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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 61 31 9 1911 698 110 Max 62 32 11 1915 717 113 Sum 2221 1147 337 68873 25509 4015 bravais-lattice index = 14 lattice parameter (alat) = 8.3769 a.u. unit-cell volume = 415.6534 (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 = 59.0000 Ry charge density cutoff = 457.0000 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)= 8.376876 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Bi 15.00 208.98040 Bi( 1.00) Mg 10.00 24.30500 Mg( 1.00) Cu 11.00 63.54600 Cu( 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: 68873 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25509 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 186, 44) NL pseudopotentials 0.12 Mb ( 93, 82) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1914) G-vector shells 0.00 Mb ( 481) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 186, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.11 Mb ( 82, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 35.99799, renormalised to 36.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 3.9 total cpu time spent up to now is 17.9 secs total energy = -404.25905090 Ry Harris-Foulkes estimate = -404.27610710 Ry estimated scf accuracy < 0.03905864 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.5 secs total energy = -404.26128220 Ry Harris-Foulkes estimate = -404.26576730 Ry estimated scf accuracy < 0.00671883 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 3.5 total cpu time spent up to now is 30.1 secs total energy = -404.25970321 Ry Harris-Foulkes estimate = -404.26952543 Ry estimated scf accuracy < 0.03238864 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 2.3 total cpu time spent up to now is 35.6 secs total energy = -404.26466596 Ry Harris-Foulkes estimate = -404.26478455 Ry estimated scf accuracy < 0.00037973 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 2.2 total cpu time spent up to now is 41.2 secs total energy = -404.26473351 Ry Harris-Foulkes estimate = -404.26473601 Ry estimated scf accuracy < 0.00000936 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 2.5 total cpu time spent up to now is 47.1 secs total energy = -404.26473615 Ry Harris-Foulkes estimate = -404.26473605 Ry estimated scf accuracy < 0.00000016 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-10, avg # of iterations = 3.8 total cpu time spent up to now is 54.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3143 PWs) bands (ev): -65.7567 -65.7567 -32.6979 -32.6979 -32.4100 -32.4100 -32.4100 -32.4100 -13.4199 -13.4199 -13.4199 -13.4199 -10.4576 -10.4576 -10.4526 -10.4526 -10.4526 -10.4526 -1.6466 -1.6466 6.4170 6.4170 6.6671 6.6671 6.6671 6.6671 7.3128 7.3128 7.3128 7.3128 10.1718 10.1718 10.2477 10.2477 12.0886 12.0886 12.0886 12.0886 13.6828 13.6828 13.6960 13.6960 13.6960 13.6960 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 0.0000 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 ( 3194 PWs) bands (ev): -65.7567 -65.7567 -32.6980 -32.6980 -32.4102 -32.4102 -32.4101 -32.4101 -13.4202 -13.4200 -13.4195 -13.4195 -10.4566 -10.4566 -10.4534 -10.4534 -10.4512 -10.4508 -1.4799 -1.4799 6.2301 6.2301 6.6172 6.6172 6.6777 6.7069 7.2877 7.2877 7.2962 7.3280 8.9627 8.9627 10.3943 10.3943 11.5932 11.5996 11.6957 11.6957 13.9221 13.9221 14.1561 14.2056 14.5622 14.5622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3191 PWs) bands (ev): -65.7567 -65.7567 -32.6981 -32.6981 -32.4103 -32.4103 -32.4101 -32.4101 -13.4197 -13.4194 -13.4169 -13.4169 -10.4559 -10.4559 -10.4515 -10.4515 -10.4465 -10.4461 -1.0409 -1.0409 5.4078 5.4078 6.6763 6.6763 6.7184 6.7607 7.2375 7.2375 7.3055 7.3522 7.8193 7.8193 9.9123 9.9123 10.9352 10.9397 11.4340 11.4340 13.9105 13.9105 14.0769 14.1065 15.2077 15.2077 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 0.9820 0.9752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 3178 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4104 -32.4101 -32.4101 -13.4190 -13.4189 -13.4148 -13.4148 -10.4568 -10.4568 -10.4485 -10.4485 -10.4424 -10.4422 -0.5851 -0.5851 4.5012 4.5012 6.7426 6.7426 6.7535 6.7734 7.1593 7.1593 7.3566 7.3791 7.4120 7.4120 9.5487 9.5487 10.5451 10.5472 11.3306 11.3306 13.6267 13.6267 13.7073 13.7138 14.7801 14.7801 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 ( 3194 PWs) bands (ev): -65.7567 -65.7567 -32.6980 -32.6980 -32.4102 -32.4102 -32.4101 -32.4101 -13.4202 -13.4200 -13.4195 -13.4195 -10.4566 -10.4566 -10.4534 -10.4534 -10.4512 -10.4508 -1.4799 -1.4799 6.2301 6.2301 6.6172 6.6172 6.6777 6.7070 7.2877 7.2877 7.2962 7.3280 8.9627 8.9627 10.3943 10.3943 11.5932 11.5996 11.6957 11.6957 13.9221 13.9221 14.1561 14.2056 14.5622 14.5622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3183 PWs) bands (ev): -65.7567 -65.7567 -32.6980 -32.6980 -32.4101 -32.4101 -32.4101 -32.4101 -13.4198 -13.4198 -13.4191 -13.4191 -10.4567 -10.4567 -10.4523 -10.4523 -10.4508 -10.4508 -1.4245 -1.4245 6.1994 6.1994 6.5968 6.5968 6.7078 6.7078 7.2687 7.2687 7.3186 7.3186 9.0364 9.0364 9.9347 9.9347 10.7823 10.7823 12.4767 12.4767 13.0839 13.0839 14.8513 14.8513 15.0030 15.0030 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 ( 3188 PWs) bands (ev): -65.7567 -65.7567 -32.6981 -32.6981 -32.4102 -32.4102 -32.4101 -32.4101 -13.4193 -13.4193 -13.4173 -13.4172 -10.4558 -10.4554 -10.4519 -10.4518 -10.4469 -10.4465 -1.0750 -1.0749 5.6450 5.7018 6.6030 6.6562 6.7417 6.7662 7.2202 7.2293 7.3081 7.3418 8.0982 8.1349 9.2966 9.4422 10.0165 10.0515 12.1733 12.3477 13.2270 13.6663 14.3490 14.4646 15.4132 15.4197 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 ( 3187 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4103 -32.4102 -32.4102 -13.4187 -13.4186 -13.4155 -13.4152 -10.4557 -10.4555 -10.4497 -10.4486 -10.4434 -10.4431 -0.6067 -0.6061 4.8144 4.8943 6.6129 6.6895 6.7815 6.7908 7.1750 7.1764 7.3303 7.3585 7.4434 7.4692 8.8103 8.9651 9.5858 9.6422 12.0585 12.1174 13.5007 13.6276 14.7642 14.7814 15.4152 15.5800 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 ( 3173 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6981 -32.4104 -32.4104 -32.4102 -32.4102 -13.4182 -13.4182 -13.4149 -13.4144 -10.4557 -10.4551 -10.4484 -10.4468 -10.4428 -10.4427 -0.4285 -0.4272 4.5007 4.5915 6.5564 6.6595 6.7883 6.8147 7.1001 7.1278 7.3286 7.3629 7.3745 7.4041 8.5389 8.6663 9.7083 9.7538 12.1307 12.1379 13.4678 13.4818 14.2973 14.3020 16.1948 16.4180 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 ( 3179 PWs) bands (ev): -65.7567 -65.7567 -32.6981 -32.6981 -32.4103 -32.4103 -32.4102 -32.4102 -13.4188 -13.4187 -13.4161 -13.4156 -10.4550 -10.4545 -10.4507 -10.4498 -10.4450 -10.4442 -0.7593 -0.7588 5.0718 5.1771 6.5325 6.6640 6.7569 6.7995 7.1964 7.2018 7.3224 7.3621 7.5860 7.6307 8.5882 8.7255 10.2918 10.3366 12.3331 12.4060 13.6038 13.7078 14.1066 14.1149 15.8103 16.0506 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 ( 3186 PWs) bands (ev): -65.7567 -65.7567 -32.6981 -32.6981 -32.4102 -32.4102 -32.4101 -32.4101 -13.4195 -13.4194 -13.4182 -13.4179 -10.4549 -10.4544 -10.4536 -10.4533 -10.4486 -10.4479 -1.2207 -1.2207 5.8286 5.9091 6.5623 6.6563 6.7069 6.7428 7.2443 7.2584 7.2974 7.3408 8.3331 8.3857 9.2330 9.4060 10.9884 11.0579 12.3486 12.4306 13.7634 13.8065 14.0450 14.3037 14.6877 15.0744 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 0.5217 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 3191 PWs) bands (ev): -65.7567 -65.7567 -32.6981 -32.6981 -32.4103 -32.4103 -32.4101 -32.4101 -13.4197 -13.4194 -13.4169 -13.4169 -10.4559 -10.4559 -10.4515 -10.4515 -10.4465 -10.4461 -1.0409 -1.0409 5.4078 5.4078 6.6763 6.6763 6.7184 6.7607 7.2375 7.2375 7.3055 7.3522 7.8193 7.8193 9.9123 9.9123 10.9352 10.9397 11.4340 11.4340 13.9105 13.9105 14.0769 14.1065 15.2077 15.2077 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 0.9820 0.9752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 3188 PWs) bands (ev): -65.7567 -65.7567 -32.6981 -32.6981 -32.4102 -32.4102 -32.4101 -32.4101 -13.4193 -13.4193 -13.4173 -13.4172 -10.4558 -10.4554 -10.4519 -10.4518 -10.4469 -10.4465 -1.0750 -1.0749 5.6450 5.7018 6.6030 6.6562 6.7417 6.7662 7.2202 7.2293 7.3081 7.3418 8.0982 8.1349 9.2966 9.4422 10.0165 10.0515 12.1733 12.3477 13.2270 13.6663 14.3490 14.4646 15.4133 15.4197 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 ( 3170 PWs) bands (ev): -65.7567 -65.7567 -32.6981 -32.6981 -32.4102 -32.4102 -32.4102 -32.4102 -13.4186 -13.4186 -13.4163 -13.4163 -10.4563 -10.4563 -10.4509 -10.4509 -10.4432 -10.4432 -0.8425 -0.8425 5.4955 5.4955 6.6655 6.6655 6.8353 6.8353 7.1578 7.1578 7.3327 7.3327 8.0817 8.0817 8.7522 8.7522 9.3633 9.3633 11.0945 11.0945 12.6915 12.6915 15.9031 15.9031 17.0248 17.0249 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 3180 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4103 -32.4103 -32.4102 -32.4102 -13.4180 -13.4177 -13.4153 -13.4153 -10.4558 -10.4553 -10.4504 -10.4504 -10.4404 -10.4402 -0.4638 -0.4628 5.0298 5.1342 6.6055 6.6846 6.8747 6.8774 7.1317 7.1416 7.3120 7.3321 7.5090 7.5377 8.0795 8.2880 8.7404 8.8168 11.1338 11.2269 12.9357 13.1696 15.8990 15.9769 16.8629 16.8829 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 ( 3174 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4103 -32.4102 -32.4102 -13.4174 -13.4171 -13.4150 -13.4147 -10.4544 -10.4539 -10.4488 -10.4475 -10.4417 -10.4413 -0.2317 -0.2289 4.8136 5.0801 6.0489 6.3449 6.8767 6.9012 6.9857 7.0688 7.2411 7.3202 7.3746 7.3951 7.7699 7.8707 8.8470 8.8892 11.4410 11.5247 14.5734 15.0175 15.4811 15.5389 16.1096 16.1356 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 ( 3178 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4103 -32.4102 -32.4102 -13.4176 -13.4176 -13.4155 -13.4148 -10.4541 -10.4529 -10.4482 -10.4462 -10.4451 -10.4444 -0.3883 -0.3863 4.9082 5.2078 5.9931 6.3555 6.8240 6.8851 7.0794 7.1239 7.2679 7.3248 7.4113 7.5864 7.6588 7.8429 9.4823 9.5131 11.9467 12.0017 14.5654 14.7573 15.2571 15.2909 16.2065 16.4087 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 ( 3179 PWs) bands (ev): -65.7567 -65.7567 -32.6981 -32.6981 -32.4103 -32.4103 -32.4102 -32.4102 -13.4188 -13.4187 -13.4161 -13.4156 -10.4550 -10.4545 -10.4507 -10.4498 -10.4450 -10.4442 -0.7593 -0.7588 5.0718 5.1771 6.5325 6.6640 6.7569 6.7995 7.1964 7.2018 7.3224 7.3621 7.5860 7.6307 8.5882 8.7255 10.2918 10.3366 12.3331 12.4060 13.6038 13.7078 14.1066 14.1149 15.8103 16.0506 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 ( 3178 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4104 -32.4101 -32.4101 -13.4190 -13.4189 -13.4148 -13.4148 -10.4568 -10.4568 -10.4485 -10.4485 -10.4424 -10.4422 -0.5851 -0.5851 4.5012 4.5012 6.7427 6.7427 6.7535 6.7734 7.1593 7.1593 7.3566 7.3791 7.4120 7.4120 9.5487 9.5487 10.5451 10.5472 11.3306 11.3306 13.6267 13.6267 13.7073 13.7138 14.7801 14.7801 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 ( 3187 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4103 -32.4102 -32.4102 -13.4187 -13.4186 -13.4155 -13.4152 -10.4557 -10.4555 -10.4497 -10.4486 -10.4434 -10.4431 -0.6067 -0.6061 4.8144 4.8943 6.6129 6.6895 6.7815 6.7908 7.1750 7.1764 7.3303 7.3585 7.4434 7.4692 8.8103 8.9651 9.5858 9.6422 12.0585 12.1174 13.5007 13.6276 14.7642 14.7814 15.4152 15.5800 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 ( 3180 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4103 -32.4103 -32.4102 -32.4102 -13.4180 -13.4177 -13.4153 -13.4153 -10.4558 -10.4553 -10.4504 -10.4504 -10.4404 -10.4402 -0.4638 -0.4628 5.0298 5.1342 6.6055 6.6846 6.8747 6.8774 7.1317 7.1416 7.3120 7.3321 7.5090 7.5377 8.0795 8.2880 8.7404 8.8168 11.1338 11.2269 12.9357 13.1696 15.8990 15.9769 16.8629 16.8829 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 ( 3194 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4104 -32.4103 -32.4103 -13.4178 -13.4178 -13.4149 -13.4149 -10.4567 -10.4567 -10.4511 -10.4511 -10.4367 -10.4367 -0.2417 -0.2417 4.8513 4.8513 6.8234 6.8234 6.8752 6.8752 7.1524 7.1524 7.3587 7.3587 7.5083 7.5083 7.8719 7.8719 8.4729 8.4729 10.3725 10.3725 12.1224 12.1224 17.6924 17.6924 19.1007 19.1008 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 ( 3190 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4104 -32.4102 -32.4102 -13.4175 -13.4170 -13.4149 -13.4148 -10.4556 -10.4552 -10.4507 -10.4506 -10.4375 -10.4371 -0.1334 -0.1311 4.7937 4.9358 6.5150 6.5996 6.8787 6.8961 7.0259 7.2053 7.2385 7.2734 7.3785 7.3907 7.6753 7.7629 8.2817 8.3385 10.8005 10.8732 12.6940 12.8867 17.1207 17.2985 18.2075 18.2178 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3174 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4103 -32.4102 -32.4102 -13.4174 -13.4171 -13.4150 -13.4147 -10.4544 -10.4539 -10.4488 -10.4475 -10.4417 -10.4413 -0.2317 -0.2289 4.8136 5.0801 6.0489 6.3449 6.8767 6.9012 6.9857 7.0688 7.2411 7.3202 7.3746 7.3951 7.7699 7.8707 8.8470 8.8892 11.4410 11.5247 14.5734 15.0175 15.4811 15.5389 16.1096 16.1356 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 ( 3173 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6981 -32.4104 -32.4104 -32.4102 -32.4102 -13.4182 -13.4182 -13.4149 -13.4144 -10.4557 -10.4551 -10.4484 -10.4468 -10.4428 -10.4427 -0.4285 -0.4272 4.5007 4.5915 6.5564 6.6595 6.7883 6.8147 7.1001 7.1278 7.3286 7.3629 7.3745 7.4041 8.5389 8.6663 9.7083 9.7538 12.1307 12.1379 13.4678 13.4818 14.2973 14.3020 16.1948 16.4180 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 ( 3188 PWs) bands (ev): -65.7567 -65.7567 -32.6981 -32.6981 -32.4102 -32.4102 -32.4101 -32.4101 -13.4193 -13.4193 -13.4173 -13.4172 -10.4558 -10.4554 -10.4519 -10.4518 -10.4469 -10.4465 -1.0750 -1.0749 5.6450 5.7018 6.6030 6.6562 6.7417 6.7662 7.2202 7.2293 7.3081 7.3418 8.0982 8.1349 9.2966 9.4422 10.0165 10.0515 12.1733 12.3477 13.2270 13.6663 14.3490 14.4646 15.4133 15.4197 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 ( 3186 PWs) bands (ev): -65.7567 -65.7567 -32.6981 -32.6981 -32.4102 -32.4102 -32.4101 -32.4101 -13.4195 -13.4194 -13.4182 -13.4179 -10.4549 -10.4544 -10.4536 -10.4533 -10.4486 -10.4479 -1.2207 -1.2207 5.8286 5.9091 6.5623 6.6563 6.7069 6.7428 7.2443 7.2584 7.2974 7.3408 8.3331 8.3857 9.2330 9.4060 10.9884 11.0579 12.3486 12.4306 13.7634 13.8065 14.0450 14.3037 14.6877 15.0744 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 0.5217 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 3176 PWs) bands (ev): -65.7567 -65.7567 -32.6981 -32.6981 -32.4103 -32.4103 -32.4102 -32.4102 -13.4184 -13.4182 -13.4161 -13.4157 -10.4551 -10.4539 -10.4508 -10.4505 -10.4439 -10.4434 -0.7027 -0.7022 5.2146 5.3484 6.5013 6.6381 6.7990 6.8265 7.1695 7.1977 7.3153 7.3487 7.6807 7.7930 8.1334 8.4271 9.2908 9.6429 12.3350 12.4704 13.4384 13.9318 14.0514 14.1443 16.0240 16.4610 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 ( 3178 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4103 -32.4102 -32.4102 -13.4177 -13.4173 -13.4153 -13.4148 -10.4549 -10.4533 -10.4484 -10.4469 -10.4433 -10.4430 -0.3395 -0.3373 4.8115 5.0172 6.2537 6.4796 6.8340 6.8682 7.0542 7.1124 7.2591 7.3286 7.3779 7.4441 7.8663 8.0536 8.7468 9.0672 12.7210 12.8960 13.2159 13.4252 15.0384 15.4068 16.3255 16.6089 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 ( 3187 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4103 -32.4102 -32.4102 -13.4187 -13.4186 -13.4155 -13.4152 -10.4557 -10.4555 -10.4497 -10.4486 -10.4434 -10.4431 -0.6067 -0.6061 4.8144 4.8943 6.6129 6.6895 6.7815 6.7908 7.1750 7.1764 7.3303 7.3585 7.4434 7.4692 8.8103 8.9651 9.5858 9.6422 12.0585 12.1174 13.5007 13.6276 14.7642 14.7814 15.4152 15.5800 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 ( 3179 PWs) bands (ev): -65.7567 -65.7567 -32.6981 -32.6981 -32.4103 -32.4103 -32.4102 -32.4102 -13.4188 -13.4187 -13.4161 -13.4156 -10.4550 -10.4545 -10.4507 -10.4498 -10.4450 -10.4442 -0.7593 -0.7588 5.0718 5.1771 6.5325 6.6640 6.7569 6.7995 7.1964 7.2018 7.3224 7.3621 7.5860 7.6307 8.5882 8.7255 10.2918 10.3366 12.3331 12.4060 13.6038 13.7078 14.1066 14.1149 15.8103 16.0506 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 ( 3176 PWs) bands (ev): -65.7567 -65.7567 -32.6981 -32.6981 -32.4103 -32.4103 -32.4102 -32.4102 -13.4184 -13.4182 -13.4161 -13.4157 -10.4551 -10.4539 -10.4508 -10.4505 -10.4439 -10.4434 -0.7027 -0.7022 5.2146 5.3484 6.5013 6.6381 6.7990 6.8265 7.1695 7.1977 7.3153 7.3487 7.6807 7.7930 8.1334 8.4271 9.2908 9.6429 12.3350 12.4704 13.4384 13.9318 14.0514 14.1443 16.0240 16.4610 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 ( 3180 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4103 -32.4103 -32.4102 -32.4102 -13.4180 -13.4177 -13.4153 -13.4153 -10.4558 -10.4553 -10.4504 -10.4504 -10.4404 -10.4402 -0.4638 -0.4628 5.0298 5.1342 6.6055 6.6846 6.8747 6.8774 7.1317 7.1416 7.3120 7.3321 7.5090 7.5377 8.0795 8.2880 8.7404 8.8168 11.1338 11.2269 12.9357 13.1696 15.8990 15.9769 16.8629 16.8829 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 ( 3185 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4104 -32.4102 -32.4102 -13.4175 -13.4167 -13.4153 -13.4150 -10.4554 -10.4537 -10.4499 -10.4496 -10.4398 -10.4393 -0.2042 -0.2016 4.9004 5.0965 6.4200 6.5642 6.7917 6.9347 7.0151 7.0961 7.2213 7.2786 7.3917 7.4416 7.6205 7.7683 8.1242 8.3659 11.7172 11.7845 13.1985 13.4247 15.4227 15.5900 17.6658 18.2333 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 ( 3195 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4104 -32.4103 -32.4103 -13.4173 -13.4165 -13.4154 -13.4152 -10.4549 -10.4527 -10.4481 -10.4466 -10.4430 -10.4419 -0.1475 -0.1438 4.9641 5.5130 5.6719 6.2396 6.7959 6.8351 6.9644 7.0724 7.2269 7.2970 7.3513 7.4392 7.5460 7.5974 8.1976 8.4049 12.4607 12.6190 14.3087 14.4884 14.9841 15.1774 15.9322 16.1281 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 ( 3178 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4103 -32.4102 -32.4102 -13.4177 -13.4173 -13.4153 -13.4148 -10.4549 -10.4533 -10.4484 -10.4469 -10.4433 -10.4430 -0.3395 -0.3373 4.8115 5.0172 6.2537 6.4796 6.8340 6.8682 7.0542 7.1124 7.2591 7.3286 7.3779 7.4441 7.8663 8.0536 8.7468 9.0672 12.7210 12.8960 13.2159 13.4252 15.0384 15.4068 16.3255 16.6089 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 ( 3173 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6981 -32.4104 -32.4104 -32.4102 -32.4102 -13.4182 -13.4182 -13.4149 -13.4144 -10.4557 -10.4551 -10.4484 -10.4468 -10.4428 -10.4427 -0.4285 -0.4272 4.5007 4.5915 6.5564 6.6595 6.7883 6.8147 7.1001 7.1278 7.3286 7.3629 7.3745 7.4041 8.5389 8.6663 9.7083 9.7538 12.1307 12.1379 13.4678 13.4818 14.2973 14.3020 16.1948 16.4180 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 ( 3178 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4103 -32.4102 -32.4102 -13.4177 -13.4173 -13.4153 -13.4148 -10.4549 -10.4533 -10.4484 -10.4469 -10.4433 -10.4430 -0.3395 -0.3373 4.8115 5.0172 6.2537 6.4796 6.8340 6.8682 7.0542 7.1124 7.2591 7.3286 7.3779 7.4441 7.8663 8.0536 8.7468 9.0672 12.7210 12.8960 13.2159 13.4252 15.0384 15.4068 16.3255 16.6089 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 ( 3185 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4104 -32.4102 -32.4102 -13.4175 -13.4167 -13.4153 -13.4150 -10.4554 -10.4537 -10.4499 -10.4496 -10.4398 -10.4393 -0.2042 -0.2016 4.9004 5.0965 6.4200 6.5642 6.7917 6.9347 7.0151 7.0961 7.2213 7.2786 7.3917 7.4416 7.6205 7.7683 8.1242 8.3659 11.7172 11.7845 13.1985 13.4247 15.4227 15.5900 17.6658 18.2333 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 ( 3190 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4104 -32.4102 -32.4102 -13.4175 -13.4170 -13.4149 -13.4148 -10.4556 -10.4552 -10.4507 -10.4506 -10.4375 -10.4371 -0.1334 -0.1311 4.7937 4.9358 6.5150 6.5996 6.8787 6.8961 7.0259 7.2053 7.2385 7.2734 7.3785 7.3907 7.6753 7.7629 8.2817 8.3385 10.8005 10.8732 12.6940 12.8867 17.1207 17.2985 18.2075 18.2178 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3174 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4103 -32.4102 -32.4102 -13.4174 -13.4171 -13.4150 -13.4147 -10.4544 -10.4538 -10.4488 -10.4475 -10.4417 -10.4413 -0.2317 -0.2289 4.8136 5.0801 6.0489 6.3449 6.8767 6.9012 6.9857 7.0688 7.2411 7.3202 7.3746 7.3951 7.7699 7.8707 8.8470 8.8892 11.4410 11.5247 14.5734 15.0175 15.4811 15.5389 16.1096 16.1356 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 ( 3178 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4103 -32.4102 -32.4102 -13.4177 -13.4173 -13.4153 -13.4148 -10.4549 -10.4533 -10.4484 -10.4469 -10.4433 -10.4430 -0.3395 -0.3373 4.8115 5.0172 6.2537 6.4796 6.8340 6.8682 7.0542 7.1124 7.2591 7.3286 7.3779 7.4441 7.8663 8.0536 8.7468 9.0672 12.7210 12.8960 13.2159 13.4252 15.0384 15.4068 16.3255 16.6089 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 ( 3178 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4103 -32.4102 -32.4102 -13.4176 -13.4176 -13.4155 -13.4148 -10.4541 -10.4529 -10.4482 -10.4462 -10.4451 -10.4444 -0.3883 -0.3863 4.9082 5.2078 5.9931 6.3555 6.8240 6.8851 7.0794 7.1239 7.2679 7.3248 7.4113 7.5864 7.6588 7.8429 9.4823 9.5131 11.9467 12.0017 14.5654 14.7573 15.2571 15.2909 16.2065 16.4087 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 ( 3195 PWs) bands (ev): -65.7567 -65.7567 -32.6982 -32.6982 -32.4104 -32.4104 -32.4103 -32.4103 -13.4173 -13.4165 -13.4154 -13.4152 -10.4549 -10.4527 -10.4481 -10.4466 -10.4430 -10.4419 -0.1475 -0.1438 4.9641 5.5130 5.6718 6.2396 6.7959 6.8351 6.9644 7.0724 7.2269 7.2970 7.3513 7.4392 7.5460 7.5974 8.1976 8.4049 12.4607 12.6190 14.3087 14.4884 14.9841 15.1774 15.9322 16.1281 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 10.9896 ev ! total energy = -404.26473621 Ry Harris-Foulkes estimate = -404.26473621 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -193.18005511 Ry hartree contribution = 120.93441899 Ry xc contribution = -94.58290747 Ry ewald contribution = -237.43616198 Ry smearing contrib. (-TS) = -0.00003064 Ry convergence has been achieved in 7 iterations Writing output data file MgCuBi.save init_run : 4.40s CPU 2.34s WALL ( 1 calls) electrons : 94.00s CPU 49.28s WALL ( 1 calls) Called by init_run: wfcinit : 3.27s CPU 1.72s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 78.37s CPU 40.83s WALL ( 8 calls) sum_band : 14.00s CPU 7.46s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 8 calls) v_h : 0.02s CPU 0.00s WALL ( 8 calls) v_xc : 0.08s CPU 0.04s WALL ( 8 calls) newd : 1.55s CPU 0.97s WALL ( 8 calls) mix_rho : 0.05s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.10s WALL ( 748 calls) cegterg : 76.82s CPU 40.04s WALL ( 352 calls) Called by sum_band: sum_band:bec : 2.51s CPU 1.28s WALL ( 352 calls) addusdens : 0.90s CPU 0.61s WALL ( 8 calls) Called by *egterg: h_psi : 54.62s CPU 28.76s WALL ( 1474 calls) s_psi : 1.78s CPU 0.84s WALL ( 1474 calls) g_psi : 0.05s CPU 0.03s WALL ( 1078 calls) cdiaghg : 18.92s CPU 9.62s WALL ( 1386 calls) cegterg:over : 1.56s CPU 0.81s WALL ( 1078 calls) cegterg:upda : 1.21s CPU 0.63s WALL ( 1078 calls) cegterg:last : 0.41s CPU 0.24s WALL ( 352 calls) cdiaghg:chol : 1.02s CPU 0.51s WALL ( 1386 calls) cdiaghg:inve : 0.51s CPU 0.23s WALL ( 1386 calls) cdiaghg:para : 0.92s CPU 0.50s WALL ( 2772 calls) Called by h_psi: h_psi:vloc : 50.90s CPU 26.75s WALL ( 1474 calls) h_psi:vnl : 3.69s CPU 1.97s WALL ( 1474 calls) add_vuspsi : 2.25s CPU 1.17s WALL ( 1474 calls) General routines calbec : 1.88s CPU 1.05s WALL ( 1826 calls) fft : 0.31s CPU 0.14s WALL ( 242 calls) ffts : 0.04s CPU 0.02s WALL ( 64 calls) fftw : 56.97s CPU 29.97s WALL ( 196736 calls) interpolate : 0.11s CPU 0.05s WALL ( 64 calls) Parallel routines fft_scatter : 22.16s CPU 11.49s WALL ( 197042 calls) PWSCF : 1m42.63s CPU 0m58.87s WALL This run was terminated on: 2: 4:52 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=