Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:39:56 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 36 processors 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 35 25 7 853 522 84 Max 36 26 8 859 530 89 Sum 1285 931 283 30827 18907 3119 bravais-lattice index = 14 lattice parameter (alat) = 8.2580 a.u. unit-cell volume = 398.2006 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 276.0000 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)= 8.257951 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 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. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 Zr 4.00 91.22400 Zr( 1.00) Cu 11.00 63.54600 Cu( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 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: 30827 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18907 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 134, 46) NL pseudopotentials 0.12 Mb ( 67, 118) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 858) G-vector shells 0.00 Mb ( 266) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 134, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.17 Mb ( 118, 2, 46) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 37.99396, renormalised to 38.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 33.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.0 secs total energy = -403.48334869 Ry Harris-Foulkes estimate = -403.69233703 Ry estimated scf accuracy < 0.25911422 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-04, avg # of iterations = 3.2 total cpu time spent up to now is 14.2 secs total energy = -403.46050286 Ry Harris-Foulkes estimate = -403.98945876 Ry estimated scf accuracy < 1.54841638 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-04, avg # of iterations = 2.9 total cpu time spent up to now is 18.0 secs total energy = -403.64751109 Ry Harris-Foulkes estimate = -403.65142028 Ry estimated scf accuracy < 0.00942618 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 4.1 total cpu time spent up to now is 23.1 secs total energy = -403.65122801 Ry Harris-Foulkes estimate = -403.65281982 Ry estimated scf accuracy < 0.00568151 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 2.0 total cpu time spent up to now is 26.0 secs total energy = -403.65164407 Ry Harris-Foulkes estimate = -403.65182552 Ry estimated scf accuracy < 0.00045215 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 4.3 total cpu time spent up to now is 30.6 secs total energy = -403.65177601 Ry Harris-Foulkes estimate = -403.65184357 Ry estimated scf accuracy < 0.00016355 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-07, avg # of iterations = 2.6 total cpu time spent up to now is 33.8 secs total energy = -403.65180868 Ry Harris-Foulkes estimate = -403.65181618 Ry estimated scf accuracy < 0.00002149 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-08, avg # of iterations = 2.6 total cpu time spent up to now is 37.3 secs total energy = -403.65181341 Ry Harris-Foulkes estimate = -403.65181437 Ry estimated scf accuracy < 0.00000259 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-09, avg # of iterations = 2.7 total cpu time spent up to now is 40.6 secs total energy = -403.65181372 Ry Harris-Foulkes estimate = -403.65181378 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-10, avg # of iterations = 3.6 total cpu time spent up to now is 44.8 secs total energy = -403.65181376 Ry Harris-Foulkes estimate = -403.65181379 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 3.2 total cpu time spent up to now is 48.8 secs total energy = -403.65181377 Ry Harris-Foulkes estimate = -403.65181378 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 51.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): 2.5459 2.5459 4.1233 4.1233 4.1233 4.1233 4.4467 4.4467 4.4467 4.4467 4.4643 4.4643 7.4614 7.4614 7.4614 7.4614 7.5374 7.5374 7.5374 7.5374 7.6498 7.6498 8.1882 8.1882 8.1882 8.1882 8.3250 8.3250 8.7538 8.7538 8.7538 8.7538 10.6507 10.6507 10.6507 10.6507 10.6615 10.6615 13.2710 13.2710 13.2710 13.2710 15.6539 15.6539 15.8271 15.8271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2379 PWs) bands (ev): 2.8216 2.8216 4.1360 4.1360 4.1369 4.1369 4.4581 4.4581 4.4710 4.4710 4.4719 4.4719 7.3712 7.3712 7.3977 7.3977 7.5125 7.5125 7.6697 7.6697 7.7102 7.7102 8.1587 8.1587 8.2163 8.2163 8.3443 8.3443 8.6656 8.6656 8.6721 8.6721 9.8922 9.8922 10.7701 10.7701 10.7720 10.7720 12.8983 12.8983 12.9105 12.9105 14.9232 14.9232 16.4524 16.4524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2373 PWs) bands (ev): 3.5896 3.5896 4.1662 4.1662 4.1753 4.1753 4.4923 4.4923 4.4969 4.4969 4.5299 4.5299 7.3060 7.3060 7.3434 7.3434 7.4210 7.4210 7.7769 7.7769 7.7984 7.7984 8.0865 8.0865 8.2200 8.2200 8.3319 8.3319 8.4442 8.4442 8.5021 8.5021 8.5944 8.5944 10.8691 10.8691 10.8740 10.8740 12.7143 12.7143 12.7390 12.7390 14.1112 14.1112 15.6266 15.6266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2383 PWs) bands (ev): 4.1236 4.1236 4.1885 4.1885 4.4565 4.4565 4.5131 4.5131 4.5789 4.5789 4.9167 4.9167 6.3199 6.3199 7.3813 7.3813 7.5006 7.5006 7.7223 7.7223 7.8528 7.8528 7.9406 7.9406 8.0187 8.0187 8.1635 8.1635 8.2793 8.2793 8.3714 8.3714 8.5477 8.5477 10.7576 10.7576 10.7794 10.7794 13.1340 13.1340 13.1762 13.1762 13.3847 13.3847 14.6900 14.6900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2379 PWs) bands (ev): 2.8216 2.8216 4.1360 4.1360 4.1369 4.1369 4.4581 4.4581 4.4710 4.4710 4.4719 4.4719 7.3712 7.3712 7.3977 7.3977 7.5125 7.5125 7.6697 7.6697 7.7102 7.7102 8.1587 8.1587 8.2163 8.2163 8.3443 8.3443 8.6656 8.6656 8.6721 8.6721 9.8922 9.8922 10.7701 10.7701 10.7720 10.7720 12.8983 12.8983 12.9105 12.9105 14.9232 14.9232 16.4524 16.4524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2369 PWs) bands (ev): 2.9112 2.9112 4.1248 4.1248 4.1524 4.1524 4.4456 4.4456 4.4811 4.4811 4.4837 4.4837 7.1837 7.1837 7.5011 7.5011 7.5897 7.5897 7.6643 7.6643 7.7096 7.7096 8.1281 8.1281 8.2332 8.2332 8.3406 8.3406 8.5708 8.5708 8.7500 8.7500 10.4418 10.4418 10.4473 10.4473 10.4627 10.4627 12.2403 12.2403 13.2341 13.2341 15.5982 15.5982 16.0266 16.0266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2375 PWs) bands (ev): 3.5067 3.5067 4.1326 4.1326 4.1852 4.1852 4.4563 4.4563 4.5063 4.5063 4.5320 4.5320 7.0086 7.0086 7.5130 7.5130 7.5912 7.5912 7.7196 7.7196 7.8540 7.8540 7.9637 7.9637 8.2615 8.2615 8.3365 8.3365 8.4531 8.4531 8.6288 8.6288 9.2895 9.2895 10.4654 10.4654 10.8418 10.8418 11.8409 11.8409 13.1104 13.1104 14.7951 14.7951 15.9618 15.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2392 PWs) bands (ev): 4.1119 4.1119 4.1740 4.1740 4.3951 4.3951 4.4995 4.4995 4.5425 4.5425 4.7528 4.7528 6.6943 6.6943 7.3736 7.3736 7.5585 7.5585 7.7430 7.7430 7.8386 7.8386 7.9738 7.9738 8.1206 8.1206 8.2481 8.2481 8.3113 8.3113 8.3946 8.3946 8.6379 8.6379 10.5820 10.5820 10.6161 10.6161 12.3355 12.3355 13.2479 13.2479 13.5845 13.5845 15.3296 15.3296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2379 PWs) bands (ev): 4.1400 4.1400 4.1849 4.1849 4.4634 4.4634 4.5145 4.5145 4.5647 4.5647 5.3896 5.3896 6.1079 6.1079 7.3485 7.3485 7.5332 7.5332 7.7197 7.7197 7.8448 7.8448 7.9279 7.9279 8.0758 8.0758 8.1822 8.1822 8.2751 8.2751 8.3636 8.3636 8.5833 8.5833 10.2571 10.2571 10.8322 10.8322 12.8335 12.8335 13.0451 13.0451 13.3444 13.3444 15.2497 15.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2371 PWs) bands (ev): 4.0145 4.0145 4.1685 4.1685 4.2613 4.2613 4.4999 4.4999 4.5158 4.5158 4.6191 4.6191 7.0077 7.0077 7.3678 7.3678 7.5620 7.5620 7.7702 7.7702 7.8759 7.8759 7.9843 7.9843 8.0071 8.0071 8.2405 8.2405 8.3365 8.3365 8.4127 8.4127 8.8174 8.8174 9.9874 9.9874 11.2649 11.2649 12.2704 12.2704 13.2549 13.2549 13.9241 13.9241 15.3739 15.3739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2383 PWs) bands (ev): 3.2591 3.2591 4.1412 4.1412 4.1653 4.1653 4.4667 4.4667 4.4836 4.4836 4.5157 4.5157 7.2554 7.2554 7.3210 7.3210 7.6068 7.6068 7.6984 7.6984 7.8326 7.8326 8.0695 8.0695 8.2475 8.2475 8.3486 8.3486 8.5173 8.5173 8.5266 8.5266 9.5825 9.5825 9.9936 9.9936 11.3207 11.3207 12.1561 12.1561 13.0417 13.0417 15.0370 15.0370 15.8784 15.8784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2373 PWs) bands (ev): 3.5896 3.5896 4.1662 4.1662 4.1753 4.1753 4.4923 4.4923 4.4969 4.4969 4.5299 4.5299 7.3060 7.3060 7.3434 7.3434 7.4210 7.4210 7.7769 7.7769 7.7984 7.7984 8.0865 8.0865 8.2200 8.2200 8.3319 8.3319 8.4442 8.4442 8.5021 8.5021 8.5944 8.5944 10.8691 10.8691 10.8740 10.8740 12.7143 12.7143 12.7390 12.7390 14.1112 14.1112 15.6266 15.6266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2375 PWs) bands (ev): 3.5067 3.5067 4.1326 4.1326 4.1852 4.1852 4.4563 4.4563 4.5063 4.5063 4.5320 4.5320 7.0086 7.0086 7.5130 7.5130 7.5912 7.5912 7.7196 7.7196 7.8540 7.8540 7.9637 7.9637 8.2615 8.2615 8.3365 8.3365 8.4531 8.4531 8.6288 8.6288 9.2895 9.2895 10.4654 10.4654 10.8418 10.8418 11.8409 11.8409 13.1104 13.1104 14.7951 14.7951 15.9618 15.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2393 PWs) bands (ev): 3.8742 3.8742 4.1010 4.1010 4.2256 4.2256 4.4382 4.4382 4.5367 4.5367 4.5491 4.5491 6.7178 6.7178 7.5950 7.5950 7.6408 7.6408 7.7822 7.7822 7.8060 7.8060 7.8646 7.8646 8.2757 8.2757 8.3343 8.3343 8.4781 8.4781 8.7425 8.7425 10.1824 10.1824 10.3243 10.3243 10.3574 10.3574 10.7620 10.7620 13.1432 13.1432 15.0243 15.0243 15.1298 15.1298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2375 PWs) bands (ev): 4.0941 4.0941 4.1639 4.1639 4.4293 4.4293 4.4797 4.4797 4.5501 4.5501 4.8375 4.8375 6.5760 6.5760 7.3898 7.3898 7.6544 7.6544 7.8139 7.8139 7.8695 7.8695 7.9507 7.9507 8.2049 8.2049 8.3135 8.3135 8.4312 8.4312 8.6057 8.6057 9.2862 9.2862 10.1058 10.1058 10.5453 10.5453 11.1953 11.1953 13.2011 13.2011 13.7432 13.7432 14.3941 14.3941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6669 0.6669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2374 PWs) bands (ev): 4.1228 4.1228 4.1779 4.1779 4.4559 4.4559 4.5076 4.5076 4.5598 4.5598 5.5153 5.5153 6.5508 6.5508 7.0803 7.0803 7.6666 7.6666 7.7885 7.7885 7.8510 7.8510 8.0633 8.0633 8.1081 8.1081 8.2920 8.2920 8.3808 8.3808 8.4662 8.4662 8.6567 8.6567 9.6356 9.6356 10.7983 10.7983 11.7035 11.7035 13.0684 13.0684 13.4668 13.4668 14.5868 14.5868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2365 PWs) bands (ev): 4.1337 4.1337 4.1740 4.1740 4.4304 4.4304 4.5104 4.5104 4.5455 4.5455 5.1750 5.1750 6.8430 6.8430 7.2267 7.2267 7.5619 7.5619 7.6577 7.6577 7.8132 7.8132 8.0194 8.0194 8.0950 8.0950 8.1923 8.1923 8.2733 8.2733 8.3922 8.3922 8.9651 8.9651 9.3252 9.3252 11.1240 11.1240 12.4850 12.4850 12.6050 12.6050 13.9126 13.9126 14.2168 14.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2371 PWs) bands (ev): 4.0145 4.0145 4.1685 4.1685 4.2613 4.2613 4.4999 4.4999 4.5158 4.5158 4.6191 4.6191 7.0077 7.0077 7.3678 7.3678 7.5620 7.5620 7.7702 7.7702 7.8759 7.8759 7.9843 7.9843 8.0071 8.0071 8.2405 8.2405 8.3365 8.3365 8.4127 8.4127 8.8174 8.8174 9.9874 9.9874 11.2649 11.2649 12.2704 12.2704 13.2549 13.2549 13.9241 13.9241 15.3739 15.3739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2383 PWs) bands (ev): 4.1236 4.1236 4.1885 4.1885 4.4565 4.4565 4.5131 4.5131 4.5789 4.5789 4.9167 4.9167 6.3199 6.3199 7.3813 7.3813 7.5006 7.5006 7.7223 7.7223 7.8528 7.8528 7.9406 7.9406 8.0187 8.0187 8.1635 8.1635 8.2793 8.2793 8.3714 8.3714 8.5477 8.5477 10.7576 10.7576 10.7794 10.7794 13.1340 13.1340 13.1762 13.1762 13.3847 13.3847 14.6900 14.6900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 2392 PWs) bands (ev): 4.1119 4.1119 4.1740 4.1740 4.3951 4.3951 4.4995 4.4995 4.5425 4.5425 4.7528 4.7528 6.6943 6.6943 7.3736 7.3736 7.5585 7.5585 7.7430 7.7430 7.8386 7.8386 7.9738 7.9738 8.1206 8.1206 8.2481 8.2481 8.3113 8.3113 8.3946 8.3946 8.6379 8.6379 10.5820 10.5820 10.6161 10.6161 12.3355 12.3355 13.2479 13.2479 13.5845 13.5845 15.3296 15.3296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2375 PWs) bands (ev): 4.0941 4.0941 4.1639 4.1639 4.4293 4.4293 4.4797 4.4797 4.5501 4.5501 4.8375 4.8375 6.5760 6.5760 7.3898 7.3898 7.6544 7.6544 7.8139 7.8139 7.8695 7.8695 7.9507 7.9507 8.2049 8.2049 8.3135 8.3135 8.4312 8.4312 8.6057 8.6057 9.2862 9.2862 10.1058 10.1058 10.5453 10.5453 11.1953 11.1953 13.2011 13.2011 13.7432 13.7432 14.3941 14.3941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6669 0.6669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2374 PWs) bands (ev): 4.0539 4.0539 4.1693 4.1693 4.4441 4.4441 4.4995 4.4995 4.5755 4.5755 5.1995 5.1995 6.4188 6.4188 7.3539 7.3539 7.6888 7.6888 7.8860 7.8860 7.9193 7.9193 7.9508 7.9508 8.1547 8.1547 8.2146 8.2146 8.4832 8.4832 8.7403 8.7403 9.5437 9.5437 10.0460 10.0460 10.6944 10.6944 10.7680 10.7680 13.0598 13.0598 13.5757 13.5757 13.6439 13.6439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2378 PWs) bands (ev): 4.0701 4.0701 4.1745 4.1745 4.4514 4.4514 4.5038 4.5038 4.5738 4.5738 5.5012 5.5012 6.4800 6.4800 7.2027 7.2027 7.6896 7.6896 7.8543 7.8543 7.9684 7.9684 8.0305 8.0305 8.0553 8.0553 8.3333 8.3333 8.4742 8.4742 8.6188 8.6188 9.3082 9.3082 9.4352 9.4352 10.8113 10.8113 11.0363 11.0363 13.2380 13.2380 13.3877 13.3877 13.5112 13.5112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2374 PWs) bands (ev): 4.1228 4.1228 4.1779 4.1779 4.4559 4.4559 4.5076 4.5076 4.5598 4.5598 5.5153 5.5153 6.5508 6.5508 7.0803 7.0803 7.6666 7.6666 7.7885 7.7885 7.8510 7.8510 8.0633 8.0633 8.1081 8.1081 8.2920 8.2920 8.3808 8.3808 8.4662 8.4662 8.6567 8.6567 9.6356 9.6356 10.7983 10.7983 11.7035 11.7035 13.0684 13.0684 13.4668 13.4668 14.5868 14.5868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2379 PWs) bands (ev): 4.1400 4.1400 4.1849 4.1849 4.4634 4.4634 4.5145 4.5145 4.5647 4.5647 5.3896 5.3896 6.1079 6.1079 7.3485 7.3485 7.5332 7.5332 7.7197 7.7197 7.8448 7.8448 7.9279 7.9279 8.0758 8.0758 8.1822 8.1822 8.2751 8.2751 8.3636 8.3636 8.5833 8.5833 10.2571 10.2571 10.8322 10.8322 12.8335 12.8335 13.0451 13.0451 13.3444 13.3444 15.2497 15.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2375 PWs) bands (ev): 3.5067 3.5067 4.1326 4.1326 4.1852 4.1852 4.4563 4.4563 4.5063 4.5063 4.5320 4.5320 7.0086 7.0086 7.5130 7.5130 7.5912 7.5912 7.7196 7.7196 7.8540 7.8540 7.9637 7.9637 8.2615 8.2615 8.3365 8.3365 8.4531 8.4531 8.6288 8.6288 9.2895 9.2895 10.4654 10.4654 10.8418 10.8418 11.8409 11.8409 13.1104 13.1104 14.7951 14.7951 15.9618 15.9618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0000 ( 2383 PWs) bands (ev): 3.2591 3.2591 4.1412 4.1412 4.1653 4.1653 4.4667 4.4667 4.4836 4.4836 4.5157 4.5157 7.2554 7.2554 7.3210 7.3210 7.6068 7.6068 7.6984 7.6984 7.8326 7.8326 8.0695 8.0695 8.2475 8.2475 8.3486 8.3486 8.5173 8.5173 8.5266 8.5266 9.5825 9.5825 9.9936 9.9936 11.3207 11.3207 12.1561 12.1561 13.0417 13.0417 15.0370 15.0370 15.8784 15.8784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2375 PWs) bands (ev): 4.0567 4.0567 4.1426 4.1426 4.2765 4.2765 4.4774 4.4774 4.5226 4.5226 4.6325 4.6325 6.8211 6.8211 7.5393 7.5393 7.5712 7.5712 7.7097 7.7097 7.9004 7.9004 7.9390 7.9390 8.2204 8.2204 8.2543 8.2543 8.3647 8.3647 8.4859 8.4859 9.4046 9.4046 9.5401 9.5401 11.1839 11.1839 11.6011 11.6011 13.2633 13.2633 14.1140 14.1140 14.8492 14.8492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8224 0.8224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2384 PWs) bands (ev): 4.1362 4.1362 4.1743 4.1743 4.4396 4.4396 4.5207 4.5207 4.5449 4.5449 5.2874 5.2874 6.5868 6.5868 7.1868 7.1868 7.6323 7.6323 7.7668 7.7668 7.8901 7.8901 7.9855 7.9855 8.0926 8.0926 8.2037 8.2037 8.3337 8.3337 8.4175 8.4175 8.7720 8.7720 9.7836 9.7836 10.6382 10.6382 12.2919 12.2919 12.9617 12.9617 13.4719 13.4719 14.4467 14.4467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2392 PWs) bands (ev): 4.1119 4.1119 4.1740 4.1740 4.3951 4.3951 4.4995 4.4995 4.5425 4.5425 4.7528 4.7528 6.6943 6.6943 7.3736 7.3736 7.5585 7.5585 7.7430 7.7430 7.8386 7.8386 7.9738 7.9738 8.1206 8.1206 8.2481 8.2481 8.3113 8.3113 8.3946 8.3946 8.6379 8.6379 10.5820 10.5820 10.6161 10.6161 12.3355 12.3355 13.2479 13.2479 13.5845 13.5845 15.3296 15.3296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2371 PWs) bands (ev): 4.0145 4.0145 4.1685 4.1685 4.2613 4.2613 4.4999 4.4999 4.5158 4.5158 4.6191 4.6191 7.0077 7.0077 7.3678 7.3678 7.5620 7.5620 7.7702 7.7702 7.8759 7.8759 7.9843 7.9843 8.0071 8.0071 8.2405 8.2405 8.3365 8.3365 8.4127 8.4127 8.8174 8.8174 9.9874 9.9874 11.2649 11.2649 12.2704 12.2704 13.2549 13.2549 13.9241 13.9241 15.3739 15.3739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2375 PWs) bands (ev): 4.0567 4.0567 4.1426 4.1426 4.2765 4.2765 4.4774 4.4774 4.5226 4.5226 4.6325 4.6325 6.8211 6.8211 7.5393 7.5393 7.5712 7.5712 7.7097 7.7097 7.9004 7.9004 7.9390 7.9390 8.2204 8.2204 8.2543 8.2543 8.3647 8.3647 8.4859 8.4859 9.4046 9.4046 9.5401 9.5401 11.1839 11.1839 11.6011 11.6011 13.2633 13.2633 14.1140 14.1140 14.8492 14.8492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8224 0.8224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2375 PWs) bands (ev): 4.0941 4.0941 4.1639 4.1639 4.4293 4.4293 4.4797 4.4797 4.5501 4.5501 4.8375 4.8375 6.5760 6.5760 7.3898 7.3898 7.6544 7.6544 7.8139 7.8139 7.8695 7.8695 7.9507 7.9507 8.2049 8.2049 8.3135 8.3135 8.4312 8.4312 8.6057 8.6057 9.2862 9.2862 10.1058 10.1058 10.5453 10.5453 11.1953 11.1953 13.2011 13.2011 13.7432 13.7432 14.3941 14.3941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6669 0.6669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2365 PWs) bands (ev): 4.0981 4.0981 4.1752 4.1752 4.4430 4.4430 4.5133 4.5133 4.5594 4.5594 5.3877 5.3877 6.5524 6.5524 7.1676 7.1676 7.6899 7.6899 7.8589 7.8589 7.9301 7.9301 8.0026 8.0026 8.1510 8.1510 8.3618 8.3618 8.4083 8.4083 8.4924 8.4924 9.4219 9.4219 9.5274 9.5274 9.9872 9.9872 11.7833 11.7833 13.1735 13.1735 13.4331 13.4331 13.6047 13.6047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2379 PWs) bands (ev): 4.1340 4.1340 4.1680 4.1680 4.4411 4.4411 4.5250 4.5250 4.5520 4.5520 5.6163 5.6163 6.7745 6.7745 6.8920 6.8920 7.7001 7.7001 7.8303 7.8303 7.9710 7.9710 8.0394 8.0394 8.1462 8.1462 8.2023 8.2023 8.4262 8.4262 8.6376 8.6376 8.7935 8.7935 9.3582 9.3582 10.0572 10.0572 12.2775 12.2775 12.8232 12.8232 13.5239 13.5239 13.7522 13.7522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2384 PWs) bands (ev): 4.1362 4.1362 4.1743 4.1743 4.4396 4.4396 4.5207 4.5207 4.5449 4.5449 5.2874 5.2874 6.5868 6.5868 7.1868 7.1868 7.6323 7.6323 7.7668 7.7668 7.8901 7.8901 7.9855 7.9855 8.0926 8.0926 8.2037 8.2037 8.3337 8.3337 8.4175 8.4175 8.7720 8.7720 9.7836 9.7836 10.6382 10.6382 12.2919 12.2919 12.9617 12.9617 13.4719 13.4719 14.4467 14.4467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2379 PWs) bands (ev): 4.1400 4.1400 4.1849 4.1849 4.4634 4.4634 4.5145 4.5145 4.5647 4.5647 5.3896 5.3896 6.1079 6.1079 7.3485 7.3485 7.5332 7.5332 7.7197 7.7197 7.8448 7.8448 7.9279 7.9279 8.0758 8.0758 8.1822 8.1822 8.2751 8.2751 8.3636 8.3636 8.5833 8.5833 10.2571 10.2571 10.8322 10.8322 12.8335 12.8335 13.0451 13.0451 13.3444 13.3444 15.2497 15.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2384 PWs) bands (ev): 4.1362 4.1362 4.1743 4.1743 4.4396 4.4396 4.5207 4.5207 4.5449 4.5449 5.2874 5.2874 6.5868 6.5868 7.1868 7.1868 7.6323 7.6323 7.7668 7.7668 7.8901 7.8901 7.9855 7.9855 8.0926 8.0926 8.2037 8.2037 8.3337 8.3337 8.4175 8.4175 8.7720 8.7720 9.7836 9.7836 10.6382 10.6382 12.2919 12.2919 12.9617 12.9617 13.4719 13.4719 14.4467 14.4467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2365 PWs) bands (ev): 4.0981 4.0981 4.1752 4.1752 4.4430 4.4430 4.5133 4.5133 4.5594 4.5594 5.3877 5.3877 6.5524 6.5524 7.1676 7.1676 7.6899 7.6899 7.8589 7.8589 7.9301 7.9301 8.0026 8.0026 8.1510 8.1510 8.3618 8.3618 8.4083 8.4083 8.4924 8.4924 9.4219 9.4219 9.5274 9.5274 9.9872 9.9872 11.7833 11.7833 13.1735 13.1735 13.4331 13.4331 13.6047 13.6047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2378 PWs) bands (ev): 4.0701 4.0701 4.1745 4.1745 4.4514 4.4514 4.5038 4.5038 4.5738 4.5738 5.5012 5.5012 6.4800 6.4800 7.2027 7.2027 7.6896 7.6896 7.8543 7.8543 7.9684 7.9684 8.0305 8.0305 8.0553 8.0553 8.3333 8.3333 8.4742 8.4742 8.6188 8.6188 9.3082 9.3082 9.4352 9.4352 10.8113 10.8113 11.0363 11.0363 13.2380 13.2380 13.3877 13.3877 13.5112 13.5112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2374 PWs) bands (ev): 4.1228 4.1228 4.1779 4.1779 4.4559 4.4559 4.5076 4.5076 4.5598 4.5598 5.5153 5.5153 6.5508 6.5508 7.0803 7.0803 7.6666 7.6666 7.7885 7.7885 7.8510 7.8510 8.0633 8.0633 8.1081 8.1081 8.2920 8.2920 8.3808 8.3808 8.4662 8.4662 8.6567 8.6567 9.6356 9.6356 10.7983 10.7983 11.7035 11.7035 13.0684 13.0684 13.4668 13.4668 14.5868 14.5868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2384 PWs) bands (ev): 4.1362 4.1362 4.1743 4.1743 4.4396 4.4396 4.5207 4.5207 4.5449 4.5449 5.2874 5.2874 6.5868 6.5868 7.1868 7.1868 7.6323 7.6323 7.7668 7.7668 7.8901 7.8901 7.9855 7.9855 8.0926 8.0926 8.2037 8.2037 8.3337 8.3337 8.4175 8.4175 8.7720 8.7720 9.7836 9.7836 10.6382 10.6382 12.2919 12.2919 12.9617 12.9617 13.4719 13.4719 14.4467 14.4467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2365 PWs) bands (ev): 4.1337 4.1337 4.1740 4.1740 4.4304 4.4304 4.5104 4.5104 4.5455 4.5455 5.1750 5.1750 6.8430 6.8430 7.2267 7.2267 7.5619 7.5619 7.6577 7.6577 7.8132 7.8132 8.0194 8.0194 8.0950 8.0950 8.1923 8.1923 8.2733 8.2733 8.3922 8.3922 8.9651 8.9651 9.3252 9.3252 11.1240 11.1240 12.4850 12.4850 12.6050 12.6050 13.9126 13.9126 14.2168 14.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2379 PWs) bands (ev): 4.1340 4.1340 4.1680 4.1680 4.4411 4.4411 4.5250 4.5250 4.5520 4.5520 5.6163 5.6163 6.7745 6.7745 6.8920 6.8920 7.7001 7.7001 7.8303 7.8303 7.9710 7.9710 8.0394 8.0394 8.1462 8.1462 8.2023 8.2023 8.4262 8.4262 8.6376 8.6376 8.7935 8.7935 9.3582 9.3582 10.0572 10.0572 12.2775 12.2775 12.8232 12.8232 13.5239 13.5239 13.7522 13.7522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2048 ev ! total energy = -403.65181377 Ry Harris-Foulkes estimate = -403.65181377 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -150.65449231 Ry hartree contribution = 127.60491582 Ry xc contribution = -142.89983143 Ry ewald contribution = -237.70224088 Ry smearing contrib. (-TS) = -0.00016497 Ry convergence has been achieved in 12 iterations Writing output data file ZrZnCu2.save init_run : 1.60s CPU 1.78s WALL ( 1 calls) electrons : 45.88s CPU 47.77s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.48s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 38.42s CPU 40.06s WALL ( 13 calls) sum_band : 6.82s CPU 6.92s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.03s WALL ( 13 calls) newd : 0.61s CPU 0.61s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 1188 calls) cegterg : 37.19s CPU 37.76s WALL ( 572 calls) Called by sum_band: sum_band:bec : 1.87s CPU 1.75s WALL ( 572 calls) addusdens : 0.28s CPU 0.29s WALL ( 13 calls) Called by *egterg: h_psi : 24.90s CPU 25.32s WALL ( 2266 calls) s_psi : 1.10s CPU 1.21s WALL ( 2266 calls) g_psi : 0.05s CPU 0.04s WALL ( 1650 calls) cdiaghg : 10.08s CPU 10.00s WALL ( 2178 calls) cegterg:over : 0.79s CPU 0.85s WALL ( 1650 calls) cegterg:upda : 0.63s CPU 0.57s WALL ( 1650 calls) cegterg:last : 0.19s CPU 0.24s WALL ( 572 calls) cdiaghg:chol : 0.56s CPU 0.56s WALL ( 2178 calls) cdiaghg:inve : 0.30s CPU 0.34s WALL ( 2178 calls) cdiaghg:para : 0.51s CPU 0.56s WALL ( 4356 calls) Called by h_psi: h_psi:vloc : 21.88s CPU 22.51s WALL ( 2266 calls) h_psi:vnl : 3.01s CPU 2.78s WALL ( 2266 calls) add_vuspsi : 1.67s CPU 1.49s WALL ( 2266 calls) General routines calbec : 1.71s CPU 1.66s WALL ( 2838 calls) fft : 0.06s CPU 0.08s WALL ( 397 calls) ffts : 0.02s CPU 0.02s WALL ( 104 calls) fftw : 24.29s CPU 25.16s WALL ( 337032 calls) interpolate : 0.03s CPU 0.04s WALL ( 104 calls) Parallel routines fft_scatter : 8.92s CPU 9.06s WALL ( 337533 calls) PWSCF : 50.71s CPU 54.03s WALL This run was terminated on: 17:40:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=