Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:31:33 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 11 11 3 955 955 143 Max 12 12 4 986 986 162 Sum 859 859 253 70387 70387 10913 bravais-lattice index = 14 lattice parameter (alat) = 6.2928 a.u. unit-cell volume = 729.0682 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.292788 celldm(2)= 1.000000 celldm(3)= 3.378378 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 3.378378 ) 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 0.296000 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-oncvpsp.UPF MD5 check sum: fba24d4693276236030f452adbcbc845 Pseudo is Norm-conserving, Zval = 28.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 W 28.00 183.84000 W ( 1.00) Ni 10.00 58.69340 Ni( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0986667), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0986667), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0986667), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0986667), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0986667), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0986667), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0986667), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0986667), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0986667), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0986667), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0986667), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0986667), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0986667), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0986667), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0986667), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 70387 G-vectors FFT dimensions: ( 36, 36, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 260, 116) NL pseudopotentials 0.65 Mb ( 130, 328) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 984) G-vector shells 0.00 Mb ( 498) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 260, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.16 Mb ( 328, 2, 116) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 95.86063, renormalised to 96.00000 Starting wfc are 68 randomized atomic wfcs + 48 random wfc total cpu time spent up to now is 8.2 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 46.3 secs total energy = -1344.49182028 Ry Harris-Foulkes estimate = -1345.62955499 Ry estimated scf accuracy < 1.33945879 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 4.3 total cpu time spent up to now is 68.8 secs total energy = -1338.66426598 Ry Harris-Foulkes estimate = -1353.37960965 Ry estimated scf accuracy < 122.96196400 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 4.0 total cpu time spent up to now is 89.0 secs total energy = -1345.44709380 Ry Harris-Foulkes estimate = -1345.52862550 Ry estimated scf accuracy < 0.38481994 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 102.2 secs total energy = -1345.46630023 Ry Harris-Foulkes estimate = -1345.49248735 Ry estimated scf accuracy < 0.17148775 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 1.2 total cpu time spent up to now is 115.0 secs total energy = -1345.46714164 Ry Harris-Foulkes estimate = -1345.47683615 Ry estimated scf accuracy < 0.06097804 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-05, avg # of iterations = 2.0 total cpu time spent up to now is 127.9 secs total energy = -1345.47068831 Ry Harris-Foulkes estimate = -1345.47143044 Ry estimated scf accuracy < 0.00264259 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 4.2 total cpu time spent up to now is 147.7 secs total energy = -1345.47006233 Ry Harris-Foulkes estimate = -1345.47379361 Ry estimated scf accuracy < 0.04265385 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 3.2 total cpu time spent up to now is 163.1 secs total energy = -1345.47187705 Ry Harris-Foulkes estimate = -1345.47194350 Ry estimated scf accuracy < 0.00025797 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 2.0 total cpu time spent up to now is 176.0 secs total energy = -1345.47190289 Ry Harris-Foulkes estimate = -1345.47190727 Ry estimated scf accuracy < 0.00000712 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-09, avg # of iterations = 3.0 total cpu time spent up to now is 194.7 secs total energy = -1345.47190249 Ry Harris-Foulkes estimate = -1345.47191255 Ry estimated scf accuracy < 0.00003511 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-09, avg # of iterations = 3.0 total cpu time spent up to now is 210.7 secs total energy = -1345.47190714 Ry Harris-Foulkes estimate = -1345.47190744 Ry estimated scf accuracy < 0.00000069 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-10, avg # of iterations = 2.2 total cpu time spent up to now is 226.7 secs total energy = -1345.47190728 Ry Harris-Foulkes estimate = -1345.47190734 Ry estimated scf accuracy < 0.00000018 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 2.0 total cpu time spent up to now is 240.0 secs total energy = -1345.47190731 Ry Harris-Foulkes estimate = -1345.47190731 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 2.1 total cpu time spent up to now is 252.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8803 PWs) bands (ev): -54.9091 -54.9091 -54.9091 -54.9091 -26.3336 -26.3336 -26.3335 -26.3335 -16.6631 -16.6631 -16.6618 -16.6618 -16.4733 -16.4733 -16.4732 -16.4732 -10.4475 -10.4475 -10.4474 -10.4474 -10.3916 -10.3916 -10.3916 -10.3916 -10.3652 -10.3652 -10.3652 -10.3652 -8.2167 -8.2167 -8.2167 -8.2167 -8.1791 -8.1791 -8.1791 -8.1791 -8.1397 -8.1397 -8.1397 -8.1397 -8.1262 -8.1262 -8.1262 -8.1262 4.7226 4.7226 5.8246 5.8246 6.0328 6.0328 8.2475 8.2475 10.8919 10.8919 13.8084 13.8084 14.4556 14.4556 14.8944 14.8944 14.9792 14.9792 15.0152 15.0152 15.0184 15.0184 15.2860 15.2860 16.0970 16.0970 16.4042 16.4042 16.4102 16.4102 16.4553 16.4553 16.6261 16.6261 16.6627 16.6627 16.8750 16.8750 17.1121 17.1121 17.2020 17.2020 17.3369 17.3369 17.8985 17.8985 18.5583 18.5583 18.7893 18.7893 20.0917 20.0917 20.1368 20.1368 20.1583 20.1583 21.7667 21.7667 21.7967 21.7967 22.1323 22.1323 22.2978 22.2978 22.5134 22.5134 22.5479 22.5479 23.4652 23.4652 23.5598 23.5598 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.0987 ( 8754 PWs) bands (ev): -54.9091 -54.9091 -54.9091 -54.9091 -26.3336 -26.3336 -26.3335 -26.3335 -16.6628 -16.6628 -16.6621 -16.6621 -16.4732 -16.4732 -16.4732 -16.4732 -10.4475 -10.4475 -10.4474 -10.4474 -10.3916 -10.3916 -10.3916 -10.3916 -10.3652 -10.3652 -10.3652 -10.3652 -8.2167 -8.2167 -8.2167 -8.2167 -8.1791 -8.1791 -8.1791 -8.1791 -8.1397 -8.1397 -8.1397 -8.1397 -8.1262 -8.1262 -8.1262 -8.1262 4.8609 4.8609 5.2665 5.2665 6.7886 6.7886 7.7142 7.7142 11.5488 11.5488 12.8048 12.8048 14.9237 14.9237 14.9799 14.9799 14.9857 14.9857 15.0089 15.0089 15.0361 15.0361 15.2648 15.2648 16.1762 16.1762 16.3358 16.3358 16.3930 16.3930 16.4586 16.4586 16.5716 16.5716 16.6629 16.6629 16.7059 16.7059 16.9070 16.9070 17.6603 17.6603 17.7887 17.7887 18.2573 18.2573 18.2725 18.2725 18.4470 18.4470 19.2289 19.2289 20.2532 20.2532 20.4591 20.4591 22.0183 22.0183 22.0544 22.0544 22.1384 22.1384 22.2749 22.2749 22.6448 22.6448 22.6537 22.6537 23.1493 23.1493 23.2043 23.2043 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.0000 ( 8779 PWs) bands (ev): -54.9078 -54.9078 -54.9078 -54.9078 -26.3392 -26.3392 -26.3391 -26.3391 -16.6672 -16.6672 -16.6660 -16.6660 -16.4982 -16.4982 -16.4982 -16.4982 -10.4475 -10.4475 -10.4474 -10.4474 -10.3916 -10.3916 -10.3916 -10.3916 -10.3653 -10.3653 -10.3653 -10.3653 -8.2166 -8.2166 -8.2165 -8.2165 -8.1793 -8.1793 -8.1793 -8.1793 -8.1393 -8.1393 -8.1393 -8.1393 -8.1266 -8.1266 -8.1266 -8.1266 4.9905 4.9905 6.0219 6.0219 6.2853 6.2853 8.2937 8.2937 11.1871 11.1871 13.9323 13.9323 14.4352 14.4352 14.5525 14.5525 14.8718 14.8718 14.9782 14.9782 15.0333 15.0333 15.0880 15.0880 15.8126 15.8126 15.9371 15.9371 16.2213 16.2213 16.2454 16.2454 16.6095 16.6095 16.6500 16.6500 16.7678 16.7678 16.9424 16.9424 17.1605 17.1605 17.3131 17.3131 17.9328 17.9328 18.5107 18.5107 18.5617 18.5617 19.7853 19.7853 20.1433 20.1433 20.6952 20.6952 21.1585 21.1585 21.2883 21.2883 21.7645 21.7645 22.3497 22.3497 22.4361 22.4361 22.9086 22.9086 23.1291 23.1291 23.3414 23.3414 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1443 0.0987 ( 8780 PWs) bands (ev): -54.9078 -54.9078 -54.9078 -54.9078 -26.3392 -26.3392 -26.3391 -26.3391 -16.6669 -16.6669 -16.6663 -16.6663 -16.4982 -16.4982 -16.4982 -16.4982 -10.4474 -10.4474 -10.4474 -10.4474 -10.3916 -10.3916 -10.3916 -10.3916 -10.3653 -10.3653 -10.3653 -10.3653 -8.2166 -8.2166 -8.2166 -8.2166 -8.1793 -8.1793 -8.1793 -8.1793 -8.1393 -8.1393 -8.1393 -8.1393 -8.1266 -8.1266 -8.1266 -8.1266 5.1238 5.1238 5.5129 5.5129 6.9749 6.9749 7.8277 7.8277 11.7664 11.7664 12.9302 12.9302 14.5915 14.5915 14.7287 14.7287 14.9957 14.9957 15.0185 15.0185 15.0952 15.0952 15.2095 15.2095 15.8250 15.8250 15.9061 15.9061 16.1799 16.1799 16.2063 16.2063 16.5733 16.5733 16.6689 16.6689 16.9162 16.9162 16.9589 16.9589 17.1130 17.1130 17.5691 17.5691 17.6454 17.6454 18.2057 18.2057 18.8633 18.8633 19.4906 19.4906 20.2849 20.2849 20.5833 20.5833 21.3923 21.3923 21.6310 21.6310 21.7248 21.7248 22.2327 22.2327 22.4473 22.4473 22.8101 22.8101 22.9623 22.9623 23.1339 23.1339 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0593 0.0593 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 0.2887-0.0000 ( 8788 PWs) bands (ev): -54.9047 -54.9047 -54.9047 -54.9047 -26.3527 -26.3527 -26.3525 -26.3525 -16.6830 -16.6830 -16.6819 -16.6819 -16.5517 -16.5517 -16.5516 -16.5516 -10.4474 -10.4474 -10.4474 -10.4474 -10.3915 -10.3915 -10.3915 -10.3915 -10.3654 -10.3654 -10.3654 -10.3654 -8.2163 -8.2163 -8.2162 -8.2162 -8.1799 -8.1799 -8.1799 -8.1799 -8.1385 -8.1385 -8.1385 -8.1385 -8.1272 -8.1272 -8.1272 -8.1272 5.7489 5.7489 6.5866 6.5866 6.9491 6.9491 8.4064 8.4064 11.9089 11.9089 13.4609 13.4609 13.7970 13.7970 13.8965 13.8965 14.4354 14.4354 14.6635 14.6635 14.8405 14.8405 15.2042 15.2042 15.2324 15.2324 15.6850 15.6850 15.7807 15.7807 16.1657 16.1657 16.2492 16.2492 16.5290 16.5290 16.7031 16.7031 17.0507 17.0507 17.1419 17.1419 17.4890 17.4890 17.9579 17.9579 18.2461 18.2461 18.4485 18.4485 18.5661 18.5661 20.1479 20.1479 20.5688 20.5688 20.7990 20.7990 21.0939 21.0939 21.6604 21.6604 22.3324 22.3324 22.4387 22.4387 22.8171 22.8171 22.9797 22.9797 23.9213 23.9213 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.0987 ( 8792 PWs) bands (ev): -54.9047 -54.9047 -54.9047 -54.9047 -26.3526 -26.3526 -26.3526 -26.3526 -16.6828 -16.6828 -16.6822 -16.6822 -16.5517 -16.5517 -16.5517 -16.5517 -10.4474 -10.4474 -10.4474 -10.4474 -10.3915 -10.3915 -10.3915 -10.3915 -10.3654 -10.3654 -10.3654 -10.3654 -8.2162 -8.2162 -8.2162 -8.2162 -8.1799 -8.1799 -8.1799 -8.1799 -8.1385 -8.1385 -8.1385 -8.1385 -8.1272 -8.1272 -8.1272 -8.1272 5.8656 5.8656 6.2005 6.2005 7.4623 7.4623 8.1002 8.1002 12.2820 12.2820 13.0911 13.0911 13.5776 13.5776 13.7599 13.7599 14.6779 14.6779 14.9029 14.9029 15.0160 15.0160 15.0830 15.0830 15.2165 15.2165 15.6293 15.6293 15.9252 15.9252 16.1441 16.1441 16.1932 16.1932 16.3982 16.3982 16.7641 16.7641 16.9807 16.9807 17.1811 17.1811 17.4046 17.4046 17.9904 17.9904 18.1261 18.1261 18.5280 18.5280 18.6188 18.6188 20.2857 20.2857 20.5812 20.5812 20.9264 20.9264 21.1634 21.1634 21.3710 21.3710 21.7093 21.7093 22.6981 22.6981 23.0300 23.0300 23.3279 23.3279 23.7643 23.7643 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.0000 ( 8812 PWs) bands (ev): -54.9016 -54.9016 -54.9016 -54.9016 -26.3662 -26.3662 -26.3660 -26.3660 -16.7127 -16.7127 -16.7118 -16.7118 -16.5901 -16.5901 -16.5898 -16.5898 -10.4474 -10.4474 -10.4473 -10.4473 -10.3914 -10.3914 -10.3914 -10.3914 -10.3655 -10.3655 -10.3655 -10.3655 -8.2159 -8.2159 -8.2159 -8.2159 -8.1804 -8.1804 -8.1804 -8.1804 -8.1377 -8.1377 -8.1377 -8.1377 -8.1277 -8.1277 -8.1277 -8.1277 6.8332 6.8332 7.3885 7.3885 7.6999 7.6999 8.4738 8.4738 12.1561 12.1561 12.2150 12.2150 12.5808 12.5808 13.4158 13.4158 14.2994 14.2994 14.4511 14.4511 14.6375 14.6375 15.2560 15.2560 15.3064 15.3064 15.4281 15.4281 15.5070 15.5070 15.6352 15.6352 16.5194 16.5194 16.6740 16.6740 16.7923 16.7923 17.0631 17.0631 17.0774 17.0774 17.5969 17.5969 17.7368 17.7368 17.7839 17.7839 18.0780 18.0780 19.0493 19.0493 20.1854 20.1854 20.5829 20.5829 20.9248 20.9248 21.3170 21.3170 21.7105 21.7105 21.9222 21.9222 22.0727 22.0727 22.1942 22.1942 23.0442 23.0442 23.5794 23.5794 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330 0.0987 ( 8800 PWs) bands (ev): -54.9016 -54.9016 -54.9016 -54.9016 -26.3661 -26.3661 -26.3661 -26.3661 -16.7125 -16.7125 -16.7120 -16.7120 -16.5900 -16.5900 -16.5899 -16.5899 -10.4474 -10.4474 -10.4473 -10.4473 -10.3914 -10.3914 -10.3914 -10.3914 -10.3655 -10.3655 -10.3655 -10.3655 -8.2159 -8.2159 -8.2159 -8.2159 -8.1804 -8.1804 -8.1804 -8.1804 -8.1377 -8.1377 -8.1377 -8.1377 -8.1277 -8.1277 -8.1277 -8.1277 6.9175 6.9175 7.1507 7.1507 7.9865 7.9865 8.3283 8.3283 12.2404 12.2404 12.2859 12.2859 12.6148 12.6148 13.0492 13.0492 14.3844 14.3844 14.6179 14.6179 14.7235 14.7235 14.9657 14.9657 15.1914 15.1914 15.4299 15.4299 15.8214 15.8214 15.9145 15.9145 16.2824 16.2824 16.3845 16.3845 16.9813 16.9813 17.0818 17.0818 17.1451 17.1451 17.3338 17.3338 17.7363 17.7363 17.7764 17.7764 18.4769 18.4769 18.9019 18.9019 20.3071 20.3071 20.6222 20.6222 20.7442 20.7442 21.1448 21.1448 21.3777 21.3777 21.4561 21.4561 22.4561 22.4561 22.8171 22.8171 23.0769 23.0769 24.1261 24.1261 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 8804 PWs) bands (ev): -54.9003 -54.9003 -54.9003 -54.9003 -26.3718 -26.3718 -26.3717 -26.3717 -16.7298 -16.7298 -16.7291 -16.7291 -16.6007 -16.6007 -16.6004 -16.6004 -10.4473 -10.4473 -10.4473 -10.4473 -10.3914 -10.3914 -10.3914 -10.3914 -10.3655 -10.3655 -10.3655 -10.3655 -8.2158 -8.2158 -8.2157 -8.2157 -8.1806 -8.1806 -8.1806 -8.1806 -8.1374 -8.1374 -8.1374 -8.1374 -8.1279 -8.1279 -8.1279 -8.1279 7.7258 7.7258 7.8078 7.8078 7.9817 7.9817 8.3439 8.3439 11.5378 11.5378 11.8091 11.8091 11.9870 11.9870 13.5787 13.5787 14.1274 14.1274 14.3905 14.3905 14.5399 14.5399 15.2786 15.2786 15.2905 15.2905 15.3555 15.3555 15.3868 15.3868 15.4764 15.4764 16.6855 16.6855 16.9602 16.9602 17.1018 17.1018 17.1462 17.1462 17.2190 17.2190 17.2761 17.2761 17.3762 17.3762 17.4134 17.4134 18.0232 18.0232 19.7624 19.7624 20.5380 20.5380 20.8664 20.8664 21.0896 21.0896 21.4245 21.4245 21.5480 21.5480 21.6678 21.6678 21.8180 21.8180 21.8624 21.8624 22.7152 22.7152 23.1775 23.1775 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.0987 ( 8814 PWs) bands (ev): -54.9003 -54.9003 -54.9003 -54.9003 -26.3718 -26.3718 -26.3717 -26.3717 -16.7297 -16.7297 -16.7293 -16.7293 -16.6006 -16.6006 -16.6005 -16.6005 -10.4473 -10.4473 -10.4473 -10.4473 -10.3914 -10.3914 -10.3914 -10.3914 -10.3655 -10.3655 -10.3655 -10.3655 -8.2158 -8.2158 -8.2158 -8.2158 -8.1806 -8.1806 -8.1806 -8.1806 -8.1374 -8.1374 -8.1374 -8.1374 -8.1279 -8.1279 -8.1279 -8.1279 7.7346 7.7346 7.7680 7.7680 8.0860 8.0860 8.2589 8.2589 11.5789 11.5789 11.6860 11.6860 12.3273 12.3273 13.0000 13.0000 14.3863 14.3863 14.5162 14.5162 14.6309 14.6309 14.8851 14.8851 15.1300 15.1300 15.2948 15.2948 15.8243 15.8243 15.9408 15.9408 16.3982 16.3982 16.5562 16.5562 17.1319 17.1319 17.1426 17.1426 17.2596 17.2596 17.2928 17.2928 17.3928 17.3928 17.4119 17.4119 18.5594 18.5594 19.3615 19.3615 20.5835 20.5835 20.8284 20.8284 20.9347 20.9347 21.0250 21.0250 21.4859 21.4859 21.6829 21.6829 21.8702 21.8702 22.0893 22.0893 22.7298 22.7298 24.0197 24.0197 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 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 = 0.1250 0.2165-0.0000 ( 8797 PWs) bands (ev): -54.9056 -54.9056 -54.9056 -54.9056 -26.3491 -26.3491 -26.3482 -26.3482 -16.6768 -16.6768 -16.6749 -16.6749 -16.5407 -16.5407 -16.5357 -16.5357 -10.4474 -10.4474 -10.4474 -10.4474 -10.3916 -10.3916 -10.3915 -10.3915 -10.3654 -10.3654 -10.3653 -10.3653 -8.2164 -8.2164 -8.2163 -8.2163 -8.1797 -8.1797 -8.1797 -8.1797 -8.1388 -8.1388 -8.1386 -8.1386 -8.1272 -8.1272 -8.1270 -8.1270 5.5045 5.5045 6.4042 6.4042 6.7453 6.7453 8.3765 8.3765 11.7093 11.7093 13.7864 13.7864 14.2443 14.2443 14.3038 14.3038 14.4134 14.4134 14.5274 14.5274 14.7648 14.7648 15.0957 15.0957 15.5166 15.5166 15.5953 15.5953 15.8429 15.8429 15.8876 15.8876 16.5568 16.5568 16.6988 16.6988 16.7672 16.7672 16.8153 16.8153 17.4086 17.4086 17.4855 17.4855 17.6216 17.6216 18.1293 18.1293 18.7184 18.7184 19.1070 19.1070 19.6938 19.6938 20.6998 20.6998 20.9814 20.9814 21.1452 21.1452 21.5967 21.5967 22.3509 22.3509 22.5021 22.5021 22.8239 22.8239 23.1395 23.1395 23.4324 23.4324 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2165 0.0987 ( 8794 PWs) bands (ev): -54.9056 -54.9056 -54.9056 -54.9056 -26.3491 -26.3491 -26.3482 -26.3482 -16.6767 -16.6767 -16.6750 -16.6750 -16.5407 -16.5407 -16.5357 -16.5357 -10.4474 -10.4474 -10.4474 -10.4474 -10.3916 -10.3916 -10.3915 -10.3915 -10.3654 -10.3654 -10.3653 -10.3653 -8.2163 -8.2163 -8.2163 -8.2163 -8.1797 -8.1797 -8.1797 -8.1797 -8.1388 -8.1388 -8.1386 -8.1386 -8.1272 -8.1272 -8.1270 -8.1270 5.6270 5.6270 5.9808 5.9808 7.3140 7.3140 8.0227 8.0227 12.1504 12.1504 13.1050 13.1050 13.9668 13.9668 14.1613 14.1613 14.7746 14.7746 14.8032 14.8032 15.0831 15.0831 15.1594 15.1594 15.4250 15.4250 15.6530 15.6530 15.8389 15.8389 15.8625 15.8625 16.4124 16.4124 16.4698 16.4698 16.8301 16.8301 17.0048 17.0048 17.3117 17.3117 17.4278 17.4278 17.6858 17.6858 17.9240 17.9240 18.8586 18.8586 19.0776 19.0776 19.9903 19.9903 20.4950 20.4950 21.1072 21.1072 21.4440 21.4440 21.4606 21.4606 22.0970 22.0970 22.3222 22.3222 22.4566 22.4566 23.4485 23.4485 23.6138 23.6138 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3608-0.0000 ( 8812 PWs) bands (ev): -54.9025 -54.9025 -54.9025 -54.9025 -26.3632 -26.3632 -26.3610 -26.3610 -16.6969 -16.6969 -16.6948 -16.6948 -16.5919 -16.5919 -16.5818 -16.5818 -10.4474 -10.4474 -10.4473 -10.4473 -10.3916 -10.3916 -10.3913 -10.3913 -10.3656 -10.3656 -10.3653 -10.3653 -8.2160 -8.2160 -8.2160 -8.2160 -8.1803 -8.1803 -8.1802 -8.1802 -8.1382 -8.1382 -8.1376 -8.1376 -8.1278 -8.1278 -8.1274 -8.1274 6.4361 6.4361 7.0972 7.0972 7.4780 7.4780 8.4905 8.4905 12.3151 12.3151 12.8960 12.8960 13.2978 13.2978 13.5317 13.5317 14.0317 14.0317 14.3223 14.3223 14.5221 14.5221 14.9948 14.9948 15.2944 15.2944 15.3815 15.3815 15.4124 15.4124 16.0366 16.0366 16.2196 16.2196 16.7071 16.7071 16.8690 16.8690 16.9497 16.9497 17.1699 17.1699 17.5024 17.5024 17.7934 17.7934 18.0880 18.0880 18.1561 18.1561 18.8345 18.8345 19.4480 19.4480 20.3576 20.3576 21.0964 21.0964 21.1967 21.1967 21.7948 21.7948 21.9186 21.9186 22.2966 22.2966 22.7169 22.7169 23.5405 23.5405 23.9671 23.9671 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5901 0.5901 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 = 0.1250 0.3608 0.0987 ( 8808 PWs) bands (ev): -54.9025 -54.9025 -54.9025 -54.9025 -26.3632 -26.3632 -26.3610 -26.3610 -16.6968 -16.6968 -16.6948 -16.6948 -16.5919 -16.5919 -16.5818 -16.5818 -10.4474 -10.4474 -10.4473 -10.4473 -10.3916 -10.3916 -10.3913 -10.3913 -10.3656 -10.3656 -10.3653 -10.3653 -8.2160 -8.2160 -8.2160 -8.2160 -8.1803 -8.1803 -8.1802 -8.1802 -8.1382 -8.1382 -8.1376 -8.1376 -8.1278 -8.1278 -8.1274 -8.1274 6.5337 6.5337 6.8106 6.8106 7.8428 7.8428 8.2927 8.2927 12.5461 12.5461 12.9557 12.9557 13.0687 13.0687 13.2444 13.2444 14.1408 14.1408 14.3315 14.3315 14.8680 14.8680 14.9537 14.9537 15.1165 15.1165 15.4440 15.4440 15.5647 15.5647 15.7830 15.7830 16.3028 16.3028 16.5269 16.5269 16.9580 16.9580 17.0396 17.0396 17.1412 17.1412 17.3960 17.3960 17.7538 17.7538 17.9088 17.9088 18.5464 18.5464 18.8358 18.8358 19.6006 19.6006 20.0682 20.0682 21.1942 21.1942 21.2701 21.2701 21.5581 21.5581 21.8474 21.8474 22.4552 22.4552 22.7649 22.7649 23.4927 23.4927 23.7616 23.7616 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.5052-0.0000 ( 8830 PWs) bands (ev): -54.9003 -54.9003 -54.9003 -54.9003 -26.3733 -26.3733 -26.3701 -26.3701 -16.7188 -16.7188 -16.7174 -16.7174 -16.6177 -16.6177 -16.6072 -16.6072 -10.4474 -10.4474 -10.4473 -10.4473 -10.3916 -10.3916 -10.3912 -10.3912 -10.3657 -10.3657 -10.3654 -10.3654 -8.2158 -8.2158 -8.2157 -8.2157 -8.1807 -8.1807 -8.1805 -8.1805 -8.1378 -8.1378 -8.1371 -8.1371 -8.1282 -8.1282 -8.1276 -8.1276 7.4965 7.4965 7.8689 7.8689 7.9866 7.9866 8.4706 8.4706 11.8123 11.8123 12.1289 12.1289 12.2908 12.2908 13.5921 13.5921 13.6760 13.6760 14.2304 14.2304 14.6152 14.6152 14.8096 14.8096 15.0716 15.0716 15.1968 15.1968 15.3655 15.3655 15.5795 15.5795 16.7567 16.7567 16.8862 16.8862 16.9482 16.9482 17.1770 17.1770 17.2232 17.2232 17.2730 17.2730 17.4382 17.4382 17.7610 17.7610 17.8666 17.8666 19.4368 19.4368 19.9994 19.9994 20.0889 20.0889 21.0532 21.0532 21.2966 21.2966 21.5600 21.5600 22.0916 22.0916 22.1976 22.1976 22.6073 22.6073 22.9856 22.9856 23.2027 23.2027 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7668 0.7668 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 = 0.1250 0.5052 0.0987 ( 8822 PWs) bands (ev): -54.9003 -54.9003 -54.9003 -54.9003 -26.3733 -26.3733 -26.3701 -26.3701 -16.7187 -16.7187 -16.7175 -16.7175 -16.6177 -16.6177 -16.6072 -16.6072 -10.4474 -10.4474 -10.4473 -10.4473 -10.3916 -10.3916 -10.3912 -10.3912 -10.3657 -10.3657 -10.3654 -10.3654 -8.2158 -8.2158 -8.2157 -8.2157 -8.1807 -8.1807 -8.1805 -8.1805 -8.1378 -8.1378 -8.1371 -8.1371 -8.1282 -8.1282 -8.1276 -8.1276 7.5466 7.5466 7.7079 7.7079 8.1771 8.1771 8.3836 8.3836 11.8748 11.8748 12.0201 12.0201 12.5291 12.5291 13.0509 13.0509 14.0447 14.0447 14.1981 14.1981 14.6766 14.6766 14.7851 14.7851 14.9582 14.9582 15.1879 15.1879 15.5285 15.5285 15.6294 15.6294 16.6487 16.6487 16.7363 16.7363 17.1029 17.1029 17.1491 17.1491 17.2366 17.2366 17.2830 17.2830 17.4345 17.4345 17.5191 17.5191 18.3864 18.3864 19.0507 19.0507 19.9694 19.9694 20.1289 20.1289 21.0955 21.0955 21.2828 21.2828 21.7073 21.7073 22.0220 22.0220 22.2570 22.2570 22.4130 22.4130 22.8074 22.8074 23.5032 23.5032 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4330-0.0000 ( 8825 PWs) bands (ev): -54.9003 -54.9003 -54.9003 -54.9003 -26.3739 -26.3739 -26.3694 -26.3694 -16.7038 -16.7038 -16.7025 -16.7025 -16.6366 -16.6366 -16.6191 -16.6191 -10.4474 -10.4474 -10.4473 -10.4473 -10.3917 -10.3917 -10.3911 -10.3911 -10.3658 -10.3658 -10.3653 -10.3653 -8.2158 -8.2158 -8.2157 -8.2157 -8.1807 -8.1807 -8.1805 -8.1805 -8.1380 -8.1380 -8.1369 -8.1369 -8.1284 -8.1284 -8.1275 -8.1275 7.3802 7.3802 7.7932 7.7932 8.0483 8.0483 8.5647 8.5647 12.1682 12.1682 12.7130 12.7130 12.9725 12.9725 13.0387 13.0387 13.3758 13.3758 13.9337 13.9337 14.2293 14.2293 14.4861 14.4861 14.6258 14.6258 15.3218 15.3218 15.4515 15.4515 15.7779 15.7779 16.7036 16.7036 16.8548 16.8548 17.0985 17.0985 17.1355 17.1355 17.2344 17.2344 17.2879 17.2879 17.3472 17.3472 17.7609 17.7609 18.0589 18.0589 19.1057 19.1057 19.4260 19.4260 19.7876 19.7876 20.9358 20.9358 21.1885 21.1885 21.5267 21.5267 22.3276 22.3276 22.7012 22.7012 23.0527 23.0527 23.1071 23.1071 24.0370 24.0370 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8792 0.8792 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 = 0.2500 0.4330 0.0987 ( 8832 PWs) bands (ev): -54.9003 -54.9003 -54.9003 -54.9003 -26.3739 -26.3739 -26.3694 -26.3694 -16.7037 -16.7037 -16.7026 -16.7026 -16.6366 -16.6366 -16.6191 -16.6191 -10.4474 -10.4474 -10.4473 -10.4473 -10.3917 -10.3917 -10.3911 -10.3911 -10.3658 -10.3658 -10.3653 -10.3653 -8.2158 -8.2158 -8.2157 -8.2157 -8.1807 -8.1807 -8.1805 -8.1805 -8.1380 -8.1380 -8.1369 -8.1369 -8.1284 -8.1284 -8.1275 -8.1275 7.4391 7.4391 7.6309 7.6309 8.2411 8.2411 8.4716 8.4716 12.2951 12.2951 12.5812 12.5812 12.8872 12.8872 12.9204 12.9204 13.6492 13.6492 13.9970 13.9970 14.1742 14.1742 14.3731 14.3731 14.7347 14.7347 15.3748 15.3748 15.4943 15.4943 15.5511 15.5511 16.7535 16.7535 16.9088 16.9088 17.0351 17.0351 17.1659 17.1659 17.2259 17.2259 17.2876 17.2876 17.3553 17.3553 17.5324 17.5324 18.4298 18.4298 19.0091 19.0091 19.4013 19.4013 19.7831 19.7831 20.9737 20.9737 21.1812 21.1812 21.6004 21.6004 22.0558 22.0558 22.6070 22.6070 22.8034 22.8034 23.6041 23.6041 23.7912 23.7912 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9781 0.9781 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 = 0.2500 0.5774-0.0000 ( 8839 PWs) bands (ev): -54.8994 -54.8994 -54.8994 -54.8994 -26.3783 -26.3783 -26.3729 -26.3729 -16.7026 -16.7026 -16.7019 -16.7019 -16.6586 -16.6586 -16.6388 -16.6388 -10.4474 -10.4474 -10.4473 -10.4473 -10.3918 -10.3918 -10.3910 -10.3910 -10.3658 -10.3658 -10.3653 -10.3653 -8.2157 -8.2157 -8.2156 -8.2156 -8.1809 -8.1809 -8.1806 -8.1806 -8.1380 -8.1380 -8.1367 -8.1367 -8.1285 -8.1285 -8.1275 -8.1275 8.0058 8.0058 8.2110 8.2110 8.2810 8.2810 8.4867 8.4867 11.8454 11.8454 12.4838 12.4838 12.6684 12.6684 12.9044 12.9044 13.4838 13.4838 13.7120 13.7120 13.8386 13.8386 14.1991 14.1991 14.5868 14.5868 15.3236 15.3236 15.3893 15.3893 15.7572 15.7572 16.8427 16.8427 16.9458 16.9458 17.1309 17.1309 17.2330 17.2330 17.2625 17.2625 17.3883 17.3883 17.5321 17.5321 17.6920 17.6920 17.8471 17.8471 18.8576 18.8576 19.6752 19.6752 19.9322 19.9322 20.3216 20.3216 20.5478 20.5478 21.9530 21.9530 22.2871 22.2871 22.6116 22.6116 22.8016 22.8016 23.2737 23.2737 24.1580 24.1580 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.5774 0.0987 ( 8857 PWs) bands (ev): -54.8994 -54.8994 -54.8994 -54.8994 -26.3783 -26.3783 -26.3729 -26.3729 -16.7025 -16.7025 -16.7020 -16.7020 -16.6586 -16.6586 -16.6388 -16.6388 -10.4474 -10.4474 -10.4473 -10.4473 -10.3918 -10.3918 -10.3910 -10.3910 -10.3658 -10.3658 -10.3653 -10.3653 -8.2157 -8.2157 -8.2156 -8.2156 -8.1809 -8.1809 -8.1806 -8.1806 -8.1380 -8.1380 -8.1367 -8.1367 -8.1285 -8.1285 -8.1275 -8.1275 8.0079 8.0079 8.1740 8.1740 8.3542 8.3542 8.4473 8.4473 11.9838 11.9838 12.3171 12.3171 12.6501 12.6501 12.7760 12.7760 13.5116 13.5116 13.6745 13.6745 14.0796 14.0796 14.3339 14.3339 14.5451 14.5451 15.3366 15.3366 15.4639 15.4639 15.5002 15.5002 16.8447 16.8447 16.8921 16.8921 17.1228 17.1228 17.2201 17.2201 17.2648 17.2648 17.3165 17.3165 17.6023 17.6023 17.7528 17.7528 18.0137 18.0137 18.5118 18.5118 19.8934 19.8934 19.9901 19.9901 20.3290 20.3290 20.5667 20.5667 21.7815 21.7815 22.1554 22.1554 22.7294 22.7294 23.1321 23.1321 23.5561 23.5561 23.8181 23.8181 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.0987 ( 8780 PWs) bands (ev): -54.9078 -54.9078 -54.9078 -54.9078 -26.3392 -26.3392 -26.3391 -26.3391 -16.6669 -16.6669 -16.6663 -16.6663 -16.4982 -16.4982 -16.4982 -16.4982 -10.4474 -10.4474 -10.4474 -10.4474 -10.3916 -10.3916 -10.3916 -10.3916 -10.3653 -10.3653 -10.3653 -10.3653 -8.2166 -8.2166 -8.2166 -8.2166 -8.1793 -8.1793 -8.1793 -8.1793 -8.1393 -8.1393 -8.1393 -8.1393 -8.1266 -8.1266 -8.1266 -8.1266 5.1238 5.1238 5.5129 5.5129 6.9749 6.9749 7.8277 7.8277 11.7664 11.7664 12.9302 12.9302 14.5915 14.5915 14.7287 14.7287 14.9957 14.9957 15.0185 15.0185 15.0952 15.0952 15.2095 15.2095 15.8250 15.8250 15.9061 15.9061 16.1799 16.1799 16.2063 16.2063 16.5732 16.5732 16.6689 16.6689 16.9162 16.9162 16.9589 16.9589 17.1130 17.1130 17.5691 17.5691 17.6454 17.6454 18.2057 18.2057 18.8633 18.8633 19.4906 19.4906 20.2849 20.2849 20.5833 20.5833 21.3923 21.3923 21.6310 21.6310 21.7248 21.7248 22.2327 22.2327 22.4473 22.4473 22.8101 22.8101 22.9623 22.9623 23.1339 23.1339 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0593 0.0593 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 0.2887-0.0987 ( 8792 PWs) bands (ev): -54.9047 -54.9047 -54.9047 -54.9047 -26.3526 -26.3526 -26.3526 -26.3526 -16.6828 -16.6828 -16.6822 -16.6822 -16.5517 -16.5517 -16.5517 -16.5517 -10.4474 -10.4474 -10.4474 -10.4474 -10.3915 -10.3915 -10.3915 -10.3915 -10.3654 -10.3654 -10.3654 -10.3654 -8.2162 -8.2162 -8.2162 -8.2162 -8.1799 -8.1799 -8.1799 -8.1799 -8.1385 -8.1385 -8.1385 -8.1385 -8.1272 -8.1272 -8.1272 -8.1272 5.8656 5.8656 6.2005 6.2005 7.4623 7.4623 8.1002 8.1002 12.2820 12.2820 13.0911 13.0911 13.5776 13.5776 13.7599 13.7599 14.6779 14.6779 14.9029 14.9029 15.0160 15.0160 15.0830 15.0830 15.2165 15.2165 15.6293 15.6293 15.9252 15.9252 16.1441 16.1441 16.1932 16.1932 16.3982 16.3982 16.7641 16.7641 16.9807 16.9807 17.1811 17.1811 17.4046 17.4046 17.9904 17.9904 18.1261 18.1261 18.5280 18.5280 18.6188 18.6188 20.2857 20.2857 20.5812 20.5812 20.9264 20.9264 21.1634 21.1634 21.3710 21.3710 21.7093 21.7093 22.6981 22.6981 23.0300 23.0300 23.3279 23.3279 23.7643 23.7643 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.0987 ( 8800 PWs) bands (ev): -54.9016 -54.9016 -54.9016 -54.9016 -26.3661 -26.3661 -26.3661 -26.3661 -16.7125 -16.7125 -16.7120 -16.7120 -16.5900 -16.5900 -16.5899 -16.5899 -10.4474 -10.4474 -10.4473 -10.4473 -10.3914 -10.3914 -10.3914 -10.3914 -10.3655 -10.3655 -10.3655 -10.3655 -8.2159 -8.2159 -8.2159 -8.2159 -8.1804 -8.1804 -8.1804 -8.1804 -8.1377 -8.1377 -8.1377 -8.1377 -8.1277 -8.1277 -8.1277 -8.1277 6.9175 6.9175 7.1507 7.1507 7.9865 7.9865 8.3283 8.3283 12.2404 12.2404 12.2859 12.2859 12.6148 12.6148 13.0492 13.0492 14.3844 14.3844 14.6179 14.6179 14.7235 14.7235 14.9657 14.9657 15.1914 15.1914 15.4299 15.4299 15.8214 15.8214 15.9145 15.9145 16.2824 16.2824 16.3845 16.3845 16.9813 16.9813 17.0818 17.0818 17.1450 17.1450 17.3338 17.3338 17.7363 17.7363 17.7764 17.7764 18.4769 18.4769 18.9019 18.9019 20.3071 20.3071 20.6222 20.6222 20.7442 20.7442 21.1448 21.1448 21.3777 21.3777 21.4561 21.4561 22.4561 22.4561 22.8171 22.8171 23.0769 23.0769 24.1261 24.1261 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.3608-0.0987 ( 8808 PWs) bands (ev): -54.9025 -54.9025 -54.9025 -54.9025 -26.3632 -26.3632 -26.3610 -26.3610 -16.6968 -16.6968 -16.6948 -16.6948 -16.5919 -16.5919 -16.5818 -16.5818 -10.4474 -10.4474 -10.4473 -10.4473 -10.3916 -10.3916 -10.3913 -10.3913 -10.3656 -10.3656 -10.3653 -10.3653 -8.2160 -8.2160 -8.2160 -8.2160 -8.1803 -8.1803 -8.1802 -8.1802 -8.1382 -8.1382 -8.1376 -8.1376 -8.1278 -8.1278 -8.1274 -8.1274 6.5337 6.5337 6.8106 6.8106 7.8428 7.8428 8.2927 8.2927 12.5461 12.5461 12.9557 12.9557 13.0687 13.0687 13.2444 13.2444 14.1408 14.1408 14.3315 14.3315 14.8680 14.8680 14.9537 14.9537 15.1165 15.1165 15.4440 15.4440 15.5647 15.5647 15.7830 15.7830 16.3028 16.3028 16.5269 16.5269 16.9580 16.9580 17.0396 17.0396 17.1412 17.1412 17.3960 17.3960 17.7538 17.7538 17.9088 17.9088 18.5464 18.5464 18.8358 18.8358 19.6006 19.6006 20.0682 20.0682 21.1942 21.1942 21.2701 21.2701 21.5581 21.5581 21.8474 21.8474 22.4552 22.4552 22.7649 22.7649 23.4927 23.4927 23.7616 23.7616 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.5052-0.0987 ( 8822 PWs) bands (ev): -54.9003 -54.9003 -54.9003 -54.9003 -26.3733 -26.3733 -26.3701 -26.3701 -16.7187 -16.7187 -16.7175 -16.7175 -16.6177 -16.6177 -16.6072 -16.6072 -10.4474 -10.4474 -10.4473 -10.4473 -10.3916 -10.3916 -10.3912 -10.3912 -10.3657 -10.3657 -10.3654 -10.3654 -8.2158 -8.2158 -8.2157 -8.2157 -8.1807 -8.1807 -8.1805 -8.1805 -8.1378 -8.1378 -8.1371 -8.1371 -8.1282 -8.1282 -8.1276 -8.1276 7.5466 7.5466 7.7079 7.7079 8.1771 8.1771 8.3836 8.3836 11.8748 11.8748 12.0201 12.0201 12.5291 12.5291 13.0509 13.0509 14.0447 14.0447 14.1981 14.1981 14.6766 14.6766 14.7851 14.7851 14.9582 14.9582 15.1879 15.1879 15.5285 15.5285 15.6294 15.6294 16.6487 16.6487 16.7363 16.7363 17.1029 17.1029 17.1491 17.1491 17.2366 17.2366 17.2830 17.2830 17.4345 17.4345 17.5191 17.5191 18.3864 18.3864 19.0507 19.0507 19.9694 19.9694 20.1289 20.1289 21.0955 21.0955 21.2828 21.2828 21.7073 21.7073 22.0220 22.0220 22.2570 22.2570 22.4130 22.4130 22.8074 22.8074 23.5032 23.5032 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 19.4530 ev ! total energy = -1345.47190731 Ry Harris-Foulkes estimate = -1345.47190731 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -610.87191265 Ry hartree contribution = 394.13063172 Ry xc contribution = -186.84549375 Ry ewald contribution = -941.88491517 Ry smearing contrib. (-TS) = -0.00021745 Ry convergence has been achieved in 14 iterations Writing output data file NiP2W.save init_run : 10.52s CPU 5.61s WALL ( 1 calls) electrons : 373.19s CPU 244.57s WALL ( 1 calls) Called by init_run: wfcinit : 9.06s CPU 4.70s WALL ( 1 calls) potinit : 0.08s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 307.74s CPU 209.28s WALL ( 14 calls) sum_band : 53.68s CPU 28.10s WALL ( 14 calls) v_of_rho : 0.28s CPU 0.16s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.27s CPU 0.15s WALL ( 15 calls) newd : 11.88s CPU 7.25s WALL ( 15 calls) mix_rho : 0.22s CPU 0.12s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.34s WALL ( 725 calls) cegterg : 296.18s CPU 203.29s WALL ( 350 calls) Called by sum_band: sum_band:bec : 8.48s CPU 4.36s WALL ( 350 calls) addusdens : 0.84s CPU 0.53s WALL ( 14 calls) Called by *egterg: h_psi : 200.06s CPU 123.44s WALL ( 1436 calls) s_psi : 13.83s CPU 9.03s WALL ( 1436 calls) g_psi : 0.16s CPU 0.12s WALL ( 1061 calls) cdiaghg : 63.12s CPU 54.31s WALL ( 1411 calls) cegterg:over : 10.07s CPU 8.73s WALL ( 1061 calls) cegterg:upda : 7.30s CPU 5.12s WALL ( 1061 calls) cegterg:last : 2.17s CPU 2.18s WALL ( 388 calls) cdiaghg:chol : 2.41s CPU 2.11s WALL ( 1411 calls) cdiaghg:inve : 1.58s CPU 1.47s WALL ( 1411 calls) cdiaghg:para : 4.24s CPU 3.58s WALL ( 2822 calls) Called by h_psi: h_psi:vloc : 161.08s CPU 98.67s WALL ( 1436 calls) h_psi:vnl : 38.69s CPU 24.60s WALL ( 1436 calls) add_vuspsi : 24.23s CPU 15.20s WALL ( 1436 calls) General routines calbec : 21.50s CPU 12.95s WALL ( 1786 calls) fft : 0.75s CPU 0.41s WALL ( 281 calls) fftw : 192.40s CPU 114.75s WALL ( 554800 calls) Parallel routines fft_scatter : 140.36s CPU 85.79s WALL ( 555081 calls) PWSCF : 6m33.83s CPU 4m22.68s WALL This run was terminated on: 20:35:56 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=