Program PWSCF v.5.1.1 starts on 24Aug2015 at 11: 3:54 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Po.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 72 38 10 2831 1088 163 Max 73 39 11 2838 1111 169 Sum 3481 1867 517 135995 52873 7991 bravais-lattice index = 14 lattice parameter (alat) = 8.9060 a.u. unit-cell volume = 499.5017 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 85.0000 Ry charge density cutoff = 639.0000 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)= 8.906027 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 Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Po read from file: /home/autes/Pseudo/Po.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: b83a330bf4f76001f5723c9cad49035a Pseudo is Ultrasoft + core correction, Zval = 16.0 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Po 16.00 210.00000 Po( 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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: 135995 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 52873 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 290, 36) NL pseudopotentials 0.15 Mb ( 145, 68) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2838) G-vector shells 0.01 Mb ( 761) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 290, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.07 Mb ( 68, 2, 36) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 27.99564, renormalised to 28.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 63.9 secs per-process dynamical memory: 45.4 Mb Self-consistent Calculation iteration # 1 ecut= 85.00 Ry beta=0.30 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 = 1.47E-04, avg # of iterations = 4.4 total cpu time spent up to now is 90.8 secs total energy = -295.35924342 Ry Harris-Foulkes estimate = -295.37540345 Ry estimated scf accuracy < 0.04217529 Ry iteration # 2 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 100.0 secs total energy = -295.36054814 Ry Harris-Foulkes estimate = -295.36308273 Ry estimated scf accuracy < 0.00823266 Ry iteration # 3 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 3.5 total cpu time spent up to now is 111.1 secs total energy = -295.36205841 Ry Harris-Foulkes estimate = -295.36233569 Ry estimated scf accuracy < 0.00153297 Ry iteration # 4 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.47E-06, avg # of iterations = 2.9 total cpu time spent up to now is 121.8 secs total energy = -295.36227252 Ry Harris-Foulkes estimate = -295.36234816 Ry estimated scf accuracy < 0.00032235 Ry iteration # 5 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 3.2 total cpu time spent up to now is 132.2 secs total energy = -295.36234357 Ry Harris-Foulkes estimate = -295.36234930 Ry estimated scf accuracy < 0.00002558 Ry iteration # 6 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.14E-08, avg # of iterations = 4.8 total cpu time spent up to now is 144.7 secs total energy = -295.36235489 Ry Harris-Foulkes estimate = -295.36235442 Ry estimated scf accuracy < 0.00000115 Ry iteration # 7 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-09, avg # of iterations = 3.8 total cpu time spent up to now is 156.9 secs total energy = -295.36235455 Ry Harris-Foulkes estimate = -295.36235553 Ry estimated scf accuracy < 0.00000169 Ry iteration # 8 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 168.1 secs total energy = -295.36235505 Ry Harris-Foulkes estimate = -295.36235521 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 85.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.5 total cpu time spent up to now is 177.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6615 PWs) bands (ev): -22.9963 -22.9963 -22.9963 -22.9963 -19.5809 -19.5809 -19.5699 -19.5699 -19.5699 -19.5699 -5.9037 -5.9037 -1.9894 -1.9894 -1.9894 -1.9894 -1.4805 -1.4805 -1.2516 -1.2516 -1.2516 -1.2516 4.8809 4.8809 6.3426 6.3426 7.5351 7.5351 7.5351 7.5351 10.9377 10.9377 11.2656 11.2656 11.2656 11.2656 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 0.5000 0.5000 0.5000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 6603 PWs) bands (ev): -22.9963 -22.9962 -22.9962 -22.9962 -19.5806 -19.5806 -19.5699 -19.5699 -19.5697 -19.5694 -5.8483 -5.8483 -1.9958 -1.9771 -1.9628 -1.9628 -1.4536 -1.4536 -1.2550 -1.2475 -1.2475 -1.2337 4.2960 4.2960 5.8593 5.8593 7.3208 7.3330 8.0071 8.0071 11.1355 11.1355 11.3014 11.3014 11.5343 11.5632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 6594 PWs) bands (ev): -22.9962 -22.9960 -22.9958 -22.9958 -19.5800 -19.5800 -19.5700 -19.5700 -19.5690 -19.5686 -5.7209 -5.7209 -1.9924 -1.9692 -1.8923 -1.8923 -1.3966 -1.3966 -1.2400 -1.2135 -1.2039 -1.2039 3.1123 3.1123 5.4046 5.4046 6.9402 6.9529 8.0964 8.0964 11.5544 11.5544 11.8554 11.8886 12.2542 12.2542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 6610 PWs) bands (ev): -22.9961 -22.9960 -22.9956 -22.9956 -19.5796 -19.5796 -19.5701 -19.5701 -19.5683 -19.5681 -5.6160 -5.6160 -1.9823 -1.9721 -1.8260 -1.8260 -1.3725 -1.3725 -1.2172 -1.2054 -1.0888 -1.0888 2.2351 2.2351 5.1589 5.1589 6.6928 6.6979 7.9593 7.9593 11.6322 11.6322 11.8475 11.8592 13.3688 13.3688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 6603 PWs) bands (ev): -22.9963 -22.9962 -22.9962 -22.9962 -19.5806 -19.5806 -19.5699 -19.5699 -19.5697 -19.5694 -5.8483 -5.8483 -1.9958 -1.9771 -1.9628 -1.9628 -1.4536 -1.4536 -1.2550 -1.2475 -1.2475 -1.2337 4.2960 4.2960 5.8593 5.8593 7.3208 7.3330 8.0071 8.0071 11.1355 11.1355 11.3014 11.3014 11.5343 11.5632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 6595 PWs) bands (ev): -22.9962 -22.9962 -22.9961 -22.9961 -19.5805 -19.5805 -19.5698 -19.5698 -19.5695 -19.5695 -5.8299 -5.8299 -1.9826 -1.9826 -1.9569 -1.9569 -1.4439 -1.4439 -1.2579 -1.2579 -1.2312 -1.2312 4.2079 4.2079 5.6894 5.6894 6.9371 6.9371 8.5658 8.5658 10.3413 10.3413 11.8656 11.8656 11.9377 11.9377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 6592 PWs) bands (ev): -22.9962 -22.9961 -22.9959 -22.9958 -19.5801 -19.5800 -19.5698 -19.5697 -19.5692 -19.5688 -5.7268 -5.7262 -1.9837 -1.9593 -1.9271 -1.8870 -1.3962 -1.3888 -1.2511 -1.2469 -1.2010 -1.1987 3.2712 3.4754 5.0053 5.4280 6.4426 6.4914 8.8139 9.1123 10.4110 10.4848 12.0631 12.2587 12.4658 12.4972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 6606 PWs) bands (ev): -22.9961 -22.9960 -22.9956 -22.9956 -19.5796 -19.5795 -19.5699 -19.5698 -19.5685 -19.5683 -5.6146 -5.6131 -1.9761 -1.9565 -1.8769 -1.8001 -1.3613 -1.3558 -1.2229 -1.2198 -1.1284 -1.0883 2.3482 2.6150 4.5541 5.1560 6.0393 6.1679 8.7302 9.0473 11.0648 11.2002 12.2869 12.3400 12.7270 12.7363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 6624 PWs) bands (ev): -22.9960 -22.9960 -22.9955 -22.9955 -19.5795 -19.5794 -19.5699 -19.5698 -19.5682 -19.5682 -5.5796 -5.5776 -1.9660 -1.9652 -1.8605 -1.7695 -1.3589 -1.3518 -1.2135 -1.2087 -1.0833 -1.0220 2.0519 2.3471 4.3696 5.0509 5.9689 6.1518 8.6761 9.0035 11.3190 11.3235 12.1588 12.1752 13.4648 13.7028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 6598 PWs) bands (ev): -22.9961 -22.9960 -22.9957 -22.9957 -19.5798 -19.5797 -19.5699 -19.5698 -19.5687 -19.5684 -5.6493 -5.6479 -1.9776 -1.9612 -1.8951 -1.8212 -1.3737 -1.3611 -1.2299 -1.2162 -1.1778 -1.1217 2.5881 2.9147 4.4961 5.2295 6.2339 6.4410 8.7076 9.0666 11.4250 11.5301 11.9248 11.9643 12.3854 12.4503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 6609 PWs) bands (ev): -22.9963 -22.9961 -22.9960 -22.9959 -19.5803 -19.5802 -19.5699 -19.5699 -19.5694 -19.5690 -5.7691 -5.7685 -1.9889 -1.9672 -1.9434 -1.9078 -1.4199 -1.4081 -1.2497 -1.2393 -1.2370 -1.2063 3.5287 3.7925 5.0697 5.6722 6.7296 6.8981 8.5007 8.8029 10.9853 11.0469 11.5320 11.5525 12.0990 12.1176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 6594 PWs) bands (ev): -22.9962 -22.9960 -22.9958 -22.9958 -19.5800 -19.5800 -19.5700 -19.5700 -19.5690 -19.5686 -5.7209 -5.7209 -1.9924 -1.9692 -1.8923 -1.8923 -1.3966 -1.3966 -1.2400 -1.2135 -1.2039 -1.2039 3.1123 3.1123 5.4046 5.4046 6.9402 6.9529 8.0964 8.0964 11.5544 11.5544 11.8554 11.8886 12.2542 12.2542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 6592 PWs) bands (ev): -22.9962 -22.9961 -22.9959 -22.9958 -19.5801 -19.5800 -19.5698 -19.5697 -19.5692 -19.5688 -5.7268 -5.7262 -1.9837 -1.9593 -1.9271 -1.8870 -1.3962 -1.3888 -1.2511 -1.2469 -1.2010 -1.1987 3.2712 3.4754 5.0053 5.4280 6.4426 6.4914 8.8139 9.1123 10.4110 10.4848 12.0631 12.2587 12.4658 12.4972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 6586 PWs) bands (ev): -22.9961 -22.9961 -22.9957 -22.9957 -19.5798 -19.5798 -19.5695 -19.5695 -19.5689 -19.5689 -5.6609 -5.6609 -1.9599 -1.9599 -1.8796 -1.8796 -1.3534 -1.3534 -1.2554 -1.2554 -1.1698 -1.1698 3.0754 3.0754 4.8836 4.8836 6.0290 6.0290 9.3858 9.3858 9.5365 9.5365 12.8909 12.8909 13.6120 13.6121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 6632 PWs) bands (ev): -22.9960 -22.9959 -22.9956 -22.9955 -19.5795 -19.5794 -19.5694 -19.5693 -19.5686 -19.5685 -5.5733 -5.5718 -1.9595 -1.9348 -1.8775 -1.7921 -1.3305 -1.3113 -1.2527 -1.2234 -1.1110 -1.0761 2.3786 2.7126 4.1751 4.8147 5.5375 5.6677 9.2474 9.3368 9.8642 10.2143 12.7011 12.7721 13.7991 13.8212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 6604 PWs) bands (ev): -22.9959 -22.9958 -22.9956 -22.9953 -19.5793 -19.5791 -19.5696 -19.5692 -19.5685 -19.5683 -5.5304 -5.5275 -1.9546 -1.9257 -1.8864 -1.7387 -1.3301 -1.3137 -1.2250 -1.2065 -1.0615 -0.9756 2.0083 2.6454 3.5355 4.6491 5.3317 5.6000 9.2372 9.4044 10.9271 11.6463 12.5922 12.9727 13.4414 13.4635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 6603 PWs) bands (ev): -22.9960 -22.9958 -22.9956 -22.9955 -19.5794 -19.5792 -19.5698 -19.5693 -19.5686 -19.5682 -5.5646 -5.5618 -1.9534 -1.9464 -1.8939 -1.7540 -1.3369 -1.3364 -1.2181 -1.2091 -1.1102 -1.0115 2.1536 2.8794 3.4954 4.7006 5.6515 5.9165 9.2550 9.5895 11.4172 11.9222 12.3270 12.6868 12.8125 12.8282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 6598 PWs) bands (ev): -22.9961 -22.9960 -22.9957 -22.9957 -19.5798 -19.5797 -19.5699 -19.5698 -19.5687 -19.5684 -5.6493 -5.6479 -1.9776 -1.9612 -1.8951 -1.8212 -1.3737 -1.3611 -1.2299 -1.2162 -1.1778 -1.1217 2.5881 2.9147 4.4961 5.2295 6.2339 6.4410 8.7076 9.0666 11.4250 11.5301 11.9248 11.9643 12.3854 12.4503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 6610 PWs) bands (ev): -22.9961 -22.9960 -22.9956 -22.9956 -19.5796 -19.5796 -19.5701 -19.5701 -19.5683 -19.5681 -5.6160 -5.6160 -1.9823 -1.9721 -1.8260 -1.8260 -1.3725 -1.3725 -1.2172 -1.2054 -1.0888 -1.0888 2.2351 2.2351 5.1589 5.1589 6.6928 6.6979 7.9593 7.9593 11.6322 11.6322 11.8475 11.8592 13.3688 13.3688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6606 PWs) bands (ev): -22.9961 -22.9960 -22.9956 -22.9956 -19.5796 -19.5795 -19.5699 -19.5698 -19.5685 -19.5683 -5.6146 -5.6131 -1.9761 -1.9565 -1.8769 -1.8001 -1.3613 -1.3558 -1.2229 -1.2198 -1.1284 -1.0883 2.3482 2.6150 4.5541 5.1560 6.0393 6.1679 8.7302 9.0473 11.0648 11.2002 12.2869 12.3400 12.7270 12.7363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 6632 PWs) bands (ev): -22.9960 -22.9959 -22.9956 -22.9955 -19.5795 -19.5794 -19.5694 -19.5693 -19.5686 -19.5685 -5.5733 -5.5718 -1.9595 -1.9348 -1.8775 -1.7921 -1.3305 -1.3113 -1.2527 -1.2234 -1.1110 -1.0761 2.3786 2.7126 4.1751 4.8147 5.5375 5.6677 9.2474 9.3368 9.8642 10.2143 12.7011 12.7721 13.7991 13.8212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 6634 PWs) bands (ev): -22.9959 -22.9959 -22.9954 -22.9954 -19.5793 -19.5793 -19.5692 -19.5692 -19.5684 -19.5684 -5.5229 -5.5229 -1.9421 -1.9421 -1.8084 -1.8084 -1.3011 -1.3011 -1.2306 -1.2306 -1.0492 -1.0492 2.2699 2.2699 4.3846 4.3846 5.4819 5.4819 9.0239 9.0239 9.2723 9.2723 14.0086 14.0086 15.3672 15.3673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 6601 PWs) bands (ev): -22.9959 -22.9958 -22.9955 -22.9953 -19.5793 -19.5792 -19.5693 -19.5689 -19.5685 -19.5683 -5.5046 -5.5026 -1.9478 -1.9243 -1.8530 -1.7507 -1.3165 -1.2759 -1.2471 -1.2064 -1.0374 -0.9826 2.0118 2.3997 3.8319 4.5465 5.2052 5.3644 9.1338 9.1364 9.6867 10.0708 13.7170 14.0215 14.5820 14.9799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 6604 PWs) bands (ev): -22.9959 -22.9958 -22.9956 -22.9953 -19.5793 -19.5791 -19.5696 -19.5692 -19.5685 -19.5683 -5.5304 -5.5275 -1.9546 -1.9257 -1.8864 -1.7387 -1.3301 -1.3137 -1.2250 -1.2065 -1.0615 -0.9756 2.0083 2.6454 3.5355 4.6491 5.3317 5.6000 9.2372 9.4044 10.9271 11.6463 12.5922 12.9727 13.4414 13.4635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 6624 PWs) bands (ev): -22.9960 -22.9960 -22.9955 -22.9955 -19.5795 -19.5794 -19.5699 -19.5698 -19.5682 -19.5682 -5.5796 -5.5776 -1.9660 -1.9652 -1.8605 -1.7695 -1.3589 -1.3518 -1.2135 -1.2087 -1.0833 -1.0220 2.0519 2.3471 4.3696 5.0509 5.9689 6.1518 8.6761 9.0035 11.3190 11.3235 12.1588 12.1752 13.4648 13.7028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 6592 PWs) bands (ev): -22.9962 -22.9961 -22.9959 -22.9958 -19.5801 -19.5800 -19.5698 -19.5697 -19.5692 -19.5688 -5.7268 -5.7262 -1.9837 -1.9593 -1.9271 -1.8870 -1.3962 -1.3888 -1.2511 -1.2469 -1.2010 -1.1987 3.2712 3.4754 5.0053 5.4280 6.4426 6.4914 8.8139 9.1123 10.4110 10.4848 12.0631 12.2587 12.4658 12.4972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 6609 PWs) bands (ev): -22.9963 -22.9961 -22.9960 -22.9959 -19.5803 -19.5802 -19.5699 -19.5699 -19.5694 -19.5690 -5.7691 -5.7685 -1.9889 -1.9672 -1.9434 -1.9078 -1.4199 -1.4081 -1.2497 -1.2393 -1.2370 -1.2063 3.5287 3.7925 5.0697 5.6722 6.7296 6.8981 8.5007 8.8029 10.9853 11.0469 11.5320 11.5525 12.0990 12.1176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 6620 PWs) bands (ev): -22.9961 -22.9960 -22.9957 -22.9956 -19.5797 -19.5796 -19.5697 -19.5695 -19.5688 -19.5685 -5.6313 -5.6297 -1.9688 -1.9467 -1.9051 -1.8156 -1.3529 -1.3475 -1.2437 -1.2294 -1.1635 -1.1183 2.6269 3.0473 4.2471 5.1044 5.7442 6.1178 9.2515 9.8525 10.4125 10.5283 11.8492 11.9806 13.0169 13.3642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 6605 PWs) bands (ev): -22.9959 -22.9959 -22.9956 -22.9954 -19.5794 -19.5792 -19.5697 -19.5694 -19.5685 -19.5683 -5.5539 -5.5512 -1.9546 -1.9425 -1.8863 -1.7509 -1.3385 -1.3259 -1.2232 -1.2107 -1.0865 -1.0040 2.0974 2.6648 3.7470 4.8186 5.3386 5.7476 9.3855 9.9834 10.9924 11.1531 11.9233 12.2984 13.4532 13.7350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 6606 PWs) bands (ev): -22.9961 -22.9960 -22.9956 -22.9956 -19.5796 -19.5795 -19.5699 -19.5698 -19.5685 -19.5683 -5.6146 -5.6131 -1.9761 -1.9565 -1.8769 -1.8001 -1.3613 -1.3558 -1.2229 -1.2198 -1.1284 -1.0883 2.3482 2.6150 4.5541 5.1560 6.0393 6.1679 8.7302 9.0473 11.0648 11.2002 12.2869 12.3400 12.7270 12.7363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 6598 PWs) bands (ev): -22.9961 -22.9960 -22.9957 -22.9957 -19.5798 -19.5797 -19.5699 -19.5698 -19.5687 -19.5684 -5.6493 -5.6479 -1.9776 -1.9612 -1.8951 -1.8212 -1.3737 -1.3611 -1.2299 -1.2162 -1.1778 -1.1217 2.5881 2.9147 4.4961 5.2295 6.2339 6.4410 8.7076 9.0666 11.4250 11.5301 11.9248 11.9643 12.3854 12.4503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 6620 PWs) bands (ev): -22.9961 -22.9960 -22.9957 -22.9956 -19.5797 -19.5796 -19.5697 -19.5695 -19.5688 -19.5685 -5.6313 -5.6297 -1.9688 -1.9467 -1.9051 -1.8156 -1.3529 -1.3475 -1.2437 -1.2294 -1.1635 -1.1183 2.6269 3.0473 4.2471 5.1044 5.7442 6.1178 9.2515 9.8525 10.4125 10.5283 11.8492 11.9806 13.0169 13.3642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 6632 PWs) bands (ev): -22.9960 -22.9959 -22.9956 -22.9955 -19.5795 -19.5794 -19.5694 -19.5693 -19.5686 -19.5685 -5.5733 -5.5718 -1.9595 -1.9348 -1.8775 -1.7921 -1.3305 -1.3113 -1.2527 -1.2234 -1.1110 -1.0761 2.3786 2.7126 4.1751 4.8147 5.5375 5.6677 9.2474 9.3368 9.8642 10.2143 12.7011 12.7721 13.7991 13.8212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 6622 PWs) bands (ev): -22.9959 -22.9958 -22.9956 -22.9953 -19.5793 -19.5792 -19.5694 -19.5690 -19.5685 -19.5684 -5.5203 -5.5177 -1.9476 -1.9239 -1.8779 -1.7457 -1.3245 -1.2805 -1.2501 -1.2072 -1.0570 -0.9895 2.0605 2.5906 3.7270 4.6549 5.0782 5.3173 9.4971 9.9791 10.0223 10.3113 12.6375 12.6842 14.1233 14.5737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 6643 PWs) bands (ev): -22.9959 -22.9957 -22.9957 -22.9953 -19.5792 -19.5791 -19.5694 -19.5688 -19.5687 -19.5684 -5.5120 -5.5087 -1.9415 -1.9174 -1.8998 -1.7253 -1.3287 -1.2904 -1.2308 -1.2041 -1.0436 -0.9513 1.9671 2.8190 3.2549 4.6425 4.9009 5.2742 9.6813 10.2882 11.0563 11.7197 12.0385 12.2361 13.0943 13.1896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 6605 PWs) bands (ev): -22.9959 -22.9959 -22.9956 -22.9954 -19.5794 -19.5792 -19.5697 -19.5694 -19.5685 -19.5683 -5.5539 -5.5512 -1.9546 -1.9425 -1.8863 -1.7509 -1.3385 -1.3259 -1.2232 -1.2107 -1.0865 -1.0040 2.0974 2.6648 3.7470 4.8186 5.3386 5.7476 9.3855 9.9834 10.9924 11.1531 11.9233 12.2984 13.4532 13.7350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 6624 PWs) bands (ev): -22.9960 -22.9960 -22.9955 -22.9955 -19.5795 -19.5794 -19.5699 -19.5698 -19.5682 -19.5682 -5.5796 -5.5776 -1.9660 -1.9652 -1.8605 -1.7695 -1.3589 -1.3518 -1.2135 -1.2087 -1.0833 -1.0220 2.0519 2.3471 4.3696 5.0509 5.9689 6.1518 8.6761 9.0035 11.3190 11.3235 12.1588 12.1752 13.4648 13.7028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 6605 PWs) bands (ev): -22.9959 -22.9959 -22.9956 -22.9954 -19.5794 -19.5792 -19.5697 -19.5694 -19.5685 -19.5683 -5.5539 -5.5512 -1.9546 -1.9425 -1.8863 -1.7509 -1.3385 -1.3259 -1.2232 -1.2107 -1.0865 -1.0040 2.0974 2.6648 3.7470 4.8186 5.3386 5.7476 9.3855 9.9834 10.9924 11.1531 11.9233 12.2984 13.4532 13.7350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 6622 PWs) bands (ev): -22.9959 -22.9958 -22.9956 -22.9953 -19.5793 -19.5792 -19.5694 -19.5690 -19.5685 -19.5684 -5.5203 -5.5177 -1.9476 -1.9239 -1.8779 -1.7457 -1.3245 -1.2805 -1.2501 -1.2072 -1.0570 -0.9895 2.0605 2.5906 3.7270 4.6549 5.0782 5.3173 9.4971 9.9791 10.0223 10.3113 12.6375 12.6842 14.1233 14.5737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 6601 PWs) bands (ev): -22.9959 -22.9958 -22.9955 -22.9953 -19.5793 -19.5792 -19.5693 -19.5689 -19.5685 -19.5683 -5.5046 -5.5026 -1.9478 -1.9243 -1.8530 -1.7507 -1.3165 -1.2759 -1.2471 -1.2064 -1.0374 -0.9826 2.0118 2.3997 3.8319 4.5465 5.2052 5.3644 9.1338 9.1364 9.6867 10.0708 13.7170 14.0215 14.5820 14.9799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 6604 PWs) bands (ev): -22.9959 -22.9958 -22.9956 -22.9953 -19.5793 -19.5791 -19.5696 -19.5692 -19.5685 -19.5683 -5.5304 -5.5275 -1.9546 -1.9257 -1.8864 -1.7387 -1.3301 -1.3137 -1.2250 -1.2065 -1.0615 -0.9756 2.0083 2.6454 3.5355 4.6491 5.3317 5.6000 9.2372 9.4044 10.9271 11.6463 12.5922 12.9727 13.4414 13.4635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 6605 PWs) bands (ev): -22.9959 -22.9959 -22.9956 -22.9954 -19.5794 -19.5792 -19.5697 -19.5694 -19.5685 -19.5683 -5.5539 -5.5512 -1.9546 -1.9425 -1.8863 -1.7509 -1.3385 -1.3259 -1.2232 -1.2107 -1.0865 -1.0040 2.0974 2.6648 3.7470 4.8186 5.3386 5.7476 9.3855 9.9834 10.9924 11.1531 11.9233 12.2984 13.4532 13.7350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 6603 PWs) bands (ev): -22.9960 -22.9958 -22.9956 -22.9955 -19.5794 -19.5792 -19.5698 -19.5693 -19.5686 -19.5682 -5.5646 -5.5618 -1.9534 -1.9464 -1.8939 -1.7540 -1.3369 -1.3364 -1.2181 -1.2091 -1.1102 -1.0115 2.1536 2.8794 3.4954 4.7006 5.6515 5.9165 9.2550 9.5895 11.4172 11.9222 12.3270 12.6868 12.8125 12.8282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 6643 PWs) bands (ev): -22.9959 -22.9957 -22.9957 -22.9953 -19.5792 -19.5791 -19.5694 -19.5688 -19.5687 -19.5684 -5.5120 -5.5087 -1.9415 -1.9174 -1.8998 -1.7253 -1.3287 -1.2904 -1.2308 -1.2041 -1.0436 -0.9513 1.9671 2.8190 3.2549 4.6425 4.9009 5.2742 9.6813 10.2882 11.0563 11.7197 12.0385 12.2361 13.0943 13.1896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5351 ev ! total energy = -295.36235514 Ry Harris-Foulkes estimate = -295.36235512 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -133.42992561 Ry hartree contribution = 82.80972799 Ry xc contribution = -74.68385575 Ry ewald contribution = -170.05829368 Ry smearing contrib. (-TS) = -0.00000808 Ry convergence has been achieved in 9 iterations Writing output data file CdPo.save init_run : 8.33s CPU 24.69s WALL ( 1 calls) electrons : 111.00s CPU 114.48s WALL ( 1 calls) Called by init_run: wfcinit : 2.99s CPU 4.01s WALL ( 1 calls) potinit : 0.67s CPU 2.53s WALL ( 1 calls) Called by electrons: c_bands : 91.62s CPU 92.31s WALL ( 10 calls) sum_band : 15.88s CPU 16.46s WALL ( 10 calls) v_of_rho : 0.46s CPU 1.64s WALL ( 10 calls) v_h : 0.12s CPU 0.20s WALL ( 10 calls) v_xc : 0.34s CPU 1.15s WALL ( 10 calls) newd : 2.77s CPU 3.20s WALL ( 10 calls) mix_rho : 0.59s CPU 1.70s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.30s WALL ( 924 calls) cegterg : 88.22s CPU 88.66s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.39s CPU 0.62s WALL ( 440 calls) addusdens : 1.49s CPU 1.55s WALL ( 10 calls) Called by *egterg: h_psi : 64.41s CPU 65.76s WALL ( 1992 calls) s_psi : 2.60s CPU 2.71s WALL ( 1992 calls) g_psi : 0.11s CPU 0.12s WALL ( 1508 calls) cdiaghg : 11.79s CPU 11.78s WALL ( 1904 calls) cegterg:over : 5.00s CPU 4.51s WALL ( 1508 calls) cegterg:upda : 0.87s CPU 1.44s WALL ( 1508 calls) cegterg:last : 0.39s CPU 0.55s WALL ( 440 calls) Called by h_psi: h_psi:vloc : 59.16s CPU 59.77s WALL ( 1992 calls) h_psi:vnl : 5.15s CPU 5.82s WALL ( 1992 calls) add_vuspsi : 1.34s CPU 2.14s WALL ( 1992 calls) General routines calbec : 5.05s CPU 4.65s WALL ( 2432 calls) fft : 1.17s CPU 2.28s WALL ( 304 calls) ffts : 0.09s CPU 0.09s WALL ( 80 calls) fftw : 65.54s CPU 65.91s WALL ( 209400 calls) interpolate : 0.38s CPU 0.39s WALL ( 80 calls) Parallel routines fft_scatter : 36.29s CPU 36.81s WALL ( 209784 calls) PWSCF : 2m 7.55s CPU 3m 4.79s WALL This run was terminated on: 11: 6:55 24Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=