Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:52 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 119 50 14 5166 1391 214 Max 121 51 15 5169 1419 217 Sum 4303 1801 511 186029 50557 7727 bravais-lattice index = 14 lattice parameter (alat) = 9.8748 a.u. unit-cell volume = 680.8788 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 639.0000 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)= 9.874799 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Pb 14.00 207.20000 Pb( 1.00) Na 9.00 22.98980 Na( 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 186029 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 50557 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 364, 52) NL pseudopotentials 0.27 Mb ( 182, 96) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 5169) G-vector shells 0.01 Mb ( 984) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 364, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.15 Mb ( 96, 2, 52) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 43.98252, renormalised to 44.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 4.2 total cpu time spent up to now is 22.5 secs total energy = -430.05857643 Ry Harris-Foulkes estimate = -430.10814894 Ry estimated scf accuracy < 0.06620529 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 3.5 total cpu time spent up to now is 31.6 secs total energy = -430.07393735 Ry Harris-Foulkes estimate = -430.10033323 Ry estimated scf accuracy < 0.04630189 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 3.0 total cpu time spent up to now is 40.0 secs total energy = -430.08553930 Ry Harris-Foulkes estimate = -430.08582012 Ry estimated scf accuracy < 0.00086416 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 4.5 total cpu time spent up to now is 48.4 secs total energy = -430.08570494 Ry Harris-Foulkes estimate = -430.08571329 Ry estimated scf accuracy < 0.00003887 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-08, avg # of iterations = 2.9 total cpu time spent up to now is 57.1 secs total energy = -430.08571392 Ry Harris-Foulkes estimate = -430.08571495 Ry estimated scf accuracy < 0.00000280 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 65.9 secs total energy = -430.08571462 Ry Harris-Foulkes estimate = -430.08571464 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 3.7 total cpu time spent up to now is 75.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6231 PWs) bands (ev): -45.5528 -45.5528 -45.4573 -45.4573 -17.6100 -17.6100 -17.5092 -17.5092 -17.4320 -17.4320 -17.4320 -17.4320 -17.3310 -17.3310 -17.3310 -17.3310 -10.3977 -10.3977 -10.3977 -10.3977 -7.8530 -7.8530 -7.8388 -7.8388 -7.8388 -7.8388 -1.7053 -1.7053 -1.7053 -1.7053 -1.6780 -1.6780 -1.0601 -1.0601 -1.0052 -1.0052 -1.0052 -1.0052 5.9944 5.9944 6.8876 6.8876 8.4058 8.4058 8.4058 8.4058 9.4927 9.4927 9.7092 9.7092 9.7092 9.7092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 6279 PWs) bands (ev): -45.5528 -45.5528 -45.4574 -45.4574 -17.6098 -17.6098 -17.5118 -17.5118 -17.4329 -17.4329 -17.4297 -17.4297 -17.3319 -17.3319 -17.3305 -17.3305 -10.3978 -10.3976 -10.3975 -10.3975 -7.8527 -7.8527 -7.8390 -7.8390 -7.8382 -7.8374 -1.7802 -1.7802 -1.7090 -1.6997 -1.4929 -1.4929 -1.0388 -1.0388 -1.0051 -0.9963 -0.9739 -0.9739 5.0368 5.0368 6.9153 6.9153 7.7931 7.7931 8.0111 8.0152 9.8529 9.8529 10.1442 10.1634 10.2421 10.2421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 6291 PWs) bands (ev): -45.5527 -45.5527 -45.4575 -45.4575 -17.6092 -17.6092 -17.5166 -17.5166 -17.4341 -17.4341 -17.4250 -17.4250 -17.3337 -17.3337 -17.3293 -17.3293 -10.3974 -10.3973 -10.3969 -10.3969 -7.8516 -7.8516 -7.8393 -7.8393 -7.8360 -7.8352 -1.8178 -1.8178 -1.7073 -1.6980 -1.3088 -1.3088 -1.0319 -1.0319 -0.9958 -0.9870 -0.7194 -0.7194 3.6633 3.6633 6.6598 6.6598 7.2318 7.2318 7.5660 7.5680 9.9674 9.9674 10.1307 10.1409 11.3285 11.3285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3502 0.3172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 6322 PWs) bands (ev): -45.5527 -45.5527 -45.4576 -45.4576 -17.6090 -17.6090 -17.5189 -17.5189 -17.4349 -17.4349 -17.4228 -17.4228 -17.3346 -17.3346 -17.3288 -17.3288 -10.3973 -10.3973 -10.3967 -10.3967 -7.8512 -7.8512 -7.8396 -7.8396 -7.8345 -7.8345 -1.8306 -1.8306 -1.7019 -1.7019 -1.2656 -1.2656 -1.0327 -1.0327 -0.9866 -0.9866 -0.4732 -0.4732 3.0173 3.0173 6.5303 6.5303 7.0567 7.0567 7.4057 7.4057 9.8588 9.8588 9.9640 9.9640 11.1571 11.1571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 6279 PWs) bands (ev): -45.5528 -45.5528 -45.4574 -45.4574 -17.6098 -17.6098 -17.5118 -17.5118 -17.4329 -17.4329 -17.4297 -17.4297 -17.3319 -17.3319 -17.3305 -17.3305 -10.3978 -10.3976 -10.3975 -10.3975 -7.8527 -7.8527 -7.8390 -7.8390 -7.8382 -7.8374 -1.7802 -1.7802 -1.7090 -1.6997 -1.4929 -1.4929 -1.0388 -1.0388 -1.0051 -0.9963 -0.9739 -0.9739 5.0368 5.0368 6.9153 6.9153 7.7931 7.7931 8.0111 8.0152 9.8529 9.8529 10.1442 10.1634 10.2421 10.2421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 6306 PWs) bands (ev): -45.5528 -45.5528 -45.4574 -45.4574 -17.6098 -17.6098 -17.5127 -17.5127 -17.4321 -17.4321 -17.4300 -17.4300 -17.3317 -17.3317 -17.3309 -17.3309 -10.3979 -10.3979 -10.3974 -10.3974 -7.8526 -7.8526 -7.8387 -7.8387 -7.8380 -7.8380 -1.7892 -1.7892 -1.7007 -1.7007 -1.4556 -1.4556 -1.0285 -1.0285 -1.0061 -1.0061 -0.9556 -0.9556 4.9632 4.9632 6.6044 6.6044 7.3501 7.3501 8.5969 8.5969 8.9209 8.9209 10.7078 10.7078 10.9858 10.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 6310 PWs) bands (ev): -45.5527 -45.5527 -45.4575 -45.4575 -17.6096 -17.6089 -17.5177 -17.5155 -17.4335 -17.4327 -17.4276 -17.4247 -17.3337 -17.3326 -17.3301 -17.3297 -10.3976 -10.3975 -10.3969 -10.3969 -7.8520 -7.8518 -7.8387 -7.8386 -7.8366 -7.8360 -1.8396 -1.7924 -1.7023 -1.6918 -1.3691 -1.2614 -1.0229 -1.0218 -0.9979 -0.9968 -0.7741 -0.7247 3.9532 4.0374 5.9243 6.2262 6.6635 6.7743 8.4834 8.4968 9.1306 9.3996 10.4053 10.4918 11.1647 11.1712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 6300 PWs) bands (ev): -45.5526 -45.5526 -45.4576 -45.4576 -17.6096 -17.6081 -17.5217 -17.5174 -17.4346 -17.4340 -17.4252 -17.4204 -17.3354 -17.3336 -17.3290 -17.3287 -10.3972 -10.3972 -10.3967 -10.3965 -7.8513 -7.8509 -7.8390 -7.8387 -7.8350 -7.8349 -1.8666 -1.7951 -1.6991 -1.6909 -1.3384 -1.1917 -1.0264 -1.0247 -0.9891 -0.9884 -0.4603 -0.3979 3.1440 3.2466 5.3957 5.6991 6.5614 6.6594 8.2164 8.2813 9.6354 9.7545 10.6917 10.6933 11.4026 11.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 6315 PWs) bands (ev): -45.5527 -45.5527 -45.4575 -45.4575 -17.6097 -17.6082 -17.5210 -17.5167 -17.4345 -17.4343 -17.4255 -17.4210 -17.3351 -17.3337 -17.3290 -17.3290 -10.3973 -10.3972 -10.3968 -10.3967 -7.8514 -7.8510 -7.8390 -7.8388 -7.8356 -7.8350 -1.8647 -1.7887 -1.6953 -1.6953 -1.3554 -1.1951 -1.0291 -1.0245 -0.9920 -0.9873 -0.5528 -0.4802 3.3350 3.4558 5.2959 5.6103 6.8780 6.9807 8.2243 8.3347 9.8889 9.8957 10.4144 10.4188 11.5196 11.6950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 6309 PWs) bands (ev): -45.5528 -45.5528 -45.4575 -45.4575 -17.6099 -17.6091 -17.5162 -17.5139 -17.4335 -17.4334 -17.4279 -17.4258 -17.3333 -17.3327 -17.3299 -17.3298 -10.3976 -10.3975 -10.3972 -10.3972 -7.8521 -7.8520 -7.8390 -7.8390 -7.8372 -7.8363 -1.8341 -1.7775 -1.7023 -1.6959 -1.4220 -1.2944 -1.0327 -1.0244 -1.0005 -0.9937 -0.8776 -0.8163 4.2474 4.3632 5.8614 6.2092 7.3398 7.5294 8.3110 8.4312 9.9066 9.9790 10.1384 10.1678 10.6050 10.7229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 6291 PWs) bands (ev): -45.5527 -45.5527 -45.4575 -45.4575 -17.6092 -17.6092 -17.5166 -17.5166 -17.4341 -17.4341 -17.4250 -17.4250 -17.3337 -17.3337 -17.3293 -17.3293 -10.3974 -10.3973 -10.3969 -10.3969 -7.8516 -7.8516 -7.8393 -7.8393 -7.8360 -7.8352 -1.8178 -1.8178 -1.7073 -1.6980 -1.3088 -1.3088 -1.0319 -1.0319 -0.9958 -0.9870 -0.7194 -0.7194 3.6633 3.6633 6.6598 6.6598 7.2318 7.2318 7.5660 7.5680 9.9674 9.9674 10.1307 10.1409 11.3285 11.3285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3502 0.3172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 6310 PWs) bands (ev): -45.5527 -45.5527 -45.4575 -45.4575 -17.6096 -17.6089 -17.5177 -17.5155 -17.4335 -17.4327 -17.4276 -17.4247 -17.3337 -17.3326 -17.3301 -17.3297 -10.3976 -10.3975 -10.3969 -10.3969 -7.8520 -7.8518 -7.8387 -7.8386 -7.8366 -7.8360 -1.8396 -1.7924 -1.7023 -1.6918 -1.3691 -1.2614 -1.0229 -1.0218 -0.9979 -0.9968 -0.7741 -0.7247 3.9532 4.0374 5.9243 6.2262 6.6635 6.7743 8.4834 8.4968 9.1306 9.3996 10.4053 10.4918 11.1647 11.1712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 6302 PWs) bands (ev): -45.5527 -45.5527 -45.4575 -45.4575 -17.6089 -17.6089 -17.5188 -17.5188 -17.4317 -17.4317 -17.4259 -17.4259 -17.3326 -17.3326 -17.3305 -17.3305 -10.3977 -10.3977 -10.3964 -10.3964 -7.8519 -7.8519 -7.8380 -7.8380 -7.8358 -7.8358 -1.8292 -1.8292 -1.6925 -1.6925 -1.2739 -1.2739 -1.0106 -1.0106 -0.9968 -0.9968 -0.5805 -0.5805 3.6994 3.6994 5.8599 5.8599 6.4081 6.4081 7.7338 7.7338 8.3958 8.3958 11.7213 11.7213 12.5578 12.5578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 6305 PWs) bands (ev): -45.5526 -45.5526 -45.4576 -45.4576 -17.6093 -17.6078 -17.5230 -17.5189 -17.4337 -17.4308 -17.4275 -17.4204 -17.3351 -17.3322 -17.3303 -17.3291 -10.3974 -10.3974 -10.3964 -10.3962 -7.8516 -7.8511 -7.8382 -7.8375 -7.8354 -7.8349 -1.8693 -1.8069 -1.6939 -1.6828 -1.3175 -1.1892 -1.0174 -1.0045 -0.9981 -0.9854 -0.3394 -0.2881 3.2020 3.3374 5.0524 5.3776 6.0415 6.1335 7.8175 7.8638 8.8711 9.1033 11.5996 11.7043 12.4030 12.4544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 6295 PWs) bands (ev): -45.5526 -45.5526 -45.4576 -45.4576 -17.6097 -17.6074 -17.5240 -17.5178 -17.4345 -17.4331 -17.4261 -17.4183 -17.3361 -17.3333 -17.3290 -17.3285 -10.3971 -10.3971 -10.3966 -10.3963 -7.8512 -7.8505 -7.8384 -7.8373 -7.8359 -7.8349 -1.8831 -1.7890 -1.6935 -1.6800 -1.3555 -1.1631 -1.0208 -1.0166 -0.9919 -0.9846 -0.3177 -0.2412 3.1654 3.4171 4.4860 4.9080 6.3314 6.4012 8.0677 8.0758 10.4041 10.9530 11.1932 11.2247 11.5559 11.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 6315 PWs) bands (ev): -45.5527 -45.5527 -45.4575 -45.4575 -17.6097 -17.6082 -17.5210 -17.5167 -17.4345 -17.4343 -17.4255 -17.4210 -17.3351 -17.3337 -17.3290 -17.3290 -10.3973 -10.3972 -10.3968 -10.3967 -7.8514 -7.8510 -7.8390 -7.8388 -7.8356 -7.8350 -1.8647 -1.7887 -1.6953 -1.6953 -1.3554 -1.1951 -1.0291 -1.0245 -0.9920 -0.9873 -0.5528 -0.4802 3.3350 3.4558 5.2959 5.6103 6.8780 6.9807 8.2243 8.3347 9.8889 9.8957 10.4144 10.4188 11.5196 11.6949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 6322 PWs) bands (ev): -45.5527 -45.5527 -45.4576 -45.4576 -17.6090 -17.6090 -17.5189 -17.5189 -17.4349 -17.4349 -17.4228 -17.4228 -17.3346 -17.3346 -17.3288 -17.3288 -10.3973 -10.3973 -10.3967 -10.3967 -7.8512 -7.8512 -7.8396 -7.8396 -7.8345 -7.8345 -1.8306 -1.8306 -1.7019 -1.7019 -1.2656 -1.2656 -1.0327 -1.0327 -0.9866 -0.9866 -0.4732 -0.4732 3.0173 3.0173 6.5303 6.5303 7.0567 7.0567 7.4057 7.4057 9.8588 9.8588 9.9640 9.9640 11.1571 11.1571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 6300 PWs) bands (ev): -45.5526 -45.5526 -45.4576 -45.4576 -17.6096 -17.6081 -17.5217 -17.5174 -17.4346 -17.4340 -17.4252 -17.4204 -17.3354 -17.3336 -17.3290 -17.3287 -10.3972 -10.3972 -10.3967 -10.3965 -7.8513 -7.8509 -7.8390 -7.8387 -7.8350 -7.8349 -1.8666 -1.7951 -1.6991 -1.6909 -1.3384 -1.1917 -1.0264 -1.0247 -0.9891 -0.9884 -0.4603 -0.3979 3.1440 3.2466 5.3957 5.6991 6.5614 6.6594 8.2164 8.2813 9.6354 9.7545 10.6917 10.6933 11.4026 11.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 6305 PWs) bands (ev): -45.5526 -45.5526 -45.4576 -45.4576 -17.6093 -17.6078 -17.5230 -17.5189 -17.4337 -17.4308 -17.4275 -17.4204 -17.3351 -17.3322 -17.3303 -17.3291 -10.3974 -10.3974 -10.3964 -10.3962 -7.8516 -7.8511 -7.8382 -7.8375 -7.8354 -7.8349 -1.8693 -1.8069 -1.6939 -1.6828 -1.3175 -1.1892 -1.0174 -1.0045 -0.9981 -0.9854 -0.3394 -0.2881 3.2020 3.3374 5.0524 5.3776 6.0415 6.1335 7.8175 7.8638 8.8711 9.1033 11.5996 11.7043 12.4030 12.4544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 6346 PWs) bands (ev): -45.5526 -45.5526 -45.4576 -45.4576 -17.6085 -17.6085 -17.5218 -17.5218 -17.4317 -17.4317 -17.4243 -17.4243 -17.3331 -17.3331 -17.3304 -17.3304 -10.3977 -10.3977 -10.3962 -10.3962 -7.8518 -7.8518 -7.8381 -7.8381 -7.8346 -7.8346 -1.8433 -1.8433 -1.6887 -1.6887 -1.2427 -1.2427 -1.0104 -1.0104 -0.9864 -0.9864 -0.2392 -0.2392 3.0902 3.0902 5.5649 5.5649 6.0776 6.0776 7.4392 7.4392 7.9171 7.9171 12.9007 12.9007 13.9349 13.9349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 6310 PWs) bands (ev): -45.5527 -45.5527 -45.4575 -45.4575 -17.6096 -17.6089 -17.5177 -17.5155 -17.4335 -17.4327 -17.4276 -17.4247 -17.3337 -17.3326 -17.3301 -17.3297 -10.3976 -10.3975 -10.3969 -10.3969 -7.8520 -7.8518 -7.8387 -7.8386 -7.8366 -7.8360 -1.8396 -1.7924 -1.7023 -1.6918 -1.3691 -1.2614 -1.0229 -1.0218 -0.9979 -0.9968 -0.7741 -0.7247 3.9532 4.0374 5.9243 6.2262 6.6635 6.7743 8.4834 8.4968 9.1306 9.3996 10.4053 10.4918 11.1647 11.1712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6309 PWs) bands (ev): -45.5528 -45.5528 -45.4575 -45.4575 -17.6099 -17.6091 -17.5162 -17.5139 -17.4335 -17.4334 -17.4279 -17.4258 -17.3333 -17.3327 -17.3299 -17.3298 -10.3976 -10.3975 -10.3972 -10.3972 -7.8521 -7.8520 -7.8390 -7.8390 -7.8372 -7.8363 -1.8341 -1.7775 -1.7023 -1.6959 -1.4220 -1.2944 -1.0327 -1.0244 -1.0005 -0.9937 -0.8776 -0.8163 4.2474 4.3632 5.8614 6.2092 7.3398 7.5294 8.3110 8.4312 9.9066 9.9790 10.1384 10.1678 10.6050 10.7229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 6309 PWs) bands (ev): -45.5526 -45.5526 -45.4576 -45.4576 -17.6096 -17.6080 -17.5219 -17.5172 -17.4342 -17.4326 -17.4269 -17.4206 -17.3352 -17.3329 -17.3295 -17.3290 -10.3974 -10.3973 -10.3967 -10.3965 -7.8515 -7.8510 -7.8384 -7.8380 -7.8359 -7.8354 -1.8694 -1.7908 -1.6947 -1.6858 -1.3544 -1.1846 -1.0199 -1.0170 -0.9952 -0.9894 -0.5058 -0.4331 3.4317 3.6020 5.0549 5.4543 6.0965 6.3768 8.8300 9.0618 9.1711 9.5099 10.1276 10.2140 12.0124 12.3729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 6324 PWs) bands (ev): -45.5526 -45.5526 -45.4576 -45.4576 -17.6098 -17.6075 -17.5241 -17.5179 -17.4347 -17.4328 -17.4266 -17.4182 -17.3363 -17.3332 -17.3290 -17.3286 -10.3972 -10.3970 -10.3968 -10.3964 -7.8513 -7.8505 -7.8384 -7.8375 -7.8356 -7.8354 -1.8830 -1.7894 -1.6917 -1.6817 -1.3560 -1.1614 -1.0209 -1.0168 -0.9919 -0.9856 -0.3164 -0.2419 3.1493 3.3671 4.6952 5.1174 5.8164 6.0433 8.9153 9.1749 9.5833 9.6884 10.7247 11.1540 11.5078 11.5940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 6300 PWs) bands (ev): -45.5526 -45.5526 -45.4576 -45.4576 -17.6096 -17.6081 -17.5217 -17.5174 -17.4346 -17.4340 -17.4252 -17.4204 -17.3354 -17.3336 -17.3290 -17.3287 -10.3972 -10.3972 -10.3967 -10.3965 -7.8513 -7.8509 -7.8390 -7.8387 -7.8350 -7.8349 -1.8666 -1.7951 -1.6991 -1.6909 -1.3384 -1.1917 -1.0264 -1.0247 -0.9891 -0.9884 -0.4603 -0.3979 3.1440 3.2466 5.3957 5.6991 6.5614 6.6594 8.2164 8.2813 9.6354 9.7545 10.6917 10.6933 11.4026 11.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 6315 PWs) bands (ev): -45.5527 -45.5527 -45.4575 -45.4575 -17.6097 -17.6082 -17.5210 -17.5167 -17.4345 -17.4343 -17.4255 -17.4210 -17.3351 -17.3337 -17.3290 -17.3290 -10.3973 -10.3972 -10.3968 -10.3967 -7.8514 -7.8510 -7.8390 -7.8388 -7.8356 -7.8350 -1.8647 -1.7887 -1.6953 -1.6953 -1.3554 -1.1951 -1.0291 -1.0245 -0.9920 -0.9873 -0.5528 -0.4802 3.3350 3.4558 5.2959 5.6103 6.8780 6.9807 8.2242 8.3347 9.8889 9.8957 10.4144 10.4188 11.5196 11.6949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 6309 PWs) bands (ev): -45.5526 -45.5526 -45.4576 -45.4576 -17.6096 -17.6080 -17.5219 -17.5172 -17.4342 -17.4326 -17.4269 -17.4206 -17.3352 -17.3329 -17.3295 -17.3290 -10.3974 -10.3973 -10.3967 -10.3965 -7.8515 -7.8510 -7.8384 -7.8380 -7.8359 -7.8354 -1.8694 -1.7908 -1.6947 -1.6858 -1.3544 -1.1846 -1.0199 -1.0170 -0.9952 -0.9894 -0.5058 -0.4331 3.4317 3.6020 5.0549 5.4543 6.0965 6.3768 8.8300 9.0618 9.1711 9.5099 10.1276 10.2140 12.0124 12.3728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 6305 PWs) bands (ev): -45.5526 -45.5526 -45.4576 -45.4576 -17.6093 -17.6078 -17.5230 -17.5189 -17.4337 -17.4308 -17.4275 -17.4204 -17.3351 -17.3322 -17.3303 -17.3291 -10.3974 -10.3974 -10.3964 -10.3962 -7.8516 -7.8511 -7.8382 -7.8375 -7.8354 -7.8349 -1.8693 -1.8069 -1.6939 -1.6828 -1.3175 -1.1892 -1.0174 -1.0045 -0.9981 -0.9854 -0.3394 -0.2881 3.2020 3.3374 5.0524 5.3776 6.0415 6.1335 7.8175 7.8638 8.8711 9.1033 11.5996 11.7043 12.4030 12.4544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 6310 PWs) bands (ev): -45.5526 -45.5526 -45.4576 -45.4576 -17.6095 -17.6074 -17.5245 -17.5188 -17.4343 -17.4302 -17.4284 -17.4183 -17.3361 -17.3324 -17.3299 -17.3287 -10.3973 -10.3972 -10.3965 -10.3961 -7.8515 -7.8507 -7.8381 -7.8368 -7.8358 -7.8352 -1.8818 -1.7988 -1.6903 -1.6798 -1.3378 -1.1661 -1.0187 -1.0046 -0.9976 -0.9833 -0.2401 -0.1781 3.1123 3.3112 4.8560 5.3119 5.4583 5.4796 8.6492 8.7927 9.0706 9.3645 11.1540 11.2102 11.8049 12.0053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 6324 PWs) bands (ev): -45.5526 -45.5526 -45.4576 -45.4576 -17.6098 -17.6075 -17.5241 -17.5179 -17.4347 -17.4328 -17.4266 -17.4182 -17.3363 -17.3332 -17.3290 -17.3286 -10.3972 -10.3970 -10.3968 -10.3964 -7.8513 -7.8505 -7.8384 -7.8375 -7.8356 -7.8354 -1.8830 -1.7894 -1.6917 -1.6817 -1.3560 -1.1614 -1.0209 -1.0168 -0.9919 -0.9856 -0.3164 -0.2419 3.1493 3.3671 4.6952 5.1174 5.8164 6.0433 8.9153 9.1749 9.5833 9.6884 10.7247 11.1540 11.5078 11.5940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 6295 PWs) bands (ev): -45.5526 -45.5526 -45.4576 -45.4576 -17.6097 -17.6074 -17.5240 -17.5178 -17.4345 -17.4331 -17.4261 -17.4183 -17.3361 -17.3333 -17.3290 -17.3285 -10.3971 -10.3971 -10.3966 -10.3963 -7.8512 -7.8505 -7.8384 -7.8373 -7.8359 -7.8349 -1.8831 -1.7890 -1.6935 -1.6800 -1.3555 -1.1631 -1.0208 -1.0166 -0.9919 -0.9846 -0.3177 -0.2412 3.1654 3.4171 4.4860 4.9080 6.3314 6.4012 8.0677 8.0757 10.4041 10.9530 11.1932 11.2247 11.5559 11.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 6324 PWs) bands (ev): -45.5526 -45.5526 -45.4576 -45.4576 -17.6098 -17.6075 -17.5241 -17.5179 -17.4347 -17.4328 -17.4266 -17.4182 -17.3363 -17.3332 -17.3290 -17.3286 -10.3972 -10.3970 -10.3968 -10.3964 -7.8513 -7.8505 -7.8384 -7.8375 -7.8356 -7.8354 -1.8830 -1.7894 -1.6917 -1.6817 -1.3560 -1.1614 -1.0209 -1.0168 -0.9919 -0.9856 -0.3164 -0.2419 3.1493 3.3671 4.6952 5.1174 5.8164 6.0433 8.9153 9.1749 9.5833 9.6884 10.7247 11.1540 11.5078 11.5940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5576 ev ! total energy = -430.08571466 Ry Harris-Foulkes estimate = -430.08571466 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -223.17277528 Ry hartree contribution = 134.71091646 Ry xc contribution = -84.82130997 Ry ewald contribution = -256.80247928 Ry smearing contrib. (-TS) = -0.00006660 Ry convergence has been achieved in 7 iterations Writing output data file Na2CdPb.save init_run : 6.32s CPU 3.36s WALL ( 1 calls) electrons : 132.06s CPU 69.43s WALL ( 1 calls) Called by init_run: wfcinit : 4.66s CPU 2.39s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 109.28s CPU 56.92s WALL ( 8 calls) sum_band : 19.58s CPU 10.54s WALL ( 8 calls) v_of_rho : 0.22s CPU 0.11s WALL ( 8 calls) v_h : 0.02s CPU 0.01s WALL ( 8 calls) v_xc : 0.20s CPU 0.10s WALL ( 8 calls) newd : 3.06s CPU 1.92s WALL ( 8 calls) mix_rho : 0.11s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.15s WALL ( 544 calls) cegterg : 106.54s CPU 55.51s WALL ( 256 calls) Called by sum_band: sum_band:bec : 2.02s CPU 1.03s WALL ( 256 calls) addusdens : 2.40s CPU 1.66s WALL ( 8 calls) Called by *egterg: h_psi : 78.00s CPU 40.62s WALL ( 1202 calls) s_psi : 2.55s CPU 1.35s WALL ( 1202 calls) g_psi : 0.15s CPU 0.06s WALL ( 914 calls) cdiaghg : 20.74s CPU 10.79s WALL ( 1138 calls) cegterg:over : 3.42s CPU 1.73s WALL ( 914 calls) cegterg:upda : 2.73s CPU 1.44s WALL ( 914 calls) cegterg:last : 0.74s CPU 0.42s WALL ( 256 calls) cdiaghg:chol : 1.20s CPU 0.61s WALL ( 1138 calls) cdiaghg:inve : 0.63s CPU 0.35s WALL ( 1138 calls) cdiaghg:para : 1.14s CPU 0.63s WALL ( 2276 calls) Called by h_psi: h_psi:vloc : 72.28s CPU 37.69s WALL ( 1202 calls) h_psi:vnl : 5.51s CPU 2.83s WALL ( 1202 calls) add_vuspsi : 3.06s CPU 1.54s WALL ( 1202 calls) General routines calbec : 3.27s CPU 1.70s WALL ( 1458 calls) fft : 0.50s CPU 0.27s WALL ( 242 calls) ffts : 0.07s CPU 0.04s WALL ( 64 calls) fftw : 78.71s CPU 40.99s WALL ( 183376 calls) interpolate : 0.17s CPU 0.09s WALL ( 64 calls) Parallel routines fft_scatter : 35.89s CPU 18.72s WALL ( 183682 calls) PWSCF : 2m22.99s CPU 1m18.51s WALL This run was terminated on: 15:42:10 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=