0163 1.0355 6.3150 6.4956 6.6427 6.8045 7.7255 7.8529 8.3120 8.4647 9.2064 9.3513 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 k = 0.4000 0.3858-0.0000 ( 5395 PWs) bands (ev): -20.9622 -20.9602 -20.8742 -20.8725 -20.3630 -20.3608 -20.2640 -20.2613 -20.1769 -20.1769 -20.0912 -20.0912 -6.9560 -6.9545 -6.3714 -6.3653 -3.4820 -3.4756 -3.3829 -3.3736 -2.8894 -2.8755 -2.8594 -2.8443 -2.2722 -2.2582 -1.9590 -1.9563 -1.9312 -1.9269 -1.7705 -1.7613 -1.3433 -1.3392 -1.2124 -1.2121 -0.9576 -0.9534 -0.9449 -0.9442 -0.8773 -0.8695 -0.7759 -0.7711 -0.6468 -0.6356 -0.5036 -0.4948 0.7133 0.7259 1.0374 1.0458 6.5846 6.6946 7.2653 7.4864 7.6010 7.6732 8.0059 8.0864 8.6460 8.7476 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 k = 0.4000 0.3858 0.2055 ( 5395 PWs) bands (ev): -20.9526 -20.9504 -20.8752 -20.8735 -20.3788 -20.3771 -20.2936 -20.2916 -20.1360 -20.1334 -20.0976 -20.0957 -6.8485 -6.8452 -6.4256 -6.4170 -3.6846 -3.6580 -3.4511 -3.3971 -3.2228 -3.1778 -2.5533 -2.5403 -2.1206 -2.1069 -1.9922 -1.9820 -1.8233 -1.8113 -1.7353 -1.7289 -1.3601 -1.3525 -1.2608 -1.2522 -1.1006 -1.0910 -1.0359 -1.0266 -0.7959 -0.7894 -0.7073 -0.6954 -0.6605 -0.6466 -0.5666 -0.5533 0.9286 0.9551 1.1158 1.1344 6.4581 6.6531 6.7356 6.9325 7.4766 7.5683 7.8858 8.0610 9.0394 9.1855 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 k = 0.4000 0.6028-0.0000 ( 5398 PWs) bands (ev): -20.9827 -20.9827 -20.7978 -20.7978 -20.3509 -20.3509 -20.3330 -20.3330 -20.2571 -20.2571 -20.0049 -20.0049 -7.3742 -7.3742 -6.2264 -6.2264 -3.7346 -3.7346 -3.3378 -3.3378 -2.6128 -2.6128 -2.2854 -2.2854 -2.2165 -2.2165 -2.1319 -2.1319 -1.8912 -1.8911 -1.8035 -1.8035 -1.3632 -1.3632 -1.2931 -1.2931 -1.0827 -1.0827 -1.0386 -1.0386 -1.0029 -1.0029 -0.7910 -0.7910 -0.5392 -0.5392 -0.3791 -0.3791 0.8107 0.8107 1.5232 1.5232 6.6293 6.6294 7.0454 7.0454 7.3662 7.3662 8.2457 8.2457 8.4592 8.4593 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 k = 0.4000 0.6028 0.2055 ( 5383 PWs) bands (ev): -20.9415 -20.9411 -20.8494 -20.8492 -20.3711 -20.3642 -20.3627 -20.3597 -20.1628 -20.1562 -20.0500 -20.0462 -7.1420 -7.1377 -6.5843 -6.5778 -3.5759 -3.5560 -3.0098 -2.9823 -2.9446 -2.9364 -2.5280 -2.5013 -2.1706 -2.1639 -2.1565 -2.1429 -1.7830 -1.7683 -1.7594 -1.7381 -1.4496 -1.4366 -1.4115 -1.3967 -1.1359 -1.1265 -0.9469 -0.9432 -0.8553 -0.8498 -0.8102 -0.7935 -0.5799 -0.5688 -0.4794 -0.4764 1.0609 1.0861 1.4415 1.4730 6.5334 6.8126 6.9371 6.9765 7.0977 7.2076 7.4070 7.6683 9.0005 9.1006 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 k = 0.4000-0.2654-0.0000 ( 5388 PWs) bands (ev): -21.0268 -21.0253 -20.7739 -20.7720 -20.3474 -20.3457 -20.3201 -20.3135 -20.2917 -20.2906 -19.9681 -19.9681 -7.4666 -7.4632 -6.0486 -6.0417 -3.8232 -3.8207 -3.4513 -3.4399 -2.5433 -2.5293 -2.2749 -2.2675 -2.1691 -2.1660 -1.9577 -1.9525 -1.9119 -1.9086 -1.6711 -1.6564 -1.4860 -1.4849 -1.4281 -1.4170 -1.1954 -1.1816 -1.1754 -1.1742 -1.0383 -1.0206 -0.6799 -0.6788 -0.5103 -0.5019 -0.3613 -0.3551 0.7068 0.7253 1.6296 1.6691 6.4250 6.6831 6.9398 7.0480 7.1405 7.2661 8.2745 8.3252 8.5695 8.6241 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 k = 0.4000-0.2654 0.2055 ( 5383 PWs) bands (ev): -20.9756 -20.9739 -20.8530 -20.8511 -20.3649 -20.3579 -20.3484 -20.3458 -20.1678 -20.1589 -20.0259 -20.0213 -7.2064 -7.1998 -6.5418 -6.5319 -3.3731 -3.3075 -3.1944 -3.1345 -2.7818 -2.7224 -2.4478 -2.4152 -2.2415 -2.2310 -2.2000 -2.1933 -1.9695 -1.9455 -1.7352 -1.7199 -1.5417 -1.5285 -1.3630 -1.3515 -1.1387 -1.1137 -0.9895 -0.9733 -0.9476 -0.9399 -0.7426 -0.7177 -0.5640 -0.5468 -0.4540 -0.4498 0.9858 1.0193 1.4675 1.5183 6.3792 6.7195 6.8678 6.9947 7.1210 7.4050 7.5748 7.9470 8.8964 9.0878 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 k = 0.4000-0.0484-0.0000 ( 5432 PWs) bands (ev): -21.0486 -21.0467 -20.8154 -20.8133 -20.3469 -20.3458 -20.2707 -20.2698 -20.2459 -20.2436 -19.9964 -19.9964 -7.1966 -7.1914 -5.9883 -5.9782 -3.7189 -3.7147 -3.4864 -3.4741 -2.9236 -2.8995 -2.3733 -2.3694 -2.2056 -2.2032 -2.0477 -2.0294 -1.9520 -1.9519 -1.7543 -1.7510 -1.3715 -1.3680 -1.3170 -1.3094 -1.1615 -1.1482 -1.0384 -1.0342 -0.9182 -0.9053 -0.7659 -0.7594 -0.5693 -0.5572 -0.4188 -0.4097 0.4496 0.4812 1.3476 1.3813 6.4817 6.6417 6.9873 6.9878 7.5397 7.8056 8.4050 8.5895 8.6788 8.7154 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 k = 0.4000-0.0484 0.2055 ( 5404 PWs) bands (ev): -21.0054 -21.0035 -20.8774 -20.8752 -20.3612 -20.3576 -20.2854 -20.2832 -20.1585 -20.1506 -20.0433 -20.0390 -6.9835 -6.9771 -6.3268 -6.3153 -3.6101 -3.5520 -3.3542 -3.2869 -2.9761 -2.9668 -2.5810 -2.5508 -2.1995 -2.1824 -2.1031 -2.0834 -1.8724 -1.8655 -1.6681 -1.6665 -1.5386 -1.5354 -1.2695 -1.2662 -1.1712 -1.1619 -1.0067 -0.9964 -0.8776 -0.8704 -0.7619 -0.7523 -0.6034 -0.5897 -0.4898 -0.4792 0.7462 0.7861 1.2191 1.2659 6.3234 6.6256 6.8279 7.0119 7.6191 7.7974 7.9841 8.1407 8.9990 9.1446 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 the Fermi energy is 1.9423 ev ! total energy = -332.46491454 Ry Harris-Foulkes estimate = -332.46491418 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -182.99451859 Ry hartree contribution = 120.59384814 Ry xc contribution = -82.16326476 Ry ewald contribution = -187.90097934 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 31 iterations Writing output data file SbF3.save init_run : 5.70s CPU 18.29s WALL ( 1 calls) electrons : 382.77s CPU 386.61s WALL ( 1 calls) Called by init_run: wfcinit : 2.72s CPU 3.60s WALL ( 1 calls) potinit : 0.38s CPU 1.74s WALL ( 1 calls) Called by electrons: c_bands : 340.73s CPU 342.85s WALL ( 31 calls) sum_band : 34.73s CPU 35.14s WALL ( 31 calls) v_of_rho : 0.38s CPU 1.30s WALL ( 32 calls) v_h : 0.02s CPU 0.02s WALL ( 32 calls) v_xc : 0.36s CPU 0.94s WALL ( 32 calls) newd : 6.24s CPU 6.44s WALL ( 32 calls) mix_rho : 0.70s CPU 1.38s WALL ( 31 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.65s WALL ( 1638 calls) cegterg : 332.54s CPU 334.49s WALL ( 806 calls) Called by sum_band: sum_band:bec : 2.76s CPU 3.07s WALL ( 806 calls) addusdens : 2.28s CPU 2.28s WALL ( 31 calls) Called by *egterg: h_psi : 171.28s CPU 173.81s WALL ( 3295 calls) s_psi : 16.03s CPU 16.18s WALL ( 3295 calls) g_psi : 0.37s CPU 0.40s WALL ( 2463 calls) cdiaghg : 85.42s CPU 84.85s WALL ( 3269 calls) cegterg:over : 29.78s CPU 29.19s WALL ( 2463 calls) cegterg:upda : 6.72s CPU 7.53s WALL ( 2463 calls) cegterg:last : 3.31s CPU 3.62s WALL ( 877 calls) Called by h_psi: h_psi:vloc : 136.30s CPU 137.96s WALL ( 3295 calls) h_psi:vnl : 34.72s CPU 35.37s WALL ( 3295 calls) add_vuspsi : 11.88s CPU 13.01s WALL ( 3295 calls) General routines calbec : 29.48s CPU 28.80s WALL ( 4101 calls) fft : 0.68s CPU 1.86s WALL ( 976 calls) ffts : 0.08s CPU 0.15s WALL ( 252 calls) fftw : 150.50s CPU 151.09s WALL ( 759900 calls) interpolate : 0.31s CPU 0.38s WALL ( 252 calls) Parallel routines fft_scatter : 91.43s CPU 94.63s WALL ( 761128 calls) PWSCF : 6m36.68s CPU 7m39.49s WALL This run was terminated on: 11:12:23 23Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=