Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:42:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 34 9 3680 1612 243 Max 59 35 10 3687 1647 250 Sum 2107 1237 349 132629 58679 8895 bravais-lattice index = 14 lattice parameter (alat) = 9.7340 a.u. unit-cell volume = 1347.5039 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.733979 celldm(2)= 1.000000 celldm(3)= 1.687051 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.687051 ) 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 0.592750 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 4 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) 6 Sym. Ops. (no inversion) found ( 3 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8435255 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8435255 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8435255 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 ) double point group C_6 (6) there are 12 classes and 6 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 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 C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E 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 = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1975834), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1975834), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1975834), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1975834), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1975834), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.4811252 0.1975834), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1975834), wk = 0.0370370 k( 15) = ( -0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 16) = ( -0.1666667 0.4811252 -0.1975834), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( -0.1666667 0.5000000 -0.0000000), wk = 0.0555556 k( 16) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 132629 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 58679 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 418, 124) NL pseudopotentials 1.19 Mb ( 209, 372) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3687) G-vector shells 0.01 Mb ( 1699) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.16 Mb ( 418, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.41 Mb ( 372, 2, 124) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 103.95669, renormalised to 104.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 23.3 secs total energy = -266.13826413 Ry Harris-Foulkes estimate = -370.26662016 Ry estimated scf accuracy < 126.97629760 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 38.2 secs total energy = -274.64186984 Ry Harris-Foulkes estimate = -404.94738315 Ry estimated scf accuracy < 287.90134362 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 52.9 secs total energy = -332.23374748 Ry Harris-Foulkes estimate = -340.04167999 Ry estimated scf accuracy < 19.12362019 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 60.9 secs total energy = -335.12719931 Ry Harris-Foulkes estimate = -335.82298074 Ry estimated scf accuracy < 2.12497986 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 3.4 total cpu time spent up to now is 70.1 secs total energy = -335.18955362 Ry Harris-Foulkes estimate = -335.47333134 Ry estimated scf accuracy < 0.84726534 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-04, avg # of iterations = 5.1 total cpu time spent up to now is 79.0 secs total energy = -335.12287304 Ry Harris-Foulkes estimate = -335.25129616 Ry estimated scf accuracy < 0.27583866 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 6.1 total cpu time spent up to now is 92.2 secs total energy = -335.17565297 Ry Harris-Foulkes estimate = -335.21414656 Ry estimated scf accuracy < 0.13197826 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 99.0 secs total energy = -335.15322118 Ry Harris-Foulkes estimate = -335.18092699 Ry estimated scf accuracy < 0.04606339 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-05, avg # of iterations = 4.2 total cpu time spent up to now is 109.7 secs total energy = -335.17700496 Ry Harris-Foulkes estimate = -335.19021135 Ry estimated scf accuracy < 0.03781606 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 117.5 secs total energy = -335.17270914 Ry Harris-Foulkes estimate = -335.17887010 Ry estimated scf accuracy < 0.00994904 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-06, avg # of iterations = 3.8 total cpu time spent up to now is 128.2 secs total energy = -335.17978798 Ry Harris-Foulkes estimate = -335.18338084 Ry estimated scf accuracy < 0.01217803 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-06, avg # of iterations = 1.0 total cpu time spent up to now is 135.1 secs total energy = -335.17839018 Ry Harris-Foulkes estimate = -335.18018719 Ry estimated scf accuracy < 0.00433787 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-06, avg # of iterations = 3.0 total cpu time spent up to now is 144.5 secs total energy = -335.18011294 Ry Harris-Foulkes estimate = -335.18022012 Ry estimated scf accuracy < 0.00033298 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-07, avg # of iterations = 3.4 total cpu time spent up to now is 152.7 secs total energy = -335.18009978 Ry Harris-Foulkes estimate = -335.18013291 Ry estimated scf accuracy < 0.00009460 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-08, avg # of iterations = 3.1 total cpu time spent up to now is 162.3 secs total energy = -335.18013696 Ry Harris-Foulkes estimate = -335.18013803 Ry estimated scf accuracy < 0.00000177 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 3.9 total cpu time spent up to now is 173.8 secs total energy = -335.18013813 Ry Harris-Foulkes estimate = -335.18013842 Ry estimated scf accuracy < 0.00000125 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.0 total cpu time spent up to now is 180.7 secs total energy = -335.18013801 Ry Harris-Foulkes estimate = -335.18013816 Ry estimated scf accuracy < 0.00000061 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 188.7 secs total energy = -335.18013808 Ry Harris-Foulkes estimate = -335.18013810 Ry estimated scf accuracy < 0.00000006 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-11, avg # of iterations = 3.0 total cpu time spent up to now is 197.3 secs total energy = -335.18013808 Ry Harris-Foulkes estimate = -335.18013809 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 3.5 total cpu time spent up to now is 207.8 secs total energy = -335.18013809 Ry Harris-Foulkes estimate = -335.18013809 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 1.0 total cpu time spent up to now is 214.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7379 PWs) bands (ev): -64.7850 -64.7850 -64.7801 -64.7801 -51.1969 -51.1969 -51.1884 -51.1884 -51.1251 -51.1251 -51.1162 -51.1162 -45.3420 -45.3420 -45.3411 -45.3411 -22.8359 -22.8359 -22.8304 -22.8304 -15.7406 -15.7406 -15.5874 -15.5874 -12.7093 -12.7093 -12.3633 -12.3633 -11.4427 -11.4427 -11.4427 -11.4427 -11.4374 -11.4374 -11.4371 -11.4371 -6.6075 -6.6075 -6.6011 -6.6011 -6.3989 -6.3989 -6.3931 -6.3931 -6.1438 -6.1438 -6.1364 -6.1364 -3.0341 -3.0341 -3.0153 -3.0153 -2.9531 -2.9531 -2.9335 -2.9335 -1.6857 -1.6857 -1.1633 -1.1633 0.6065 0.6065 0.6112 0.6112 0.8029 0.8029 0.8077 0.8077 2.2598 2.2598 2.5162 2.5162 3.1924 3.1924 3.1933 3.1933 3.3960 3.3960 3.4012 3.4012 4.1578 4.1578 4.1725 4.1725 4.1743 4.1743 4.2213 4.2213 4.2955 4.2955 4.3097 4.3097 5.4362 5.4362 5.4390 5.4390 6.3587 6.3587 6.3615 6.3615 7.7794 7.7794 9.6411 9.6411 10.5121 10.5121 10.5238 10.5238 11.0506 11.0506 11.3229 11.3229 11.3323 11.3323 11.7629 11.7629 12.6619 12.6619 13.3836 13.3836 14.5759 14.5761 14.5831 14.5835 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 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 0.0000 0.1976 ( 7338 PWs) bands (ev): -64.7843 -64.7843 -64.7802 -64.7802 -51.1950 -51.1948 -51.1787 -51.1786 -51.1234 -51.1232 -51.1064 -51.1063 -45.3405 -45.3405 -45.3404 -45.3404 -22.8345 -22.8345 -22.8317 -22.8317 -15.7002 -15.7002 -15.6269 -15.6269 -12.6216 -12.6216 -12.4486 -12.4485 -11.4447 -11.4447 -11.4408 -11.4408 -11.4393 -11.4392 -11.4354 -11.4352 -6.6076 -6.6045 -6.6039 -6.6007 -6.3996 -6.3966 -6.3955 -6.3924 -6.1408 -6.1405 -6.1370 -6.1367 -3.0019 -3.0017 -2.9837 -2.9831 -2.9780 -2.9773 -2.9582 -2.9578 -1.5539 -1.5537 -1.2919 -1.2917 0.5511 0.5556 0.6476 0.6522 0.7649 0.7697 0.8664 0.8712 2.2842 2.2847 2.4037 2.4042 3.1946 3.1972 3.2792 3.2802 3.3028 3.3079 3.3759 3.3787 4.1313 4.1480 4.1694 4.1858 4.2046 4.2052 4.2347 4.2352 4.2443 4.2593 4.3650 4.3802 5.2536 5.2567 5.7384 5.7426 6.0873 6.0885 6.5631 6.5634 8.2795 8.2807 9.3067 9.3076 10.2339 10.2506 10.6753 10.6903 10.7659 10.7661 11.1699 11.1760 11.2685 11.2685 11.5649 11.5701 13.2333 13.2343 13.5891 13.5891 14.4987 14.5101 14.5315 14.5455 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 7331 PWs) bands (ev): -64.7832 -64.7832 -64.7799 -64.7799 -51.1836 -51.1836 -51.1774 -51.1774 -51.1111 -51.1111 -51.1050 -51.1050 -45.3408 -45.3408 -45.3401 -45.3401 -22.8341 -22.8341 -22.8287 -22.8287 -15.7338 -15.7337 -15.5958 -15.5957 -12.6435 -12.6430 -12.3216 -12.3211 -11.5192 -11.5188 -11.5034 -11.5025 -11.4526 -11.4526 -11.4465 -11.4464 -6.6035 -6.6030 -6.5933 -6.5916 -6.3936 -6.3936 -6.3832 -6.3830 -6.1481 -6.1476 -6.1342 -6.1320 -3.0249 -3.0248 -3.0062 -3.0062 -2.9431 -2.9431 -2.9239 -2.9237 -1.5631 -1.5628 -1.0653 -1.0640 0.5241 0.5243 0.6926 0.6930 0.7531 0.7544 0.9144 0.9157 2.3127 2.3153 2.5865 2.5888 3.0933 3.0952 3.1852 3.1872 3.2827 3.2862 3.4260 3.4300 3.8115 3.8152 3.9682 3.9740 4.1271 4.1277 4.2510 4.2552 4.3569 4.3637 4.4171 4.4203 5.4291 5.4304 5.4752 5.4765 6.2602 6.2611 6.3680 6.3692 8.0026 8.0053 9.7026 9.7036 10.3564 10.3572 10.5662 10.5710 10.7853 10.7875 11.5485 11.5530 11.7405 11.7420 12.3238 12.3248 12.9155 12.9175 13.5475 13.5501 13.9602 13.9624 14.0655 14.0669 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1976 ( 7366 PWs) bands (ev): -64.7850 -64.7850 -64.7823 -64.7823 -51.1901 -51.1900 -51.1862 -51.1862 -51.1181 -51.1180 -51.1141 -51.1140 -45.3417 -45.3417 -45.3411 -45.3411 -22.8327 -22.8327 -22.8301 -22.8301 -15.7041 -15.7041 -15.6336 -15.6336 -12.5633 -12.5627 -12.4029 -12.4024 -11.5142 -11.5135 -11.5065 -11.5056 -11.4512 -11.4508 -11.4482 -11.4478 -6.6016 -6.5995 -6.5965 -6.5939 -6.3923 -6.3899 -6.3871 -6.3845 -6.1432 -6.1430 -6.1364 -6.1350 -3.0098 -3.0092 -2.9921 -2.9910 -2.9743 -2.9737 -2.9568 -2.9566 -1.4379 -1.4376 -1.1887 -1.1877 0.5433 0.5460 0.6405 0.6430 0.8040 0.8067 0.9029 0.9055 2.3490 2.3515 2.4781 2.4803 3.1111 3.1132 3.1921 3.1948 3.2764 3.2801 3.3758 3.3797 3.8372 3.8434 3.9069 3.9143 4.1591 4.1642 4.2402 4.2460 4.3850 4.3908 4.4176 4.4212 5.3150 5.3173 5.7804 5.7838 6.0561 6.0585 6.4775 6.4790 8.4130 8.4147 9.2815 9.2838 10.1836 10.1941 10.5923 10.5952 10.9888 10.9934 11.0877 11.0926 11.8557 11.8596 11.9706 11.9730 13.4269 13.4283 13.7104 13.7126 14.0187 14.0216 14.1507 14.1536 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 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 0.3849-0.0000 ( 7316 PWs) bands (ev): -64.7831 -64.7831 -64.7811 -64.7811 -51.1773 -51.1773 -51.1702 -51.1702 -51.1013 -51.1013 -51.0976 -51.0976 -45.3406 -45.3405 -45.3399 -45.3399 -22.8305 -22.8305 -22.8254 -22.8254 -15.7162 -15.7161 -15.6271 -15.6270 -12.4699 -12.4690 -12.2168 -12.2163 -11.7131 -11.7127 -11.6556 -11.6543 -11.4777 -11.4777 -11.4602 -11.4601 -6.5964 -6.5959 -6.5782 -6.5764 -6.3819 -6.3817 -6.3629 -6.3625 -6.1553 -6.1547 -6.1275 -6.1253 -3.0173 -3.0172 -2.9877 -2.9877 -2.9467 -2.9466 -2.9256 -2.9253 -1.2572 -1.2569 -0.8258 -0.8242 0.3070 0.3074 0.5346 0.5355 0.9659 0.9668 1.1396 1.1410 2.4206 2.4258 2.7579 2.7635 2.8895 2.8904 2.9442 2.9486 3.2520 3.2603 3.3672 3.3775 3.4725 3.4749 3.6609 3.6644 3.9533 3.9568 4.1169 4.1214 4.5452 4.5466 4.5492 4.5507 5.4263 5.4276 5.5651 5.5672 6.0444 6.0464 6.3871 6.3883 8.5221 8.5257 9.8364 9.8376 10.1616 10.1665 10.2748 10.2757 10.9435 10.9469 11.6954 11.6998 12.4199 12.4219 12.8404 12.8408 13.1535 13.1545 13.3821 13.3830 13.8444 13.8466 13.9540 13.9574 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9862 0.9850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1976 ( 7324 PWs) bands (ev): -64.7842 -64.7842 -64.7827 -64.7827 -51.1740 -51.1740 -51.1710 -51.1709 -51.1014 -51.1013 -51.0983 -51.0982 -45.3407 -45.3407 -45.3404 -45.3404 -22.8292 -22.8292 -22.8267 -22.8267 -15.6943 -15.6942 -15.6507 -15.6506 -12.4103 -12.4095 -12.2848 -12.2842 -11.6937 -11.6930 -11.6660 -11.6649 -11.4734 -11.4732 -11.4646 -11.4645 -6.5917 -6.5911 -6.5825 -6.5814 -6.3775 -6.3768 -6.3677 -6.3674 -6.1475 -6.1473 -6.1338 -6.1323 -2.9966 -2.9956 -2.9834 -2.9820 -2.9586 -2.9585 -2.9474 -2.9470 -1.1503 -1.1500 -0.9360 -0.9348 0.3769 0.3774 0.4913 0.4922 1.0061 1.0063 1.0967 1.0978 2.4802 2.4853 2.6480 2.6532 2.8912 2.8926 2.9170 2.9196 3.2792 3.2872 3.3535 3.3643 3.4733 3.4761 3.5880 3.5921 3.9897 3.9947 4.0755 4.0810 4.5471 4.5495 4.5506 4.5522 5.4754 5.4775 5.8615 5.8629 5.9972 5.9987 6.3005 6.3028 8.6774 8.6785 9.2856 9.2872 10.2401 10.2435 10.5398 10.5409 11.0824 11.0840 11.3216 11.3246 12.4594 12.4606 12.7307 12.7331 13.2018 13.2031 13.3740 13.3752 13.8973 13.8989 14.1190 14.1213 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 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 ( 7296 PWs) bands (ev): -64.7818 -64.7818 -64.7797 -64.7797 -51.1728 -51.1728 -51.1682 -51.1682 -51.1004 -51.1004 -51.0947 -51.0947 -45.3406 -45.3406 -45.3392 -45.3392 -22.8287 -22.8287 -22.8238 -22.8238 -15.6982 -15.6982 -15.6492 -15.6492 -12.3248 -12.3248 -12.1532 -12.1532 -11.8431 -11.8431 -11.7663 -11.7663 -11.4900 -11.4900 -11.4670 -11.4670 -6.5931 -6.5931 -6.5706 -6.5706 -6.3752 -6.3752 -6.3525 -6.3525 -6.1581 -6.1581 -6.1230 -6.1230 -3.0057 -3.0057 -2.9963 -2.9963 -2.9501 -2.9501 -2.9248 -2.9248 -1.0403 -1.0403 -0.6834 -0.6834 0.1562 0.1562 0.4260 0.4260 1.0860 1.0860 1.2587 1.2587 2.4619 2.4619 2.6621 2.6621 2.8690 2.8690 2.9253 2.9253 3.1562 3.1562 3.2023 3.2023 3.6167 3.6167 3.6434 3.6434 3.7482 3.7482 3.9946 3.9946 4.5932 4.5932 4.6349 4.6349 5.4297 5.4297 5.6478 5.6478 5.9043 5.9043 6.3997 6.3997 8.9240 8.9240 9.7761 9.7761 9.9534 9.9534 10.2912 10.2912 11.1448 11.1448 11.6494 11.6494 12.0732 12.0732 12.8098 12.8098 13.4396 13.4396 13.5566 13.5566 14.1445 14.1445 14.1829 14.1831 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1976 ( 7336 PWs) bands (ev): -64.7854 -64.7854 -64.7850 -64.7850 -51.1747 -51.1747 -51.1706 -51.1706 -51.1023 -51.1022 -51.0978 -51.0978 -45.3411 -45.3410 -45.3409 -45.3409 -22.8275 -22.8275 -22.8250 -22.8250 -15.6916 -15.6916 -15.6637 -15.6637 -12.2871 -12.2871 -12.2033 -12.2032 -11.8169 -11.8169 -11.7801 -11.7801 -11.4843 -11.4842 -11.4728 -11.4727 -6.5884 -6.5866 -6.5768 -6.5757 -6.3707 -6.3687 -6.3590 -6.3577 -6.1493 -6.1491 -6.1318 -6.1316 -3.0004 -2.9995 -2.9821 -2.9812 -2.9664 -2.9655 -2.9480 -2.9471 -0.9529 -0.9526 -0.7771 -0.7769 0.2441 0.2443 0.3798 0.3798 1.1214 1.1218 1.2107 1.2110 2.5350 2.5355 2.6827 2.6828 2.8073 2.8074 2.8335 2.8341 3.1261 3.1293 3.1457 3.1490 3.6521 3.6545 3.6665 3.6675 3.7761 3.7769 3.8890 3.8893 4.6034 4.6035 4.6242 4.6242 5.6149 5.6158 5.7964 5.7970 6.0521 6.0524 6.1778 6.1779 8.8148 8.8159 9.3154 9.3154 10.3786 10.3799 10.4847 10.4863 11.1323 11.1349 11.3695 11.3705 12.2206 12.2226 12.5685 12.5697 13.5652 13.5655 13.6413 13.6415 13.9040 13.9040 14.0296 14.0296 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 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 = 0.1667 0.2887-0.0000 ( 7321 PWs) bands (ev): -64.7821 -64.7821 -64.7810 -64.7809 -51.1805 -51.1805 -51.1681 -51.1681 -51.1080 -51.1080 -51.0951 -51.0951 -45.3406 -45.3406 -45.3403 -45.3403 -22.8314 -22.8314 -22.8263 -22.8263 -15.7222 -15.7221 -15.6179 -15.6177 -12.5221 -12.5212 -12.2471 -12.2465 -11.6527 -11.6523 -11.6098 -11.6085 -11.4738 -11.4737 -11.4618 -11.4616 -6.6042 -6.6030 -6.5756 -6.5729 -6.3930 -6.3928 -6.3609 -6.3605 -6.1535 -6.1529 -6.1294 -6.1268 -3.0191 -3.0191 -2.9940 -2.9940 -2.9418 -2.9416 -2.9258 -2.9255 -1.3394 -1.3390 -0.8836 -0.8819 0.3442 0.3444 0.5802 0.5815 0.8901 0.8904 1.1074 1.1082 2.4011 2.4064 2.7107 2.7154 2.9224 2.9260 2.9800 2.9808 3.3022 3.3077 3.4350 3.4382 3.5103 3.5161 3.6890 3.6947 4.0686 4.0696 4.2113 4.2147 4.4490 4.4550 4.4777 4.4819 5.4237 5.4257 5.5391 5.5407 6.0922 6.0938 6.3976 6.3993 8.3710 8.3746 9.7974 9.7983 10.2141 10.2189 10.4634 10.4641 10.7531 10.7579 11.6124 11.6184 12.4328 12.4337 12.9666 12.9680 13.0299 13.0313 13.2583 13.2593 13.6886 13.6903 13.9515 13.9535 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1976 ( 7327 PWs) bands (ev): -64.7843 -64.7843 -64.7829 -64.7829 -51.1761 -51.1761 -51.1731 -51.1731 -51.1037 -51.1037 -51.1005 -51.1005 -45.3407 -45.3407 -45.3403 -45.3403 -22.8301 -22.8301 -22.8275 -22.8275 -15.6971 -15.6970 -15.6458 -15.6458 -12.4560 -12.4552 -12.3192 -12.3185 -11.6382 -11.6375 -11.6175 -11.6163 -11.4709 -11.4706 -11.4647 -11.4645 -6.6021 -6.6015 -6.5768 -6.5754 -6.3915 -6.3912 -6.3626 -6.3623 -6.1465 -6.1463 -6.1345 -6.1328 -3.0005 -2.9995 -2.9872 -2.9858 -2.9586 -2.9584 -2.9446 -2.9443 -1.2260 -1.2257 -0.9990 -0.9976 0.4072 0.4078 0.5234 0.5245 0.9503 0.9509 1.0602 1.0610 2.4514 2.4562 2.6015 2.6058 2.9305 2.9334 2.9618 2.9634 3.3387 3.3444 3.4111 3.4170 3.5129 3.5172 3.6043 3.6095 4.1036 4.1060 4.1790 4.1825 4.4651 4.4705 4.4788 4.4834 5.4278 5.4300 5.8523 5.8556 5.9971 6.0008 6.3537 6.3558 8.6195 8.6209 9.2791 9.2814 10.2164 10.2227 10.5134 10.5152 11.0871 11.0904 11.2402 11.2430 12.4283 12.4300 12.6220 12.6251 13.2729 13.2750 13.3236 13.3255 13.8092 13.8108 14.0504 14.0529 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 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 = 0.1667 0.4811-0.0000 ( 7340 PWs) bands (ev): -64.7825 -64.7825 -64.7816 -64.7816 -51.1851 -51.1851 -51.1691 -51.1691 -51.1129 -51.1129 -51.0960 -51.0960 -45.3416 -45.3416 -45.3407 -45.3407 -22.8287 -22.8287 -22.8238 -22.8238 -15.7045 -15.7044 -15.6538 -15.6536 -12.3332 -12.3322 -12.1538 -12.1534 -11.8270 -11.8266 -11.7583 -11.7570 -11.4983 -11.4982 -11.4768 -11.4767 -6.6076 -6.6058 -6.5555 -6.5523 -6.3953 -6.3950 -6.3362 -6.3357 -6.1578 -6.1575 -6.1238 -6.1223 -3.0098 -3.0098 -3.0006 -3.0006 -2.9687 -2.9686 -2.9330 -2.9328 -1.0031 -1.0027 -0.6436 -0.6424 0.0870 0.0876 0.3599 0.3611 1.0634 1.0640 1.3044 1.3047 2.5078 2.5129 2.6140 2.6173 2.7592 2.7646 2.9297 2.9388 3.0950 3.0958 3.2907 3.2976 3.5868 3.5930 3.7531 3.7589 3.9270 3.9315 4.0413 4.0478 4.4864 4.4901 4.5164 4.5193 5.4318 5.4332 5.6376 5.6384 5.8891 5.8897 6.4374 6.4386 8.8980 8.9012 9.8083 9.8122 9.9599 9.9613 10.4273 10.4294 10.9698 10.9737 11.3936 11.3993 12.2925 12.2939 12.6058 12.6065 13.4463 13.4465 13.6978 13.6990 14.0231 14.0251 14.2226 14.2250 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9976 0.0081 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1976 ( 7326 PWs) bands (ev): -64.7843 -64.7843 -64.7836 -64.7836 -51.1794 -51.1794 -51.1672 -51.1672 -51.1067 -51.1067 -51.0948 -51.0948 -45.3407 -45.3407 -45.3404 -45.3404 -22.8275 -22.8275 -22.8250 -22.8250 -15.6894 -15.6893 -15.6650 -15.6649 -12.2939 -12.2930 -12.2058 -12.2054 -11.8020 -11.8016 -11.7696 -11.7685 -11.4930 -11.4929 -11.4822 -11.4820 -6.6060 -6.6046 -6.5563 -6.5546 -6.3946 -6.3935 -6.3376 -6.3373 -6.1493 -6.1490 -6.1318 -6.1308 -2.9955 -2.9951 -2.9841 -2.9834 -2.9729 -2.9728 -2.9458 -2.9456 -0.9142 -0.9137 -0.7364 -0.7355 0.1705 0.1709 0.3062 0.3072 1.1222 1.1226 1.2437 1.2439 2.5697 2.5760 2.6591 2.6624 2.7169 2.7219 2.8089 2.8195 3.1040 3.1062 3.1984 3.2032 3.6242 3.6308 3.7123 3.7191 3.9498 3.9548 3.9996 4.0061 4.5005 4.5039 4.5159 4.5193 5.5971 5.5994 5.8477 5.8499 5.9581 5.9600 6.2333 6.2347 8.8588 8.8598 9.3285 9.3292 10.2965 10.2975 10.5225 10.5237 11.0717 11.0762 11.2992 11.3050 12.3396 12.3412 12.4761 12.4773 13.4489 13.4508 13.5756 13.5763 13.9084 13.9110 14.1624 14.1655 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 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 = 0.3333 0.5774-0.0000 ( 7314 PWs) bands (ev): -64.7811 -64.7811 -64.7811 -64.7811 -51.1823 -51.1823 -51.1586 -51.1586 -51.1101 -51.1101 -51.0849 -51.0849 -45.3405 -45.3404 -45.3403 -45.3403 -22.8278 -22.8278 -22.8230 -22.8230 -15.6786 -15.6785 -15.6785 -15.6784 -12.1818 -12.1799 -12.1796 -12.1796 -11.8571 -11.8548 -11.8527 -11.8527 -11.5158 -11.5158 -11.4879 -11.4879 -6.6141 -6.6141 -6.5374 -6.5374 -6.4069 -6.4069 -6.3203 -6.3202 -6.1586 -6.1586 -6.1213 -6.1213 -2.9986 -2.9986 -2.9933 -2.9933 -2.9737 -2.9735 -2.9209 -2.9209 -0.6579 -0.6565 -0.6548 -0.6548 0.0497 0.0525 0.0549 0.0549 1.1163 1.1163 1.3906 1.3906 2.4581 2.4581 2.7039 2.7074 2.7074 2.7129 2.7163 2.7163 3.1645 3.1691 3.1691 3.1747 3.7631 3.7631 3.9828 3.9828 3.9830 3.9837 3.9918 3.9918 4.3499 4.3520 4.3548 4.3548 5.4467 5.4467 5.7369 5.7390 5.7390 5.7391 6.4807 6.4807 9.3690 9.3724 9.3724 9.3742 10.0657 10.0657 10.8235 10.8235 10.8627 10.8627 10.8676 10.8712 12.2932 12.2945 12.2954 12.2954 13.9011 13.9018 13.9019 13.9054 14.0494 14.0495 14.2825 14.2850 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 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 = 0.3333 0.5774 0.1976 ( 7344 PWs) bands (ev): -64.7851 -64.7851 -64.7851 -64.7851 -51.1866 -51.1865 -51.1649 -51.1649 -51.1145 -51.1145 -51.0917 -51.0917 -45.3413 -45.3413 -45.3412 -45.3412 -22.8266 -22.8266 -22.8242 -22.8242 -15.6818 -15.6817 -15.6817 -15.6816 -12.1849 -12.1838 -12.1835 -12.1828 -11.8531 -11.8516 -11.8495 -11.8486 -11.5089 -11.5089 -11.4948 -11.4948 -6.6141 -6.6129 -6.5387 -6.5385 -6.4072 -6.4059 -6.3214 -6.3212 -6.1500 -6.1499 -6.1301 -6.1301 -3.0046 -3.0040 -2.9883 -2.9880 -2.9847 -2.9840 -2.9492 -2.9490 -0.6493 -0.6470 -0.6194 -0.6175 0.0243 0.0284 0.0573 0.0609 1.1835 1.1838 1.3208 1.3213 2.5189 2.5198 2.6478 2.6484 2.7423 2.7428 2.7702 2.7717 3.0341 3.0362 3.0447 3.0464 3.7972 3.7984 3.9011 3.9024 3.9956 4.0019 4.0092 4.0150 4.3654 4.3690 4.3691 4.3728 5.7206 5.7209 5.7808 5.7819 5.9055 5.9059 6.2280 6.2284 9.0034 9.0046 9.3637 9.3645 10.2585 10.2601 10.6345 10.6361 10.8972 10.9038 11.2286 11.2360 12.2126 12.2140 12.3440 12.3446 13.5593 13.5595 13.6843 13.6889 14.0334 14.0337 14.1581 14.1614 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 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 =-0.1667 0.4811-0.0000 ( 7340 PWs) bands (ev): -64.7827 -64.7827 -64.7811 -64.7811 -51.1837 -51.1837 -51.1744 -51.1744 -51.1110 -51.1110 -51.1005 -51.1005 -45.3415 -45.3415 -45.3405 -45.3405 -22.8287 -22.8287 -22.8238 -22.8238 -15.7029 -15.7028 -15.6537 -15.6536 -12.3332 -12.3322 -12.1537 -12.1533 -11.8271 -11.8267 -11.7581 -11.7569 -11.4984 -11.4983 -11.4767 -11.4767 -6.6077 -6.6055 -6.5551 -6.5529 -6.3953 -6.3948 -6.3362 -6.3359 -6.1579 -6.1575 -6.1236 -6.1224 -3.0170 -3.0170 -2.9979 -2.9979 -2.9622 -2.9621 -2.9350 -2.9348 -1.0031 -1.0027 -0.6434 -0.6422 0.0859 0.0866 0.3616 0.3629 1.0615 1.0619 1.3059 1.3066 2.5044 2.5088 2.6038 2.6058 2.7963 2.8010 2.9163 2.9215 3.0558 3.0575 3.3434 3.3484 3.5799 3.5840 3.7422 3.7488 3.9011 3.9032 4.0725 4.0743 4.4834 4.4877 4.5154 4.5175 5.4349 5.4360 5.6333 5.6352 5.8901 5.8924 6.4366 6.4379 8.8980 8.9010 9.8117 9.8152 9.9637 9.9651 10.4163 10.4185 10.9509 10.9552 11.4300 11.4353 12.2706 12.2713 12.6160 12.6174 13.4574 13.4584 13.7090 13.7111 14.0687 14.0706 14.2012 14.2026 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9971 0.0061 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1976 ( 7326 PWs) bands (ev): -64.7844 -64.7844 -64.7837 -64.7836 -51.1770 -51.1770 -51.1678 -51.1678 -51.1040 -51.1039 -51.0943 -51.0943 -45.3408 -45.3408 -45.3405 -45.3405 -22.8275 -22.8275 -22.8250 -22.8250 -15.6900 -15.6899 -15.6657 -15.6657 -12.2939 -12.2931 -12.2059 -12.2054 -11.8020 -11.8017 -11.7694 -11.7685 -11.4930 -11.4930 -11.4821 -11.4820 -6.6060 -6.6045 -6.5561 -6.5550 -6.3945 -6.3934 -6.3377 -6.3374 -6.1493 -6.1490 -6.1317 -6.1309 -2.9995 -2.9989 -2.9874 -2.9863 -2.9676 -2.9671 -2.9464 -2.9463 -0.9142 -0.9137 -0.7363 -0.7354 0.1700 0.1705 0.3069 0.3079 1.1214 1.1217 1.2444 1.2449 2.5641 2.5671 2.6455 2.6480 2.7523 2.7591 2.7975 2.8028 3.0865 3.0891 3.2208 3.2248 3.6236 3.6286 3.7062 3.7123 3.9393 3.9423 4.0160 4.0191 4.5011 4.5046 4.5139 4.5167 5.5979 5.6004 5.8450 5.8471 5.9607 5.9629 6.2323 6.2340 8.8594 8.8603 9.3279 9.3284 10.3061 10.3075 10.5089 10.5098 11.0718 11.0763 11.3005 11.3061 12.3548 12.3554 12.4791 12.4804 13.4250 13.4266 13.5845 13.5856 13.9193 13.9218 14.1737 14.1769 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 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 9.8945 ev ! total energy = -335.18013808 Ry Harris-Foulkes estimate = -335.18013809 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -690.70881955 Ry hartree contribution = 393.24310606 Ry xc contribution = -152.94384991 Ry ewald contribution = 115.22945102 Ry smearing contrib. (-TS) = -0.00002570 Ry convergence has been achieved in 21 iterations Writing output data file KAlSiO6.save init_run : 8.67s CPU 4.58s WALL ( 1 calls) electrons : 332.69s CPU 207.05s WALL ( 1 calls) Called by init_run: wfcinit : 6.66s CPU 3.43s WALL ( 1 calls) potinit : 0.36s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 266.21s CPU 171.00s WALL ( 21 calls) sum_band : 53.42s CPU 28.50s WALL ( 21 calls) v_of_rho : 0.37s CPU 0.20s WALL ( 22 calls) v_h : 0.00s CPU 0.01s WALL ( 22 calls) v_xc : 0.37s CPU 0.19s WALL ( 22 calls) newd : 12.22s CPU 7.10s WALL ( 22 calls) mix_rho : 0.50s CPU 0.28s WALL ( 21 calls) Called by c_bands: init_us_2 : 1.02s CPU 0.53s WALL ( 688 calls) cegterg : 253.99s CPU 164.60s WALL ( 336 calls) Called by sum_band: sum_band:bec : 9.68s CPU 4.93s WALL ( 336 calls) addusdens : 6.33s CPU 3.84s WALL ( 21 calls) Called by *egterg: h_psi : 152.79s CPU 87.91s WALL ( 1458 calls) s_psi : 21.90s CPU 12.86s WALL ( 1458 calls) g_psi : 0.32s CPU 0.19s WALL ( 1106 calls) cdiaghg : 49.84s CPU 42.47s WALL ( 1442 calls) cegterg:over : 10.48s CPU 7.95s WALL ( 1106 calls) cegterg:upda : 9.99s CPU 6.70s WALL ( 1106 calls) cegterg:last : 3.19s CPU 2.94s WALL ( 375 calls) cdiaghg:chol : 3.03s CPU 2.62s WALL ( 1442 calls) cdiaghg:inve : 2.24s CPU 1.93s WALL ( 1442 calls) cdiaghg:para : 3.91s CPU 3.55s WALL ( 2884 calls) Called by h_psi: h_psi:vloc : 104.70s CPU 59.74s WALL ( 1458 calls) h_psi:vnl : 47.51s CPU 27.82s WALL ( 1458 calls) add_vuspsi : 26.00s CPU 15.12s WALL ( 1458 calls) General routines calbec : 31.14s CPU 17.64s WALL ( 1794 calls) fft : 1.18s CPU 0.66s WALL ( 666 calls) ffts : 0.19s CPU 0.09s WALL ( 172 calls) fftw : 119.30s CPU 66.91s WALL ( 550048 calls) interpolate : 0.34s CPU 0.18s WALL ( 172 calls) Parallel routines fft_scatter : 52.24s CPU 30.16s WALL ( 550886 calls) PWSCF : 5m47.01s CPU 3m38.56s WALL This run was terminated on: 5:45:54 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=