Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:40:48 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 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 26 21 6 1196 813 127 Max 27 22 8 1207 835 134 Sum 967 757 223 43297 29663 4705 bravais-lattice index = 14 lattice parameter (alat) = 7.7328 a.u. unit-cell volume = 703.2109 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 7.732759 celldm(2)= 1.000000 celldm(3)= 1.756109 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.756109 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.569441 ) PseudoPot. # 1 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. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Cu 11.00 63.54600 Cu( 1.00) P 5.00 30.97380 P( 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 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 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1898135), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1898135), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1898135), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1898135), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1898135), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1898135), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1898135), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1898135), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1898135), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1898135), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 43297 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 29663 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 228, 92) NL pseudopotentials 0.47 Mb ( 114, 272) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1207) G-vector shells 0.00 Mb ( 603) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 228, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 75.99830, renormalised to 76.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 31.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.12E-04, avg # of iterations = 2.5 total cpu time spent up to now is 10.5 secs total energy = -764.24011533 Ry Harris-Foulkes estimate = -764.52710668 Ry estimated scf accuracy < 0.36196395 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 3.4 total cpu time spent up to now is 15.2 secs total energy = -764.21744632 Ry Harris-Foulkes estimate = -764.81147471 Ry estimated scf accuracy < 1.61080558 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 2.2 total cpu time spent up to now is 19.1 secs total energy = -764.45011011 Ry Harris-Foulkes estimate = -764.46095283 Ry estimated scf accuracy < 0.01977312 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 3.4 total cpu time spent up to now is 23.8 secs total energy = -764.45040363 Ry Harris-Foulkes estimate = -764.46776999 Ry estimated scf accuracy < 0.07562159 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 2.8 total cpu time spent up to now is 27.6 secs total energy = -764.45881234 Ry Harris-Foulkes estimate = -764.45947596 Ry estimated scf accuracy < 0.00164992 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 2.7 total cpu time spent up to now is 31.5 secs total energy = -764.45894012 Ry Harris-Foulkes estimate = -764.45960476 Ry estimated scf accuracy < 0.00252994 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 2.0 total cpu time spent up to now is 34.6 secs total energy = -764.45924663 Ry Harris-Foulkes estimate = -764.45925298 Ry estimated scf accuracy < 0.00002527 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 3.1 total cpu time spent up to now is 38.8 secs total energy = -764.45925434 Ry Harris-Foulkes estimate = -764.45925460 Ry estimated scf accuracy < 0.00000104 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 2.1 total cpu time spent up to now is 42.1 secs total energy = -764.45925454 Ry Harris-Foulkes estimate = -764.45925458 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 2.1 total cpu time spent up to now is 45.3 secs total energy = -764.45925456 Ry Harris-Foulkes estimate = -764.45925457 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-11, avg # of iterations = 2.2 total cpu time spent up to now is 49.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3731 PWs) bands (ev): -1.3014 -1.3014 -0.0531 -0.0531 3.9452 3.9452 6.0407 6.0407 6.3750 6.3750 6.4001 6.4001 6.7580 6.7580 6.8218 6.8218 7.2390 7.2390 7.6248 7.6248 7.6640 7.6640 7.6749 7.6749 7.6867 7.6867 8.1364 8.1364 8.1652 8.1652 8.1846 8.1846 8.2135 8.2135 8.3107 8.3107 8.3181 8.3181 8.6213 8.6213 8.6912 8.6912 8.9644 8.9644 8.9685 8.9685 9.0826 9.0826 9.1369 9.1369 9.1492 9.1492 9.3445 9.3445 9.3759 9.3759 9.4071 9.4071 9.4543 9.4543 9.4663 9.4663 9.5818 9.5818 9.6616 9.6616 11.4999 11.4999 11.7486 11.7486 11.8314 11.8314 12.0136 12.0136 12.5116 12.5116 12.5464 12.5464 12.9977 12.9977 13.6058 13.6058 15.3169 15.3169 15.4322 15.4322 15.6302 15.6302 15.6862 15.6862 16.7801 16.7801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7528 0.7528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1898 ( 3725 PWs) bands (ev): -1.1161 -1.1161 -0.3766 -0.3766 4.4403 4.4403 5.7468 5.7468 6.4514 6.4514 6.4806 6.4806 6.6689 6.6689 6.7214 6.7214 7.1673 7.1673 7.4765 7.4765 7.4785 7.4785 7.8681 7.8681 7.8963 7.8963 8.0270 8.0270 8.0547 8.0547 8.1399 8.1399 8.2496 8.2496 8.3601 8.3601 8.5957 8.5957 8.7011 8.7011 8.7102 8.7102 8.9311 8.9311 8.9678 8.9678 9.0224 9.0224 9.2490 9.2490 9.2547 9.2547 9.3513 9.3513 9.4015 9.4015 9.4638 9.4638 9.4680 9.4680 9.4887 9.4887 9.5464 9.5464 9.6027 9.6027 10.5001 10.5001 11.7994 11.7994 11.8727 11.8727 12.2228 12.2228 12.5234 12.5234 12.5535 12.5535 12.6712 12.6712 14.3104 14.3104 14.8140 14.8140 14.8879 14.8879 15.4552 15.4552 15.5222 15.5222 17.5084 17.5084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3709 PWs) bands (ev): -1.0734 -1.0734 0.0856 0.0856 4.1994 4.1994 5.8304 5.8304 6.0013 6.0013 6.4431 6.4431 6.5839 6.5839 6.8721 6.8721 7.4589 7.4589 7.6329 7.6329 7.6722 7.6722 7.7081 7.7081 7.8072 7.8072 7.9304 7.9304 8.1635 8.1635 8.1987 8.1987 8.2506 8.2506 8.3422 8.3422 8.3684 8.3684 8.5671 8.5671 8.6550 8.6550 8.8535 8.8535 8.8958 8.8958 9.0185 9.0185 9.1024 9.1024 9.1503 9.1503 9.2024 9.2024 9.2571 9.2571 9.3439 9.3439 9.4590 9.4590 9.4859 9.4859 9.5328 9.5328 9.6150 9.6150 10.6269 10.6269 11.0039 11.0039 11.1261 11.1261 12.0033 12.0033 12.3453 12.3453 12.4668 12.4668 13.7119 13.7119 14.0921 14.0921 14.6424 14.6424 15.5108 15.5108 15.6553 15.6553 16.0283 16.0283 16.5253 16.5253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8666 0.8666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1898 ( 3723 PWs) bands (ev): -0.8991 -0.8991 -0.2014 -0.2014 4.5387 4.5387 5.6086 5.6086 6.2031 6.2031 6.5115 6.5115 6.5407 6.5407 6.7790 6.7790 7.2894 7.2894 7.5539 7.5539 7.5763 7.5763 7.7833 7.7833 7.8458 7.8458 7.8927 7.8927 8.1426 8.1426 8.2117 8.2117 8.2607 8.2607 8.3395 8.3395 8.5668 8.5668 8.6479 8.6479 8.7139 8.7139 8.8323 8.8323 8.9129 8.9129 9.0174 9.0174 9.1496 9.1496 9.1935 9.1935 9.2412 9.2412 9.3018 9.3018 9.3760 9.3760 9.4448 9.4448 9.5017 9.5017 9.5754 9.5754 9.6231 9.6231 10.4761 10.4761 10.8267 10.8267 11.0292 11.0292 11.1954 11.1954 12.2039 12.2039 13.2298 13.2298 13.4167 13.4167 13.8108 13.8108 15.0675 15.0675 15.2728 15.2728 15.4977 15.4977 16.2188 16.2188 16.6226 16.6226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3692 PWs) bands (ev): -0.4887 -0.4887 0.3510 0.3510 4.7877 4.7877 5.2001 5.2001 5.2873 5.2873 6.4315 6.4315 6.5857 6.5857 7.0723 7.0723 7.4329 7.4329 7.5928 7.5928 7.7051 7.7051 7.8151 7.8151 7.8770 7.8770 8.0349 8.0349 8.0941 8.0941 8.1294 8.1294 8.2172 8.2172 8.3359 8.3359 8.4732 8.4732 8.5243 8.5243 8.5830 8.5830 8.6860 8.6860 8.7010 8.7010 8.8979 8.8979 8.9786 8.9786 9.0346 9.0346 9.1174 9.1174 9.1633 9.1633 9.2337 9.2337 9.3879 9.3879 9.4758 9.4758 9.5241 9.5241 9.5565 9.5565 9.7273 9.7273 10.1766 10.1766 10.3069 10.3069 10.9282 10.9282 12.0419 12.0419 12.7064 12.7064 13.4146 13.4146 13.5755 13.5755 14.7744 14.7744 14.9199 14.9199 16.6577 16.6577 17.1050 17.1050 17.9346 17.9346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2757 0.2757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1898 ( 3707 PWs) bands (ev): -0.3513 -0.3513 0.1748 0.1748 4.5816 4.5816 5.0363 5.0363 5.7097 5.7097 6.5549 6.5549 6.6764 6.6764 6.9605 6.9605 7.3768 7.3768 7.5999 7.5999 7.6368 7.6368 7.7489 7.7489 7.8179 7.8179 7.9547 7.9547 8.1040 8.1040 8.1999 8.1999 8.2208 8.2208 8.4342 8.4342 8.4937 8.4937 8.6067 8.6067 8.6668 8.6668 8.6908 8.6908 8.7566 8.7566 8.9114 8.9114 8.9702 8.9702 9.0903 9.0903 9.1133 9.1133 9.1736 9.1736 9.2687 9.2687 9.4083 9.4083 9.4807 9.4807 9.6242 9.6242 9.6695 9.6695 9.8969 9.8969 10.2134 10.2134 10.3520 10.3520 10.4220 10.4220 11.5241 11.5241 12.7483 12.7483 13.1212 13.1212 13.5065 13.5065 14.3652 14.3652 15.3533 15.3533 16.7414 16.7414 17.4273 17.4273 17.9028 17.9028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3706 PWs) bands (ev): -0.0246 -0.0246 0.3920 0.3920 4.6623 4.6623 4.8081 4.8081 5.5895 5.5895 6.2339 6.2339 6.6596 6.6596 7.2074 7.2074 7.2167 7.2167 7.5908 7.5908 7.6390 7.6390 7.9158 7.9158 8.0327 8.0327 8.0535 8.0535 8.1172 8.1172 8.1666 8.1666 8.2199 8.2199 8.3510 8.3510 8.3542 8.3542 8.4243 8.4243 8.4755 8.4755 8.5802 8.5802 8.6435 8.6435 8.8144 8.8144 8.9609 8.9609 9.0722 9.0722 9.1455 9.1455 9.1772 9.1772 9.3187 9.3187 9.3428 9.3428 9.4078 9.4078 9.4594 9.4594 9.4853 9.4853 9.5867 9.5867 9.7435 9.7435 9.9255 9.9255 10.2109 10.2109 11.9423 11.9423 12.8553 12.8553 13.1620 13.1620 13.5173 13.5173 14.4470 14.4470 15.5900 15.5900 16.6743 16.6743 16.7598 16.7598 17.8112 17.8112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1898 ( 3704 PWs) bands (ev): 0.0494 0.0494 0.3438 0.3438 4.3650 4.3650 4.5738 4.5738 5.8871 5.8871 6.5053 6.5053 6.7692 6.7692 7.0776 7.0776 7.2220 7.2220 7.5843 7.5843 7.6390 7.6390 7.8081 7.8081 7.9354 7.9354 7.9710 7.9710 8.0347 8.0347 8.2431 8.2431 8.3037 8.3037 8.3580 8.3580 8.4755 8.4755 8.5307 8.5307 8.5945 8.5945 8.6197 8.6197 8.7001 8.7001 8.8271 8.8271 8.9428 8.9428 9.0811 9.0811 9.1137 9.1137 9.1921 9.1921 9.2926 9.2926 9.3320 9.3320 9.4399 9.4399 9.4733 9.4733 9.6240 9.6240 9.6766 9.6766 9.8848 9.8848 10.0642 10.0642 10.6106 10.6106 11.1339 11.1339 12.0353 12.0353 13.0461 13.0461 13.5262 13.5262 14.0668 14.0668 15.5076 15.5076 16.4911 16.4911 17.9441 17.9441 18.2727 18.2727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3816 0.3816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3707 PWs) bands (ev): -0.6630 -0.6630 0.2920 0.2920 4.6586 4.6586 5.4103 5.4103 5.5359 5.5359 6.4497 6.4497 6.5166 6.5166 6.8576 6.8576 7.5251 7.5251 7.6133 7.6133 7.6945 7.6945 7.7890 7.7890 7.8561 7.8561 7.9032 7.9032 8.0836 8.0836 8.1502 8.1502 8.2795 8.2795 8.3267 8.3267 8.4379 8.4379 8.5482 8.5482 8.5934 8.5934 8.6852 8.6852 8.7669 8.7669 8.9367 8.9367 9.0134 9.0134 9.0724 9.0724 9.1440 9.1440 9.1999 9.1999 9.3185 9.3185 9.3293 9.3293 9.4573 9.4573 9.4931 9.4931 9.6116 9.6116 10.0546 10.0546 10.1220 10.1220 10.7114 10.7114 11.3119 11.3119 11.5059 11.5059 12.7023 12.7023 13.8019 13.8019 14.4986 14.4986 15.0315 15.0315 15.3356 15.3356 15.5877 15.5877 15.8764 15.8764 17.5089 17.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1898 ( 3698 PWs) bands (ev): -0.5149 -0.5149 0.0830 0.0830 4.5615 4.5615 5.3648 5.3648 5.9359 5.9359 6.4058 6.4058 6.5624 6.5624 6.8437 6.8437 7.3523 7.3523 7.6256 7.6256 7.6509 7.6509 7.6872 7.6872 7.7521 7.7521 8.0198 8.0198 8.1570 8.1570 8.2004 8.2004 8.2733 8.2733 8.3396 8.3396 8.4683 8.4683 8.6414 8.6414 8.6836 8.6836 8.7477 8.7477 8.7806 8.7806 8.9434 8.9434 9.0047 9.0047 9.0433 9.0433 9.1470 9.1470 9.2118 9.2118 9.3371 9.3371 9.3868 9.3868 9.4740 9.4740 9.5606 9.5606 9.6603 9.6603 10.0638 10.0638 10.3426 10.3426 10.5676 10.5676 10.7770 10.7770 10.9638 10.9638 12.7000 12.7000 14.2575 14.2575 14.5680 14.5680 14.8016 14.8016 15.2945 15.2945 15.7278 15.7278 15.9811 15.9811 17.1802 17.1802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3701 PWs) bands (ev): -0.0710 -0.0710 0.4229 0.4229 4.9215 4.9215 5.0662 5.0662 5.4868 5.4868 6.2581 6.2581 6.3303 6.3303 6.5741 6.5741 7.5099 7.5099 7.5535 7.5535 7.6524 7.6524 7.8868 7.8868 7.9554 7.9554 8.0000 8.0000 8.0831 8.0831 8.1704 8.1704 8.3014 8.3014 8.3543 8.3543 8.4040 8.4040 8.4757 8.4757 8.5395 8.5395 8.6171 8.6171 8.6862 8.6862 8.8151 8.8151 8.9631 8.9631 9.0159 9.0159 9.0679 9.0679 9.1163 9.1163 9.1971 9.1971 9.3283 9.3283 9.3971 9.3971 9.5198 9.5198 9.5539 9.5539 9.6648 9.6648 9.8305 9.8305 10.1078 10.1078 10.5130 10.5130 11.0208 11.0208 12.0986 12.0986 14.0797 14.0797 14.5157 14.5157 15.1330 15.1330 15.7633 15.7633 16.9801 16.9801 17.0440 17.0440 17.5962 17.5962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1898 ( 3696 PWs) bands (ev): 0.0210 0.0210 0.3448 0.3448 4.6212 4.6212 4.7973 4.7973 5.7529 5.7529 6.2064 6.2064 6.6103 6.6103 6.8213 6.8213 7.4192 7.4192 7.5466 7.5466 7.5985 7.5985 7.7830 7.7830 7.9257 7.9257 8.0133 8.0133 8.1547 8.1547 8.2024 8.2024 8.3110 8.3110 8.3900 8.3900 8.4599 8.4599 8.5338 8.5338 8.6084 8.6084 8.6710 8.6710 8.7091 8.7091 8.7811 8.7811 8.9100 8.9100 8.9634 8.9634 9.0834 9.0834 9.1798 9.1798 9.3064 9.3064 9.3578 9.3578 9.4088 9.4088 9.5673 9.5673 9.6365 9.6365 9.7207 9.7207 9.8363 9.8363 10.2241 10.2241 10.4184 10.4184 10.5928 10.5928 12.6299 12.6299 13.1577 13.1577 14.3344 14.3344 14.7145 14.7145 15.1514 15.1514 16.6481 16.6481 17.4035 17.4035 17.9165 17.9165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3702 PWs) bands (ev): 0.3047 0.3047 0.3048 0.3048 5.3036 5.3036 5.4511 5.4511 5.4598 5.4598 5.6340 5.6340 6.0979 6.0979 6.1047 6.1047 7.5252 7.5252 7.5290 7.5290 7.6642 7.6642 7.8856 7.8856 7.9327 7.9327 7.9949 7.9949 8.0514 8.0514 8.2950 8.2950 8.3345 8.3345 8.3827 8.3827 8.4334 8.4334 8.4637 8.4637 8.5755 8.5755 8.5976 8.5976 8.6511 8.6511 8.8518 8.8518 8.9234 8.9234 8.9753 8.9753 8.9906 8.9906 9.0116 9.0116 9.1526 9.1526 9.2898 9.2898 9.3772 9.3772 9.4101 9.4101 9.7740 9.7740 9.7873 9.7873 9.8935 9.8935 10.3312 10.3312 10.4250 10.4250 10.6026 10.6026 10.6194 10.6194 15.0517 15.0517 15.0731 15.0731 16.6958 16.6958 16.6966 16.6966 16.9479 16.9479 17.3924 17.3924 17.4174 17.4174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1898 ( 3705 PWs) bands (ev): 0.3241 0.3241 0.3242 0.3242 4.9781 4.9781 4.9814 4.9814 5.3924 5.3924 5.5821 5.5821 6.6278 6.6278 6.6307 6.6307 7.4829 7.4829 7.4889 7.4889 7.5947 7.5947 7.8013 7.8013 7.8850 7.8850 8.1384 8.1384 8.1630 8.1630 8.3311 8.3311 8.3561 8.3561 8.4231 8.4231 8.4279 8.4279 8.5044 8.5044 8.5759 8.5759 8.6004 8.6004 8.6820 8.6820 8.7691 8.7691 8.8512 8.8512 8.9780 8.9780 9.0800 9.0800 9.1194 9.1194 9.1673 9.1673 9.2888 9.2888 9.4335 9.4335 9.4912 9.4912 9.6589 9.6589 9.7933 9.7933 9.8144 9.8144 9.8986 9.8986 10.4741 10.4741 10.5099 10.5099 12.0736 12.0736 13.5626 13.5626 13.5708 13.5708 15.7211 15.7211 16.9166 16.9166 16.9611 16.9611 17.0858 17.0858 17.9000 17.9000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0356 0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1898 ( 3723 PWs) bands (ev): -0.9002 -0.9002 -0.1993 -0.1993 4.5003 4.5003 5.6947 5.6947 6.1997 6.1997 6.5040 6.5040 6.5444 6.5444 6.7631 6.7631 7.2763 7.2763 7.5302 7.5302 7.5710 7.5710 7.7287 7.7287 7.8447 7.8447 7.9915 7.9915 8.1180 8.1180 8.2176 8.2176 8.2476 8.2476 8.3406 8.3406 8.5374 8.5374 8.6752 8.6752 8.7288 8.7288 8.8477 8.8477 8.9088 8.9088 8.9956 8.9956 9.1375 9.1375 9.1975 9.1975 9.2287 9.2287 9.3132 9.3132 9.3779 9.3779 9.4897 9.4897 9.5090 9.5090 9.5307 9.5307 9.5662 9.5662 10.4738 10.4738 10.7894 10.7894 11.2824 11.2824 11.3348 11.3348 11.9243 11.9243 12.7942 12.7942 13.4319 13.4319 14.0551 14.0551 15.0552 15.0552 15.5812 15.5812 15.7299 15.7299 16.4812 16.4812 16.8855 16.8855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1898 ( 3707 PWs) bands (ev): -0.3591 -0.3591 0.1882 0.1882 4.4001 4.4001 5.1531 5.1531 6.1634 6.1634 6.2067 6.2067 6.6878 6.6878 6.9493 6.9493 7.2808 7.2808 7.6277 7.6277 7.6450 7.6450 7.6974 7.6974 7.7862 7.7862 8.0149 8.0149 8.0918 8.0918 8.2782 8.2782 8.3307 8.3307 8.3766 8.3766 8.4697 8.4697 8.5766 8.5766 8.6344 8.6344 8.7059 8.7059 8.7587 8.7587 8.8872 8.8872 8.9631 8.9631 9.0097 9.0097 9.1869 9.1869 9.2356 9.2356 9.2549 9.2549 9.4254 9.4254 9.4767 9.4767 9.5144 9.5144 9.5294 9.5294 9.7636 9.7636 10.2930 10.2930 10.5899 10.5899 11.0279 11.0279 11.2346 11.2346 11.7791 11.7791 13.1829 13.1829 13.7835 13.7835 15.1612 15.1612 15.9554 15.9554 16.5665 16.5665 17.2720 17.2720 17.4332 17.4332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1898 ( 3696 PWs) bands (ev): 0.0144 0.0144 0.3542 0.3542 4.4837 4.4837 4.9105 4.9105 5.9621 5.9621 6.0811 6.0811 6.5504 6.5504 6.8259 6.8259 7.3655 7.3655 7.5765 7.5765 7.6143 7.6143 7.7660 7.7660 7.9123 7.9123 8.0026 8.0026 8.1699 8.1699 8.2518 8.2518 8.3273 8.3273 8.3619 8.3619 8.4540 8.4540 8.5355 8.5355 8.6027 8.6027 8.6414 8.6414 8.7166 8.7166 8.7641 8.7641 8.9523 8.9523 9.0024 9.0024 9.0711 9.0711 9.1658 9.1658 9.2697 9.2697 9.3524 9.3524 9.4541 9.4541 9.5199 9.5199 9.6352 9.6352 9.6872 9.6872 9.9444 9.9444 10.0493 10.0493 10.4065 10.4065 10.9304 10.9304 11.9639 11.9639 13.6965 13.6965 14.3398 14.3398 14.8543 14.8543 15.2368 15.2368 16.3565 16.3565 17.4771 17.4771 17.5409 17.5409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.0288 ev ! total energy = -764.45925457 Ry Harris-Foulkes estimate = -764.45925457 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -224.27754011 Ry hartree contribution = 216.79201152 Ry xc contribution = -276.68587815 Ry ewald contribution = -480.28762318 Ry smearing contrib. (-TS) = -0.00022464 Ry convergence has been achieved in 11 iterations Writing output data file Cu3P.save init_run : 1.54s CPU 1.60s WALL ( 1 calls) electrons : 44.68s CPU 45.44s WALL ( 1 calls) Called by init_run: wfcinit : 1.25s CPU 1.28s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 37.45s CPU 38.05s WALL ( 12 calls) sum_band : 6.07s CPU 6.16s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.03s WALL ( 12 calls) newd : 1.16s CPU 1.18s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 425 calls) cegterg : 35.66s CPU 36.13s WALL ( 204 calls) Called by sum_band: sum_band:bec : 1.89s CPU 1.85s WALL ( 204 calls) addusdens : 0.40s CPU 0.40s WALL ( 12 calls) Called by *egterg: h_psi : 20.06s CPU 20.45s WALL ( 757 calls) s_psi : 4.05s CPU 4.07s WALL ( 757 calls) g_psi : 0.05s CPU 0.04s WALL ( 536 calls) cdiaghg : 9.13s CPU 9.21s WALL ( 723 calls) cegterg:over : 1.36s CPU 1.31s WALL ( 536 calls) cegterg:upda : 0.82s CPU 0.87s WALL ( 536 calls) cegterg:last : 0.36s CPU 0.38s WALL ( 204 calls) cdiaghg:chol : 0.57s CPU 0.55s WALL ( 723 calls) cdiaghg:inve : 0.38s CPU 0.40s WALL ( 723 calls) cdiaghg:para : 0.70s CPU 0.69s WALL ( 1446 calls) Called by h_psi: h_psi:vloc : 14.44s CPU 14.70s WALL ( 757 calls) h_psi:vnl : 5.56s CPU 5.68s WALL ( 757 calls) add_vuspsi : 3.17s CPU 3.16s WALL ( 757 calls) General routines calbec : 3.22s CPU 3.46s WALL ( 961 calls) fft : 0.06s CPU 0.06s WALL ( 366 calls) ffts : 0.01s CPU 0.01s WALL ( 96 calls) fftw : 16.17s CPU 16.47s WALL ( 240248 calls) interpolate : 0.02s CPU 0.03s WALL ( 96 calls) Parallel routines fft_scatter : 6.43s CPU 6.72s WALL ( 240710 calls) PWSCF : 49.12s CPU 51.22s WALL This run was terminated on: 17:41:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=