Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 40 40 11 1007 1007 158 Max 42 42 12 1011 1011 162 Sum 1453 1453 421 36325 36325 5769 bravais-lattice index = 14 lattice parameter (alat) = 8.1083 a.u. unit-cell volume = 376.9409 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.108293 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) Zr 4.00 91.22400 Zr( 1.00) Sb 5.00 121.76000 Sb( 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: 36325 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 264, 34) NL pseudopotentials 0.17 Mb ( 132, 84) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1008) G-vector shells 0.00 Mb ( 303) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 264, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.09 Mb ( 84, 2, 34) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 25.99696, renormalised to 26.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.18E-04, avg # of iterations = 1.2 total cpu time spent up to now is 11.9 secs total energy = -310.60683337 Ry Harris-Foulkes estimate = -310.77580679 Ry estimated scf accuracy < 0.24273999 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-04, avg # of iterations = 3.5 total cpu time spent up to now is 16.8 secs total energy = -310.04726838 Ry Harris-Foulkes estimate = -310.99269926 Ry estimated scf accuracy < 7.57867140 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-04, avg # of iterations = 3.8 total cpu time spent up to now is 22.1 secs total energy = -310.65173016 Ry Harris-Foulkes estimate = -310.73858245 Ry estimated scf accuracy < 0.71387757 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.0 secs total energy = -310.68084343 Ry Harris-Foulkes estimate = -310.68742792 Ry estimated scf accuracy < 0.05840346 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 29.3 secs total energy = -310.67927114 Ry Harris-Foulkes estimate = -310.68241100 Ry estimated scf accuracy < 0.02513246 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-05, avg # of iterations = 1.6 total cpu time spent up to now is 32.9 secs total energy = -310.68061212 Ry Harris-Foulkes estimate = -310.68079882 Ry estimated scf accuracy < 0.00161592 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-06, avg # of iterations = 4.3 total cpu time spent up to now is 38.1 secs total energy = -310.68110271 Ry Harris-Foulkes estimate = -310.68112493 Ry estimated scf accuracy < 0.00018964 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-07, avg # of iterations = 2.2 total cpu time spent up to now is 42.1 secs total energy = -310.68110468 Ry Harris-Foulkes estimate = -310.68112071 Ry estimated scf accuracy < 0.00007309 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 1.3 total cpu time spent up to now is 45.5 secs total energy = -310.68111298 Ry Harris-Foulkes estimate = -310.68111323 Ry estimated scf accuracy < 0.00000225 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-09, avg # of iterations = 4.2 total cpu time spent up to now is 50.9 secs total energy = -310.68111377 Ry Harris-Foulkes estimate = -310.68111386 Ry estimated scf accuracy < 0.00000083 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 54.1 secs total energy = -310.68111377 Ry Harris-Foulkes estimate = -310.68111380 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-10, avg # of iterations = 1.2 total cpu time spent up to now is 57.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4573 PWs) bands (ev): -80.0204 -80.0204 -45.7208 -45.7208 -43.9898 -43.9898 -43.9898 -43.9898 -0.4929 -0.4929 6.8030 6.8030 7.1546 7.1546 7.1546 7.1546 9.0552 9.0552 9.0552 9.0552 11.5914 11.5914 11.5914 11.5914 11.6240 11.6240 13.3077 13.3077 13.3077 13.3077 13.4491 13.4491 15.3525 15.3537 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 0.0018 0.0018 0.0018 0.0018 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4576 PWs) bands (ev): -80.0204 -80.0204 -45.7208 -45.7208 -43.9899 -43.9899 -43.9899 -43.9899 -0.3004 -0.3004 6.6944 6.6944 7.1040 7.1040 7.2675 7.2690 9.1448 9.1572 9.1572 9.1641 11.2183 11.2183 11.4462 11.4636 11.4636 11.4696 12.7327 12.7327 12.7408 12.7471 13.9785 13.9785 15.1372 15.1372 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 0.9873 0.9558 0.9558 0.9329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4567 PWs) bands (ev): -80.0202 -80.0202 -45.7210 -45.7210 -43.9903 -43.9903 -43.9899 -43.9899 0.1824 0.1824 6.2175 6.2175 7.2942 7.2942 7.5310 7.5342 9.4359 9.4687 9.4687 9.4783 10.6108 10.6108 10.9547 10.9585 10.9585 11.0062 12.1825 12.1825 12.1951 12.1955 13.2433 13.2433 15.3583 15.3583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4536 PWs) bands (ev): -80.0194 -80.0194 -45.7209 -45.7209 -43.9903 -43.9903 -43.9900 -43.9900 0.6398 0.6398 5.8157 5.8157 7.4916 7.4916 7.7559 7.7580 9.8463 9.8997 9.8997 9.9044 10.2194 10.2194 10.4125 10.4354 10.4354 10.4748 11.9096 11.9096 11.9762 11.9769 12.2172 12.2172 15.2760 15.2760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4576 PWs) bands (ev): -80.0204 -80.0204 -45.7208 -45.7208 -43.9899 -43.9899 -43.9899 -43.9899 -0.3004 -0.3004 6.6944 6.6944 7.1040 7.1040 7.2675 7.2690 9.1448 9.1572 9.1572 9.1641 11.2183 11.2183 11.4462 11.4636 11.4636 11.4696 12.7327 12.7327 12.7408 12.7471 13.9785 13.9785 15.1372 15.1372 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 0.9873 0.9558 0.9558 0.9329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4553 PWs) bands (ev): -80.0199 -80.0199 -45.7207 -45.7207 -43.9899 -43.9899 -43.9897 -43.9897 -0.2364 -0.2364 6.5552 6.5552 7.1749 7.1749 7.3643 7.3643 9.1265 9.1265 9.2083 9.2083 11.2508 11.2508 11.2834 11.2834 11.4614 11.4614 11.9210 11.9210 13.3474 13.3474 14.4263 14.4263 15.3673 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 0.9622 0.9622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4562 PWs) bands (ev): -80.0201 -80.0201 -45.7209 -45.7209 -43.9902 -43.9902 -43.9898 -43.9898 0.1485 0.1538 6.1871 6.1989 7.3360 7.3502 7.5890 7.5907 9.2917 9.3050 9.3951 9.4047 10.6097 10.6378 10.9123 10.9222 11.0743 11.1236 11.6194 11.6286 12.9615 12.9660 13.8984 13.9452 15.3577 15.3642 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4566 PWs) bands (ev): -80.0202 -80.0202 -45.7212 -45.7210 -43.9905 -43.9904 -43.9901 -43.9901 0.6229 0.6379 5.9160 5.9383 7.3408 7.3902 7.7795 7.7839 9.6019 9.6397 9.6698 9.6724 10.1212 10.1812 10.5060 10.5343 10.6661 10.7246 11.6552 11.7114 12.3566 12.3757 12.5328 12.5731 15.1995 15.2047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4546 PWs) bands (ev): -80.0197 -80.0197 -45.7211 -45.7209 -43.9904 -43.9903 -43.9901 -43.9901 0.7871 0.8078 5.8921 5.9142 7.2653 7.3313 7.7768 7.7856 9.6567 9.6647 9.9907 10.0084 10.0690 10.1202 10.3056 10.3077 10.5207 10.5700 11.6959 11.7872 11.8499 11.8841 12.4246 12.4710 15.0689 15.1133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4564 PWs) bands (ev): -80.0201 -80.0201 -45.7211 -45.7210 -43.9904 -43.9903 -43.9900 -43.9900 0.4703 0.4846 6.1000 6.1143 7.2825 7.3264 7.5933 7.6033 9.4506 9.4746 9.7448 9.7740 10.2068 10.2610 10.7253 10.7401 10.7819 10.8112 11.6489 11.6591 12.1076 12.1638 13.3091 13.3627 14.9891 15.0272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4573 PWs) bands (ev): -80.0203 -80.0203 -45.7210 -45.7209 -43.9902 -43.9901 -43.9899 -43.9899 -0.0120 -0.0069 6.4233 6.4312 7.1938 7.2087 7.4233 7.4249 9.2297 9.2464 9.3646 9.3835 10.7772 10.7986 11.0549 11.0615 11.4392 11.4778 11.7850 11.7932 12.6530 12.6709 14.4223 14.4743 15.1436 15.1490 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 0.9924 0.8839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4567 PWs) bands (ev): -80.0202 -80.0202 -45.7210 -45.7210 -43.9903 -43.9903 -43.9899 -43.9899 0.1824 0.1824 6.2175 6.2175 7.2942 7.2942 7.5310 7.5342 9.4359 9.4687 9.4687 9.4783 10.6108 10.6108 10.9547 10.9585 10.9585 11.0062 12.1825 12.1825 12.1951 12.1955 13.2433 13.2433 15.3583 15.3583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4562 PWs) bands (ev): -80.0201 -80.0201 -45.7209 -45.7209 -43.9902 -43.9902 -43.9899 -43.9898 0.1485 0.1538 6.1871 6.1989 7.3360 7.3502 7.5890 7.5907 9.2917 9.3050 9.3951 9.4047 10.6097 10.6378 10.9123 10.9222 11.0743 11.1236 11.6194 11.6286 12.9615 12.9660 13.8984 13.9452 15.3577 15.3640 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4568 PWs) bands (ev): -80.0202 -80.0202 -45.7210 -45.7210 -43.9903 -43.9903 -43.9900 -43.9900 0.4061 0.4061 5.8142 5.8142 7.6801 7.6801 7.9108 7.9108 9.2837 9.2837 9.3222 9.3222 10.2038 10.2038 10.7483 10.7483 10.7688 10.7688 11.5494 11.5494 13.4572 13.4572 14.1784 14.1784 14.2499 14.2499 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 0.0379 0.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4548 PWs) bands (ev): -80.0197 -80.0197 -45.7210 -45.7209 -43.9904 -43.9902 -43.9900 -43.9900 0.7835 0.7992 5.6185 5.6423 7.6960 7.7527 8.0873 8.0895 9.2478 9.2699 9.4749 9.4811 9.8462 9.8814 10.5561 10.5673 10.6155 10.6738 11.6163 11.6280 12.8151 12.8348 12.8799 12.9053 14.1614 14.1831 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 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4540 PWs) bands (ev): -80.0195 -80.0195 -45.7211 -45.7209 -43.9905 -43.9902 -43.9901 -43.9900 0.9867 1.0186 5.8552 5.9311 7.0786 7.2365 8.0487 8.0570 9.2348 9.2554 9.7643 9.7680 9.8884 9.9516 10.4574 10.4724 10.5423 10.6232 11.5702 11.6132 12.0486 12.0834 12.6350 12.6354 14.4169 14.4603 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 0.0085 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4532 PWs) bands (ev): -80.0193 -80.0193 -45.7210 -45.7208 -43.9904 -43.9902 -43.9900 -43.9900 0.8325 0.8628 6.1933 6.3218 6.7428 6.9378 7.8089 7.8202 9.3768 9.3779 9.9228 9.9884 10.0374 10.0769 10.3815 10.4096 10.6407 10.6864 11.6037 11.6224 11.7029 11.7122 13.4365 13.4538 13.9876 14.0777 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 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4564 PWs) bands (ev): -80.0201 -80.0201 -45.7211 -45.7210 -43.9904 -43.9903 -43.9900 -43.9900 0.4703 0.4846 6.1000 6.1143 7.2825 7.3264 7.5933 7.6033 9.4506 9.4746 9.7448 9.7740 10.2068 10.2610 10.7253 10.7401 10.7819 10.8112 11.6489 11.6591 12.1076 12.1638 13.3091 13.3627 14.9891 15.0272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4536 PWs) bands (ev): -80.0194 -80.0194 -45.7209 -45.7209 -43.9903 -43.9903 -43.9900 -43.9900 0.6398 0.6398 5.8157 5.8157 7.4916 7.4916 7.7559 7.7580 9.8463 9.8997 9.8997 9.9044 10.2194 10.2194 10.4125 10.4354 10.4354 10.4748 11.9096 11.9096 11.9762 11.9769 12.2172 12.2172 15.2760 15.2760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 4566 PWs) bands (ev): -80.0202 -80.0202 -45.7212 -45.7210 -43.9905 -43.9904 -43.9901 -43.9901 0.6229 0.6379 5.9160 5.9383 7.3408 7.3902 7.7795 7.7839 9.6019 9.6397 9.6698 9.6724 10.1212 10.1812 10.5060 10.5343 10.6661 10.7246 11.6552 11.7114 12.3566 12.3757 12.5328 12.5731 15.1995 15.2047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4548 PWs) bands (ev): -80.0197 -80.0197 -45.7210 -45.7209 -43.9904 -43.9902 -43.9900 -43.9900 0.7835 0.7992 5.6185 5.6423 7.6960 7.7527 8.0873 8.0895 9.2478 9.2699 9.4749 9.4811 9.8462 9.8814 10.5561 10.5673 10.6155 10.6738 11.6163 11.6280 12.8151 12.8348 12.8799 12.9053 14.1614 14.1831 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 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4544 PWs) bands (ev): -80.0195 -80.0195 -45.7209 -45.7209 -43.9903 -43.9903 -43.9900 -43.9900 1.0181 1.0181 5.2927 5.2927 8.2010 8.2010 8.4613 8.4613 9.0065 9.0065 9.4311 9.4311 9.4896 9.4896 10.5430 10.5430 10.5935 10.5935 11.6833 11.6833 12.9253 12.9253 12.9593 12.9593 13.5736 13.5736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4550 PWs) bands (ev): -80.0197 -80.0197 -45.7211 -45.7209 -43.9904 -43.9902 -43.9901 -43.9901 1.1028 1.1254 5.3933 5.4236 7.8366 7.9461 8.3513 8.3538 8.9899 9.0017 9.5340 9.5375 9.6189 9.6601 10.5019 10.5521 10.5705 10.6091 11.6278 11.6363 12.4244 12.4514 12.6112 12.6189 13.9085 13.9111 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4540 PWs) bands (ev): -80.0195 -80.0195 -45.7211 -45.7209 -43.9905 -43.9902 -43.9901 -43.9900 0.9867 1.0186 5.8552 5.9311 7.0786 7.2365 8.0487 8.0570 9.2348 9.2554 9.7643 9.7680 9.8884 9.9516 10.4574 10.4724 10.5423 10.6232 11.5702 11.6132 12.0486 12.0834 12.6350 12.6354 14.4169 14.4603 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 0.0085 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4546 PWs) bands (ev): -80.0197 -80.0197 -45.7211 -45.7209 -43.9904 -43.9903 -43.9901 -43.9901 0.7871 0.8078 5.8921 5.9142 7.2653 7.3313 7.7768 7.7856 9.6567 9.6647 9.9907 10.0084 10.0690 10.1202 10.3056 10.3077 10.5207 10.5700 11.6959 11.7872 11.8499 11.8841 12.4246 12.4710 15.0689 15.1133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4562 PWs) bands (ev): -80.0201 -80.0201 -45.7209 -45.7209 -43.9902 -43.9902 -43.9899 -43.9898 0.1485 0.1538 6.1871 6.1989 7.3360 7.3502 7.5890 7.5907 9.2917 9.3050 9.3951 9.4047 10.6097 10.6378 10.9123 10.9222 11.0743 11.1236 11.6194 11.6286 12.9615 12.9660 13.8984 13.9452 15.3577 15.3640 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4573 PWs) bands (ev): -80.0203 -80.0203 -45.7210 -45.7209 -43.9902 -43.9901 -43.9899 -43.9899 -0.0120 -0.0069 6.4233 6.4312 7.1938 7.2087 7.4233 7.4249 9.2297 9.2464 9.3646 9.3835 10.7772 10.7986 11.0549 11.0615 11.4392 11.4778 11.7850 11.7932 12.6530 12.6709 14.4223 14.4743 15.1436 15.1490 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 0.9924 0.8840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4552 PWs) bands (ev): -80.0198 -80.0198 -45.7210 -45.7209 -43.9903 -43.9902 -43.9900 -43.9900 0.5355 0.5512 5.9580 5.9841 7.3888 7.4373 7.7431 7.7856 9.3569 9.3862 9.5633 9.6043 10.1234 10.1836 10.6851 10.6994 10.7500 10.7681 11.5648 11.5803 12.3977 12.4372 13.8617 13.9346 14.0899 14.1056 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 0.0126 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4544 PWs) bands (ev): -80.0196 -80.0196 -45.7211 -45.7209 -43.9904 -43.9902 -43.9901 -43.9900 0.8817 0.9110 5.9813 6.0600 6.9819 7.1145 7.9355 7.9878 9.3529 9.3795 9.7930 9.8410 9.9657 10.0276 10.3970 10.4213 10.6038 10.6633 11.6028 11.6459 11.8848 11.9539 12.8685 12.8945 14.2740 14.3293 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 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4566 PWs) bands (ev): -80.0202 -80.0202 -45.7212 -45.7210 -43.9905 -43.9904 -43.9901 -43.9901 0.6229 0.6379 5.9160 5.9383 7.3408 7.3902 7.7795 7.7839 9.6019 9.6397 9.6698 9.6724 10.1212 10.1812 10.5060 10.5343 10.6661 10.7246 11.6552 11.7114 12.3566 12.3757 12.5328 12.5731 15.1995 15.2047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4564 PWs) bands (ev): -80.0201 -80.0201 -45.7211 -45.7210 -43.9904 -43.9903 -43.9900 -43.9900 0.4703 0.4846 6.1000 6.1143 7.2825 7.3264 7.5933 7.6033 9.4506 9.4746 9.7448 9.7740 10.2068 10.2610 10.7253 10.7401 10.7819 10.8112 11.6489 11.6591 12.1076 12.1637 13.3091 13.3627 14.9891 15.0272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4552 PWs) bands (ev): -80.0198 -80.0198 -45.7210 -45.7209 -43.9903 -43.9902 -43.9900 -43.9900 0.5355 0.5512 5.9580 5.9841 7.3888 7.4373 7.7431 7.7856 9.3569 9.3862 9.5633 9.6043 10.1234 10.1836 10.6851 10.6994 10.7500 10.7681 11.5648 11.5803 12.3977 12.4372 13.8617 13.9346 14.0899 14.1056 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 0.0126 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4548 PWs) bands (ev): -80.0197 -80.0197 -45.7210 -45.7209 -43.9904 -43.9902 -43.9900 -43.9900 0.7835 0.7992 5.6185 5.6423 7.6960 7.7527 8.0873 8.0895 9.2478 9.2699 9.4749 9.4811 9.8462 9.8814 10.5561 10.5673 10.6155 10.6738 11.6163 11.6280 12.8151 12.8348 12.8799 12.9053 14.1614 14.1831 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 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4549 PWs) bands (ev): -80.0197 -80.0197 -45.7211 -45.7209 -43.9904 -43.9903 -43.9901 -43.9901 1.0268 1.0548 5.6083 5.6608 7.4399 7.5488 8.2483 8.3228 9.0801 9.1057 9.5856 9.6046 9.7589 9.7949 10.4619 10.5078 10.5740 10.6338 11.6030 11.6164 12.1071 12.1784 13.0308 13.0510 13.5847 13.6230 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 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4557 PWs) bands (ev): -80.0199 -80.0199 -45.7212 -45.7210 -43.9906 -43.9903 -43.9902 -43.9902 1.0662 1.1033 5.9441 6.1071 6.7806 7.0190 8.2014 8.2745 9.0803 9.1092 9.7506 9.7900 9.8370 9.8645 10.3898 10.4254 10.5750 10.6465 11.5172 11.5479 11.9096 11.9882 12.9249 12.9461 13.7289 13.7787 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 0.2958 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4544 PWs) bands (ev): -80.0196 -80.0196 -45.7211 -45.7209 -43.9904 -43.9902 -43.9901 -43.9900 0.8817 0.9110 5.9813 6.0600 6.9819 7.1145 7.9355 7.9878 9.3529 9.3795 9.7930 9.8410 9.9657 10.0276 10.3970 10.4213 10.6038 10.6633 11.6028 11.6459 11.8848 11.9539 12.8685 12.8945 14.2740 14.3293 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 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4546 PWs) bands (ev): -80.0197 -80.0197 -45.7211 -45.7209 -43.9904 -43.9903 -43.9901 -43.9901 0.7871 0.8078 5.8921 5.9142 7.2653 7.3313 7.7768 7.7856 9.6567 9.6647 9.9907 10.0084 10.0690 10.1202 10.3056 10.3077 10.5207 10.5700 11.6959 11.7872 11.8499 11.8841 12.4246 12.4710 15.0689 15.1133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4544 PWs) bands (ev): -80.0196 -80.0196 -45.7211 -45.7209 -43.9904 -43.9902 -43.9901 -43.9900 0.8817 0.9110 5.9813 6.0600 6.9819 7.1145 7.9355 7.9878 9.3529 9.3795 9.7930 9.8410 9.9657 10.0276 10.3970 10.4213 10.6038 10.6633 11.6028 11.6459 11.8848 11.9539 12.8685 12.8945 14.2740 14.3293 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 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4549 PWs) bands (ev): -80.0197 -80.0197 -45.7211 -45.7209 -43.9904 -43.9903 -43.9901 -43.9901 1.0268 1.0548 5.6083 5.6608 7.4399 7.5488 8.2483 8.3228 9.0801 9.1057 9.5856 9.6046 9.7589 9.7949 10.4619 10.5078 10.5740 10.6338 11.6030 11.6164 12.1071 12.1784 13.0309 13.0510 13.5847 13.6230 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 0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4550 PWs) bands (ev): -80.0197 -80.0197 -45.7211 -45.7209 -43.9904 -43.9902 -43.9901 -43.9901 1.1028 1.1254 5.3933 5.4236 7.8366 7.9461 8.3513 8.3538 8.9899 9.0017 9.5340 9.5375 9.6189 9.6601 10.5019 10.5521 10.5705 10.6091 11.6278 11.6363 12.4244 12.4514 12.6112 12.6189 13.9088 13.9111 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4540 PWs) bands (ev): -80.0195 -80.0195 -45.7211 -45.7209 -43.9905 -43.9902 -43.9901 -43.9900 0.9867 1.0186 5.8552 5.9311 7.0786 7.2365 8.0487 8.0570 9.2348 9.2554 9.7643 9.7680 9.8884 9.9516 10.4574 10.4724 10.5423 10.6232 11.5702 11.6132 12.0486 12.0834 12.6350 12.6354 14.4169 14.4603 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 0.0085 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4544 PWs) bands (ev): -80.0196 -80.0196 -45.7211 -45.7209 -43.9904 -43.9902 -43.9901 -43.9900 0.8817 0.9110 5.9813 6.0600 6.9819 7.1145 7.9355 7.9878 9.3529 9.3795 9.7930 9.8410 9.9657 10.0276 10.3970 10.4213 10.6038 10.6633 11.6028 11.6459 11.8848 11.9539 12.8685 12.8945 14.2740 14.3293 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 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4532 PWs) bands (ev): -80.0193 -80.0193 -45.7210 -45.7208 -43.9904 -43.9902 -43.9900 -43.9900 0.8325 0.8628 6.1933 6.3218 6.7428 6.9378 7.8089 7.8202 9.3768 9.3779 9.9228 9.9884 10.0374 10.0769 10.3815 10.4096 10.6407 10.6864 11.6037 11.6224 11.7029 11.7122 13.4365 13.4538 13.9876 14.0777 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 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4557 PWs) bands (ev): -80.0199 -80.0199 -45.7212 -45.7210 -43.9906 -43.9903 -43.9902 -43.9902 1.0662 1.1033 5.9441 6.1071 6.7806 7.0190 8.2014 8.2745 9.0803 9.1092 9.7506 9.7900 9.8370 9.8645 10.3898 10.4254 10.5750 10.6465 11.5172 11.5479 11.9096 11.9882 12.9249 12.9461 13.7289 13.7787 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 0.2958 0.0422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5054 ev ! total energy = -310.68111378 Ry Harris-Foulkes estimate = -310.68111378 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -231.10699773 Ry hartree contribution = 128.13541398 Ry xc contribution = -48.15265152 Ry ewald contribution = -159.55676978 Ry smearing contrib. (-TS) = -0.00010874 Ry convergence has been achieved in 12 iterations Writing output data file ZrCoSb.save init_run : 3.75s CPU 2.00s WALL ( 1 calls) electrons : 103.34s CPU 54.09s WALL ( 1 calls) Called by init_run: wfcinit : 3.15s CPU 1.67s WALL ( 1 calls) potinit : 0.08s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 86.99s CPU 45.43s WALL ( 13 calls) sum_band : 14.68s CPU 7.74s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.04s WALL ( 13 calls) newd : 1.62s CPU 0.88s WALL ( 13 calls) mix_rho : 0.05s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.18s WALL ( 1188 calls) cegterg : 83.58s CPU 43.69s WALL ( 572 calls) Called by sum_band: sum_band:bec : 1.94s CPU 1.00s WALL ( 572 calls) addusdens : 0.41s CPU 0.26s WALL ( 13 calls) Called by *egterg: h_psi : 60.39s CPU 31.94s WALL ( 1952 calls) s_psi : 1.48s CPU 0.76s WALL ( 1952 calls) g_psi : 0.07s CPU 0.05s WALL ( 1336 calls) cdiaghg : 18.18s CPU 9.31s WALL ( 1864 calls) cegterg:over : 1.87s CPU 0.96s WALL ( 1336 calls) cegterg:upda : 1.80s CPU 0.84s WALL ( 1336 calls) cegterg:last : 0.66s CPU 0.33s WALL ( 572 calls) cdiaghg:chol : 1.04s CPU 0.53s WALL ( 1864 calls) cdiaghg:inve : 0.29s CPU 0.16s WALL ( 1864 calls) cdiaghg:para : 1.11s CPU 0.56s WALL ( 3728 calls) Called by h_psi: h_psi:vloc : 55.18s CPU 29.25s WALL ( 1952 calls) h_psi:vnl : 5.10s CPU 2.64s WALL ( 1952 calls) add_vuspsi : 3.02s CPU 1.52s WALL ( 1952 calls) General routines calbec : 2.80s CPU 1.51s WALL ( 2524 calls) fft : 0.17s CPU 0.10s WALL ( 249 calls) fftw : 61.95s CPU 32.93s WALL ( 231108 calls) Parallel routines fft_scatter : 34.09s CPU 18.04s WALL ( 231357 calls) PWSCF : 1m49.95s CPU 1m 0.68s WALL This run was terminated on: 15:42:14 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=