Program PWSCF v.5.1.1 starts on 15Oct2015 at 1:54:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 19 5 2595 736 109 Max 46 20 6 2604 754 120 Sum 2173 955 265 124681 35667 5443 bravais-lattice index = 14 lattice parameter (alat) = 8.6308 a.u. unit-cell volume = 845.5515 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.630794 celldm(2)= 1.000000 celldm(3)= 1.518648 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.518648 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.658480 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) Ca 10.00 40.07800 Ca( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7593241 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7593241 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7593241 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7593241 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7593241 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7593241 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1646201), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3292402), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1646201), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3292402), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1646201), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3292402), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1646201), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3292402), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1646201), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3292402), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1646201), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3292402), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1646201), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3292402), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1646201), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3292402), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 124681 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 35667 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 194, 62) NL pseudopotentials 0.25 Mb ( 97, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2597) G-vector shells 0.01 Mb ( 1165) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 194, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.32 Mb ( 168, 2, 62) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 51.98835, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 43.9 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.14E-04, avg # of iterations = 5.3 total cpu time spent up to now is 73.2 secs total energy = -342.69588545 Ry Harris-Foulkes estimate = -342.92835156 Ry estimated scf accuracy < 0.53526588 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 2.1 total cpu time spent up to now is 81.6 secs total energy = -342.78745451 Ry Harris-Foulkes estimate = -342.79145222 Ry estimated scf accuracy < 0.02238039 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.30E-05, avg # of iterations = 14.1 total cpu time spent up to now is 100.9 secs total energy = -342.80163502 Ry Harris-Foulkes estimate = -342.80616507 Ry estimated scf accuracy < 0.01327971 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.55E-05, avg # of iterations = 8.8 total cpu time spent up to now is 115.3 secs total energy = -342.80368763 Ry Harris-Foulkes estimate = -342.80419631 Ry estimated scf accuracy < 0.00382198 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.35E-06, avg # of iterations = 6.0 total cpu time spent up to now is 126.5 secs total energy = -342.80412583 Ry Harris-Foulkes estimate = -342.80415807 Ry estimated scf accuracy < 0.00011218 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 6.8 total cpu time spent up to now is 144.5 secs total energy = -342.80420104 Ry Harris-Foulkes estimate = -342.80421265 Ry estimated scf accuracy < 0.00004103 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.89E-08, avg # of iterations = 4.3 total cpu time spent up to now is 157.1 secs total energy = -342.80420056 Ry Harris-Foulkes estimate = -342.80422221 Ry estimated scf accuracy < 0.00003525 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.78E-08, avg # of iterations = 3.2 total cpu time spent up to now is 167.5 secs total energy = -342.80421159 Ry Harris-Foulkes estimate = -342.80421386 Ry estimated scf accuracy < 0.00000580 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 3.3 total cpu time spent up to now is 177.0 secs total energy = -342.80421323 Ry Harris-Foulkes estimate = -342.80421320 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-10, avg # of iterations = 5.3 total cpu time spent up to now is 191.5 secs total energy = -342.80421334 Ry Harris-Foulkes estimate = -342.80421336 Ry estimated scf accuracy < 0.00000025 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-10, avg # of iterations = 1.0 total cpu time spent up to now is 197.9 secs total energy = -342.80421325 Ry Harris-Foulkes estimate = -342.80421334 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-10, avg # of iterations = 4.0 total cpu time spent up to now is 208.6 secs total energy = -342.80421331 Ry Harris-Foulkes estimate = -342.80421332 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.40E-11, avg # of iterations = 2.7 total cpu time spent up to now is 217.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4469 PWs) bands (ev): -28.7091 -28.7091 -28.6839 -28.6839 -10.1402 -10.1402 -10.0214 -10.0214 -9.7668 -9.7668 -9.6707 -9.6707 -9.6322 -9.6322 -9.6133 -9.6133 -0.6082 -0.6082 0.5057 0.5057 5.4167 5.4167 5.6124 5.6124 5.9041 5.9041 5.9941 5.9941 6.3421 6.3421 6.6301 6.6301 6.8363 6.8363 7.3075 7.3075 7.3860 7.3860 7.8089 7.8089 8.3555 8.3555 10.6076 10.6076 11.2843 11.2843 11.8158 11.8158 11.9105 11.9105 12.2330 12.2330 13.5895 13.5895 13.9159 13.9159 13.9867 13.9867 14.0425 14.0425 14.0613 14.0613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1646 ( 4468 PWs) bands (ev): -28.7054 -28.7054 -28.6876 -28.6876 -10.1136 -10.1136 -10.0298 -10.0298 -9.7551 -9.7551 -9.6651 -9.6651 -9.6463 -9.6463 -9.6379 -9.6379 -0.4629 -0.4629 0.3218 0.3218 5.4430 5.4430 5.5808 5.5808 5.9343 5.9343 5.9971 5.9971 6.2481 6.2481 6.2619 6.2619 7.1452 7.1452 7.3405 7.3405 7.3699 7.3699 7.7190 7.7190 8.9447 8.9447 10.8435 10.8435 11.1985 11.1985 11.5720 11.5720 11.9420 11.9420 12.1984 12.1984 13.0495 13.0495 13.3036 13.3036 14.1409 14.1409 14.1724 14.1724 14.7341 14.7341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3292 ( 4480 PWs) bands (ev): -28.6965 -28.6965 -28.6965 -28.6965 -10.0621 -10.0621 -10.0621 -10.0621 -9.7119 -9.7119 -9.7119 -9.7119 -9.6515 -9.6515 -9.6515 -9.6515 -0.0898 -0.0898 -0.0898 -0.0898 5.5092 5.5092 5.5092 5.5092 6.0095 6.0095 6.0095 6.0095 6.1098 6.1098 6.1098 6.1098 7.2612 7.2612 7.2612 7.2612 7.5314 7.5314 7.5314 7.5314 10.1647 10.1647 10.1647 10.1647 11.4641 11.4641 11.4641 11.4641 12.3216 12.3216 12.3216 12.3216 12.4152 12.4152 12.4152 12.4152 14.5375 14.5375 14.5375 14.5376 14.6014 14.6014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4464 PWs) bands (ev): -28.7086 -28.7086 -28.6835 -28.6835 -10.1393 -10.1363 -10.0278 -10.0245 -9.7698 -9.7664 -9.6788 -9.6784 -9.6366 -9.6366 -9.6160 -9.6128 -0.4429 -0.4399 0.5343 0.5461 5.4782 5.4857 5.5990 5.6122 5.9099 5.9327 6.0157 6.0680 6.2946 6.3652 6.3995 6.5967 7.0195 7.0571 7.2878 7.3125 7.3837 7.4612 7.8886 7.9030 8.2700 8.4223 9.6508 9.7341 10.7182 10.7201 10.7935 10.8596 11.7282 11.9690 12.6829 12.6867 13.0887 13.1180 13.4310 13.5220 13.7279 13.7498 14.6267 14.7793 15.0468 15.3231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2586 0.2096 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 0.1646 ( 4456 PWs) bands (ev): -28.7050 -28.7049 -28.6872 -28.6872 -10.1138 -10.1106 -10.0354 -10.0319 -9.7580 -9.7544 -9.6735 -9.6727 -9.6481 -9.6452 -9.6427 -9.6426 -0.3099 -0.3082 0.3809 0.3893 5.4752 5.4897 5.5682 5.5791 5.8966 5.9265 5.9893 6.0380 6.1625 6.2562 6.3040 6.3684 7.1357 7.2370 7.2464 7.3208 7.4421 7.4898 7.7778 7.7927 8.9217 8.9419 9.9364 9.9830 10.3636 10.3893 10.9580 10.9716 11.7074 11.8326 12.5467 12.5795 13.0743 13.0760 13.4768 13.5129 14.1318 14.2945 14.4979 14.5075 14.6985 14.7420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3292 ( 4468 PWs) bands (ev): -28.6961 -28.6961 -28.6961 -28.6961 -10.0652 -10.0652 -10.0617 -10.0617 -9.7152 -9.7152 -9.7111 -9.7111 -9.6573 -9.6573 -9.6571 -9.6571 0.0251 0.0251 0.0274 0.0274 5.5040 5.5040 5.5177 5.5177 5.9302 5.9302 5.9446 5.9446 6.1556 6.1556 6.2412 6.2412 7.1897 7.1897 7.3101 7.3101 7.5923 7.5923 7.6171 7.6171 9.7230 9.7230 9.7651 9.7651 10.9610 10.9610 11.0330 11.0330 11.5652 11.5652 11.5778 11.5778 13.3212 13.3212 13.3866 13.3866 14.4716 14.4716 14.5675 14.5675 14.8018 14.8021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4434 PWs) bands (ev): -28.7075 -28.7075 -28.6827 -28.6827 -10.1345 -10.1306 -10.0393 -10.0350 -9.7732 -9.7686 -9.6968 -9.6956 -9.6463 -9.6461 -9.6176 -9.6144 -0.0234 -0.0157 0.6072 0.6269 5.4921 5.5236 5.6142 5.7197 5.9100 6.0147 6.0820 6.1804 6.2941 6.3361 6.4659 6.5371 7.1701 7.2125 7.2320 7.3462 7.4338 7.5871 7.9245 7.9428 8.1936 8.4379 8.8062 8.9444 9.2375 9.3661 10.2376 10.2654 10.7573 10.7934 11.7038 11.8044 12.9317 12.9373 13.8574 13.9548 14.4985 14.5744 15.0830 15.0843 15.2772 15.2998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1646 ( 4455 PWs) bands (ev): -28.7039 -28.7039 -28.6864 -28.6863 -10.1116 -10.1075 -10.0449 -10.0405 -9.7616 -9.7566 -9.6916 -9.6894 -9.6534 -9.6533 -9.6479 -9.6456 0.0741 0.0791 0.5228 0.5372 5.4583 5.5003 5.5432 5.6216 5.8938 5.9843 5.9908 6.1165 6.2507 6.3132 6.3878 6.4321 7.1802 7.2082 7.2628 7.3378 7.5192 7.6383 7.8619 7.9156 8.3483 8.3635 8.9662 9.0060 9.5998 9.7109 10.3746 10.3915 10.7535 10.7986 11.9521 12.0371 12.9801 13.0520 13.7712 13.9180 14.2982 14.3307 15.0417 15.0555 15.1914 15.2942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3292 ( 4456 PWs) bands (ev): -28.6951 -28.6951 -28.6951 -28.6951 -10.0692 -10.0692 -10.0646 -10.0646 -9.7195 -9.7195 -9.7136 -9.7136 -9.6693 -9.6693 -9.6683 -9.6683 0.3058 0.3058 0.3092 0.3092 5.4456 5.4456 5.4881 5.4881 5.9144 5.9144 6.0110 6.0110 6.2702 6.2702 6.3352 6.3352 7.1796 7.1796 7.3204 7.3204 7.6849 7.6849 7.7614 7.7614 8.6165 8.6165 8.6491 8.6491 10.4954 10.4954 10.5758 10.5758 11.1924 11.1924 11.2422 11.2422 13.3729 13.3729 13.4406 13.4406 14.7561 14.7561 14.9133 14.9133 15.1864 15.1865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4458 PWs) bands (ev): -28.7066 -28.7066 -28.6821 -28.6821 -10.1299 -10.1281 -10.0475 -10.0455 -9.7744 -9.7722 -9.7101 -9.7094 -9.6537 -9.6535 -9.6176 -9.6163 0.4118 0.4260 0.6307 0.6507 5.3611 5.3854 5.7208 5.8287 6.0468 6.0697 6.0976 6.2486 6.2803 6.3302 6.6005 6.6134 7.2168 7.2417 7.2692 7.3578 7.5207 7.6734 7.7009 7.7672 8.0671 8.0725 8.1057 8.2475 9.3345 9.3948 9.8448 9.8910 10.0273 10.0317 11.0112 11.0696 12.6671 12.6776 14.0196 14.0810 14.7178 14.7763 15.2011 15.2461 15.3927 15.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5281 0.3401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1646 ( 4459 PWs) bands (ev): -28.7030 -28.7030 -28.6857 -28.6857 -10.1088 -10.1069 -10.0514 -10.0494 -9.7626 -9.7602 -9.7042 -9.7031 -9.6612 -9.6610 -9.6475 -9.6466 0.4599 0.4698 0.6165 0.6311 5.3610 5.3867 5.6324 5.7042 5.9971 6.0461 6.0756 6.1922 6.2741 6.3049 6.4419 6.4818 7.2006 7.2418 7.2459 7.3194 7.5672 7.6840 7.7731 7.8152 7.9299 7.9767 8.0816 8.1303 9.7604 9.8270 9.9910 10.0252 10.1852 10.2335 11.4226 11.4663 12.8692 12.8897 13.7775 13.8220 14.5879 14.5920 15.0594 15.0788 15.4141 15.4182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3292 ( 4460 PWs) bands (ev): -28.6944 -28.6944 -28.6944 -28.6944 -10.0711 -10.0711 -10.0690 -10.0690 -9.7217 -9.7217 -9.7188 -9.7188 -9.6769 -9.6769 -9.6762 -9.6762 0.5581 0.5581 0.5599 0.5599 5.4390 5.4390 5.4670 5.4670 6.0011 6.0011 6.0837 6.0837 6.3260 6.3260 6.3292 6.3292 7.2046 7.2046 7.2688 7.2688 7.6935 7.6935 7.7438 7.7438 7.9851 7.9851 8.0018 8.0018 9.9525 9.9525 9.9863 9.9863 11.2669 11.2669 11.3047 11.3047 13.4705 13.4705 13.4944 13.4944 14.4861 14.4861 14.5309 14.5309 15.5287 15.5288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4443 PWs) bands (ev): -28.7078 -28.7078 -28.6829 -28.6829 -10.1360 -10.1319 -10.0361 -10.0317 -9.7724 -9.7678 -9.6918 -9.6908 -9.6437 -9.6436 -9.6177 -9.6140 -0.1498 -0.1436 0.5890 0.6071 5.5304 5.5308 5.6211 5.6445 5.8868 6.0266 6.1022 6.1300 6.2892 6.3204 6.3797 6.5937 7.1124 7.1848 7.2886 7.3243 7.4129 7.5525 7.9477 8.0158 8.1939 8.5366 8.9448 9.1171 9.5929 9.6382 10.0797 10.0859 11.0741 11.1379 12.0409 12.2004 13.4007 13.4056 13.7858 13.8436 14.0684 14.0831 14.9980 15.1133 15.3639 15.3956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1646 ( 4468 PWs) bands (ev): -28.7042 -28.7042 -28.6866 -28.6866 -10.1124 -10.1081 -10.0423 -10.0378 -9.7607 -9.7557 -9.6865 -9.6847 -9.6508 -9.6504 -9.6485 -9.6456 -0.0407 -0.0369 0.4841 0.4972 5.4831 5.5110 5.5798 5.5823 5.8546 5.9522 6.0147 6.1114 6.2118 6.3059 6.3080 6.4653 7.1806 7.1848 7.2912 7.3040 7.5169 7.5916 7.8566 7.8861 8.5884 8.6264 9.3215 9.3609 9.5847 9.6630 10.2794 10.2802 11.0014 11.0588 12.1113 12.3146 13.5483 13.5796 13.8659 13.8775 14.0830 14.1187 14.5092 14.6015 15.1513 15.2052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3292 ( 4470 PWs) bands (ev): -28.6954 -28.6954 -28.6954 -28.6954 -10.0683 -10.0683 -10.0634 -10.0634 -9.7182 -9.7182 -9.7122 -9.7122 -9.6674 -9.6674 -9.6648 -9.6648 0.2232 0.2232 0.2282 0.2282 5.4480 5.4480 5.5326 5.5326 5.8552 5.8552 6.0331 6.0331 6.2164 6.2164 6.3348 6.3348 7.1777 7.1777 7.3130 7.3130 7.6603 7.6603 7.7346 7.7346 8.9328 8.9328 8.9706 8.9706 10.5209 10.5209 10.6153 10.6153 11.1786 11.1786 11.2952 11.2952 13.7636 13.7636 13.9161 13.9161 14.3492 14.3492 14.5050 14.5050 14.9291 14.9293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4457 PWs) bands (ev): -28.7068 -28.7068 -28.6822 -28.6822 -10.1313 -10.1281 -10.0456 -10.0422 -9.7741 -9.7705 -9.7074 -9.7063 -9.6522 -9.6521 -9.6189 -9.6163 0.2796 0.2914 0.6512 0.6723 5.4899 5.5056 5.7064 5.8180 5.9081 6.1002 6.1313 6.2158 6.2865 6.3857 6.4388 6.6785 7.0983 7.1173 7.3136 7.4231 7.4597 7.6678 7.7943 7.8565 8.1547 8.2370 8.3798 8.5151 8.9554 9.2654 9.3179 9.5071 10.2684 10.3094 11.2743 11.4149 13.3184 13.4416 14.0256 14.1980 14.5333 14.6355 15.0808 15.1653 15.3286 15.3852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1646 ( 4451 PWs) bands (ev): -28.7032 -28.7032 -28.6858 -28.6858 -10.1098 -10.1065 -10.0499 -10.0464 -9.7623 -9.7583 -9.7011 -9.6994 -9.6598 -9.6597 -9.6494 -9.6471 0.3471 0.3550 0.6124 0.6278 5.4464 5.4926 5.6107 5.6936 5.9046 5.9894 6.1155 6.1798 6.2810 6.3483 6.3754 6.5627 7.1131 7.1324 7.3067 7.3699 7.5606 7.6960 7.8574 7.8960 8.0350 8.0711 8.2781 8.3465 9.3335 9.4707 9.8486 9.9759 10.2406 10.3578 11.5680 11.7280 13.4459 13.5744 13.8723 14.0140 14.4600 14.6779 14.9381 15.0543 15.3666 15.4184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3292 ( 4456 PWs) bands (ev): -28.6946 -28.6946 -28.6945 -28.6945 -10.0718 -10.0718 -10.0665 -10.0665 -9.7206 -9.7206 -9.7150 -9.7150 -9.6794 -9.6794 -9.6739 -9.6739 0.4922 0.4922 0.5028 0.5028 5.4287 5.4287 5.5417 5.5417 5.9190 5.9190 6.1055 6.1055 6.2991 6.2991 6.4113 6.4113 7.1296 7.1296 7.3334 7.3334 7.6874 7.6874 7.8489 7.8489 8.0668 8.0668 8.1659 8.1659 9.7310 9.7310 9.8623 9.8623 11.2183 11.2183 11.4397 11.4397 13.6415 13.6415 13.7450 13.7450 14.7278 14.7278 14.9042 14.9042 15.3603 15.3607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4466 PWs) bands (ev): -28.7064 -28.7064 -28.6819 -28.6819 -10.1285 -10.1276 -10.0487 -10.0479 -9.7736 -9.7729 -9.7138 -9.7133 -9.6560 -9.6559 -9.6188 -9.6178 0.5513 0.5609 0.6361 0.6410 5.4364 5.4831 5.7938 5.8190 6.0713 6.0967 6.1681 6.2021 6.2985 6.3314 6.5438 6.7453 7.0374 7.1404 7.4093 7.4419 7.5164 7.5668 7.6178 7.7180 7.9713 7.9949 8.1123 8.1394 8.7509 9.0168 9.6782 9.8166 9.8397 10.0610 10.7639 10.9183 13.2464 13.3701 14.1185 14.2589 14.6816 14.7696 15.1101 15.2150 15.5667 15.6362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1646 ( 4455 PWs) bands (ev): -28.7028 -28.7028 -28.6855 -28.6855 -10.1079 -10.1070 -10.0523 -10.0514 -9.7615 -9.7608 -9.7069 -9.7063 -9.6640 -9.6637 -9.6493 -9.6482 0.5788 0.5864 0.6415 0.6442 5.4285 5.4682 5.7268 5.7286 6.0193 6.0268 6.1702 6.2332 6.2467 6.2918 6.3648 6.5940 7.0236 7.0949 7.3606 7.4361 7.5200 7.5827 7.7125 7.7767 7.8688 7.9770 8.0261 8.0500 9.0171 9.1663 9.6903 9.7925 10.3651 10.5011 11.2078 11.3135 13.3662 13.4806 13.9563 14.0139 14.7273 14.8684 14.9438 14.9956 15.5532 15.5551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3292 ( 4440 PWs) bands (ev): -28.6942 -28.6942 -28.6941 -28.6941 -10.0732 -10.0732 -10.0682 -10.0682 -9.7205 -9.7205 -9.7176 -9.7176 -9.6843 -9.6843 -9.6778 -9.6778 0.6214 0.6214 0.6354 0.6354 5.4558 5.4558 5.5943 5.5943 5.9843 5.9843 6.1853 6.1853 6.2173 6.2173 6.4005 6.4005 7.0363 7.0363 7.3991 7.3991 7.5541 7.5541 7.7805 7.7805 7.8898 7.8898 7.9932 7.9932 9.3665 9.3665 9.5274 9.5274 11.2621 11.2621 11.5117 11.5117 13.6858 13.6858 13.7124 13.7124 14.7280 14.7280 14.9410 14.9411 15.4164 15.4166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4451 PWs) bands (ev): -28.7063 -28.7063 -28.6818 -28.6818 -10.1283 -10.1269 -10.0492 -10.0478 -9.7735 -9.7720 -9.7154 -9.7151 -9.6573 -9.6572 -9.6202 -9.6189 0.5598 0.5771 0.6753 0.6920 5.5518 5.6678 5.8343 5.8736 5.9639 6.1582 6.2304 6.2340 6.3093 6.3714 6.5529 6.7267 6.8821 6.9662 7.3571 7.4979 7.5169 7.5811 7.6560 7.8071 7.8442 7.9011 8.1347 8.1852 8.3588 8.3825 9.5363 9.7792 9.9558 10.1258 10.7646 10.8041 13.9014 14.0416 14.2422 14.4424 14.6258 14.6278 15.1722 15.3433 15.5467 15.5696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1646 ( 4435 PWs) bands (ev): -28.7027 -28.7027 -28.6854 -28.6854 -10.1079 -10.1065 -10.0527 -10.0512 -9.7611 -9.7596 -9.7077 -9.7072 -9.6654 -9.6652 -9.6512 -9.6500 0.5927 0.6055 0.6772 0.6888 5.5138 5.5984 5.8096 5.8125 5.9656 6.0414 6.1760 6.1842 6.2919 6.3139 6.4699 6.5924 6.8834 6.9300 7.3852 7.4624 7.5628 7.5628 7.6619 7.7738 7.9045 7.9201 8.0443 8.1431 8.5204 8.5706 9.5078 9.6025 10.5174 10.5786 11.1471 11.2091 13.8779 14.0661 14.2046 14.2445 14.6228 14.6720 15.0220 15.1866 15.6501 15.6607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3292 ( 4442 PWs) bands (ev): -28.6941 -28.6941 -28.6940 -28.6940 -10.0744 -10.0744 -10.0672 -10.0672 -9.7193 -9.7193 -9.7136 -9.7136 -9.6908 -9.6908 -9.6800 -9.6800 0.6459 0.6459 0.6666 0.6666 5.4893 5.4893 5.7484 5.7484 5.9676 5.9676 6.1196 6.1196 6.2843 6.2843 6.4555 6.4555 6.8969 6.8969 7.4257 7.4257 7.6161 7.6161 7.6567 7.6567 7.9322 7.9322 8.0653 8.0653 8.9170 8.9170 9.1575 9.1575 11.3046 11.3046 11.5939 11.5939 13.7643 13.7643 13.8140 13.8140 15.1503 15.1503 15.1852 15.1853 15.4024 15.4025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.6686 ev ! total energy = -342.80421332 Ry Harris-Foulkes estimate = -342.80421332 Ry estimated scf accuracy < 1.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -45.80969228 Ry hartree contribution = 58.10150295 Ry xc contribution = -94.16650957 Ry ewald contribution = -260.92943967 Ry smearing contrib. (-TS) = -0.00007475 Ry convergence has been achieved in 13 iterations Writing output data file CaBiAu.save init_run : 7.70s CPU 20.03s WALL ( 1 calls) electrons : 170.52s CPU 173.81s WALL ( 1 calls) Called by init_run: wfcinit : 2.96s CPU 4.19s WALL ( 1 calls) potinit : 0.40s CPU 1.48s WALL ( 1 calls) Called by electrons: c_bands : 148.48s CPU 149.89s WALL ( 14 calls) sum_band : 16.00s CPU 16.49s WALL ( 14 calls) v_of_rho : 0.39s CPU 1.17s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.37s CPU 0.77s WALL ( 14 calls) newd : 5.53s CPU 5.67s WALL ( 14 calls) mix_rho : 0.41s CPU 1.14s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.27s WALL ( 696 calls) cegterg : 144.58s CPU 145.74s WALL ( 336 calls) Called by sum_band: sum_band:bec : 1.52s CPU 1.62s WALL ( 336 calls) addusdens : 2.23s CPU 2.23s WALL ( 14 calls) Called by *egterg: h_psi : 63.61s CPU 65.52s WALL ( 2160 calls) s_psi : 7.35s CPU 7.40s WALL ( 2160 calls) g_psi : 0.11s CPU 0.16s WALL ( 1800 calls) cdiaghg : 52.30s CPU 52.34s WALL ( 2112 calls) cegterg:over : 10.34s CPU 9.94s WALL ( 1800 calls) cegterg:upda : 2.19s CPU 2.73s WALL ( 1800 calls) cegterg:last : 1.10s CPU 1.23s WALL ( 372 calls) Called by h_psi: h_psi:vloc : 48.40s CPU 49.44s WALL ( 2160 calls) h_psi:vnl : 15.14s CPU 15.90s WALL ( 2160 calls) add_vuspsi : 5.60s CPU 6.15s WALL ( 2160 calls) General routines calbec : 12.48s CPU 12.56s WALL ( 2496 calls) fft : 0.81s CPU 1.73s WALL ( 428 calls) ffts : 0.03s CPU 0.07s WALL ( 112 calls) fftw : 52.93s CPU 53.51s WALL ( 298772 calls) interpolate : 0.13s CPU 0.16s WALL ( 112 calls) Parallel routines fft_scatter : 32.93s CPU 32.73s WALL ( 299312 calls) PWSCF : 3m 7.50s CPU 3m48.22s WALL This run was terminated on: 1:58:17 15Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=