Program PWSCF v.5.4.0 starts on 12Feb2017 at 2: 3:53 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 60 28 8 1831 607 97 Max 61 29 9 1833 628 100 Sum 2161 1039 313 65955 22123 3527 bravais-lattice index = 14 lattice parameter (alat) = 8.5778 a.u. unit-cell volume = 446.2927 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 424.0000 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)= 8.577847 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Sn 14.00 118.71000 Sn( 1.00) Sc 11.00 44.95590 Sc( 1.00) Au 11.00 196.96660 Au( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 65955 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22123 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 170, 44) NL pseudopotentials 0.13 Mb ( 85, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1832) G-vector shells 0.00 Mb ( 472) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 170, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 102, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 35.99623, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.80E-04, avg # of iterations = 3.1 total cpu time spent up to now is 16.9 secs total energy = -345.90672653 Ry Harris-Foulkes estimate = -346.14009265 Ry estimated scf accuracy < 0.32065520 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-04, avg # of iterations = 4.7 total cpu time spent up to now is 26.7 secs total energy = -345.95559809 Ry Harris-Foulkes estimate = -346.26840060 Ry estimated scf accuracy < 0.69147991 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-04, avg # of iterations = 5.2 total cpu time spent up to now is 34.3 secs total energy = -346.06795066 Ry Harris-Foulkes estimate = -346.06978575 Ry estimated scf accuracy < 0.00373701 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 6.2 total cpu time spent up to now is 44.4 secs total energy = -346.07291136 Ry Harris-Foulkes estimate = -346.07394729 Ry estimated scf accuracy < 0.00223229 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-06, avg # of iterations = 5.2 total cpu time spent up to now is 51.6 secs total energy = -346.07315789 Ry Harris-Foulkes estimate = -346.07338192 Ry estimated scf accuracy < 0.00053512 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 4.1 total cpu time spent up to now is 58.5 secs total energy = -346.07328215 Ry Harris-Foulkes estimate = -346.07328276 Ry estimated scf accuracy < 0.00000526 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 6.0 total cpu time spent up to now is 67.5 secs total energy = -346.07329088 Ry Harris-Foulkes estimate = -346.07329597 Ry estimated scf accuracy < 0.00001060 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 4.8 total cpu time spent up to now is 74.3 secs total energy = -346.07329346 Ry Harris-Foulkes estimate = -346.07329399 Ry estimated scf accuracy < 0.00000123 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-09, avg # of iterations = 4.4 total cpu time spent up to now is 80.5 secs total energy = -346.07329374 Ry Harris-Foulkes estimate = -346.07329376 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-11, avg # of iterations = 4.5 total cpu time spent up to now is 88.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -37.6160 -37.6160 -16.5929 -16.5929 -16.0864 -16.0864 -16.0864 -16.0864 -9.4752 -9.4752 -9.4752 -9.4752 -8.4479 -8.4479 -8.4447 -8.4447 -8.4447 -8.4447 2.3336 2.3336 5.8502 5.8502 5.8502 5.8502 6.9334 6.9334 7.3912 7.3912 7.3912 7.3912 11.9504 11.9504 12.5394 12.5394 12.5394 12.5394 14.0531 14.0531 14.0531 14.0531 14.2532 14.2532 14.8602 14.8602 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 0.7832 0.7832 0.7832 0.7832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2740 PWs) bands (ev): -37.6159 -37.6159 -16.5937 -16.5937 -16.0884 -16.0884 -16.0868 -16.0867 -9.4753 -9.4747 -9.4747 -9.4737 -8.4472 -8.4472 -8.4443 -8.4443 -8.4442 -8.4421 2.5481 2.5481 5.7912 5.8531 5.8531 5.9115 6.9177 6.9177 7.3241 7.3783 7.3783 7.5194 11.1029 11.1029 12.0387 12.0387 12.3744 12.4007 13.7359 13.8017 13.8017 13.9209 13.9907 13.9907 15.4884 15.4884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2746 PWs) bands (ev): -37.6155 -37.6155 -16.5956 -16.5956 -16.0929 -16.0929 -16.0877 -16.0876 -9.4739 -9.4733 -9.4733 -9.4720 -8.4457 -8.4457 -8.4431 -8.4431 -8.4410 -8.4384 3.1128 3.1128 5.7774 5.9043 5.9043 5.9259 6.9105 6.9105 7.3109 7.3109 7.3702 7.6225 9.3061 9.3061 11.6128 11.6128 11.9178 12.0037 13.7714 13.7714 13.7911 13.9114 13.9114 13.9338 15.5535 15.5535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2749 PWs) bands (ev): -37.6152 -37.6152 -16.5972 -16.5972 -16.0965 -16.0965 -16.0884 -16.0883 -9.4722 -9.4722 -9.4721 -9.4712 -8.4443 -8.4443 -8.4422 -8.4422 -8.4375 -8.4363 3.6970 3.6970 5.8174 5.8828 6.1686 6.1686 6.8980 6.8980 7.0896 7.0896 7.5036 7.6197 7.9777 7.9777 11.3243 11.3243 11.5939 11.6426 13.9759 13.9759 14.0719 14.0721 14.0721 14.1312 14.5651 14.5651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2740 PWs) bands (ev): -37.6159 -37.6159 -16.5937 -16.5937 -16.0884 -16.0884 -16.0868 -16.0867 -9.4753 -9.4747 -9.4747 -9.4737 -8.4472 -8.4472 -8.4443 -8.4443 -8.4442 -8.4421 2.5481 2.5481 5.7912 5.8531 5.8531 5.9115 6.9177 6.9177 7.3241 7.3783 7.3783 7.5194 11.1029 11.1029 12.0387 12.0387 12.3744 12.4007 13.7359 13.8017 13.8017 13.9209 13.9907 13.9907 15.4884 15.4884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2742 PWs) bands (ev): -37.6158 -37.6158 -16.5940 -16.5940 -16.0888 -16.0888 -16.0870 -16.0870 -9.4755 -9.4755 -9.4735 -9.4735 -8.4475 -8.4475 -8.4442 -8.4442 -8.4425 -8.4425 2.6187 2.6187 5.7811 5.7811 5.9180 5.9180 6.9087 6.9087 7.3421 7.3421 7.4765 7.4765 11.1783 11.1783 11.8424 11.8424 12.0842 12.0842 13.3468 13.3468 14.0082 14.0082 14.3761 14.3761 15.2401 15.2401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2750 PWs) bands (ev): -37.6156 -37.6155 -16.5957 -16.5951 -16.0923 -16.0918 -16.0880 -16.0878 -9.4749 -9.4749 -9.4729 -9.4717 -8.4468 -8.4466 -8.4430 -8.4424 -8.4417 -8.4394 3.0639 3.0659 5.7386 5.7865 5.9430 5.9727 6.8932 6.8942 7.3429 7.3745 7.4040 7.5969 9.8388 9.9030 11.3272 11.4404 11.6700 11.7088 13.3605 13.4123 13.9132 13.9498 14.3553 14.4123 15.3776 15.3860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2746 PWs) bands (ev): -37.6153 -37.6152 -16.5975 -16.5963 -16.0958 -16.0950 -16.0890 -16.0887 -9.4736 -9.4732 -9.4723 -9.4707 -8.4452 -8.4448 -8.4422 -8.4420 -8.4386 -8.4373 3.6470 3.6589 5.7856 5.8904 6.0327 6.0912 6.8665 6.9296 7.2280 7.2564 7.5194 7.6479 8.3786 8.4360 10.9120 11.0074 11.3663 11.3891 13.5573 13.6548 14.0509 14.0703 14.3546 14.3965 14.9404 14.9764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2739 PWs) bands (ev): -37.6152 -37.6151 -16.5982 -16.5966 -16.0969 -16.0960 -16.0893 -16.0892 -9.4731 -9.4728 -9.4712 -9.4710 -8.4443 -8.4437 -8.4426 -8.4417 -8.4376 -8.4367 3.8587 3.8794 5.8655 5.8662 6.2316 6.3061 6.8036 6.9102 7.0536 7.1232 7.6224 7.6458 7.8115 8.0101 10.6744 10.7386 11.3494 11.3921 13.8399 13.9050 14.1061 14.1241 14.1621 14.2087 14.9831 14.9960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2750 PWs) bands (ev): -37.6154 -37.6153 -16.5972 -16.5959 -16.0947 -16.0942 -16.0887 -16.0886 -9.4738 -9.4735 -9.4726 -9.4708 -8.4452 -8.4446 -8.4430 -8.4424 -8.4399 -8.4373 3.4606 3.4693 5.7933 5.8978 5.9398 6.0176 6.8890 6.9399 7.2299 7.2568 7.4764 7.6589 8.8589 8.8670 10.7065 10.7616 11.6488 11.7238 13.8236 13.9037 13.9419 13.9426 14.3687 14.4013 15.1539 15.1548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2744 PWs) bands (ev): -37.6157 -37.6156 -16.5952 -16.5946 -16.0910 -16.0908 -16.0876 -16.0874 -9.4749 -9.4743 -9.4738 -9.4721 -8.4466 -8.4462 -8.4438 -8.4435 -8.4424 -8.4398 2.8795 2.8809 5.7649 5.8527 5.8623 5.9544 6.8831 6.9230 7.3212 7.3690 7.3717 7.5909 10.2230 10.3482 11.1669 11.2941 12.1021 12.1606 13.5963 13.7055 13.8658 13.9513 14.3017 14.3488 15.2046 15.2221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2746 PWs) bands (ev): -37.6155 -37.6155 -16.5956 -16.5956 -16.0929 -16.0929 -16.0877 -16.0876 -9.4739 -9.4733 -9.4733 -9.4720 -8.4457 -8.4457 -8.4431 -8.4431 -8.4410 -8.4384 3.1128 3.1128 5.7774 5.9043 5.9043 5.9259 6.9105 6.9105 7.3109 7.3109 7.3702 7.6225 9.3062 9.3062 11.6128 11.6128 11.9178 12.0037 13.7714 13.7714 13.7911 13.9114 13.9114 13.9338 15.5535 15.5535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2750 PWs) bands (ev): -37.6156 -37.6155 -16.5957 -16.5951 -16.0923 -16.0918 -16.0880 -16.0878 -9.4749 -9.4748 -9.4729 -9.4717 -8.4468 -8.4466 -8.4430 -8.4424 -8.4417 -8.4394 3.0639 3.0659 5.7386 5.7865 5.9430 5.9727 6.8932 6.8942 7.3429 7.3745 7.4040 7.5969 9.8388 9.9030 11.3272 11.4404 11.6700 11.7088 13.3605 13.4123 13.9132 13.9498 14.3553 14.4123 15.3776 15.3860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2754 PWs) bands (ev): -37.6154 -37.6154 -16.5960 -16.5960 -16.0933 -16.0933 -16.0885 -16.0885 -9.4756 -9.4756 -9.4717 -9.4717 -8.4479 -8.4479 -8.4418 -8.4418 -8.4398 -8.4398 3.3501 3.3501 5.7003 5.7003 6.0193 6.0193 6.8800 6.8800 7.3976 7.3976 7.5472 7.5472 9.6346 9.6346 11.1610 11.1610 11.3927 11.3927 12.8205 12.8205 13.8583 13.8583 14.7573 14.7573 14.9721 14.9722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2741 PWs) bands (ev): -37.6152 -37.6151 -16.5975 -16.5963 -16.0956 -16.0943 -16.0899 -16.0892 -9.4752 -9.4745 -9.4724 -9.4708 -8.4471 -8.4470 -8.4426 -8.4413 -8.4384 -8.4380 3.7859 3.8022 5.7411 5.8205 6.0639 6.1410 6.8202 6.9252 7.3812 7.3901 7.5921 7.6371 8.7169 8.7249 10.5059 10.6871 11.0774 11.0983 12.9697 13.0653 13.9131 13.9241 14.4655 14.5227 14.7650 14.8010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2748 PWs) bands (ev): -37.6151 -37.6149 -16.5986 -16.5964 -16.0966 -16.0945 -16.0912 -16.0902 -9.4741 -9.4740 -9.4719 -9.4708 -8.4451 -8.4450 -8.4435 -8.4410 -8.4388 -8.4368 4.0196 4.0617 5.8385 6.0133 6.1319 6.4523 6.7515 6.9839 7.2311 7.2727 7.5729 7.6974 8.0671 8.2441 9.7992 9.9690 11.0543 11.1064 13.2998 13.4558 14.1754 14.1911 14.2243 14.2641 14.7220 14.7387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2744 PWs) bands (ev): -37.6152 -37.6150 -16.5985 -16.5962 -16.0961 -16.0947 -16.0904 -16.0901 -9.4743 -9.4733 -9.4717 -9.4705 -8.4444 -8.4438 -8.4435 -8.4410 -8.4398 -8.4367 3.8725 3.9047 5.8982 5.9127 6.0421 6.2479 6.9388 6.9537 7.0583 7.1986 7.5838 7.6948 8.4356 8.6078 9.7000 9.8009 11.2913 11.3673 13.8675 13.9594 14.0313 14.1051 14.1633 14.3099 14.6612 14.6846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2750 PWs) bands (ev): -37.6154 -37.6153 -16.5972 -16.5959 -16.0947 -16.0942 -16.0887 -16.0886 -9.4738 -9.4735 -9.4726 -9.4708 -8.4452 -8.4446 -8.4430 -8.4424 -8.4399 -8.4373 3.4606 3.4693 5.7933 5.8978 5.9398 6.0176 6.8890 6.9399 7.2299 7.2568 7.4764 7.6589 8.8589 8.8670 10.7065 10.7616 11.6488 11.7238 13.8236 13.9037 13.9419 13.9426 14.3687 14.4013 15.1539 15.1548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2749 PWs) bands (ev): -37.6152 -37.6152 -16.5972 -16.5972 -16.0965 -16.0965 -16.0884 -16.0883 -9.4722 -9.4722 -9.4721 -9.4713 -8.4443 -8.4443 -8.4422 -8.4422 -8.4375 -8.4363 3.6970 3.6970 5.8174 5.8828 6.1686 6.1686 6.8980 6.8980 7.0896 7.0896 7.5036 7.6197 7.9777 7.9777 11.3243 11.3243 11.5939 11.6426 13.9759 13.9759 14.0719 14.0721 14.0721 14.1312 14.5651 14.5651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2746 PWs) bands (ev): -37.6153 -37.6152 -16.5975 -16.5963 -16.0958 -16.0950 -16.0890 -16.0887 -9.4736 -9.4732 -9.4723 -9.4707 -8.4452 -8.4448 -8.4422 -8.4420 -8.4386 -8.4373 3.6470 3.6589 5.7856 5.8904 6.0327 6.0912 6.8665 6.9296 7.2280 7.2564 7.5194 7.6479 8.3786 8.4360 10.9120 11.0074 11.3663 11.3891 13.5573 13.6548 14.0509 14.0703 14.3546 14.3965 14.9404 14.9764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2741 PWs) bands (ev): -37.6152 -37.6151 -16.5975 -16.5963 -16.0956 -16.0943 -16.0899 -16.0892 -9.4752 -9.4745 -9.4724 -9.4708 -8.4471 -8.4470 -8.4426 -8.4413 -8.4384 -8.4380 3.7859 3.8022 5.7411 5.8205 6.0639 6.1410 6.8202 6.9252 7.3812 7.3901 7.5921 7.6371 8.7169 8.7249 10.5059 10.6871 11.0774 11.0983 12.9697 13.0653 13.9131 13.9241 14.4655 14.5227 14.7650 14.8010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2750 PWs) bands (ev): -37.6150 -37.6150 -16.5972 -16.5972 -16.0958 -16.0958 -16.0896 -16.0896 -9.4755 -9.4755 -9.4720 -9.4720 -8.4482 -8.4482 -8.4429 -8.4429 -8.4371 -8.4371 4.0100 4.0100 5.8029 5.8029 6.2709 6.2709 6.7996 6.7996 7.5015 7.5015 7.6404 7.6404 8.2464 8.2464 10.7994 10.7994 10.9685 10.9685 12.5916 12.5916 13.7341 13.7341 14.4702 14.4702 14.5014 14.5014 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 0.0723 0.0723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2762 PWs) bands (ev): -37.6150 -37.6149 -16.5982 -16.5967 -16.0966 -16.0949 -16.0909 -16.0899 -9.4753 -9.4745 -9.4731 -9.4713 -8.4473 -8.4471 -8.4440 -8.4422 -8.4377 -8.4363 4.0922 4.1264 5.8105 5.9682 6.2530 6.5932 6.6837 6.8300 7.4212 7.5017 7.6215 7.7134 7.9809 8.0196 10.1563 10.3514 10.8662 10.9141 12.7875 12.8970 13.9418 13.9446 14.3558 14.3738 14.3788 14.4121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2748 PWs) bands (ev): -37.6151 -37.6149 -16.5986 -16.5964 -16.0966 -16.0945 -16.0912 -16.0902 -9.4741 -9.4740 -9.4719 -9.4708 -8.4451 -8.4450 -8.4435 -8.4410 -8.4388 -8.4368 4.0196 4.0617 5.8385 6.0133 6.1319 6.4523 6.7515 6.9839 7.2311 7.2727 7.5729 7.6974 8.0671 8.2441 9.7992 9.9690 11.0543 11.1064 13.2998 13.4558 14.1754 14.1911 14.2243 14.2641 14.7220 14.7387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2739 PWs) bands (ev): -37.6152 -37.6151 -16.5982 -16.5966 -16.0969 -16.0960 -16.0893 -16.0892 -9.4731 -9.4728 -9.4712 -9.4710 -8.4443 -8.4437 -8.4426 -8.4417 -8.4376 -8.4367 3.8587 3.8794 5.8655 5.8662 6.2316 6.3061 6.8036 6.9102 7.0536 7.1232 7.6224 7.6458 7.8115 8.0101 10.6744 10.7386 11.3494 11.3921 13.8399 13.9050 14.1061 14.1241 14.1621 14.2087 14.9831 14.9960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2750 PWs) bands (ev): -37.6156 -37.6155 -16.5957 -16.5951 -16.0923 -16.0918 -16.0880 -16.0878 -9.4749 -9.4748 -9.4729 -9.4717 -8.4468 -8.4466 -8.4430 -8.4424 -8.4417 -8.4394 3.0639 3.0659 5.7386 5.7865 5.9430 5.9727 6.8932 6.8942 7.3429 7.3745 7.4040 7.5969 9.8388 9.9030 11.3272 11.4404 11.6700 11.7088 13.3605 13.4123 13.9132 13.9498 14.3553 14.4123 15.3776 15.3860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2744 PWs) bands (ev): -37.6157 -37.6156 -16.5952 -16.5946 -16.0910 -16.0908 -16.0876 -16.0874 -9.4749 -9.4743 -9.4738 -9.4721 -8.4466 -8.4462 -8.4438 -8.4435 -8.4424 -8.4398 2.8795 2.8809 5.7649 5.8527 5.8623 5.9544 6.8831 6.9230 7.3212 7.3690 7.3717 7.5909 10.2230 10.3482 11.1669 11.2941 12.1021 12.1606 13.5963 13.7055 13.8658 13.9513 14.3017 14.3488 15.2046 15.2221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2741 PWs) bands (ev): -37.6153 -37.6152 -16.5972 -16.5958 -16.0946 -16.0936 -16.0893 -16.0888 -9.4747 -9.4741 -9.4725 -9.4706 -8.4462 -8.4460 -8.4427 -8.4411 -8.4401 -8.4380 3.5196 3.5307 5.7540 5.8144 5.9890 6.0412 6.8692 6.9183 7.2791 7.3659 7.4965 7.6509 9.1345 9.1755 10.4201 10.5473 11.3846 11.4965 13.4363 13.5303 13.9648 13.9741 14.5578 14.6592 14.8757 14.9120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2738 PWs) bands (ev): -37.6152 -37.6150 -16.5984 -16.5963 -16.0963 -16.0948 -16.0904 -16.0901 -9.4743 -9.4733 -9.4719 -9.4705 -8.4451 -8.4446 -8.4429 -8.4408 -8.4385 -8.4374 3.9230 3.9575 5.8580 5.9307 6.0931 6.2983 6.8364 6.9835 7.0625 7.3388 7.6051 7.6692 8.1875 8.3739 9.9947 10.1344 11.0496 11.1568 13.6771 13.7903 13.9728 14.0432 14.2140 14.2899 14.7581 14.7995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2746 PWs) bands (ev): -37.6153 -37.6152 -16.5975 -16.5963 -16.0958 -16.0950 -16.0890 -16.0887 -9.4736 -9.4732 -9.4723 -9.4707 -8.4452 -8.4448 -8.4422 -8.4420 -8.4386 -8.4373 3.6470 3.6589 5.7856 5.8904 6.0327 6.0912 6.8665 6.9296 7.2280 7.2564 7.5194 7.6479 8.3786 8.4360 10.9120 11.0074 11.3663 11.3891 13.5573 13.6548 14.0509 14.0703 14.3546 14.3965 14.9404 14.9764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2750 PWs) bands (ev): -37.6154 -37.6153 -16.5972 -16.5959 -16.0947 -16.0942 -16.0887 -16.0886 -9.4738 -9.4735 -9.4726 -9.4708 -8.4452 -8.4446 -8.4430 -8.4424 -8.4399 -8.4373 3.4606 3.4693 5.7933 5.8978 5.9398 6.0176 6.8890 6.9399 7.2299 7.2568 7.4764 7.6589 8.8589 8.8670 10.7065 10.7616 11.6488 11.7238 13.8236 13.9037 13.9419 13.9426 14.3687 14.4013 15.1539 15.1548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2741 PWs) bands (ev): -37.6153 -37.6152 -16.5972 -16.5958 -16.0946 -16.0936 -16.0893 -16.0888 -9.4747 -9.4741 -9.4725 -9.4706 -8.4462 -8.4460 -8.4427 -8.4411 -8.4401 -8.4380 3.5196 3.5307 5.7540 5.8144 5.9890 6.0412 6.8692 6.9183 7.2791 7.3659 7.4965 7.6509 9.1345 9.1755 10.4201 10.5473 11.3846 11.4965 13.4363 13.5303 13.9648 13.9741 14.5578 14.6592 14.8757 14.9120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2741 PWs) bands (ev): -37.6152 -37.6151 -16.5975 -16.5963 -16.0956 -16.0943 -16.0899 -16.0892 -9.4752 -9.4745 -9.4724 -9.4708 -8.4471 -8.4470 -8.4426 -8.4413 -8.4384 -8.4380 3.7859 3.8022 5.7411 5.8205 6.0639 6.1410 6.8202 6.9252 7.3812 7.3901 7.5921 7.6371 8.7169 8.7249 10.5059 10.6871 11.0774 11.0983 12.9697 13.0653 13.9131 13.9241 14.4655 14.5227 14.7648 14.8011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2748 PWs) bands (ev): -37.6151 -37.6149 -16.5984 -16.5964 -16.0964 -16.0943 -16.0912 -16.0902 -9.4752 -9.4738 -9.4730 -9.4708 -8.4467 -8.4463 -8.4436 -8.4411 -8.4383 -8.4370 4.0323 4.0727 5.8242 5.9882 6.1029 6.4152 6.7657 6.9526 7.2548 7.4659 7.6412 7.6923 8.1922 8.3290 9.9841 10.2311 10.7114 10.7838 13.1623 13.2644 13.9510 13.9649 14.2175 14.2991 14.4619 14.4914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2748 PWs) bands (ev): -37.6151 -37.6149 -16.5989 -16.5963 -16.0964 -16.0937 -16.0921 -16.0912 -9.4749 -9.4736 -9.4722 -9.4708 -8.4457 -8.4454 -8.4431 -8.4401 -8.4393 -8.4371 4.0794 4.1351 5.8956 6.0257 6.1298 6.5976 6.7889 6.9559 7.1238 7.4185 7.5680 7.6814 8.1815 8.3347 9.4799 9.7453 10.7004 10.7899 13.5146 13.6447 14.0154 14.0599 14.1677 14.1847 14.4350 14.4636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2738 PWs) bands (ev): -37.6152 -37.6150 -16.5984 -16.5963 -16.0963 -16.0948 -16.0904 -16.0901 -9.4743 -9.4733 -9.4719 -9.4705 -8.4451 -8.4446 -8.4429 -8.4408 -8.4385 -8.4374 3.9230 3.9575 5.8580 5.9307 6.0931 6.2983 6.8364 6.9835 7.0625 7.3388 7.6051 7.6692 8.1875 8.3739 9.9947 10.1344 11.0496 11.1568 13.6771 13.7903 13.9728 14.0432 14.2140 14.2899 14.7581 14.7995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2739 PWs) bands (ev): -37.6152 -37.6151 -16.5982 -16.5966 -16.0969 -16.0960 -16.0893 -16.0892 -9.4731 -9.4728 -9.4712 -9.4710 -8.4443 -8.4437 -8.4426 -8.4417 -8.4376 -8.4367 3.8587 3.8794 5.8655 5.8662 6.2316 6.3061 6.8036 6.9102 7.0536 7.1232 7.6224 7.6458 7.8115 8.0101 10.6744 10.7386 11.3494 11.3921 13.8399 13.9050 14.1061 14.1241 14.1621 14.2087 14.9831 14.9960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2738 PWs) bands (ev): -37.6152 -37.6150 -16.5984 -16.5963 -16.0963 -16.0948 -16.0904 -16.0901 -9.4743 -9.4733 -9.4719 -9.4705 -8.4451 -8.4446 -8.4429 -8.4408 -8.4385 -8.4374 3.9230 3.9575 5.8580 5.9307 6.0931 6.2983 6.8364 6.9835 7.0625 7.3388 7.6051 7.6692 8.1875 8.3739 9.9947 10.1344 11.0496 11.1568 13.6771 13.7903 13.9728 14.0432 14.2140 14.2899 14.7581 14.7995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2748 PWs) bands (ev): -37.6151 -37.6149 -16.5984 -16.5964 -16.0964 -16.0943 -16.0912 -16.0902 -9.4752 -9.4738 -9.4730 -9.4708 -8.4467 -8.4463 -8.4436 -8.4411 -8.4383 -8.4370 4.0323 4.0727 5.8242 5.9882 6.1029 6.4152 6.7657 6.9526 7.2548 7.4659 7.6412 7.6923 8.1922 8.3290 9.9841 10.2311 10.7114 10.7838 13.1623 13.2644 13.9510 13.9649 14.2175 14.2991 14.4619 14.4914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2762 PWs) bands (ev): -37.6150 -37.6149 -16.5982 -16.5967 -16.0966 -16.0949 -16.0909 -16.0899 -9.4753 -9.4745 -9.4731 -9.4713 -8.4473 -8.4471 -8.4440 -8.4422 -8.4377 -8.4363 4.0922 4.1264 5.8105 5.9682 6.2530 6.5932 6.6837 6.8300 7.4212 7.5017 7.6215 7.7134 7.9809 8.0196 10.1563 10.3514 10.8662 10.9141 12.7875 12.8970 13.9418 13.9446 14.3558 14.3738 14.3788 14.4121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2748 PWs) bands (ev): -37.6151 -37.6149 -16.5986 -16.5964 -16.0966 -16.0945 -16.0912 -16.0902 -9.4741 -9.4740 -9.4719 -9.4708 -8.4451 -8.4450 -8.4435 -8.4410 -8.4388 -8.4368 4.0196 4.0617 5.8385 6.0133 6.1319 6.4523 6.7515 6.9839 7.2311 7.2727 7.5729 7.6974 8.0671 8.2441 9.7992 9.9690 11.0543 11.1064 13.2998 13.4558 14.1754 14.1911 14.2243 14.2641 14.7220 14.7387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2738 PWs) bands (ev): -37.6152 -37.6150 -16.5984 -16.5963 -16.0963 -16.0948 -16.0904 -16.0901 -9.4743 -9.4733 -9.4719 -9.4705 -8.4451 -8.4446 -8.4429 -8.4408 -8.4385 -8.4374 3.9230 3.9575 5.8580 5.9307 6.0931 6.2983 6.8364 6.9835 7.0625 7.3388 7.6051 7.6692 8.1875 8.3739 9.9947 10.1345 11.0496 11.1568 13.6771 13.7903 13.9728 14.0432 14.2140 14.2899 14.7581 14.7995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2744 PWs) bands (ev): -37.6152 -37.6150 -16.5985 -16.5962 -16.0961 -16.0947 -16.0904 -16.0901 -9.4743 -9.4733 -9.4717 -9.4705 -8.4444 -8.4438 -8.4435 -8.4410 -8.4398 -8.4367 3.8725 3.9047 5.8982 5.9127 6.0421 6.2479 6.9388 6.9537 7.0583 7.1986 7.5838 7.6948 8.4356 8.6078 9.7000 9.8009 11.2913 11.3673 13.8675 13.9594 14.0313 14.1051 14.1633 14.3099 14.6612 14.6846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2748 PWs) bands (ev): -37.6151 -37.6149 -16.5989 -16.5963 -16.0964 -16.0937 -16.0921 -16.0912 -9.4749 -9.4736 -9.4722 -9.4708 -8.4457 -8.4454 -8.4431 -8.4401 -8.4393 -8.4371 4.0794 4.1351 5.8956 6.0257 6.1298 6.5976 6.7889 6.9559 7.1238 7.4185 7.5680 7.6814 8.1815 8.3347 9.4799 9.7453 10.7004 10.7899 13.5146 13.6447 14.0154 14.0599 14.1677 14.1847 14.4350 14.4636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.5568 ev ! total energy = -346.07329376 Ry Harris-Foulkes estimate = -346.07329376 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -88.87224464 Ry hartree contribution = 69.84059941 Ry xc contribution = -97.47330039 Ry ewald contribution = -229.56833297 Ry smearing contrib. (-TS) = -0.00001518 Ry convergence has been achieved in 10 iterations Writing output data file ScSnAu.save init_run : 4.91s CPU 2.62s WALL ( 1 calls) electrons : 158.30s CPU 82.47s WALL ( 1 calls) Called by init_run: wfcinit : 3.81s CPU 1.99s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 131.15s CPU 68.26s WALL ( 11 calls) sum_band : 23.71s CPU 12.39s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.09s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.17s CPU 0.09s WALL ( 11 calls) newd : 2.93s CPU 1.54s WALL ( 11 calls) mix_rho : 0.17s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.14s WALL ( 1012 calls) cegterg : 128.59s CPU 66.95s WALL ( 484 calls) Called by sum_band: sum_band:bec : 4.88s CPU 2.55s WALL ( 484 calls) addusdens : 1.66s CPU 0.94s WALL ( 11 calls) Called by *egterg: h_psi : 79.02s CPU 41.66s WALL ( 2743 calls) s_psi : 3.38s CPU 1.75s WALL ( 2743 calls) g_psi : 0.08s CPU 0.04s WALL ( 2215 calls) cdiaghg : 41.78s CPU 21.30s WALL ( 2655 calls) cegterg:over : 2.80s CPU 1.43s WALL ( 2215 calls) cegterg:upda : 2.32s CPU 1.17s WALL ( 2215 calls) cegterg:last : 0.83s CPU 0.40s WALL ( 514 calls) cdiaghg:chol : 2.20s CPU 1.13s WALL ( 2655 calls) cdiaghg:inve : 1.16s CPU 0.59s WALL ( 2655 calls) cdiaghg:para : 2.18s CPU 1.12s WALL ( 5310 calls) Called by h_psi: h_psi:vloc : 71.50s CPU 37.76s WALL ( 2743 calls) h_psi:vnl : 7.43s CPU 3.84s WALL ( 2743 calls) add_vuspsi : 4.80s CPU 2.39s WALL ( 2743 calls) General routines calbec : 3.68s CPU 1.90s WALL ( 3227 calls) fft : 0.56s CPU 0.30s WALL ( 335 calls) ffts : 0.10s CPU 0.04s WALL ( 88 calls) fftw : 82.00s CPU 43.26s WALL ( 298784 calls) interpolate : 0.15s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 37.85s CPU 19.76s WALL ( 299207 calls) PWSCF : 2m47.61s CPU 1m30.68s WALL This run was terminated on: 2: 5:24 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=