Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:23 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 75 57 16 2575 1683 255 Max 76 58 17 2578 1697 258 Sum 2713 2053 583 92769 60831 9257 bravais-lattice index = 14 lattice parameter (alat) = 8.4731 a.u. unit-cell volume = 430.1399 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 4 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 545.0000 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)= 8.473086 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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: /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. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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. # 4 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Li 3.00 6.94100 Li( 1.00) Sb 5.00 121.76000 Sb( 1.00) Mg 10.00 24.30500 Mg( 1.00) Pd 18.00 106.42000 Pd( 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: 92769 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 60831 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 438, 44) NL pseudopotentials 0.32 Mb ( 219, 96) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2576) G-vector shells 0.00 Mb ( 580) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.18 Mb ( 438, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 35.99350, renormalised to 36.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.52E-04, avg # of iterations = 1.1 total cpu time spent up to now is 24.1 secs total energy = -420.94400380 Ry Harris-Foulkes estimate = -421.22245165 Ry estimated scf accuracy < 0.33745465 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-04, avg # of iterations = 3.2 total cpu time spent up to now is 34.6 secs total energy = -420.72899656 Ry Harris-Foulkes estimate = -421.47012576 Ry estimated scf accuracy < 2.32034941 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-04, avg # of iterations = 2.7 total cpu time spent up to now is 44.4 secs total energy = -421.12889020 Ry Harris-Foulkes estimate = -421.13846594 Ry estimated scf accuracy < 0.02806851 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-05, avg # of iterations = 2.2 total cpu time spent up to now is 52.9 secs total energy = -421.13292582 Ry Harris-Foulkes estimate = -421.13303791 Ry estimated scf accuracy < 0.00031470 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-07, avg # of iterations = 4.2 total cpu time spent up to now is 63.4 secs total energy = -421.13302417 Ry Harris-Foulkes estimate = -421.13302582 Ry estimated scf accuracy < 0.00000524 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 2.1 total cpu time spent up to now is 72.3 secs total energy = -421.13302492 Ry Harris-Foulkes estimate = -421.13302504 Ry estimated scf accuracy < 0.00000030 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 82.2 secs total energy = -421.13302500 Ry Harris-Foulkes estimate = -421.13302503 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 90.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7631 PWs) bands (ev): -73.4555 -73.4555 -64.8149 -64.8149 -42.2918 -42.2918 -37.8287 -37.8287 -37.8287 -37.8287 -35.5154 -35.5154 -31.7711 -31.7711 -31.4832 -31.4832 -31.4832 -31.4832 -0.0377 -0.0377 6.6655 6.6655 6.6711 6.6711 6.6711 6.6711 8.0071 8.0071 8.0071 8.0071 11.3662 11.3662 12.2814 12.2814 12.6593 12.6593 12.6593 12.6593 13.2314 13.2314 13.4466 13.4466 13.4466 13.4466 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 0.0000 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 0.1750 ( 7616 PWs) bands (ev): -73.4555 -73.4555 -64.8149 -64.8149 -42.2919 -42.2919 -37.8289 -37.8289 -37.8287 -37.8287 -35.5153 -35.5153 -31.7711 -31.7711 -31.4832 -31.4832 -31.4831 -31.4831 0.1266 0.1266 6.3745 6.3745 6.6914 6.7307 6.7307 6.7333 7.9361 7.9361 7.9444 8.0156 10.5764 10.5764 11.9007 11.9007 12.1077 12.1347 12.1347 12.1665 13.7879 13.7879 13.9676 13.9825 14.4955 14.4955 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 0.6329 0.1922 0.1922 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 7600 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2921 -42.2921 -37.8295 -37.8295 -37.8289 -37.8289 -35.5152 -35.5152 -31.7711 -31.7711 -31.4833 -31.4833 -31.4831 -31.4831 0.5579 0.5579 5.7067 5.7067 6.7396 6.7983 6.8426 6.8426 7.8560 7.8560 7.9532 8.0557 9.1087 9.1087 11.2415 11.2415 11.4307 11.5038 12.4369 12.4369 13.9675 13.9675 14.0223 14.0224 15.2540 15.2540 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 ( 7585 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2923 -42.2923 -37.8300 -37.8300 -37.8290 -37.8290 -35.5151 -35.5151 -31.7710 -31.7710 -31.4835 -31.4835 -31.4831 -31.4831 1.0046 1.0046 5.0898 5.0898 6.7565 6.7820 6.8780 6.8780 7.8552 7.8552 8.1122 8.1624 8.3327 8.3327 10.7301 10.7301 10.9550 10.9918 12.6441 12.6441 13.7671 13.7720 13.8092 13.8092 15.5128 15.5128 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 ( 7616 PWs) bands (ev): -73.4555 -73.4555 -64.8149 -64.8149 -42.2919 -42.2919 -37.8289 -37.8289 -37.8287 -37.8287 -35.5153 -35.5153 -31.7711 -31.7711 -31.4832 -31.4832 -31.4831 -31.4831 0.1266 0.1266 6.3745 6.3745 6.6914 6.7307 6.7307 6.7333 7.9361 7.9361 7.9444 8.0156 10.5764 10.5764 11.9007 11.9007 12.1077 12.1347 12.1347 12.1665 13.7879 13.7879 13.9676 13.9825 14.4955 14.4955 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 0.6329 0.1923 0.1923 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 7619 PWs) bands (ev): -73.4555 -73.4555 -64.8149 -64.8149 -42.2919 -42.2919 -37.8289 -37.8289 -37.8288 -37.8288 -35.5153 -35.5153 -31.7711 -31.7711 -31.4832 -31.4832 -31.4832 -31.4832 0.1815 0.1815 6.3454 6.3454 6.7051 6.7051 6.7440 6.7440 7.8234 7.8234 8.0460 8.0460 10.9184 10.9184 11.1662 11.1662 11.2433 11.2433 13.0363 13.0363 13.2567 13.2567 14.5304 14.5304 14.6976 14.6976 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 ( 7600 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2921 -42.2921 -37.8295 -37.8293 -37.8290 -37.8290 -35.5152 -35.5152 -31.7711 -31.7710 -31.4833 -31.4833 -31.4831 -31.4831 0.5249 0.5268 5.8862 5.8955 6.7458 6.7960 6.8226 6.8472 7.6931 7.7189 8.0488 8.0891 9.5195 9.5322 10.5266 10.5290 10.8775 10.9583 12.9092 12.9250 13.7594 13.8085 14.7060 14.7864 15.0174 15.0337 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 ( 7584 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2924 -42.2922 -37.8301 -37.8297 -37.8291 -37.8291 -35.5151 -35.5151 -31.7711 -31.7709 -31.4835 -31.4834 -31.4831 -31.4831 0.9826 0.9887 5.3354 5.3572 6.7167 6.7473 6.8777 6.9040 7.7658 7.8121 8.0852 8.1148 8.4059 8.4292 10.1672 10.1729 10.3138 10.3750 12.9340 12.9389 14.1425 14.2067 14.7018 14.7034 15.7621 15.8642 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 ( 7595 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2925 -42.2922 -37.8303 -37.8298 -37.8292 -37.8292 -35.5151 -35.5151 -31.7712 -31.7709 -31.4836 -31.4834 -31.4831 -31.4831 1.1561 1.1650 5.1343 5.1673 6.6455 6.6585 6.8911 6.9350 7.7620 7.8111 8.1021 8.1146 8.2098 8.2889 9.7953 9.8338 10.4290 10.4733 13.0168 13.0191 14.1198 14.1797 14.4281 14.4345 16.5706 16.6675 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 ( 7591 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2923 -42.2921 -37.8299 -37.8296 -37.8291 -37.8291 -35.5151 -35.5151 -31.7711 -31.7709 -31.4835 -31.4833 -31.4831 -31.4831 0.8327 0.8382 5.5028 5.5349 6.6345 6.6825 6.8867 6.9543 7.7342 7.7920 8.0877 8.1183 8.7011 8.7483 9.8196 9.8221 11.1650 11.2296 13.0444 13.0621 14.0640 14.1373 14.4016 14.4144 16.0060 16.1237 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 ( 7605 PWs) bands (ev): -73.4555 -73.4555 -64.8149 -64.8149 -42.2921 -42.2920 -37.8293 -37.8291 -37.8289 -37.8289 -35.5153 -35.5153 -31.7711 -31.7710 -31.4833 -31.4833 -31.4831 -31.4831 0.3811 0.3828 6.0308 6.0519 6.6732 6.7260 6.8018 6.8521 7.7729 7.8293 7.9934 8.0606 9.9480 9.9799 10.3328 10.3629 11.9991 12.0661 12.6971 12.7275 14.1358 14.1560 14.2038 14.2861 14.9813 15.1976 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 0.9998 0.9735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 7600 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2921 -42.2921 -37.8295 -37.8295 -37.8289 -37.8289 -35.5152 -35.5152 -31.7711 -31.7711 -31.4833 -31.4833 -31.4831 -31.4831 0.5579 0.5579 5.7067 5.7067 6.7396 6.7983 6.8426 6.8426 7.8560 7.8560 7.9532 8.0557 9.1087 9.1087 11.2415 11.2415 11.4307 11.5038 12.4369 12.4369 13.9675 13.9675 14.0223 14.0224 15.2540 15.2540 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 ( 7600 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2921 -42.2921 -37.8295 -37.8293 -37.8290 -37.8290 -35.5152 -35.5152 -31.7711 -31.7710 -31.4833 -31.4833 -31.4831 -31.4831 0.5249 0.5268 5.8862 5.8955 6.7458 6.7960 6.8226 6.8472 7.6931 7.7189 8.0488 8.0891 9.5195 9.5322 10.5266 10.5290 10.8775 10.9583 12.9092 12.9250 13.7594 13.8085 14.7060 14.7864 15.0174 15.0337 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 ( 7603 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2922 -42.2922 -37.8295 -37.8295 -37.8292 -37.8292 -35.5152 -35.5152 -31.7710 -31.7710 -31.4833 -31.4833 -31.4832 -31.4832 0.7566 0.7566 5.7550 5.7550 6.8889 6.8889 6.9612 6.9612 7.4569 7.4569 8.1344 8.1344 9.6662 9.6662 9.7225 9.7225 9.8455 9.8455 12.2511 12.2511 13.4214 13.4214 16.0508 16.0508 16.3199 16.3199 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 ( 7585 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2925 -42.2923 -37.8300 -37.8297 -37.8294 -37.8294 -35.5151 -35.5151 -31.7711 -31.7709 -31.4835 -31.4833 -31.4832 -31.4831 1.1263 1.1330 5.5047 5.5231 6.7852 6.8234 7.0562 7.0812 7.4798 7.5322 8.1178 8.1283 8.4913 8.5017 9.2915 9.2941 9.4699 9.5213 12.3881 12.4258 13.9237 13.9538 16.2265 16.2565 16.4672 16.4720 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 ( 7590 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2926 -42.2923 -37.8304 -37.8298 -37.8294 -37.8294 -35.5151 -35.5151 -31.7712 -31.7708 -31.4836 -31.4834 -31.4831 -31.4831 1.3493 1.3640 5.4866 5.5605 6.3434 6.3720 7.0647 7.1308 7.4735 7.5434 7.9461 8.0187 8.2303 8.2619 9.0107 9.0898 9.5341 9.6000 12.7059 12.7294 15.1778 15.2663 15.9201 15.9361 16.1537 16.1641 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 ( 7588 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2925 -42.2922 -37.8304 -37.8296 -37.8294 -37.8293 -35.5151 -35.5151 -31.7712 -31.7708 -31.4836 -31.4833 -31.4831 -31.4831 1.1952 1.2084 5.4951 5.5882 6.2801 6.3577 6.9954 7.0976 7.6656 7.6871 7.9550 7.9574 8.4740 8.6962 8.7757 8.8495 10.2926 10.3600 12.9738 12.9837 14.9935 15.1509 15.5732 15.5872 16.4362 16.4404 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 ( 7591 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2923 -42.2921 -37.8299 -37.8296 -37.8291 -37.8291 -35.5151 -35.5151 -31.7711 -31.7709 -31.4835 -31.4833 -31.4831 -31.4831 0.8327 0.8382 5.5028 5.5349 6.6345 6.6825 6.8867 6.9543 7.7342 7.7920 8.0877 8.1183 8.7011 8.7483 9.8196 9.8221 11.1650 11.2296 13.0444 13.0621 14.0640 14.1373 14.4016 14.4144 16.0060 16.1237 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 ( 7585 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2923 -42.2923 -37.8300 -37.8300 -37.8290 -37.8290 -35.5151 -35.5151 -31.7710 -31.7710 -31.4835 -31.4835 -31.4831 -31.4831 1.0046 1.0046 5.0898 5.0898 6.7565 6.7820 6.8780 6.8780 7.8552 7.8552 8.1122 8.1624 8.3327 8.3327 10.7301 10.7301 10.9550 10.9918 12.6441 12.6441 13.7671 13.7720 13.8092 13.8092 15.5128 15.5128 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 ( 7584 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2924 -42.2922 -37.8301 -37.8297 -37.8291 -37.8291 -35.5151 -35.5151 -31.7711 -31.7709 -31.4835 -31.4834 -31.4831 -31.4831 0.9826 0.9887 5.3354 5.3573 6.7167 6.7473 6.8777 6.9040 7.7658 7.8121 8.0852 8.1148 8.4059 8.4292 10.1672 10.1729 10.3138 10.3750 12.9340 12.9389 14.1425 14.2067 14.7018 14.7034 15.7621 15.8642 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 ( 7585 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2925 -42.2923 -37.8300 -37.8297 -37.8294 -37.8294 -35.5151 -35.5151 -31.7711 -31.7709 -31.4835 -31.4833 -31.4832 -31.4831 1.1263 1.1330 5.5047 5.5231 6.7852 6.8234 7.0562 7.0812 7.4798 7.5322 8.1178 8.1283 8.4913 8.5017 9.2915 9.2941 9.4699 9.5213 12.3881 12.4258 13.9237 13.9538 16.2265 16.2565 16.4672 16.4720 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 ( 7620 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2924 -42.2924 -37.8300 -37.8300 -37.8295 -37.8295 -35.5151 -35.5151 -31.7710 -31.7710 -31.4834 -31.4834 -31.4832 -31.4832 1.3492 1.3492 5.3887 5.3887 7.0146 7.0146 7.2239 7.2239 7.4448 7.4448 8.2036 8.2036 8.5066 8.5066 8.6712 8.6712 8.7308 8.7308 11.9362 11.9362 13.5331 13.5331 17.9464 17.9464 18.2737 18.2737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 7604 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2926 -42.2924 -37.8303 -37.8299 -37.8296 -37.8295 -35.5151 -35.5151 -31.7712 -31.7709 -31.4836 -31.4833 -31.4832 -31.4832 1.4498 1.4606 5.4489 5.4775 6.7086 6.7374 7.2323 7.2885 7.3104 7.4732 7.9804 8.0002 8.2082 8.2479 8.7122 8.7695 8.8609 8.9051 12.2418 12.2714 13.9319 13.9549 17.4951 17.5400 17.9115 17.9719 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 7590 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2926 -42.2923 -37.8304 -37.8298 -37.8294 -37.8294 -35.5151 -35.5151 -31.7712 -31.7708 -31.4836 -31.4834 -31.4831 -31.4831 1.3493 1.3640 5.4866 5.5605 6.3434 6.3720 7.0647 7.1308 7.4735 7.5434 7.9461 8.0187 8.2303 8.2619 9.0107 9.0898 9.5341 9.6000 12.7059 12.7294 15.1778 15.2663 15.9201 15.9361 16.1537 16.1641 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 ( 7595 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2925 -42.2922 -37.8303 -37.8298 -37.8292 -37.8292 -35.5151 -35.5151 -31.7712 -31.7709 -31.4836 -31.4834 -31.4831 -31.4831 1.1561 1.1650 5.1343 5.1673 6.6455 6.6585 6.8911 6.9350 7.7620 7.8111 8.1021 8.1146 8.2098 8.2889 9.7953 9.8338 10.4290 10.4733 13.0168 13.0191 14.1198 14.1797 14.4281 14.4345 16.5706 16.6675 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 ( 7600 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2921 -42.2921 -37.8295 -37.8293 -37.8290 -37.8290 -35.5152 -35.5152 -31.7711 -31.7710 -31.4833 -31.4833 -31.4831 -31.4831 0.5249 0.5268 5.8862 5.8955 6.7458 6.7960 6.8226 6.8472 7.6931 7.7189 8.0488 8.0891 9.5195 9.5322 10.5266 10.5290 10.8775 10.9583 12.9092 12.9250 13.7594 13.8085 14.7060 14.7864 15.0174 15.0337 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 ( 7605 PWs) bands (ev): -73.4555 -73.4555 -64.8149 -64.8149 -42.2921 -42.2920 -37.8293 -37.8291 -37.8289 -37.8289 -35.5153 -35.5153 -31.7711 -31.7710 -31.4833 -31.4833 -31.4831 -31.4831 0.3811 0.3828 6.0308 6.0519 6.6732 6.7260 6.8018 6.8521 7.7729 7.8293 7.9934 8.0606 9.9480 9.9799 10.3328 10.3629 11.9991 12.0661 12.6971 12.7275 14.1358 14.1560 14.2038 14.2861 14.9813 15.1976 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 0.9998 0.9735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 7590 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2924 -42.2922 -37.8299 -37.8295 -37.8293 -37.8291 -35.5151 -35.5151 -31.7712 -31.7709 -31.4835 -31.4833 -31.4831 -31.4831 0.8898 0.8959 5.6089 5.6411 6.6516 6.6843 6.9436 7.0131 7.5956 7.6675 8.1108 8.1229 8.8741 8.9409 9.2964 9.3290 10.4711 10.5304 13.1437 13.1861 14.1555 14.2046 14.4818 14.5915 16.0252 16.1836 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 ( 7610 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2926 -42.2922 -37.8303 -37.8297 -37.8294 -37.8293 -35.5151 -35.5151 -31.7712 -31.7708 -31.4836 -31.4833 -31.4831 -31.4831 1.2436 1.2566 5.4260 5.4857 6.4586 6.4829 6.9768 7.0483 7.5925 7.6604 7.9535 8.0711 8.2584 8.3755 9.0268 9.0960 9.9308 9.9779 13.5346 13.5513 13.9715 14.0208 15.5404 15.6299 16.3490 16.4561 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 ( 7584 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2924 -42.2922 -37.8301 -37.8297 -37.8291 -37.8291 -35.5151 -35.5151 -31.7711 -31.7709 -31.4835 -31.4834 -31.4831 -31.4831 0.9826 0.9887 5.3354 5.3573 6.7167 6.7473 6.8777 6.9040 7.7658 7.8121 8.0852 8.1148 8.4059 8.4292 10.1672 10.1729 10.3138 10.3750 12.9340 12.9389 14.1425 14.2067 14.7018 14.7034 15.7621 15.8642 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 ( 7591 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2923 -42.2921 -37.8299 -37.8296 -37.8291 -37.8291 -35.5151 -35.5151 -31.7711 -31.7709 -31.4835 -31.4833 -31.4831 -31.4831 0.8327 0.8382 5.5028 5.5349 6.6345 6.6825 6.8867 6.9543 7.7342 7.7920 8.0877 8.1183 8.7011 8.7483 9.8196 9.8221 11.1650 11.2296 13.0444 13.0621 14.0640 14.1373 14.4016 14.4144 16.0060 16.1237 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 ( 7590 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2924 -42.2922 -37.8299 -37.8295 -37.8293 -37.8291 -35.5151 -35.5151 -31.7712 -31.7709 -31.4835 -31.4833 -31.4831 -31.4831 0.8898 0.8959 5.6089 5.6411 6.6516 6.6843 6.9436 7.0131 7.5956 7.6675 8.1108 8.1229 8.8741 8.9409 9.2964 9.3290 10.4711 10.5304 13.1437 13.1861 14.1555 14.2046 14.4818 14.5915 16.0252 16.1836 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 ( 7585 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2925 -42.2923 -37.8300 -37.8297 -37.8294 -37.8294 -35.5151 -35.5151 -31.7711 -31.7709 -31.4835 -31.4833 -31.4832 -31.4831 1.1263 1.1330 5.5047 5.5231 6.7852 6.8234 7.0562 7.0812 7.4798 7.5322 8.1178 8.1283 8.4913 8.5017 9.2915 9.2941 9.4699 9.5213 12.3881 12.4258 13.9237 13.9538 16.2265 16.2565 16.4672 16.4720 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 ( 7592 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2926 -42.2923 -37.8303 -37.8298 -37.8295 -37.8294 -35.5151 -35.5151 -31.7712 -31.7708 -31.4836 -31.4833 -31.4832 -31.4831 1.3783 1.3913 5.5341 5.5720 6.6299 6.7057 6.9386 7.1282 7.3608 7.5092 7.9089 8.0753 8.2975 8.3727 8.5315 8.6225 9.3365 9.3952 12.7759 12.8170 14.2190 14.2556 15.7650 15.8256 17.9939 18.2159 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 ( 7578 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2927 -42.2923 -37.8305 -37.8298 -37.8295 -37.8294 -35.5151 -35.5151 -31.7712 -31.7708 -31.4837 -31.4833 -31.4832 -31.4831 1.4305 1.4481 5.7619 5.9216 6.1120 6.2076 6.8836 6.9865 7.3820 7.5110 7.9155 8.0350 8.1943 8.3788 8.4989 8.6668 9.4650 9.5171 13.4115 13.4387 14.8817 14.9389 15.2756 15.3348 16.7525 16.7957 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 ( 7610 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2926 -42.2922 -37.8303 -37.8297 -37.8294 -37.8293 -35.5151 -35.5151 -31.7712 -31.7708 -31.4836 -31.4833 -31.4831 -31.4831 1.2436 1.2566 5.4260 5.4857 6.4586 6.4829 6.9768 7.0483 7.5925 7.6604 7.9535 8.0711 8.2584 8.3755 9.0268 9.0960 9.9308 9.9779 13.5346 13.5513 13.9715 14.0208 15.5404 15.6299 16.3490 16.4561 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 ( 7595 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2925 -42.2922 -37.8303 -37.8298 -37.8292 -37.8292 -35.5151 -35.5151 -31.7712 -31.7709 -31.4836 -31.4834 -31.4831 -31.4831 1.1561 1.1650 5.1343 5.1673 6.6455 6.6585 6.8911 6.9350 7.7620 7.8111 8.1021 8.1146 8.2098 8.2889 9.7953 9.8338 10.4290 10.4733 13.0168 13.0191 14.1198 14.1797 14.4281 14.4345 16.5706 16.6675 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 ( 7610 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2926 -42.2922 -37.8303 -37.8297 -37.8294 -37.8293 -35.5151 -35.5151 -31.7712 -31.7708 -31.4836 -31.4833 -31.4831 -31.4831 1.2436 1.2566 5.4260 5.4857 6.4586 6.4829 6.9768 7.0483 7.5925 7.6604 7.9535 8.0711 8.2584 8.3755 9.0268 9.0960 9.9308 9.9779 13.5346 13.5513 13.9715 14.0208 15.5404 15.6299 16.3490 16.4561 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 ( 7592 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2926 -42.2923 -37.8303 -37.8298 -37.8295 -37.8294 -35.5151 -35.5151 -31.7712 -31.7708 -31.4836 -31.4833 -31.4832 -31.4831 1.3783 1.3913 5.5341 5.5720 6.6299 6.7057 6.9386 7.1282 7.3608 7.5092 7.9089 8.0753 8.2975 8.3727 8.5315 8.6225 9.3365 9.3952 12.7759 12.8170 14.2190 14.2556 15.7650 15.8256 17.9939 18.2159 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 ( 7604 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2926 -42.2924 -37.8303 -37.8299 -37.8296 -37.8295 -35.5151 -35.5151 -31.7712 -31.7709 -31.4836 -31.4833 -31.4832 -31.4832 1.4498 1.4606 5.4489 5.4775 6.7086 6.7375 7.2323 7.2885 7.3104 7.4732 7.9804 8.0002 8.2082 8.2479 8.7122 8.7695 8.8609 8.9051 12.2418 12.2714 13.9319 13.9549 17.4951 17.5400 17.9115 17.9719 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 7590 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2926 -42.2923 -37.8304 -37.8298 -37.8294 -37.8294 -35.5151 -35.5151 -31.7712 -31.7708 -31.4836 -31.4834 -31.4831 -31.4831 1.3493 1.3640 5.4866 5.5605 6.3434 6.3720 7.0647 7.1308 7.4735 7.5434 7.9461 8.0187 8.2303 8.2619 9.0107 9.0898 9.5341 9.6000 12.7059 12.7294 15.1778 15.2663 15.9201 15.9361 16.1537 16.1641 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 ( 7610 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2926 -42.2922 -37.8303 -37.8297 -37.8294 -37.8293 -35.5151 -35.5151 -31.7712 -31.7708 -31.4836 -31.4833 -31.4831 -31.4831 1.2436 1.2566 5.4260 5.4857 6.4586 6.4829 6.9768 7.0483 7.5925 7.6604 7.9535 8.0711 8.2584 8.3755 9.0268 9.0960 9.9308 9.9779 13.5346 13.5513 13.9715 14.0208 15.5404 15.6299 16.3490 16.4561 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 ( 7588 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2925 -42.2922 -37.8304 -37.8296 -37.8294 -37.8293 -35.5151 -35.5151 -31.7712 -31.7708 -31.4836 -31.4833 -31.4831 -31.4831 1.1952 1.2084 5.4951 5.5882 6.2801 6.3577 6.9954 7.0976 7.6656 7.6871 7.9550 7.9574 8.4740 8.6962 8.7757 8.8495 10.2926 10.3600 12.9738 12.9837 14.9935 15.1509 15.5732 15.5872 16.4362 16.4404 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 ( 7578 PWs) bands (ev): -73.4554 -73.4554 -64.8149 -64.8149 -42.2927 -42.2923 -37.8305 -37.8298 -37.8295 -37.8294 -35.5151 -35.5151 -31.7712 -31.7708 -31.4837 -31.4833 -31.4832 -31.4831 1.4305 1.4481 5.7619 5.9216 6.1120 6.2076 6.8836 6.9865 7.3820 7.5110 7.9155 8.0350 8.1943 8.3788 8.4989 8.6668 9.4650 9.5171 13.4115 13.4387 14.8817 14.9389 15.2756 15.3348 16.7525 16.7957 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 12.1152 ev ! total energy = -421.13302501 Ry Harris-Foulkes estimate = -421.13302501 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -258.94478757 Ry hartree contribution = 138.81799549 Ry xc contribution = -64.68728433 Ry ewald contribution = -236.31890352 Ry smearing contrib. (-TS) = -0.00004507 Ry convergence has been achieved in 8 iterations Writing output data file LiMgSbPd.save init_run : 6.77s CPU 3.60s WALL ( 1 calls) electrons : 161.39s CPU 83.58s WALL ( 1 calls) Called by init_run: wfcinit : 5.60s CPU 2.91s WALL ( 1 calls) potinit : 0.13s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 132.62s CPU 68.56s WALL ( 9 calls) sum_band : 26.44s CPU 13.78s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.11s CPU 0.06s WALL ( 9 calls) newd : 2.20s CPU 1.17s WALL ( 9 calls) mix_rho : 0.15s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.29s WALL ( 836 calls) cegterg : 127.86s CPU 66.15s WALL ( 396 calls) Called by sum_band: sum_band:bec : 3.00s CPU 1.52s WALL ( 396 calls) addusdens : 1.35s CPU 0.85s WALL ( 9 calls) Called by *egterg: h_psi : 98.95s CPU 51.40s WALL ( 1542 calls) s_psi : 3.45s CPU 1.75s WALL ( 1542 calls) g_psi : 0.14s CPU 0.08s WALL ( 1102 calls) cdiaghg : 19.77s CPU 10.16s WALL ( 1454 calls) cegterg:over : 3.44s CPU 1.73s WALL ( 1102 calls) cegterg:upda : 3.07s CPU 1.54s WALL ( 1102 calls) cegterg:last : 0.94s CPU 0.52s WALL ( 396 calls) cdiaghg:chol : 1.10s CPU 0.58s WALL ( 1454 calls) cdiaghg:inve : 0.48s CPU 0.25s WALL ( 1454 calls) cdiaghg:para : 1.06s CPU 0.55s WALL ( 2908 calls) Called by h_psi: h_psi:vloc : 91.90s CPU 47.73s WALL ( 1542 calls) h_psi:vnl : 6.89s CPU 3.57s WALL ( 1542 calls) add_vuspsi : 3.88s CPU 1.98s WALL ( 1542 calls) General routines calbec : 4.07s CPU 2.11s WALL ( 1938 calls) fft : 0.39s CPU 0.21s WALL ( 273 calls) ffts : 0.06s CPU 0.04s WALL ( 72 calls) fftw : 105.72s CPU 54.97s WALL ( 220076 calls) interpolate : 0.12s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 47.75s CPU 24.87s WALL ( 220421 calls) PWSCF : 2m53.34s CPU 1m34.56s WALL This run was terminated on: 4:13:58 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=