Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:29:56 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 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 18 5 1058 636 101 Max 28 19 6 1063 661 108 Sum 955 673 199 38155 23307 3753 bravais-lattice index = 14 lattice parameter (alat) = 7.1791 a.u. unit-cell volume = 519.5728 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 7.179069 celldm(2)= 1.000000 celldm(3)= 1.621479 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 1.621479 ) 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 0.616721 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 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 1271 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 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 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 Hf 12.00 178.49000 Hf( 1.00) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1541802), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3083604), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1541802), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3083604), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1541802), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3083604), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1541802), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3083604), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1541802), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3083604), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1541802), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3083604), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1541802), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3083604), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1541802), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3083604), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1541802), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1541802), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1541802), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1541802), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 38155 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 23307 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 188, 52) NL pseudopotentials 0.24 Mb ( 94, 170) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1060) G-vector shells 0.00 Mb ( 492) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 188, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.27 Mb ( 170, 2, 52) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 43.99741, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 36.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.54E-04, avg # of iterations = 2.0 total cpu time spent up to now is 8.6 secs total energy = -398.75268183 Ry Harris-Foulkes estimate = -399.02064160 Ry estimated scf accuracy < 0.34769808 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-04, avg # of iterations = 3.5 total cpu time spent up to now is 11.8 secs total energy = -398.70182521 Ry Harris-Foulkes estimate = -399.24689918 Ry estimated scf accuracy < 1.46242290 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-04, avg # of iterations = 3.3 total cpu time spent up to now is 14.7 secs total energy = -398.91174752 Ry Harris-Foulkes estimate = -398.97069170 Ry estimated scf accuracy < 0.16762025 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-04, avg # of iterations = 2.4 total cpu time spent up to now is 16.9 secs total energy = -398.94342714 Ry Harris-Foulkes estimate = -398.94814818 Ry estimated scf accuracy < 0.01713607 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-05, avg # of iterations = 2.6 total cpu time spent up to now is 19.3 secs total energy = -398.94562615 Ry Harris-Foulkes estimate = -398.94621816 Ry estimated scf accuracy < 0.00141916 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-06, avg # of iterations = 4.0 total cpu time spent up to now is 22.4 secs total energy = -398.94596862 Ry Harris-Foulkes estimate = -398.94608216 Ry estimated scf accuracy < 0.00045419 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 2.0 total cpu time spent up to now is 24.4 secs total energy = -398.94601672 Ry Harris-Foulkes estimate = -398.94601917 Ry estimated scf accuracy < 0.00000714 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.7 total cpu time spent up to now is 27.6 secs total energy = -398.94602159 Ry Harris-Foulkes estimate = -398.94602221 Ry estimated scf accuracy < 0.00000402 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 29.4 secs total energy = -398.94602134 Ry Harris-Foulkes estimate = -398.94602170 Ry estimated scf accuracy < 0.00000131 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 2.3 total cpu time spent up to now is 31.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2875 PWs) bands (ev): -50.1780 -50.1780 -24.5030 -24.5030 -16.8252 -16.8252 -16.7618 -16.7618 -0.8025 -0.8025 1.3743 1.3743 5.2861 5.2861 7.6163 7.6163 7.7050 7.7050 7.8449 7.8449 7.9064 7.9064 8.2151 8.2151 8.5114 8.5114 8.5809 8.5809 9.4720 9.4720 9.4814 9.4814 9.4825 9.4825 10.2903 10.2903 10.4290 10.4290 12.2509 12.2509 12.7103 12.7103 12.9369 12.9369 12.9995 12.9995 13.0373 13.0373 13.0397 13.0397 15.3907 15.3907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1542 ( 2906 PWs) bands (ev): -50.1781 -50.1781 -24.5033 -24.5033 -16.8257 -16.8257 -16.7619 -16.7619 -0.6123 -0.6123 0.9513 0.9513 5.7974 5.7974 7.4423 7.4423 7.5038 7.5038 8.0222 8.0222 8.1275 8.1275 8.2265 8.2265 8.6280 8.6280 8.7163 8.7163 9.3851 9.3851 9.3898 9.3898 9.4578 9.4578 10.2586 10.2586 10.3649 10.3649 11.0989 11.0989 12.6377 12.6377 12.6981 12.6981 13.0243 13.0243 13.1150 13.1150 13.7066 13.7066 14.9438 14.9438 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 0.0094 0.0094 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3084 ( 2894 PWs) bands (ev): -50.1780 -50.1780 -24.5032 -24.5032 -16.8257 -16.8257 -16.7618 -16.7618 -0.2824 -0.2824 0.4271 0.4271 6.3543 6.3543 7.3451 7.3451 7.4009 7.4009 8.1191 8.1191 8.1886 8.1886 8.2631 8.2631 8.7747 8.7747 8.9041 8.9041 9.2606 9.2606 9.2847 9.2847 9.4331 9.4331 10.2157 10.2157 10.2518 10.2518 10.4207 10.4207 12.4828 12.4828 12.5013 12.5013 13.0464 13.0464 13.1087 13.1087 14.1124 14.1124 14.7535 14.7535 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 0.9988 0.9988 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2889 PWs) bands (ev): -50.1774 -50.1774 -24.5073 -24.5073 -16.8290 -16.8290 -16.7810 -16.7810 -0.5453 -0.5453 1.4010 1.4010 5.5723 5.5723 7.4269 7.4269 7.6348 7.6348 7.6966 7.6966 7.9766 7.9766 8.1468 8.1468 8.5415 8.5415 8.6039 8.6039 9.2608 9.2608 9.4319 9.4319 9.5323 9.5323 9.8913 9.8913 10.3933 10.3933 11.3607 11.3607 11.9419 11.9419 12.5626 12.5626 13.0326 13.0326 13.6484 13.6484 14.1136 14.1136 14.8113 14.8113 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 0.7048 0.7048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1542 ( 2899 PWs) bands (ev): -50.1774 -50.1774 -24.5074 -24.5074 -16.8293 -16.8293 -16.7810 -16.7810 -0.3576 -0.3576 1.0244 1.0244 5.9852 5.9852 7.2198 7.2198 7.4948 7.4948 7.7489 7.7489 8.2251 8.2251 8.2807 8.2807 8.5997 8.5997 8.7265 8.7265 9.1357 9.1357 9.4204 9.4204 9.4906 9.4906 9.9748 9.9748 10.3731 10.3731 11.3685 11.3685 11.5534 11.5534 11.5934 11.5934 13.2838 13.2838 14.0228 14.0228 14.2215 14.2215 14.5328 14.5328 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 0.1650-0.3084 ( 2898 PWs) bands (ev): -50.1774 -50.1774 -24.5074 -24.5074 -16.8294 -16.8294 -16.7810 -16.7810 -0.0315 -0.0315 0.5447 0.5447 6.4643 6.4643 6.8376 6.8376 7.4698 7.4698 7.9734 7.9734 8.2219 8.2219 8.4178 8.4178 8.6792 8.6792 8.7782 8.7782 9.2061 9.2061 9.3087 9.3087 9.4826 9.4826 10.3109 10.3109 10.3690 10.3690 10.5016 10.5016 11.1833 11.1833 11.7247 11.7247 13.1984 13.1984 13.9959 13.9959 14.8196 14.8196 15.1081 15.1081 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 0.3299-0.0000 ( 2896 PWs) bands (ev): -50.1759 -50.1759 -24.5167 -24.5167 -16.8545 -16.8545 -16.8062 -16.8062 0.1408 0.1408 1.4440 1.4440 6.2539 6.2539 6.7783 6.7783 7.1750 7.1750 7.7001 7.7001 8.0064 8.0064 8.2272 8.2272 8.6003 8.6003 8.6655 8.6655 9.0031 9.0031 9.3301 9.3301 9.3893 9.3893 9.5078 9.5078 10.2601 10.2601 10.4239 10.4239 11.2226 11.2226 11.3416 11.3416 13.1851 13.1851 14.2647 14.2647 14.4060 14.4060 15.9052 15.9052 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 0.3299 0.1542 ( 2915 PWs) bands (ev): -50.1759 -50.1759 -24.5169 -24.5169 -16.8546 -16.8546 -16.8064 -16.8064 0.3359 0.3359 1.1492 1.1492 6.3596 6.3596 6.5960 6.5960 7.4088 7.4088 7.6236 7.6236 8.1977 8.1977 8.3540 8.3540 8.5815 8.5815 8.7395 8.7395 8.8831 8.8831 9.3631 9.3631 9.4053 9.4053 9.7084 9.7084 10.3304 10.3304 10.5360 10.5360 10.7882 10.7882 10.8441 10.8441 13.2266 13.2266 14.0843 14.0843 14.6205 14.6205 15.6667 15.6667 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 0.3299-0.3084 ( 2926 PWs) bands (ev): -50.1760 -50.1760 -24.5170 -24.5170 -16.8547 -16.8547 -16.8065 -16.8065 0.5843 0.5843 0.8701 0.8701 6.0498 6.0498 6.5051 6.5051 7.6782 7.6782 7.7185 7.7185 8.2121 8.2121 8.3420 8.3420 8.5987 8.5987 8.6535 8.6535 9.1980 9.1980 9.3421 9.3421 9.4277 9.4277 9.8056 9.8056 10.2925 10.2925 10.4659 10.4659 10.7660 10.7660 11.3933 11.3933 12.8269 12.8269 14.4011 14.4011 14.6761 14.6761 15.4545 15.4545 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 0.4949-0.0000 ( 2930 PWs) bands (ev): -50.1748 -50.1748 -24.5245 -24.5245 -16.8894 -16.8894 -16.8114 -16.8114 0.9466 0.9466 1.3865 1.3865 5.6739 5.6739 6.7647 6.7647 7.5122 7.5122 7.7083 7.7083 7.8927 7.8927 8.3762 8.3762 8.6644 8.6644 8.7052 8.7052 8.9163 8.9163 9.2215 9.2215 9.2910 9.2910 9.3878 9.3878 9.8157 9.8157 10.2870 10.2870 10.3356 10.3356 10.8015 10.8015 13.1284 13.1284 14.5930 14.5930 14.8198 14.8198 15.4962 15.4962 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 0.4949 0.1542 ( 2916 PWs) bands (ev): -50.1748 -50.1748 -24.5244 -24.5244 -16.8893 -16.8893 -16.8114 -16.8114 1.1418 1.1418 1.1930 1.1930 5.5417 5.5417 6.6191 6.6191 7.6027 7.6027 7.7527 7.7527 8.1102 8.1102 8.3148 8.3148 8.6872 8.6872 8.7261 8.7261 8.8283 8.8283 9.1856 9.1856 9.4596 9.4596 9.5622 9.5622 9.7749 9.7749 9.9937 9.9937 10.3806 10.3806 11.0999 11.0999 13.1185 13.1185 14.7301 14.7301 14.9436 14.9436 15.0396 15.0396 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 0.4949-0.3084 ( 2912 PWs) bands (ev): -50.1748 -50.1748 -24.5244 -24.5244 -16.8892 -16.8892 -16.8115 -16.8115 0.9553 0.9553 1.4584 1.4584 5.2636 5.2636 6.3251 6.3251 7.8190 7.8190 7.9509 7.9509 8.0875 8.0875 8.2148 8.2148 8.6826 8.6826 8.7168 8.7168 8.9907 8.9907 9.1831 9.1831 9.4291 9.4291 9.5685 9.5685 9.7763 9.7763 9.8187 9.8187 11.4008 11.4008 11.6337 11.6337 12.5048 12.5048 14.3429 14.3429 14.6092 14.6092 15.3039 15.3039 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 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2900 PWs) bands (ev): -50.1763 -50.1763 -24.5141 -24.5141 -16.8421 -16.8421 -16.8047 -16.8047 -0.0717 -0.0717 1.4388 1.4388 6.0870 6.0870 7.1386 7.1386 7.1539 7.1539 7.8551 7.8551 7.9044 7.9044 8.0550 8.0550 8.5611 8.5611 8.6801 8.6801 9.0383 9.0383 9.3718 9.3718 9.4700 9.4700 9.5850 9.5850 10.2494 10.2494 10.5947 10.5947 11.1250 11.1250 12.1031 12.1031 13.1004 13.1004 14.3615 14.3615 14.4765 14.4765 14.7302 14.7302 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 = 0.1429 0.2474 0.1542 ( 2915 PWs) bands (ev): -50.1764 -50.1764 -24.5142 -24.5142 -16.8422 -16.8422 -16.8049 -16.8049 0.0936 0.0936 1.1722 1.1722 6.1273 6.1273 6.8797 6.8797 7.4935 7.4935 7.6712 7.6712 8.1317 8.1317 8.2060 8.2060 8.5754 8.5754 8.7405 8.7405 9.0196 9.0196 9.3341 9.3341 9.4475 9.4475 9.7207 9.7207 10.2052 10.2052 10.6025 10.6025 11.1214 11.1214 11.7055 11.7055 13.3561 13.3561 13.9016 13.9016 14.4789 14.4789 15.0033 15.0033 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 = 0.1429 0.2474-0.3084 ( 2936 PWs) bands (ev): -50.1764 -50.1764 -24.5144 -24.5144 -16.8424 -16.8424 -16.8050 -16.8050 0.4180 0.4180 0.7526 0.7526 6.3644 6.3644 6.4915 6.4915 7.5800 7.5800 7.7317 7.7317 8.2180 8.2180 8.3947 8.3947 8.5952 8.5952 8.6692 8.6692 9.2161 9.2161 9.3306 9.3306 9.4555 9.4555 10.0708 10.0708 10.1577 10.1577 10.6674 10.6674 10.8916 10.8916 11.0643 11.0643 13.5868 13.5868 13.9282 13.9282 14.3102 14.3102 15.1399 15.1399 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 = 0.1429 0.4124-0.0000 ( 2927 PWs) bands (ev): -50.1750 -50.1750 -24.5228 -24.5228 -16.8734 -16.8734 -16.8188 -16.8188 0.6895 0.6895 1.4577 1.4577 6.2617 6.2617 6.6665 6.6665 7.1248 7.1248 7.7301 7.7301 7.9206 7.9206 8.0673 8.0673 8.6171 8.6171 8.7444 8.7444 8.9032 8.9032 9.2736 9.2736 9.3403 9.3403 9.3917 9.3917 9.9097 9.9097 10.0860 10.0860 10.4541 10.4541 11.3579 11.3579 13.3946 13.3946 14.3849 14.3849 14.8729 14.8729 15.3575 15.3575 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 = 0.1429 0.4124 0.1542 ( 2929 PWs) bands (ev): -50.1750 -50.1750 -24.5228 -24.5228 -16.8734 -16.8734 -16.8189 -16.8189 0.8574 0.8574 1.2627 1.2627 6.0809 6.0809 6.4877 6.4877 7.4121 7.4121 7.6968 7.6968 8.0356 8.0356 8.2364 8.2364 8.6378 8.6378 8.7286 8.7286 8.9146 8.9146 9.2293 9.2293 9.3522 9.3522 9.5544 9.5544 9.8014 9.8014 10.2152 10.2152 10.4883 10.4883 11.0773 11.0773 13.6789 13.6789 14.0010 14.0010 14.6162 14.6162 15.5551 15.5551 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 = 0.1429 0.4124-0.3084 ( 2916 PWs) bands (ev): -50.1750 -50.1750 -24.5227 -24.5227 -16.8733 -16.8733 -16.8188 -16.8188 0.9660 0.9660 1.1783 1.1783 5.7928 5.7928 6.2703 6.2703 7.6179 7.6179 7.8071 7.8071 8.0756 8.0756 8.3050 8.3050 8.6517 8.6517 8.6766 8.6766 9.1057 9.1057 9.2308 9.2308 9.3437 9.3437 9.5853 9.5853 9.6919 9.6919 10.4537 10.4537 10.9532 10.9532 11.0803 11.0803 13.2544 13.2544 13.9656 13.9656 14.2093 14.2093 15.4607 15.4607 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 = 0.1429 0.5774-0.0000 ( 2940 PWs) bands (ev): -50.1745 -50.1745 -24.5267 -24.5267 -16.8902 -16.8902 -16.8221 -16.8221 1.2639 1.2639 1.3241 1.3241 5.7036 5.7036 6.6814 6.6814 7.5283 7.5283 7.6927 7.6927 7.8888 7.8888 8.0699 8.0699 8.6255 8.6255 8.7583 8.7583 8.9700 8.9700 9.1846 9.1846 9.2863 9.2863 9.3750 9.3750 9.7648 9.7648 9.9522 9.9522 10.0121 10.0121 11.1325 11.1325 13.7440 13.7440 14.1529 14.1529 14.5939 14.5939 15.7026 15.7026 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 = 0.1429 0.5774 0.1542 ( 2927 PWs) bands (ev): -50.1745 -50.1745 -24.5266 -24.5266 -16.8901 -16.8901 -16.8220 -16.8220 1.1561 1.1561 1.4750 1.4750 5.5188 5.5188 6.4704 6.4704 7.4901 7.4901 7.8064 7.8064 8.0304 8.0304 8.1636 8.1636 8.7101 8.7101 8.7618 8.7618 8.8850 8.8850 9.0910 9.0910 9.3487 9.3487 9.4705 9.4705 9.6154 9.6154 9.9313 9.9313 10.6395 10.6395 11.0975 11.0975 13.4177 13.4177 14.2709 14.2709 14.6591 14.6591 15.3716 15.3716 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 = 0.1429 0.5774-0.3084 ( 2928 PWs) bands (ev): -50.1745 -50.1745 -24.5266 -24.5266 -16.8901 -16.8901 -16.8220 -16.8220 1.1104 1.1104 1.5659 1.5659 5.3481 5.3481 6.3001 6.3001 7.5379 7.5379 7.8836 7.8836 8.0359 8.0359 8.2846 8.2846 8.7450 8.7450 8.7630 8.7630 8.8941 8.8941 9.0102 9.0102 9.3248 9.3248 9.5322 9.5322 9.5799 9.5799 9.9892 9.9892 11.0236 11.0236 11.4234 11.4234 12.8468 12.8468 14.4903 14.4903 14.6762 14.6762 15.0083 15.0083 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 = 0.2857 0.4949-0.0000 ( 2930 PWs) bands (ev): -50.1743 -50.1743 -24.5275 -24.5275 -16.8818 -16.8818 -16.8355 -16.8355 1.2490 1.2490 1.4591 1.4591 6.2099 6.2099 6.5630 6.5630 6.8634 6.8634 7.6721 7.6721 7.8949 7.8949 7.9431 7.9431 8.5899 8.5899 8.7954 8.7954 9.0233 9.0233 9.1640 9.1640 9.3039 9.3039 9.3947 9.3947 9.6270 9.6270 9.9043 9.9043 10.0895 10.0895 11.3887 11.3887 13.3919 13.3919 14.2955 14.2955 15.0527 15.0527 15.4377 15.4377 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 = 0.2857 0.4949 0.1542 ( 2931 PWs) bands (ev): -50.1743 -50.1743 -24.5275 -24.5275 -16.8818 -16.8818 -16.8355 -16.8355 1.2721 1.2721 1.4578 1.4578 6.0916 6.0916 6.2649 6.2649 6.9371 6.9371 7.8085 7.8085 7.9643 7.9643 8.1221 8.1221 8.6237 8.6237 8.8020 8.8020 8.9512 8.9512 9.0680 9.0680 9.2817 9.2817 9.4525 9.4525 9.5563 9.5563 10.1502 10.1502 10.4525 10.4525 11.0259 11.0259 13.4651 13.4651 14.1434 14.1434 14.8446 14.8446 15.3320 15.3320 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 = 0.2857 0.4949-0.3084 ( 2928 PWs) bands (ev): -50.1743 -50.1743 -24.5275 -24.5275 -16.8817 -16.8817 -16.8356 -16.8356 1.2979 1.2979 1.4540 1.4540 5.9571 5.9571 6.1033 6.1033 6.9415 6.9415 7.9399 7.9399 8.0447 8.0447 8.2498 8.2498 8.6857 8.6857 8.8030 8.8030 8.8527 8.8527 9.0012 9.0012 9.2471 9.2471 9.4633 9.4633 9.5597 9.5597 10.5127 10.5127 10.6012 10.6012 10.8558 10.8558 13.4682 13.4682 13.8688 13.8688 14.7234 14.7234 15.1197 15.1197 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 0.1650-0.1542 ( 2899 PWs) bands (ev): -50.1774 -50.1774 -24.5074 -24.5074 -16.8293 -16.8293 -16.7810 -16.7810 -0.3661 -0.3661 1.0444 1.0444 5.9188 5.9188 7.1746 7.1746 7.6349 7.6349 7.8834 7.8834 8.0059 8.0059 8.2677 8.2677 8.6140 8.6140 8.6960 8.6960 9.2230 9.2230 9.3225 9.3225 9.5204 9.5204 9.9460 9.9460 10.3933 10.3933 11.1393 11.1393 11.6033 11.6033 12.1194 12.1194 13.0746 13.0746 14.0311 14.0311 14.5673 14.5673 15.1070 15.1070 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 0.3299-0.1542 ( 2915 PWs) bands (ev): -50.1759 -50.1759 -24.5169 -24.5169 -16.8546 -16.8546 -16.8064 -16.8064 0.2523 0.2523 1.3017 1.3017 5.8670 5.8670 6.7686 6.7686 7.5167 7.5167 7.9082 7.9082 7.9599 7.9599 8.1529 8.1529 8.6232 8.6232 8.6882 8.6882 9.1211 9.1211 9.2598 9.2598 9.3765 9.3765 9.5493 9.5493 10.2370 10.2370 10.2941 10.2941 11.7214 11.7214 11.9799 11.9799 12.5860 12.5860 14.2339 14.2339 14.6571 14.6571 15.1868 15.1868 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 0.2989 0.2989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1542 ( 2916 PWs) bands (ev): -50.1748 -50.1748 -24.5244 -24.5244 -16.8893 -16.8893 -16.8114 -16.8114 0.8703 0.8703 1.5417 1.5417 5.3602 5.3602 6.4284 6.4284 7.7396 7.7396 7.8420 7.8420 8.0951 8.0951 8.2339 8.2339 8.6878 8.6878 8.7272 8.7272 8.9339 8.9339 9.1703 9.1703 9.3533 9.3533 9.4161 9.4161 9.8362 9.8362 9.9728 9.9728 11.1220 11.1220 11.4564 11.4564 12.8422 12.8422 14.0488 14.0488 14.5308 14.5308 15.7684 15.7684 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 =-0.1429 0.4124-0.1542 ( 2929 PWs) bands (ev): -50.1750 -50.1750 -24.5228 -24.5228 -16.8734 -16.8734 -16.8189 -16.8189 0.7393 0.7393 1.4341 1.4341 5.8479 5.8479 6.4079 6.4079 7.6586 7.6586 7.7864 7.7864 7.9239 7.9239 8.1325 8.1325 8.6282 8.6282 8.7334 8.7334 9.0219 9.0219 9.1706 9.1706 9.3295 9.3295 9.4474 9.4474 9.7919 9.7919 10.1789 10.1789 10.9710 10.9710 11.5620 11.5620 13.0227 13.0227 14.2096 14.2096 14.6309 14.6309 15.1416 15.1416 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 12.5744 ev ! total energy = -398.94602152 Ry Harris-Foulkes estimate = -398.94602153 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -102.88904226 Ry hartree contribution = 94.12541389 Ry xc contribution = -139.80652751 Ry ewald contribution = -250.37578741 Ry smearing contrib. (-TS) = -0.00007823 Ry convergence has been achieved in 10 iterations Writing output data file HfxCuPx2.save init_run : 1.02s CPU 1.19s WALL ( 1 calls) electrons : 26.01s CPU 27.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.79s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 20.89s CPU 22.07s WALL ( 11 calls) sum_band : 4.26s CPU 4.30s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.02s WALL ( 11 calls) newd : 0.87s CPU 0.89s WALL ( 11 calls) mix_rho : 0.01s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 644 calls) cegterg : 19.52s CPU 19.85s WALL ( 308 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.61s WALL ( 308 calls) addusdens : 0.48s CPU 0.48s WALL ( 11 calls) Called by *egterg: h_psi : 11.22s CPU 11.50s WALL ( 1175 calls) s_psi : 1.22s CPU 1.28s WALL ( 1175 calls) g_psi : 0.05s CPU 0.03s WALL ( 839 calls) cdiaghg : 5.93s CPU 5.99s WALL ( 1119 calls) cegterg:over : 0.64s CPU 0.60s WALL ( 839 calls) cegterg:upda : 0.41s CPU 0.45s WALL ( 839 calls) cegterg:last : 0.18s CPU 0.19s WALL ( 308 calls) cdiaghg:chol : 0.40s CPU 0.35s WALL ( 1119 calls) cdiaghg:inve : 0.20s CPU 0.21s WALL ( 1119 calls) cdiaghg:para : 0.34s CPU 0.34s WALL ( 2238 calls) Called by h_psi: h_psi:vloc : 8.40s CPU 8.63s WALL ( 1175 calls) h_psi:vnl : 2.77s CPU 2.83s WALL ( 1175 calls) add_vuspsi : 1.56s CPU 1.52s WALL ( 1175 calls) General routines calbec : 1.60s CPU 1.71s WALL ( 1483 calls) fft : 0.06s CPU 0.07s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 9.38s CPU 9.54s WALL ( 202756 calls) interpolate : 0.02s CPU 0.02s WALL ( 88 calls) Parallel routines fft_scatter : 4.71s CPU 4.80s WALL ( 203179 calls) PWSCF : 30.64s CPU 35.26s WALL This run was terminated on: 17:30:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=