Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:46: 3 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 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 28 16 4 2244 978 141 Max 29 17 6 2254 1009 155 Sum 2029 1159 337 161783 71473 10537 bravais-lattice index = 14 lattice parameter (alat) = 9.5242 a.u. unit-cell volume = 1642.3326 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 9.524219 celldm(2)= 1.000000 celldm(3)= 2.195040 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 2.195040 ) 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 0.455573 ) 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 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. # 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 O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops. (no inversion) found ( 8 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7316799 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7316799 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7316799 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7316799 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7316799 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7316799 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7316799 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7316799 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1518575), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1518575), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1518575), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1518575), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1518575), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 161783 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 71473 G-vectors FFT dimensions: ( 45, 45, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 264, 116) NL pseudopotentials 0.75 Mb ( 132, 372) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2251) G-vector shells 0.01 Mb ( 1099) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.87 Mb ( 264, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.32 Mb ( 372, 2, 116) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.99272, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 29.4 secs total energy = -437.48990137 Ry Harris-Foulkes estimate = -445.27648406 Ry estimated scf accuracy < 9.83174023 Ry iteration # 2 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 58.2 secs total energy = -437.53165580 Ry Harris-Foulkes estimate = -453.77579233 Ry estimated scf accuracy < 47.02050153 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 79.9 secs total energy = -442.38715968 Ry Harris-Foulkes estimate = -442.56609160 Ry estimated scf accuracy < 0.70636163 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-04, avg # of iterations = 6.3 total cpu time spent up to now is 110.3 secs total energy = -442.77239959 Ry Harris-Foulkes estimate = -442.81716737 Ry estimated scf accuracy < 0.15022642 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 2.4 total cpu time spent up to now is 125.6 secs total energy = -442.77817747 Ry Harris-Foulkes estimate = -442.81453527 Ry estimated scf accuracy < 0.16523109 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 1.0 total cpu time spent up to now is 138.6 secs total energy = -442.80055106 Ry Harris-Foulkes estimate = -442.80881299 Ry estimated scf accuracy < 0.08427218 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-05, avg # of iterations = 2.0 total cpu time spent up to now is 153.4 secs total energy = -442.80392571 Ry Harris-Foulkes estimate = -442.80483678 Ry estimated scf accuracy < 0.00642716 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-06, avg # of iterations = 5.8 total cpu time spent up to now is 180.8 secs total energy = -442.80588827 Ry Harris-Foulkes estimate = -442.80599908 Ry estimated scf accuracy < 0.00057980 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-07, avg # of iterations = 3.0 total cpu time spent up to now is 197.8 secs total energy = -442.80600417 Ry Harris-Foulkes estimate = -442.80604846 Ry estimated scf accuracy < 0.00020241 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-07, avg # of iterations = 3.3 total cpu time spent up to now is 215.0 secs total energy = -442.80601490 Ry Harris-Foulkes estimate = -442.80602446 Ry estimated scf accuracy < 0.00003938 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-08, avg # of iterations = 5.0 total cpu time spent up to now is 238.0 secs total energy = -442.80602696 Ry Harris-Foulkes estimate = -442.80602825 Ry estimated scf accuracy < 0.00000900 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-09, avg # of iterations = 2.7 total cpu time spent up to now is 257.6 secs total energy = -442.80602499 Ry Harris-Foulkes estimate = -442.80602779 Ry estimated scf accuracy < 0.00001086 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-09, avg # of iterations = 1.6 total cpu time spent up to now is 270.8 secs total energy = -442.80602554 Ry Harris-Foulkes estimate = -442.80602570 Ry estimated scf accuracy < 0.00000070 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-10, avg # of iterations = 4.4 total cpu time spent up to now is 299.0 secs total energy = -442.80602590 Ry Harris-Foulkes estimate = -442.80602596 Ry estimated scf accuracy < 0.00000015 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 1.1 total cpu time spent up to now is 313.1 secs total energy = -442.80602590 Ry Harris-Foulkes estimate = -442.80602591 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 1.2 total cpu time spent up to now is 327.5 secs total energy = -442.80602589 Ry Harris-Foulkes estimate = -442.80602590 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-11, avg # of iterations = 3.6 total cpu time spent up to now is 350.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8919 PWs) bands (ev): -16.3724 -16.3724 -15.7949 -15.7949 -15.7949 -15.7949 -14.7695 -14.7695 -14.7660 -14.7660 -14.7288 -14.7288 -14.4057 -14.4057 -14.4057 -14.4057 -13.5747 -13.5747 -13.5341 -13.5341 -13.5097 -13.5097 -13.5057 -13.5057 -6.6466 -6.6466 -6.6465 -6.6465 -6.5249 -6.5249 -2.8369 -2.8369 -1.9372 -1.9372 -1.9320 -1.9320 -1.9273 -1.9273 -1.7000 -1.7000 -1.6989 -1.6989 -1.3014 -1.3014 -1.1647 -1.1647 -1.1627 -1.1627 -0.9042 -0.9042 -0.9005 -0.9005 -0.4711 -0.4711 -0.3252 -0.3252 -0.0573 -0.0573 -0.0526 -0.0526 0.0863 0.0863 0.0864 0.0864 0.1888 0.1888 0.3422 0.3422 1.0086 1.0086 1.0230 1.0230 1.4165 1.4165 1.4225 1.4225 1.6626 1.6626 1.6692 1.6692 1.7294 1.7294 1.8913 1.8913 2.3051 2.3051 2.3447 2.3447 2.3448 2.3448 2.4400 2.4400 2.4482 2.4482 2.6150 2.6150 2.8025 2.8025 2.9471 2.9471 2.9509 2.9509 3.1142 3.1142 3.1178 3.1178 3.4540 3.4540 3.4612 3.4612 3.5188 3.5188 4.2515 4.2515 4.3227 4.3227 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 0.6585 0.6585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1519 ( 8968 PWs) bands (ev): -16.3056 -16.3056 -16.1089 -16.1089 -15.3901 -15.3900 -14.8906 -14.8906 -14.7794 -14.7781 -14.7525 -14.7485 -14.7364 -14.7337 -13.9640 -13.9639 -13.6491 -13.6490 -13.5660 -13.5625 -13.5404 -13.5352 -13.4893 -13.4876 -6.6839 -6.6838 -6.5901 -6.5899 -6.5426 -6.5425 -2.6942 -2.6941 -2.2767 -2.2763 -2.1492 -2.1475 -1.8352 -1.8348 -1.6535 -1.6489 -1.5557 -1.5553 -1.2496 -1.2491 -1.1883 -1.1874 -1.0478 -1.0472 -0.8184 -0.8174 -0.7974 -0.7923 -0.4066 -0.4050 -0.3035 -0.3006 -0.2996 -0.2928 -0.1864 -0.1853 -0.0401 -0.0379 0.2095 0.2134 0.3021 0.3029 0.4777 0.4875 0.8115 0.8131 1.1944 1.2021 1.2884 1.2912 1.3231 1.3261 1.5908 1.5935 1.6154 1.6172 1.6920 1.6950 2.0522 2.0599 2.0860 2.0917 2.2598 2.2621 2.2682 2.2749 2.5646 2.5685 2.6233 2.6286 2.7044 2.7075 2.8252 2.8302 2.8449 2.8500 2.9342 2.9365 3.2078 3.2090 3.3258 3.3297 3.3521 3.3540 3.4429 3.4462 3.7292 3.7347 3.9970 3.9977 4.2354 4.2390 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 0.9996 0.9995 0.2660 0.2003 0.0786 0.0553 0.0001 0.0001 0.0000 0.0000 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 0.2309-0.0000 ( 8942 PWs) bands (ev): -16.3052 -16.3052 -15.7999 -15.7997 -15.7483 -15.7479 -14.8390 -14.8387 -14.8213 -14.8193 -14.7605 -14.7596 -14.4004 -14.3980 -14.3092 -14.3082 -13.5877 -13.5874 -13.5804 -13.5783 -13.5390 -13.5365 -13.5101 -13.5086 -6.7350 -6.7350 -6.6847 -6.6847 -6.6040 -6.6040 -2.7827 -2.7827 -1.9733 -1.9722 -1.9660 -1.9645 -1.8741 -1.8737 -1.7474 -1.7470 -1.6719 -1.6715 -1.3154 -1.3149 -1.1906 -1.1876 -1.1303 -1.1286 -0.7929 -0.7912 -0.7467 -0.7405 -0.5050 -0.5042 -0.2088 -0.2073 -0.0268 -0.0235 0.0295 0.0327 0.0945 0.0961 0.2993 0.3011 0.3938 0.3987 0.4514 0.4585 0.9053 0.9083 0.9806 0.9848 1.4128 1.4156 1.4313 1.4332 1.5211 1.5218 1.5965 1.5979 1.7200 1.7225 1.9224 1.9230 2.1587 2.1594 2.2476 2.2531 2.2666 2.2702 2.5047 2.5114 2.5379 2.5428 2.6435 2.6532 2.8008 2.8042 2.8286 2.8427 2.9028 2.9065 3.3158 3.3191 3.3223 3.3272 3.4263 3.4270 3.4965 3.4979 3.5816 3.5932 4.0506 4.0544 4.1158 4.1440 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 0.6855 0.6292 0.2206 0.0910 0.0012 0.0009 0.0000 0.0000 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 0.2309 0.1519 ( 8961 PWs) bands (ev): -16.2447 -16.2447 -16.0578 -16.0577 -15.4329 -15.4327 -14.9670 -14.9666 -14.8162 -14.8142 -14.7573 -14.7564 -14.6205 -14.6197 -13.9867 -13.9861 -13.7033 -13.7011 -13.5695 -13.5654 -13.5412 -13.5367 -13.5071 -13.5039 -6.7469 -6.7469 -6.6578 -6.6576 -6.6166 -6.6165 -2.6667 -2.6665 -2.2879 -2.2877 -2.1305 -2.1279 -1.8576 -1.8569 -1.7512 -1.7476 -1.4065 -1.4060 -1.3109 -1.3077 -1.0728 -1.0716 -0.9571 -0.9557 -0.9090 -0.9050 -0.6632 -0.6572 -0.3778 -0.3728 -0.2562 -0.2504 -0.1283 -0.1228 -0.0156 -0.0147 0.1443 0.1455 0.2531 0.2607 0.3208 0.3261 0.5683 0.5723 0.6249 0.6296 0.9017 0.9078 1.3590 1.3611 1.4717 1.4758 1.5041 1.5092 1.5806 1.5856 1.8737 1.8750 1.9234 1.9255 2.0348 2.0366 2.2457 2.2508 2.3665 2.3734 2.4783 2.4827 2.6311 2.6395 2.6838 2.6902 2.7569 2.7644 2.8887 2.8964 2.9250 2.9300 3.3022 3.3047 3.3727 3.3771 3.4104 3.4149 3.5313 3.5456 3.6627 3.6653 3.8920 3.8951 4.1898 4.1914 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 0.9999 0.9999 0.9821 0.9693 0.0034 0.0019 0.0002 0.0002 0.0000 0.0000 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 0.4619-0.0000 ( 8930 PWs) bands (ev): -16.1571 -16.1571 -15.8482 -15.8481 -15.6592 -15.6589 -14.9508 -14.9508 -14.9174 -14.9163 -14.7760 -14.7757 -14.3921 -14.3907 -14.1468 -14.1461 -13.7575 -13.7571 -13.5847 -13.5829 -13.5480 -13.5459 -13.5118 -13.5109 -6.8766 -6.8766 -6.7502 -6.7502 -6.7262 -6.7262 -2.5778 -2.5777 -2.1139 -2.1137 -1.9990 -1.9989 -1.9354 -1.9346 -1.8098 -1.8094 -1.5696 -1.5695 -1.4719 -1.4718 -1.1096 -1.1075 -0.9114 -0.9101 -0.5143 -0.5104 -0.4839 -0.4805 -0.3834 -0.3829 -0.0694 -0.0684 0.1027 0.1037 0.3156 0.3190 0.3193 0.3224 0.3492 0.3504 0.4427 0.4460 0.5754 0.5767 0.7131 0.7136 0.8257 0.8272 1.1172 1.1191 1.2329 1.2369 1.5274 1.5277 1.5506 1.5535 1.6425 1.6426 1.9457 1.9463 1.9762 1.9788 2.2153 2.2184 2.2714 2.2747 2.3422 2.3429 2.6535 2.6553 2.8094 2.8108 2.8264 2.8327 2.9244 2.9250 3.0412 3.0468 3.1205 3.1221 3.3505 3.3538 3.5268 3.5276 3.5606 3.5615 3.8290 3.8480 3.8931 3.9070 4.0238 4.0506 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 0.5373 0.5118 0.2498 0.1725 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1519 ( 8932 PWs) bands (ev): -16.1371 -16.1370 -15.9186 -15.9186 -15.5906 -15.5903 -14.9830 -14.9817 -14.9064 -14.9045 -14.7729 -14.7724 -14.4339 -14.4321 -14.0740 -14.0736 -13.8011 -13.7982 -13.5693 -13.5655 -13.5399 -13.5387 -13.5269 -13.5244 -6.8750 -6.8750 -6.7492 -6.7492 -6.7245 -6.7245 -2.5857 -2.5852 -2.2959 -2.2953 -2.0591 -2.0570 -2.0016 -2.0003 -1.6968 -1.6953 -1.3779 -1.3762 -1.2956 -1.2945 -1.2746 -1.2739 -0.6604 -0.6582 -0.4630 -0.4617 -0.4481 -0.4457 -0.2499 -0.2482 -0.1850 -0.1821 0.0290 0.0301 0.1253 0.1292 0.2843 0.2858 0.3216 0.3239 0.4356 0.4433 0.4537 0.4608 0.6045 0.6072 0.7787 0.7853 1.1754 1.1764 1.1985 1.2034 1.4859 1.4900 1.5943 1.5958 1.6753 1.6776 1.8028 1.8063 2.1123 2.1166 2.1865 2.1875 2.3939 2.3990 2.4782 2.4797 2.5955 2.5988 2.8173 2.8205 2.8907 2.8981 2.9557 2.9577 3.0216 3.0254 3.2178 3.2257 3.4206 3.4277 3.4431 3.4475 3.5227 3.5301 3.7697 3.7908 3.8669 3.8714 4.0378 4.0482 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 0.3940 0.3380 0.0029 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 8936 PWs) bands (ev): -16.1908 -16.1908 -15.8399 -15.8397 -15.6720 -15.6715 -14.9388 -14.9385 -14.8624 -14.8607 -14.8015 -14.8010 -14.3987 -14.3960 -14.1768 -14.1752 -13.7201 -13.7191 -13.5819 -13.5789 -13.5482 -13.5448 -13.5126 -13.5110 -6.8265 -6.8264 -6.7662 -6.7661 -6.7029 -6.7028 -2.6487 -2.6486 -2.0676 -2.0667 -1.9361 -1.9361 -1.8920 -1.8907 -1.7843 -1.7837 -1.6116 -1.6113 -1.2030 -1.2028 -1.2021 -1.2011 -1.0550 -1.0531 -0.7759 -0.7750 -0.6477 -0.6445 -0.2421 -0.2419 -0.1649 -0.1632 0.1219 0.1254 0.1387 0.1390 0.2427 0.2461 0.3745 0.3751 0.5199 0.5200 0.5632 0.5654 0.7655 0.7665 0.8013 0.8021 1.2788 1.2840 1.3798 1.3804 1.4127 1.4136 1.4712 1.4750 1.8612 1.8631 1.8766 1.8788 2.0376 2.0425 2.1670 2.1670 2.2526 2.2624 2.4860 2.4894 2.4943 2.4987 2.7481 2.7605 2.7880 2.7946 2.9640 2.9644 3.0133 3.0169 3.2274 3.2360 3.3510 3.3521 3.4845 3.4886 3.5927 3.6066 3.7739 3.7938 3.8935 3.8938 4.0230 4.0520 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 0.9905 0.9768 0.8484 0.7745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.1519 ( 8935 PWs) bands (ev): -16.1541 -16.1540 -15.9664 -15.9663 -15.5390 -15.5387 -14.9904 -14.9893 -14.8630 -14.8606 -14.7972 -14.7962 -14.4736 -14.4719 -14.0382 -14.0373 -13.7918 -13.7884 -13.5691 -13.5649 -13.5402 -13.5382 -13.5226 -13.5201 -6.8263 -6.8262 -6.7618 -6.7617 -6.7035 -6.7034 -2.6261 -2.6257 -2.2740 -2.2735 -2.0481 -2.0454 -1.8918 -1.8904 -1.7878 -1.7867 -1.2799 -1.2792 -1.1657 -1.1644 -1.1011 -1.0986 -1.0615 -1.0597 -0.7863 -0.7829 -0.5514 -0.5491 -0.2262 -0.2209 -0.1047 -0.0932 0.0853 0.0941 0.1490 0.1519 0.1963 0.1975 0.2712 0.2777 0.3861 0.3871 0.5580 0.5605 0.5630 0.5661 0.7446 0.7518 1.1962 1.1990 1.3704 1.3710 1.4851 1.4895 1.4939 1.4948 1.7717 1.7746 1.9825 1.9832 2.0590 2.0631 2.2587 2.2634 2.2953 2.2984 2.4220 2.4264 2.6734 2.6790 2.7343 2.7387 2.8194 2.8250 2.9695 2.9706 3.0109 3.0133 3.3022 3.3060 3.3314 3.3408 3.5293 3.5328 3.5635 3.5743 3.7243 3.7399 3.8448 3.8570 4.0382 4.0572 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 0.9999 0.9965 0.9952 0.3571 0.2692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 8914 PWs) bands (ev): -16.0700 -16.0699 -15.9195 -15.9193 -15.6140 -15.6137 -14.9838 -14.9837 -14.9044 -14.9043 -14.8242 -14.8237 -14.3992 -14.3980 -14.0434 -14.0413 -13.8596 -13.8578 -13.5771 -13.5755 -13.5569 -13.5552 -13.5137 -13.5132 -6.8795 -6.8794 -6.7939 -6.7938 -6.7929 -6.7929 -2.4485 -2.4484 -2.2551 -2.2546 -1.9494 -1.9490 -1.8770 -1.8765 -1.8293 -1.8284 -1.5541 -1.5538 -1.2660 -1.2659 -0.9109 -0.9105 -0.7791 -0.7787 -0.6311 -0.6306 -0.5440 -0.5425 -0.4276 -0.4252 -0.0633 -0.0626 -0.0198 -0.0190 0.0381 0.0401 0.1925 0.1926 0.4456 0.4491 0.4662 0.4672 0.6744 0.6744 0.7807 0.7839 0.8967 0.8975 1.1188 1.1197 1.2639 1.2640 1.4885 1.4901 1.4931 1.4938 1.6938 1.6950 1.7669 1.7700 2.0537 2.0558 2.1155 2.1206 2.2539 2.2615 2.4134 2.4162 2.6572 2.6661 2.8354 2.8385 2.9269 2.9471 3.0463 3.0469 3.0487 3.0554 3.1373 3.1425 3.2812 3.2928 3.5326 3.5362 3.6678 3.6800 3.8374 3.8552 3.9273 3.9370 3.9842 4.0085 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 0.1464 0.1201 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.1519 ( 8911 PWs) bands (ev): -16.0897 -16.0896 -15.8619 -15.8616 -15.6658 -15.6653 -14.9634 -14.9621 -14.9200 -14.9192 -14.8218 -14.8209 -14.3457 -14.3427 -14.1128 -14.1105 -13.8532 -13.8501 -13.5631 -13.5598 -13.5435 -13.5416 -13.5300 -13.5273 -6.8768 -6.8767 -6.7969 -6.7969 -6.7877 -6.7875 -2.6170 -2.6166 -2.2007 -2.2002 -2.0093 -2.0080 -1.9386 -1.9377 -1.6654 -1.6644 -1.4973 -1.4963 -1.0989 -1.0978 -1.0909 -1.0902 -0.5878 -0.5830 -0.5039 -0.5005 -0.4290 -0.4252 -0.3702 -0.3687 -0.2613 -0.2578 0.0301 0.0327 0.0521 0.0543 0.0758 0.0791 0.3009 0.3072 0.4234 0.4339 0.5306 0.5335 0.6955 0.6962 0.8317 0.8396 1.1533 1.1541 1.2287 1.2331 1.4762 1.4774 1.5037 1.5047 1.6345 1.6384 1.8644 1.8665 1.9801 1.9854 2.1468 2.1490 2.3699 2.3758 2.5087 2.5115 2.6602 2.6675 2.9264 2.9407 2.9787 2.9803 3.0329 3.0365 3.0707 3.0760 3.2529 3.2644 3.3348 3.3476 3.4797 3.4805 3.6168 3.6346 3.8017 3.8133 3.8354 3.8409 3.9190 3.9321 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 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.8114 ev ! total energy = -442.80602590 Ry Harris-Foulkes estimate = -442.80602590 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -200.86866906 Ry hartree contribution = 151.63906197 Ry xc contribution = -109.46628408 Ry ewald contribution = -284.10909459 Ry smearing contrib. (-TS) = -0.00104014 Ry convergence has been achieved in 17 iterations Writing output data file AlPO4.save init_run : 10.66s CPU 7.01s WALL ( 1 calls) electrons : 439.72s CPU 340.27s WALL ( 1 calls) Called by init_run: wfcinit : 9.00s CPU 6.05s WALL ( 1 calls) potinit : 0.34s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 344.53s CPU 291.10s WALL ( 17 calls) sum_band : 85.19s CPU 43.93s WALL ( 17 calls) v_of_rho : 0.94s CPU 0.48s WALL ( 18 calls) v_h : 0.10s CPU 0.05s WALL ( 18 calls) v_xc : 0.85s CPU 0.43s WALL ( 18 calls) newd : 7.46s CPU 3.91s WALL ( 18 calls) mix_rho : 0.91s CPU 0.47s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.17s WALL ( 350 calls) cegterg : 340.50s CPU 288.93s WALL ( 170 calls) Called by sum_band: sum_band:bec : 4.84s CPU 2.46s WALL ( 170 calls) addusdens : 2.30s CPU 1.46s WALL ( 17 calls) Called by *egterg: h_psi : 239.72s CPU 185.97s WALL ( 743 calls) s_psi : 3.74s CPU 3.59s WALL ( 743 calls) g_psi : 0.04s CPU 0.05s WALL ( 563 calls) cdiaghg : 88.69s CPU 88.75s WALL ( 733 calls) cegterg:over : 7.32s CPU 7.32s WALL ( 563 calls) cegterg:upda : 3.30s CPU 3.27s WALL ( 563 calls) cegterg:last : 1.50s CPU 1.49s WALL ( 170 calls) cdiaghg:chol : 2.36s CPU 2.40s WALL ( 733 calls) cdiaghg:inve : 1.97s CPU 1.94s WALL ( 733 calls) cdiaghg:para : 7.60s CPU 7.71s WALL ( 1466 calls) Called by h_psi: h_psi:vloc : 229.04s CPU 175.60s WALL ( 743 calls) h_psi:vnl : 10.60s CPU 10.28s WALL ( 743 calls) add_vuspsi : 4.37s CPU 4.16s WALL ( 743 calls) General routines calbec : 11.70s CPU 8.91s WALL ( 913 calls) fft : 3.57s CPU 1.86s WALL ( 542 calls) ffts : 0.73s CPU 0.37s WALL ( 140 calls) fftw : 296.09s CPU 209.37s WALL ( 247176 calls) interpolate : 1.93s CPU 1.00s WALL ( 140 calls) Parallel routines fft_scatter : 267.34s CPU 193.55s WALL ( 247858 calls) PWSCF : 7m41.23s CPU 6m 0.07s WALL This run was terminated on: 15:52: 4 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=