Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:14:58 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 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 70 41 11 4082 1785 265 Max 71 42 12 4091 1815 268 Sum 2527 1483 421 147021 64897 9587 bravais-lattice index = 14 lattice parameter (alat) = 10.6439 a.u. unit-cell volume = 1491.6110 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.643882 celldm(2)= 1.000000 celldm(3)= 1.428318 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.428318 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.700124 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 K 9.00 39.09830 K( 1.00) O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 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 0.2333748), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2333748), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2333748), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2333748), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2333748), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2333748), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2333748), wk = 0.0800000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 147021 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 64897 G-vectors FFT dimensions: ( 48, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 480, 92) NL pseudopotentials 1.11 Mb ( 240, 302) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4084) G-vector shells 0.01 Mb ( 1960) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.70 Mb ( 480, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.85 Mb ( 302, 2, 92) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 75.95663, renormalised to 76.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 59.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 10.3 secs total energy = -392.69796966 Ry Harris-Foulkes estimate = -396.32087197 Ry estimated scf accuracy < 4.69607943 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-03, avg # of iterations = 4.0 total cpu time spent up to now is 16.0 secs total energy = -392.65794386 Ry Harris-Foulkes estimate = -397.82305887 Ry estimated scf accuracy < 12.82259449 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-03, avg # of iterations = 3.9 total cpu time spent up to now is 21.1 secs total energy = -395.22826042 Ry Harris-Foulkes estimate = -395.42582398 Ry estimated scf accuracy < 0.54072577 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-04, avg # of iterations = 3.7 negative rho (up, down): 7.933E-06 0.000E+00 total cpu time spent up to now is 25.3 secs total energy = -395.30352516 Ry Harris-Foulkes estimate = -395.32948264 Ry estimated scf accuracy < 0.07775319 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 6.2 negative rho (up, down): 7.368E-04 0.000E+00 total cpu time spent up to now is 30.2 secs total energy = -395.31011182 Ry Harris-Foulkes estimate = -395.31536123 Ry estimated scf accuracy < 0.01477087 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 4.8 negative rho (up, down): 1.350E-03 0.000E+00 total cpu time spent up to now is 35.6 secs total energy = -395.31416751 Ry Harris-Foulkes estimate = -395.31517920 Ry estimated scf accuracy < 0.00246924 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-06, avg # of iterations = 3.9 negative rho (up, down): 2.297E-03 0.000E+00 total cpu time spent up to now is 40.1 secs total energy = -395.31482221 Ry Harris-Foulkes estimate = -395.31470515 Ry estimated scf accuracy < 0.00011664 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 4.8 negative rho (up, down): 2.761E-03 0.000E+00 total cpu time spent up to now is 46.2 secs total energy = -395.31500321 Ry Harris-Foulkes estimate = -395.31492702 Ry estimated scf accuracy < 0.00006027 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-08, avg # of iterations = 2.0 total cpu time spent up to now is 50.0 secs total energy = -395.31242496 Ry Harris-Foulkes estimate = -395.31501541 Ry estimated scf accuracy < 0.00006125 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-08, avg # of iterations = 3.8 negative rho (up, down): 9.070E-03 0.000E+00 total cpu time spent up to now is 55.6 secs total energy = -395.30838918 Ry Harris-Foulkes estimate = -395.31401516 Ry estimated scf accuracy < 0.00004401 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-08, avg # of iterations = 4.0 negative rho (up, down): 1.396E-02 0.000E+00 total cpu time spent up to now is 61.7 secs total energy = -395.31304757 Ry Harris-Foulkes estimate = -395.31289755 Ry estimated scf accuracy < 0.00001352 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 3.0 negative rho (up, down): 9.685E-03 0.000E+00 total cpu time spent up to now is 66.6 secs total energy = -395.31312936 Ry Harris-Foulkes estimate = -395.31313361 Ry estimated scf accuracy < 0.00000257 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-09, avg # of iterations = 4.0 negative rho (up, down): 1.607E-02 0.000E+00 total cpu time spent up to now is 72.4 secs total energy = -395.31303859 Ry Harris-Foulkes estimate = -395.31320247 Ry estimated scf accuracy < 0.00000186 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 4.0 negative rho (up, down): 1.307E-02 0.000E+00 total cpu time spent up to now is 78.5 secs total energy = -395.31315722 Ry Harris-Foulkes estimate = -395.31318256 Ry estimated scf accuracy < 0.00000032 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 4.0 negative rho (up, down): 1.410E-02 0.000E+00 total cpu time spent up to now is 84.5 secs total energy = -395.31318267 Ry Harris-Foulkes estimate = -395.31318724 Ry estimated scf accuracy < 0.00000011 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 4.0 negative rho (up, down): 1.411E-02 0.000E+00 total cpu time spent up to now is 90.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8139 PWs) bands (ev): -24.3469 -24.3469 -24.2813 -24.2813 -14.4447 -14.4447 -14.3843 -14.3843 -13.0088 -13.0088 -12.9953 -12.9953 -12.9857 -12.9857 -12.9719 -12.9719 -12.5072 -12.5072 -8.1118 -8.1118 -7.9368 -7.9368 -7.8650 -7.8650 -7.8388 -7.8388 -7.6870 -7.6870 -7.6306 -7.6306 -4.5361 -4.5361 -4.3109 -4.3109 -1.0917 -1.0917 -0.7364 -0.7364 -0.1617 -0.1617 -0.1346 -0.1346 -0.0473 -0.0473 -0.0228 -0.0228 1.0094 1.0094 1.0416 1.0416 1.1638 1.1638 1.6728 1.6728 1.7044 1.7044 2.2995 2.2995 2.3258 2.3258 2.3313 2.3313 2.3547 2.3547 2.3708 2.3708 3.0842 3.0842 3.0997 3.0997 3.2442 3.2442 3.2839 3.2839 3.5555 3.5555 7.6443 7.6443 7.8584 7.8584 8.7293 8.7293 9.2334 9.2334 9.5328 9.5328 9.7101 9.7101 9.8856 9.8856 11.5759 11.6528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2334 ( 8133 PWs) bands (ev): -24.3469 -24.3469 -24.2813 -24.2813 -14.4513 -14.4513 -14.3776 -14.3776 -13.0076 -13.0076 -12.9965 -12.9965 -12.9844 -12.9844 -12.9732 -12.9732 -12.5076 -12.5076 -8.1119 -8.1119 -7.9359 -7.9359 -7.8650 -7.8650 -7.8388 -7.8388 -7.6862 -7.6862 -7.6309 -7.6309 -4.4888 -4.4888 -4.3523 -4.3523 -1.1311 -1.1311 -0.7512 -0.7512 -0.2214 -0.2214 -0.1110 -0.1110 -0.0714 -0.0714 0.0424 0.0424 1.0648 1.0648 1.1047 1.1047 1.1368 1.1368 1.5861 1.5861 1.6125 1.6125 2.3076 2.3076 2.3273 2.3273 2.3302 2.3302 2.3510 2.3510 2.6779 2.6779 3.1189 3.1189 3.1361 3.1361 3.2473 3.2473 3.2807 3.2807 3.3177 3.3177 7.5279 7.5279 7.7441 7.7441 8.2180 8.2180 9.6465 9.6465 9.7369 9.7369 10.1119 10.1119 10.3872 10.3872 11.5006 11.5006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 8130 PWs) bands (ev): -24.3412 -24.3412 -24.2866 -24.2866 -14.3691 -14.3691 -14.3142 -14.3142 -13.1571 -13.1571 -13.0953 -13.0953 -13.0048 -13.0048 -12.9825 -12.9825 -12.4706 -12.4706 -8.0952 -8.0952 -7.9637 -7.9637 -7.8467 -7.8467 -7.8133 -7.8133 -7.6802 -7.6802 -7.6210 -7.6210 -4.3278 -4.3278 -4.1126 -4.1126 -1.1130 -1.1130 -0.7169 -0.7169 -0.2328 -0.2328 -0.1758 -0.1758 0.0031 0.0031 0.0729 0.0729 0.8042 0.8042 1.0234 1.0234 1.0655 1.0655 1.6897 1.6897 1.8171 1.8171 1.9218 1.9218 2.0532 2.0532 2.2477 2.2477 2.2811 2.2811 2.6942 2.6942 3.0178 3.0178 3.0516 3.0516 3.0650 3.0650 3.1877 3.1877 3.5598 3.5598 7.6766 7.6766 7.8685 7.8685 8.9602 8.9602 9.3606 9.3606 9.6704 9.6704 9.9219 9.9219 10.5162 10.5162 11.5312 11.5312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2334 ( 8121 PWs) bands (ev): -24.3412 -24.3412 -24.2866 -24.2866 -14.3739 -14.3739 -14.3091 -14.3091 -13.1421 -13.1421 -13.1130 -13.1130 -13.0022 -13.0022 -12.9853 -12.9853 -12.4682 -12.4682 -8.0951 -8.0951 -7.9630 -7.9630 -7.8464 -7.8464 -7.8132 -7.8132 -7.6796 -7.6796 -7.6212 -7.6212 -4.2865 -4.2865 -4.1483 -4.1483 -1.1495 -1.1495 -0.7299 -0.7299 -0.2602 -0.2602 -0.1644 -0.1644 -0.0170 -0.0170 0.0964 0.0964 0.8050 0.8050 1.0694 1.0694 1.1513 1.1513 1.6087 1.6087 1.6886 1.6886 2.0118 2.0118 2.0374 2.0374 2.2513 2.2513 2.2780 2.2780 2.8917 2.8917 3.0365 3.0365 3.0731 3.0731 3.0853 3.0853 3.1817 3.1817 3.3851 3.3851 7.4738 7.4738 7.8134 7.8134 8.8933 8.8933 9.2468 9.2468 9.9624 9.9624 10.1887 10.1887 11.0758 11.0758 11.5552 11.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 8142 PWs) bands (ev): -24.3280 -24.3280 -24.2990 -24.2990 -14.1996 -14.1996 -14.1674 -14.1674 -13.4335 -13.4335 -13.3069 -13.3069 -13.0171 -13.0171 -12.9851 -12.9851 -12.4343 -12.4343 -8.0650 -8.0650 -7.9969 -7.9969 -7.8426 -7.8426 -7.7541 -7.7541 -7.6633 -7.6633 -7.6194 -7.6194 -3.9118 -3.9118 -3.7748 -3.7748 -1.2594 -1.2594 -0.7755 -0.7755 -0.3527 -0.3527 -0.1081 -0.1081 0.1772 0.1772 0.2947 0.2947 0.3823 0.3823 1.0333 1.0333 1.0865 1.0865 1.3888 1.3888 1.5232 1.5232 1.6829 1.6829 2.0570 2.0570 2.0700 2.0700 2.0873 2.0873 2.7958 2.7958 2.8365 2.8365 2.9707 2.9707 3.1491 3.1491 3.1679 3.1679 3.4424 3.4424 7.7339 7.7339 7.9203 7.9203 8.7105 8.7105 9.7132 9.7132 10.2707 10.2707 10.9220 10.9220 11.3782 11.3782 11.6116 11.6116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2334 ( 8102 PWs) bands (ev): -24.3280 -24.3280 -24.2989 -24.2989 -14.2012 -14.2012 -14.1652 -14.1652 -13.4149 -13.4149 -13.3312 -13.3312 -13.0130 -13.0130 -12.9892 -12.9892 -12.4290 -12.4290 -8.0644 -8.0644 -7.9963 -7.9963 -7.8417 -7.8417 -7.7541 -7.7541 -7.6631 -7.6631 -7.6195 -7.6195 -3.8939 -3.8939 -3.7865 -3.7865 -1.2942 -1.2942 -0.7243 -0.7243 -0.4071 -0.4071 -0.1787 -0.1787 0.2299 0.2299 0.2721 0.2721 0.3698 0.3698 1.0453 1.0453 1.1991 1.1991 1.4031 1.4031 1.5720 1.5720 1.6464 1.6464 2.0012 2.0012 2.0500 2.0500 2.0758 2.0758 2.8025 2.8025 2.8391 2.8391 2.9907 2.9907 3.1767 3.1767 3.2337 3.2337 3.3496 3.3496 7.6818 7.6818 7.9638 7.9638 8.6343 8.6343 9.6229 9.6229 10.2000 10.2000 11.0377 11.0377 11.4654 11.4654 11.9226 11.9226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 8114 PWs) bands (ev): -24.3312 -24.3312 -24.2958 -24.2958 -14.2389 -14.2389 -14.2001 -14.2001 -13.3791 -13.3791 -13.2613 -13.2613 -13.0082 -13.0082 -12.9874 -12.9874 -12.4404 -12.4404 -8.0709 -8.0709 -7.9905 -7.9905 -7.8422 -7.8422 -7.7677 -7.7677 -7.6708 -7.6708 -7.6143 -7.6143 -4.0053 -4.0053 -3.8336 -3.8336 -1.1841 -1.1841 -0.7960 -0.7960 -0.3426 -0.3426 -0.2341 -0.2341 0.2071 0.2071 0.2869 0.2869 0.4206 0.4206 1.0379 1.0379 1.1124 1.1124 1.4394 1.4394 1.6213 1.6213 1.7126 1.7126 2.0875 2.0875 2.1657 2.1657 2.2087 2.2087 2.7255 2.7255 2.7635 2.7635 2.9754 2.9754 3.0982 3.0982 3.1518 3.1518 3.5114 3.5114 7.4641 7.4641 8.0733 8.0733 8.9264 8.9264 9.8312 9.8312 10.1985 10.1985 10.3061 10.3061 11.2090 11.2090 11.7216 11.7217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.2334 ( 8130 PWs) bands (ev): -24.3312 -24.3312 -24.2959 -24.2959 -14.2405 -14.2405 -14.1979 -14.1979 -13.3627 -13.3627 -13.2826 -13.2826 -13.0074 -13.0074 -12.9885 -12.9885 -12.4357 -12.4357 -8.0706 -8.0706 -7.9899 -7.9899 -7.8416 -7.8416 -7.7676 -7.7676 -7.6707 -7.6707 -7.6144 -7.6144 -3.9755 -3.9755 -3.8586 -3.8586 -1.2117 -1.2117 -0.7529 -0.7529 -0.3863 -0.3863 -0.3059 -0.3059 0.2130 0.2130 0.2921 0.2921 0.4221 0.4221 1.1381 1.1381 1.1595 1.1595 1.4795 1.4795 1.5700 1.5700 1.7050 1.7050 2.0016 2.0016 2.1774 2.1774 2.1997 2.1997 2.7426 2.7426 2.7729 2.7729 3.0224 3.0224 3.1487 3.1487 3.1665 3.1665 3.4166 3.4166 7.5390 7.5390 7.9350 7.9350 8.9066 8.9066 9.6633 9.6633 9.9905 9.9905 10.6085 10.6085 11.5039 11.5039 11.7213 11.7213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 8104 PWs) bands (ev): -24.3201 -24.3201 -24.3066 -24.3066 -14.1164 -14.1164 -14.1061 -14.1061 -13.5529 -13.5529 -13.3872 -13.3872 -13.0119 -13.0119 -12.9875 -12.9875 -12.4270 -12.4270 -8.0475 -8.0475 -8.0139 -8.0139 -7.8390 -7.8390 -7.7365 -7.7365 -7.6710 -7.6710 -7.6102 -7.6102 -3.7354 -3.7354 -3.6719 -3.6719 -1.2663 -1.2663 -0.9527 -0.9527 -0.2959 -0.2959 -0.1672 -0.1672 0.0089 0.0089 0.3445 0.3445 0.5120 0.5120 1.0413 1.0413 1.1435 1.1435 1.2460 1.2460 1.5201 1.5201 1.6908 1.6908 2.0901 2.0901 2.0928 2.0928 2.1632 2.1632 2.5204 2.5204 2.5552 2.5552 3.0298 3.0298 3.1276 3.1276 3.3225 3.3225 3.3927 3.3927 7.1880 7.1880 8.4253 8.4253 8.7935 8.7935 10.1134 10.1134 10.2787 10.2787 11.2285 11.2285 11.6775 11.6775 11.8153 11.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.2334 ( 8098 PWs) bands (ev): -24.3201 -24.3201 -24.3066 -24.3066 -14.1137 -14.1137 -14.1085 -14.1085 -13.5298 -13.5298 -13.4164 -13.4164 -13.0108 -13.0108 -12.9888 -12.9888 -12.4207 -12.4207 -8.0469 -8.0469 -8.0132 -8.0132 -7.8383 -7.8383 -7.7362 -7.7362 -7.6713 -7.6713 -7.6102 -7.6102 -3.7268 -3.7268 -3.6756 -3.6756 -1.2915 -1.2915 -0.8746 -0.8746 -0.3882 -0.3882 -0.2499 -0.2499 -0.0274 -0.0274 0.3837 0.3837 0.5101 0.5101 1.1586 1.1586 1.2117 1.2117 1.3245 1.3245 1.4924 1.4924 1.6565 1.6565 2.0349 2.0349 2.0972 2.0972 2.1131 2.1131 2.5286 2.5286 2.5565 2.5565 3.0331 3.0331 3.1377 3.1377 3.3273 3.3273 3.3693 3.3693 7.3524 7.3524 8.4039 8.4039 8.6558 8.6558 9.8018 9.8018 10.1602 10.1602 11.0665 11.0665 11.8504 11.8504 11.9880 11.9880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.2334 ( 8121 PWs) bands (ev): -24.3412 -24.3412 -24.2866 -24.2866 -14.3730 -14.3730 -14.3101 -14.3101 -13.1508 -13.1508 -13.1035 -13.1035 -13.0023 -13.0023 -12.9850 -12.9850 -12.4690 -12.4690 -8.0951 -8.0951 -7.9630 -7.9630 -7.8464 -7.8464 -7.8131 -7.8131 -7.6797 -7.6797 -7.6211 -7.6211 -4.2847 -4.2847 -4.1506 -4.1506 -1.1494 -1.1494 -0.7178 -0.7178 -0.2702 -0.2702 -0.1654 -0.1654 -0.0439 -0.0439 0.1246 0.1246 0.8075 0.8075 1.0640 1.0640 1.1373 1.1373 1.6243 1.6243 1.7171 1.7171 1.9748 1.9748 2.0420 2.0420 2.2559 2.2559 2.2761 2.2761 2.8723 2.8723 3.0251 3.0251 3.0743 3.0743 3.0961 3.0961 3.1836 3.1836 3.4017 3.4017 7.5658 7.5658 7.7691 7.7691 8.8080 8.8080 9.1903 9.1903 10.0768 10.0768 10.2194 10.2194 10.9981 10.9981 11.2973 11.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.2334 ( 8102 PWs) bands (ev): -24.3280 -24.3280 -24.2989 -24.2989 -14.1952 -14.1952 -14.1714 -14.1714 -13.4199 -13.4199 -13.3253 -13.3253 -13.0132 -13.0132 -12.9890 -12.9890 -12.4298 -12.4298 -8.0643 -8.0643 -7.9964 -7.9964 -7.8417 -7.8417 -7.7539 -7.7539 -7.6633 -7.6633 -7.6194 -7.6194 -3.8866 -3.8866 -3.7952 -3.7952 -1.2873 -1.2873 -0.7071 -0.7071 -0.4399 -0.4399 -0.1627 -0.1627 0.1852 0.1852 0.2908 0.2908 0.3876 0.3876 1.0425 1.0425 1.1757 1.1757 1.5056 1.5056 1.5169 1.5169 1.6468 1.6468 1.9724 1.9724 2.0593 2.0593 2.0724 2.0724 2.7991 2.7991 2.8371 2.8371 2.9902 2.9902 3.1747 3.1747 3.1835 3.1835 3.4108 3.4108 7.8562 7.8562 7.9429 7.9429 8.4252 8.4252 9.5902 9.5902 10.2999 10.2999 10.9608 10.9608 11.3857 11.3857 11.8552 11.8552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1922 ev ! total energy = -395.31318653 Ry Harris-Foulkes estimate = -395.31318642 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -176.85701541 Ry hartree contribution = 127.37397084 Ry xc contribution = -105.49387019 Ry ewald contribution = -240.33627176 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file K2Al2Sb2O7.save init_run : 1.89s CPU 2.08s WALL ( 1 calls) electrons : 80.60s CPU 84.50s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 1.29s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 67.67s CPU 68.37s WALL ( 16 calls) sum_band : 9.79s CPU 11.32s WALL ( 16 calls) v_of_rho : 0.15s CPU 0.14s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.13s CPU 0.13s WALL ( 17 calls) newd : 2.95s CPU 4.70s WALL ( 17 calls) mix_rho : 0.11s CPU 0.12s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.26s WALL ( 396 calls) cegterg : 64.28s CPU 64.95s WALL ( 192 calls) Called by sum_band: sum_band:bec : 1.48s CPU 1.48s WALL ( 192 calls) addusdens : 1.91s CPU 3.35s WALL ( 16 calls) Called by *egterg: h_psi : 36.06s CPU 36.40s WALL ( 984 calls) s_psi : 4.16s CPU 4.08s WALL ( 984 calls) g_psi : 0.08s CPU 0.11s WALL ( 780 calls) cdiaghg : 16.24s CPU 16.47s WALL ( 972 calls) cegterg:over : 3.24s CPU 3.29s WALL ( 780 calls) cegterg:upda : 2.81s CPU 2.81s WALL ( 780 calls) cegterg:last : 0.84s CPU 0.85s WALL ( 192 calls) cdiaghg:chol : 0.86s CPU 1.00s WALL ( 972 calls) cdiaghg:inve : 0.82s CPU 0.74s WALL ( 972 calls) cdiaghg:para : 1.29s CPU 1.31s WALL ( 1944 calls) Called by h_psi: h_psi:vloc : 27.10s CPU 27.44s WALL ( 984 calls) h_psi:vnl : 8.87s CPU 8.83s WALL ( 984 calls) add_vuspsi : 4.68s CPU 4.62s WALL ( 984 calls) General routines calbec : 5.49s CPU 5.53s WALL ( 1176 calls) fft : 0.36s CPU 0.33s WALL ( 511 calls) ffts : 0.03s CPU 0.03s WALL ( 132 calls) fftw : 28.71s CPU 29.14s WALL ( 260180 calls) interpolate : 0.11s CPU 0.11s WALL ( 132 calls) Parallel routines fft_scatter : 10.32s CPU 10.56s WALL ( 260823 calls) PWSCF : 1m26.75s CPU 1m32.38s WALL This run was terminated on: 19:16:30 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=