Program PWSCF v.5.3.0 (svn rev. 11974) starts on 29Nov2016 at 20:27:21 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 35 10 1448 790 122 Max 53 36 11 1451 803 125 Sum 3343 2245 649 92759 50951 7867 bravais-lattice index = 14 lattice parameter (alat) = 13.3131 a.u. unit-cell volume = 1210.7140 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 13.313120 celldm(2)= 1.000000 celldm(3)= 0.592477 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 0.592477 ) 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 1.687829 ) PseudoPot. # 1 for Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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: /home/autes/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 Ag 11.00 107.86820 Ag( 1.00) Ca 10.00 40.07800 Ca( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 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'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2813049), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5626098), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8439147), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2813049), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5626098), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8439147), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2813049), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5626098), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8439147), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2813049), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5626098), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8439147), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 92759 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 50951 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 212, 94) NL pseudopotentials 0.49 Mb ( 106, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1450) G-vector shells 0.01 Mb ( 676) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 212, 376) Each subspace H/S matrix 2.16 Mb ( 376, 376) Each matrix 0.88 Mb ( 306, 2, 94) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 77.98377, renormalised to 78.00000 Starting wfc are 126 randomized atomic wfcs total cpu time spent up to now is 10.1 secs per-process dynamical memory: 75.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 6.4 total cpu time spent up to now is 46.3 secs total energy = -520.64346195 Ry Harris-Foulkes estimate = -520.81665582 Ry estimated scf accuracy < 0.24888432 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 4.8 total cpu time spent up to now is 61.4 secs total energy = -520.67051400 Ry Harris-Foulkes estimate = -520.87460199 Ry estimated scf accuracy < 0.43376708 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 3.5 total cpu time spent up to now is 71.4 secs total energy = -520.75717083 Ry Harris-Foulkes estimate = -520.76280951 Ry estimated scf accuracy < 0.01108618 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 5.4 total cpu time spent up to now is 89.5 secs total energy = -520.76196160 Ry Harris-Foulkes estimate = -520.76359666 Ry estimated scf accuracy < 0.00407957 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-06, avg # of iterations = 4.1 total cpu time spent up to now is 97.9 secs total energy = -520.76275734 Ry Harris-Foulkes estimate = -520.76294951 Ry estimated scf accuracy < 0.00044476 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-07, avg # of iterations = 4.5 total cpu time spent up to now is 115.1 secs total energy = -520.76286137 Ry Harris-Foulkes estimate = -520.76287519 Ry estimated scf accuracy < 0.00003378 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-08, avg # of iterations = 3.4 total cpu time spent up to now is 123.5 secs total energy = -520.76286989 Ry Harris-Foulkes estimate = -520.76287006 Ry estimated scf accuracy < 0.00000073 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-10, avg # of iterations = 4.3 total cpu time spent up to now is 142.8 secs total energy = -520.76287047 Ry Harris-Foulkes estimate = -520.76287047 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-11, avg # of iterations = 2.2 total cpu time spent up to now is 151.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6371 PWs) bands (ev): -30.7907 -30.7907 -30.7735 -30.7735 -30.7735 -30.7735 -12.1237 -12.1237 -12.1132 -12.1132 -12.0513 -12.0513 -11.7768 -11.7768 -11.7695 -11.7695 -11.7038 -11.7038 -11.6846 -11.6846 -11.6687 -11.6687 -11.6386 -11.6386 -1.0226 -1.0226 -0.1980 -0.1980 0.2341 0.2341 4.0724 4.0724 4.2793 4.2793 4.4499 4.4499 4.5709 4.5709 4.6125 4.6125 4.7129 4.7129 5.0030 5.0030 5.0480 5.0480 5.0857 5.0857 5.2619 5.2619 5.3430 5.3430 5.3729 5.3729 5.5445 5.5445 5.5471 5.5471 5.9332 5.9332 5.9333 5.9333 6.3760 6.3760 6.8614 6.8614 6.8858 6.8858 8.3344 8.3344 8.5464 8.5464 9.5903 9.5903 9.6035 9.6035 9.8042 9.8042 10.3280 10.3280 11.1112 11.1112 11.8365 11.8365 11.8593 11.8593 12.1463 12.1463 12.1528 12.1528 13.0875 13.0875 13.5858 13.6013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2813 ( 6395 PWs) bands (ev): -30.7901 -30.7901 -30.7730 -30.7730 -30.7729 -30.7729 -12.1239 -12.1239 -12.1149 -12.1139 -12.0569 -12.0569 -11.7759 -11.7759 -11.7700 -11.7700 -11.7127 -11.7113 -11.6926 -11.6926 -11.6771 -11.6771 -11.6390 -11.6386 -0.8763 -0.8763 -0.1444 -0.1444 0.2188 0.2188 4.0524 4.0524 4.3096 4.3261 4.4792 4.4792 4.5385 4.6008 4.6008 4.7636 4.7853 4.7853 4.9219 4.9502 4.9502 5.0975 5.0975 5.2276 5.2743 5.3163 5.3414 5.3414 5.3519 5.3519 5.5456 5.5501 5.5599 5.5599 5.9671 5.9671 5.9818 5.9870 6.3725 6.3725 7.0351 7.0743 7.1009 7.1009 7.4377 7.4377 8.3307 8.3307 8.7562 8.7562 9.3122 9.3457 9.3457 9.3564 10.8485 10.8485 11.6330 11.6449 11.6449 11.6449 11.9917 11.9917 12.3486 12.3486 12.3616 12.3675 13.0599 13.0599 13.0741 13.0796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5626 ( 6383 PWs) bands (ev): -30.7888 -30.7888 -30.7718 -30.7718 -30.7718 -30.7718 -12.1249 -12.1249 -12.1178 -12.1168 -12.0696 -12.0696 -11.7749 -11.7749 -11.7725 -11.7725 -11.7291 -11.7277 -11.7066 -11.7066 -11.6909 -11.6909 -11.6384 -11.6381 -0.5305 -0.5305 -0.0570 -0.0570 0.1878 0.1878 4.0042 4.0042 4.3671 4.3894 4.4875 4.5225 4.5225 4.6001 4.6986 4.6986 4.7667 4.7667 4.9875 4.9875 5.1412 5.1412 5.1577 5.2223 5.3330 5.3330 5.3964 5.3964 5.4209 5.4311 5.5243 5.5965 5.6027 5.6027 6.1769 6.1769 6.2084 6.2221 6.2349 6.2349 6.4142 6.4142 7.4859 7.4859 7.5048 7.5164 7.6030 7.6030 7.9775 7.9775 8.5304 8.5875 8.5875 8.6149 11.5954 11.6151 11.6314 11.6314 11.8053 11.8053 12.0085 12.0282 12.0282 12.0339 12.9161 12.9162 12.9217 12.9237 12.9995 12.9995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8439 ( 6330 PWs) bands (ev): -30.7881 -30.7881 -30.7713 -30.7713 -30.7713 -30.7713 -12.1256 -12.1256 -12.1188 -12.1188 -12.0767 -12.0767 -11.7749 -11.7749 -11.7745 -11.7745 -11.7363 -11.7363 -11.7123 -11.7123 -11.6961 -11.6961 -11.6377 -11.6377 -0.2910 -0.2910 -0.0590 -0.0590 0.1721 0.1721 3.9804 3.9804 4.4006 4.4006 4.4898 4.4898 4.5409 4.5409 4.7108 4.7108 4.8154 4.8154 5.0325 5.0325 5.0555 5.0555 5.2113 5.2113 5.3262 5.3262 5.4443 5.4443 5.4739 5.4739 5.5738 5.5738 5.6047 5.6047 5.8642 5.8642 6.3969 6.3969 6.5220 6.5220 6.5381 6.5381 6.9752 6.9752 7.8219 7.8219 7.8248 7.8248 7.8449 7.8449 7.9456 7.9456 8.0124 8.0124 11.6655 11.6655 11.7036 11.7036 11.7257 11.7257 11.7407 11.7407 12.7935 12.7935 12.8564 12.8564 12.8577 12.8577 13.1683 13.1683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6393 PWs) bands (ev): -30.7885 -30.7885 -30.7757 -30.7757 -30.7736 -30.7736 -12.1198 -12.1179 -12.1080 -12.1055 -12.0587 -12.0582 -11.7727 -11.7715 -11.7612 -11.7584 -11.7055 -11.7037 -11.6896 -11.6894 -11.6726 -11.6702 -11.6517 -11.6492 -0.8833 -0.8833 -0.2334 -0.2333 0.1265 0.1265 4.0913 4.0926 4.2671 4.2811 4.4388 4.4612 4.4977 4.5342 4.5727 4.5848 4.6824 4.7135 4.7339 4.7792 4.9417 5.0040 5.0510 5.0950 5.1393 5.1623 5.3347 5.3494 5.4128 5.4136 5.4409 5.4525 5.5812 5.6296 5.6987 5.7418 5.8849 5.9186 6.5097 6.5280 7.4425 7.4720 7.8180 7.8607 8.4240 8.4334 8.4762 8.5054 8.5336 8.5388 9.3679 9.4030 9.8336 9.8345 10.8577 10.8681 11.1535 11.1717 11.6359 11.6434 11.9917 12.0012 12.5018 12.5037 12.7580 12.7771 12.8537 12.8586 13.1076 13.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2813 ( 6395 PWs) bands (ev): -30.7879 -30.7879 -30.7751 -30.7751 -30.7730 -30.7730 -12.1203 -12.1184 -12.1095 -12.1069 -12.0635 -12.0631 -11.7730 -11.7702 -11.7623 -11.7575 -11.7125 -11.7107 -11.6988 -11.6986 -11.6805 -11.6774 -11.6527 -11.6502 -0.7556 -0.7555 -0.1720 -0.1718 0.1317 0.1320 4.0116 4.0315 4.3242 4.3295 4.4697 4.5099 4.5420 4.5620 4.6147 4.6879 4.7544 4.7703 4.7788 4.8174 4.9046 4.9887 5.0956 5.1118 5.2051 5.2383 5.3164 5.3326 5.3907 5.3995 5.4181 5.4630 5.5685 5.6069 5.7264 5.7685 5.9473 5.9756 6.5334 6.5557 7.4003 7.4320 7.6942 7.7561 7.9025 7.9666 8.1920 8.2228 8.2555 8.2910 9.1367 9.1666 9.2409 9.2695 11.1121 11.1214 11.5722 11.5826 11.9119 11.9161 12.0615 12.0768 12.2543 12.2600 12.4843 12.5220 12.9988 13.0220 13.3254 13.3284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5626 ( 6383 PWs) bands (ev): -30.7866 -30.7866 -30.7740 -30.7740 -30.7719 -30.7719 -12.1220 -12.1201 -12.1128 -12.1104 -12.0745 -12.0740 -11.7749 -11.7691 -11.7655 -11.7570 -11.7267 -11.7257 -11.7154 -11.7151 -11.6932 -11.6888 -11.6529 -11.6505 -0.4633 -0.4630 -0.0554 -0.0553 0.1409 0.1412 3.8966 3.9080 4.3958 4.4117 4.4737 4.5229 4.5715 4.6390 4.6680 4.6774 4.7860 4.8164 4.8942 4.9407 5.0559 5.0886 5.1529 5.1891 5.2749 5.3126 5.3607 5.3906 5.3968 5.4398 5.4972 5.5357 5.5835 5.5923 5.8067 5.8547 6.1932 6.2189 6.2556 6.2941 6.8383 6.8693 7.2532 7.2777 7.7243 7.7366 7.8681 7.9006 8.1366 8.1680 8.5693 8.6163 8.6849 8.7021 11.1093 11.1117 11.6269 11.6358 11.8591 11.8748 12.0332 12.0417 12.2391 12.2570 12.8237 12.8342 13.2922 13.3003 13.4403 13.4498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.8439 ( 6372 PWs) bands (ev): -30.7859 -30.7859 -30.7734 -30.7734 -30.7713 -30.7713 -12.1231 -12.1213 -12.1147 -12.1126 -12.0805 -12.0801 -11.7768 -11.7704 -11.7669 -11.7578 -11.7338 -11.7334 -11.7224 -11.7218 -11.6980 -11.6928 -11.6524 -11.6502 -0.2820 -0.2820 -0.0135 -0.0133 0.1450 0.1452 3.8498 3.8509 4.4218 4.4467 4.4675 4.4830 4.5455 4.6338 4.6631 4.6639 4.8532 4.8942 4.9654 4.9847 5.0686 5.0744 5.1412 5.1915 5.3302 5.3340 5.4101 5.4322 5.4538 5.5115 5.5914 5.6326 5.6807 5.6808 5.6976 5.7506 5.9216 5.9906 6.6087 6.6181 6.8004 6.8124 7.0769 7.0987 7.3661 7.3718 7.8660 7.8849 8.0337 8.0543 8.2268 8.2833 8.4010 8.4529 11.2243 11.2444 11.6430 11.6576 11.6739 11.6786 11.9562 11.9621 12.4807 12.4815 12.9517 12.9524 12.9952 13.0189 13.7747 13.7758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6390 PWs) bands (ev): -30.7849 -30.7849 -30.7793 -30.7793 -30.7736 -30.7736 -12.1160 -12.1160 -12.0907 -12.0907 -12.0730 -12.0730 -11.7695 -11.7695 -11.7364 -11.7364 -11.7193 -11.7193 -11.6895 -11.6895 -11.6796 -11.6796 -11.6593 -11.6593 -0.6738 -0.6738 -0.3137 -0.3137 -0.0081 -0.0081 4.1003 4.1003 4.2739 4.2739 4.2979 4.2979 4.3609 4.3609 4.5634 4.5634 4.6292 4.6292 4.8876 4.8876 4.9756 4.9756 5.0945 5.0945 5.1624 5.1624 5.2440 5.2440 5.3913 5.3913 5.4597 5.4597 5.5495 5.5495 5.6248 5.6248 5.8041 5.8041 7.0033 7.0033 7.5977 7.5977 8.2944 8.2944 8.4370 8.4370 8.7183 8.7183 8.7840 8.7840 8.9926 8.9926 9.3548 9.3548 10.7221 10.7221 11.3725 11.3725 11.6710 11.6710 11.8490 11.8490 12.8394 12.8394 13.0569 13.0569 13.1281 13.1281 13.1990 13.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2813 ( 6398 PWs) bands (ev): -30.7843 -30.7843 -30.7787 -30.7787 -30.7731 -30.7731 -12.1172 -12.1167 -12.0938 -12.0924 -12.0769 -12.0760 -11.7697 -11.7684 -11.7388 -11.7354 -11.7244 -11.7227 -11.6992 -11.6989 -11.6867 -11.6864 -11.6631 -11.6623 -0.5835 -0.5832 -0.2276 -0.2268 0.0200 0.0211 3.9410 3.9821 4.3079 4.3085 4.3885 4.3958 4.5055 4.5115 4.5335 4.6847 4.7102 4.7557 4.7930 4.9151 4.9907 5.0846 5.0850 5.1339 5.1644 5.1992 5.2206 5.2687 5.3673 5.3884 5.4396 5.4492 5.5355 5.5422 5.6132 5.6236 5.8186 5.8311 6.9619 6.9881 7.5155 7.5475 7.9122 7.9189 8.1012 8.1110 8.4101 8.4164 8.5552 8.5565 8.8207 8.8246 8.9381 8.9573 11.2084 11.2404 11.7164 11.7341 11.8768 11.8852 11.9837 12.0033 12.4771 12.5110 12.9288 12.9327 13.0802 13.0823 13.4052 13.4214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5626 ( 6370 PWs) bands (ev): -30.7830 -30.7830 -30.7775 -30.7775 -30.7719 -30.7719 -12.1195 -12.1189 -12.0992 -12.0977 -12.0848 -12.0838 -11.7702 -11.7686 -11.7451 -11.7403 -11.7333 -11.7311 -11.7165 -11.7151 -11.6970 -11.6968 -11.6666 -11.6659 -0.3850 -0.3844 -0.0438 -0.0429 0.0736 0.0750 3.7766 3.7963 4.4003 4.4117 4.4327 4.4410 4.5159 4.6202 4.7121 4.7786 4.7993 4.8202 4.9992 5.0280 5.0663 5.1040 5.1311 5.1870 5.1908 5.2306 5.2860 5.3863 5.4469 5.4495 5.4834 5.5106 5.5298 5.5544 5.6139 5.6372 6.0536 6.0566 6.3654 6.4259 6.9924 7.0308 7.3607 7.3841 7.9417 7.9560 8.0223 8.0280 8.2784 8.2830 8.4297 8.4812 8.7617 8.7770 11.2698 11.2992 11.6771 11.7022 11.7131 11.7308 12.1796 12.1840 12.5038 12.5199 12.7728 12.7877 12.7992 12.8084 13.4556 13.4774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.8439 ( 6360 PWs) bands (ev): -30.7824 -30.7824 -30.7769 -30.7769 -30.7714 -30.7714 -12.1207 -12.1207 -12.1016 -12.1016 -12.0887 -12.0887 -11.7705 -11.7705 -11.7480 -11.7480 -11.7366 -11.7366 -11.7221 -11.7221 -11.7001 -11.7001 -11.6669 -11.6669 -0.2731 -0.2731 0.0549 0.0549 0.0973 0.0973 3.7150 3.7150 4.4331 4.4331 4.4556 4.4556 4.5178 4.5178 4.7457 4.7457 4.9246 4.9246 5.0355 5.0355 5.0891 5.0891 5.1989 5.1989 5.3260 5.3260 5.4016 5.4016 5.4932 5.4932 5.5427 5.5427 5.6178 5.6178 5.7207 5.7207 5.8178 5.8178 6.5564 6.5564 6.6181 6.6181 7.0984 7.0984 7.9386 7.9386 7.9784 7.9784 8.0634 8.0634 8.1623 8.1623 8.6343 8.6343 11.3060 11.3060 11.4462 11.4462 11.4894 11.4894 12.3270 12.3270 12.7123 12.7123 13.0005 13.0005 13.0178 13.0178 13.0691 13.0691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6372 PWs) bands (ev): -30.7849 -30.7849 -30.7792 -30.7792 -30.7736 -30.7736 -12.1138 -12.1138 -12.0940 -12.0940 -12.0718 -12.0718 -11.7685 -11.7685 -11.7417 -11.7417 -11.7153 -11.7153 -11.6893 -11.6893 -11.6764 -11.6764 -11.6623 -11.6623 -0.6925 -0.6925 -0.2563 -0.2563 -0.0471 -0.0471 4.1057 4.1057 4.2084 4.2084 4.2983 4.2983 4.4192 4.4192 4.5941 4.5941 4.6647 4.6647 4.6975 4.6975 5.0070 5.0070 5.0662 5.0662 5.1486 5.1486 5.3070 5.3070 5.3854 5.3854 5.4553 5.4553 5.5776 5.5776 5.6249 5.6249 6.3296 6.3296 6.4659 6.4659 7.3464 7.3464 8.5303 8.5303 8.5468 8.5468 8.6020 8.6020 8.7903 8.7903 9.2204 9.2204 9.3759 9.3759 10.7329 10.7329 11.1249 11.1249 11.4392 11.4392 12.2518 12.2518 12.6190 12.6190 12.8510 12.8510 13.1252 13.1252 13.4861 13.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2813 ( 6381 PWs) bands (ev): -30.7843 -30.7843 -30.7786 -30.7786 -30.7731 -30.7731 -12.1151 -12.1148 -12.0963 -12.0957 -12.0756 -12.0752 -11.7688 -11.7670 -11.7432 -11.7431 -11.7196 -11.7192 -11.6987 -11.6986 -11.6831 -11.6829 -11.6658 -11.6657 -0.5969 -0.5967 -0.1842 -0.1839 -0.0090 -0.0086 3.9464 3.9659 4.3138 4.3159 4.3783 4.4497 4.4584 4.4998 4.6279 4.6624 4.6993 4.7143 4.7640 4.7697 4.9402 5.0465 5.0554 5.1254 5.1688 5.2092 5.2754 5.2803 5.3634 5.3660 5.4378 5.4536 5.5619 5.5740 5.6026 5.6086 6.4036 6.4147 6.5003 6.5023 7.2824 7.2831 7.8632 7.9023 8.1331 8.1424 8.5160 8.5318 8.5858 8.6449 8.7826 8.7976 9.1415 9.1581 11.3021 11.3056 11.4270 11.4707 11.5272 11.5444 12.5258 12.5409 12.6215 12.6325 12.8975 12.8988 13.0293 13.0298 13.4551 13.4592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5626 ( 6369 PWs) bands (ev): -30.7831 -30.7831 -30.7774 -30.7774 -30.7720 -30.7719 -12.1179 -12.1175 -12.1010 -12.1004 -12.0838 -12.0833 -11.7691 -11.7670 -11.7490 -11.7486 -11.7298 -11.7291 -11.7154 -11.7150 -11.6927 -11.6924 -11.6691 -11.6691 -0.3885 -0.3882 -0.0329 -0.0328 0.0679 0.0683 3.7829 3.7918 4.4030 4.4208 4.4373 4.4919 4.5862 4.5981 4.6943 4.7234 4.7474 4.7986 4.9012 4.9195 5.0834 5.1042 5.1576 5.1600 5.2294 5.2507 5.2907 5.3558 5.3663 5.4580 5.5108 5.5126 5.5577 5.5724 5.5956 5.6014 6.2934 6.2973 6.6195 6.6391 6.9145 6.9341 7.1781 7.1879 7.5259 7.5262 8.0627 8.0811 8.3413 8.3866 8.4728 8.5046 8.9449 8.9552 11.3641 11.4056 11.6089 11.6393 11.6910 11.7001 12.3367 12.3454 12.3593 12.3721 12.9218 12.9259 13.1710 13.1942 13.3515 13.3617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.8439 ( 6354 PWs) bands (ev): -30.7824 -30.7824 -30.7769 -30.7769 -30.7714 -30.7714 -12.1193 -12.1193 -12.1035 -12.1035 -12.0881 -12.0881 -11.7691 -11.7691 -11.7531 -11.7531 -11.7354 -11.7354 -11.7217 -11.7217 -11.6954 -11.6954 -11.6696 -11.6696 -0.2731 -0.2731 0.0460 0.0460 0.1068 0.1068 3.7136 3.7136 4.4436 4.4436 4.4757 4.4757 4.5652 4.5652 4.7203 4.7203 4.8223 4.8223 5.0069 5.0069 5.1123 5.1123 5.1627 5.1627 5.2777 5.2777 5.4404 5.4404 5.4849 5.4849 5.5805 5.5805 5.6575 5.6575 5.7308 5.7308 5.7874 5.7874 6.6864 6.6864 6.9720 6.9720 7.0888 7.0888 7.2448 7.2448 8.0002 8.0002 8.0605 8.0605 8.1260 8.1260 8.9047 8.9047 11.3111 11.3111 11.5040 11.5040 11.7027 11.7027 12.2533 12.2533 12.6535 12.6535 12.8642 12.8642 13.0425 13.0425 13.3967 13.3968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.0937 ev ! total energy = -520.76287047 Ry Harris-Foulkes estimate = -520.76287047 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -111.88799883 Ry hartree contribution = 105.95262490 Ry xc contribution = -116.81404419 Ry ewald contribution = -398.01345235 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CaAgP.save init_run : 6.82s CPU 7.90s WALL ( 1 calls) electrons : 133.98s CPU 141.30s WALL ( 1 calls) Called by init_run: wfcinit : 4.48s CPU 5.20s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 116.53s CPU 122.34s WALL ( 10 calls) sum_band : 15.07s CPU 15.72s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.13s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.12s WALL ( 10 calls) newd : 1.89s CPU 1.93s WALL ( 10 calls) mix_rho : 0.07s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 336 calls) cegterg : 113.77s CPU 119.53s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.78s CPU 1.82s WALL ( 160 calls) addusdens : 0.73s CPU 0.76s WALL ( 10 calls) Called by *egterg: h_psi : 75.98s CPU 80.49s WALL ( 928 calls) s_psi : 3.73s CPU 3.84s WALL ( 928 calls) g_psi : 0.04s CPU 0.04s WALL ( 752 calls) cdiaghg : 26.53s CPU 27.07s WALL ( 896 calls) cegterg:over : 5.33s CPU 5.75s WALL ( 752 calls) cegterg:upda : 0.99s CPU 1.22s WALL ( 752 calls) cegterg:last : 0.38s CPU 0.42s WALL ( 160 calls) Called by h_psi: h_psi:vloc : 68.70s CPU 72.26s WALL ( 928 calls) h_psi:vnl : 7.27s CPU 8.19s WALL ( 928 calls) add_vuspsi : 3.73s CPU 3.99s WALL ( 928 calls) General routines calbec : 4.64s CPU 5.46s WALL ( 1088 calls) fft : 0.39s CPU 0.46s WALL ( 304 calls) ffts : 0.08s CPU 0.10s WALL ( 80 calls) fftw : 79.67s CPU 82.62s WALL ( 216288 calls) interpolate : 0.15s CPU 0.18s WALL ( 80 calls) Parallel routines fft_scatter : 77.46s CPU 67.81s WALL ( 216672 calls) PWSCF : 2m27.72s CPU 2m48.53s WALL This run was terminated on: 20:30: 9 29Nov2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=