Program PWSCF v.5.1.1 starts on 13Dec2015 at 7:35:49 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 25 7 2598 1129 171 Max 45 26 8 2605 1158 179 Sum 2077 1201 349 124879 55125 8437 bravais-lattice index = 14 lattice parameter (alat) = 9.6331 a.u. unit-cell volume = 1267.1795 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.633067 celldm(2)= 1.000000 celldm(3)= 1.636868 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 1.636868 ) 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 0.610923 ) PseudoPot. # 1 for O read from file: /home/autes/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: /home/autes/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: /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 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 ( 6 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 ) ( -0.8184342 ) 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 ) ( -0.8184342 ) 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 ) ( -0.8184342 ) 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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8184342 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 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 ) ( -0.5000000 ) 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 ) ( -0.8184342 ) isym = 10 inv. 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 ) ( -0.5000000 ) 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 ) ( -0.8184342 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 14 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 0.2036409), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2036409), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2036409), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2036409), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2036409), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2036409), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2036409), wk = 0.0370370 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 = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 124879 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 55125 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 298, 76) NL pseudopotentials 0.56 Mb ( 149, 248) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2603) G-vector shells 0.01 Mb ( 1323) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 298, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.58 Mb ( 248, 2, 76) 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 63.99515, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 42.2 secs per-process dynamical memory: 51.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 61.7 secs total energy = -298.07806962 Ry Harris-Foulkes estimate = -299.47402187 Ry estimated scf accuracy < 3.46655336 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.42E-03, avg # of iterations = 1.1 total cpu time spent up to now is 69.0 secs total energy = -297.71168972 Ry Harris-Foulkes estimate = -298.26388002 Ry estimated scf accuracy < 0.91911590 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 4.6 total cpu time spent up to now is 85.3 secs total energy = -298.36054191 Ry Harris-Foulkes estimate = -298.70845868 Ry estimated scf accuracy < 0.90932197 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 1.0 negative rho (up, down): 6.089E-07 0.000E+00 total cpu time spent up to now is 92.1 secs total energy = -298.16061463 Ry Harris-Foulkes estimate = -298.39382170 Ry estimated scf accuracy < 0.31139984 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-04, avg # of iterations = 4.0 total cpu time spent up to now is 107.1 secs total energy = -298.46335487 Ry Harris-Foulkes estimate = -298.96981437 Ry estimated scf accuracy < 1.64259068 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-04, avg # of iterations = 2.1 total cpu time spent up to now is 114.6 secs total energy = -298.05607848 Ry Harris-Foulkes estimate = -298.49424056 Ry estimated scf accuracy < 0.76130732 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-04, avg # of iterations = 4.0 total cpu time spent up to now is 129.6 secs total energy = -298.33579368 Ry Harris-Foulkes estimate = -298.52352109 Ry estimated scf accuracy < 0.28564579 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 4.4 total cpu time spent up to now is 142.0 secs total energy = -298.42945114 Ry Harris-Foulkes estimate = -298.43296669 Ry estimated scf accuracy < 0.02987245 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 3.9 total cpu time spent up to now is 151.9 secs total energy = -298.43950163 Ry Harris-Foulkes estimate = -298.43857178 Ry estimated scf accuracy < 0.03402135 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 158.7 secs total energy = -298.41104159 Ry Harris-Foulkes estimate = -298.43955689 Ry estimated scf accuracy < 0.03593521 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 4.1 total cpu time spent up to now is 173.7 secs total energy = -298.41187137 Ry Harris-Foulkes estimate = -298.47465578 Ry estimated scf accuracy < 0.14414792 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 3.6 total cpu time spent up to now is 187.0 secs total energy = -298.43050723 Ry Harris-Foulkes estimate = -298.43045731 Ry estimated scf accuracy < 0.00651073 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 2.6 total cpu time spent up to now is 194.8 secs total energy = -298.43086808 Ry Harris-Foulkes estimate = -298.43072183 Ry estimated scf accuracy < 0.00646684 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 201.6 secs total energy = -298.42976528 Ry Harris-Foulkes estimate = -298.43088204 Ry estimated scf accuracy < 0.00672559 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 208.4 secs total energy = -298.42866398 Ry Harris-Foulkes estimate = -298.42980359 Ry estimated scf accuracy < 0.00457565 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.15E-06, avg # of iterations = 1.7 total cpu time spent up to now is 215.7 secs total energy = -298.42894759 Ry Harris-Foulkes estimate = -298.42887963 Ry estimated scf accuracy < 0.00171094 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.67E-06, avg # of iterations = 2.7 total cpu time spent up to now is 223.9 secs total energy = -298.42779361 Ry Harris-Foulkes estimate = -298.42898160 Ry estimated scf accuracy < 0.00182778 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.67E-06, avg # of iterations = 4.7 total cpu time spent up to now is 239.8 secs total energy = -298.42852955 Ry Harris-Foulkes estimate = -298.42864770 Ry estimated scf accuracy < 0.00040123 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.27E-07, avg # of iterations = 2.0 total cpu time spent up to now is 247.2 secs total energy = -298.42842760 Ry Harris-Foulkes estimate = -298.42854017 Ry estimated scf accuracy < 0.00020382 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-07, avg # of iterations = 3.0 total cpu time spent up to now is 258.2 secs total energy = -298.42851026 Ry Harris-Foulkes estimate = -298.42853785 Ry estimated scf accuracy < 0.00005079 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.94E-08, avg # of iterations = 2.9 total cpu time spent up to now is 266.9 secs total energy = -298.42852047 Ry Harris-Foulkes estimate = -298.42851891 Ry estimated scf accuracy < 0.00000390 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.10E-09, avg # of iterations = 3.0 total cpu time spent up to now is 278.7 secs total energy = -298.42852204 Ry Harris-Foulkes estimate = -298.42852256 Ry estimated scf accuracy < 0.00000837 Ry iteration # 23 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.10E-09, avg # of iterations = 1.0 total cpu time spent up to now is 285.5 secs total energy = -298.42851896 Ry Harris-Foulkes estimate = -298.42852206 Ry estimated scf accuracy < 0.00000735 Ry iteration # 24 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.10E-09, avg # of iterations = 3.1 total cpu time spent up to now is 294.9 secs total energy = -298.42851959 Ry Harris-Foulkes estimate = -298.42851963 Ry estimated scf accuracy < 0.00000078 Ry iteration # 25 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 3.1 total cpu time spent up to now is 304.7 secs total energy = -298.42851943 Ry Harris-Foulkes estimate = -298.42851972 Ry estimated scf accuracy < 0.00000043 Ry iteration # 26 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.78E-10, avg # of iterations = 3.1 total cpu time spent up to now is 315.4 secs total energy = -298.42851956 Ry Harris-Foulkes estimate = -298.42851962 Ry estimated scf accuracy < 0.00000009 Ry iteration # 27 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 4.0 total cpu time spent up to now is 328.1 secs total energy = -298.42851959 Ry Harris-Foulkes estimate = -298.42851961 Ry estimated scf accuracy < 0.00000005 Ry iteration # 28 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.26E-11, avg # of iterations = 1.0 total cpu time spent up to now is 334.9 secs total energy = -298.42851958 Ry Harris-Foulkes estimate = -298.42851959 Ry estimated scf accuracy < 0.00000002 Ry iteration # 29 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-11, avg # of iterations = 3.0 total cpu time spent up to now is 347.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6827 PWs) bands (ev): -20.4319 -20.4319 -20.2670 -20.2670 -17.7511 -17.7511 -17.3848 -17.3848 -17.3466 -17.3466 -17.3385 -17.3385 -17.3305 -17.3305 -17.3231 -17.3231 -9.2542 -9.2542 -8.2522 -8.2522 -6.0269 -6.0269 -5.6121 -5.6121 -5.5902 -5.5902 -5.5822 -5.5822 -5.3321 -5.3321 -5.3227 -5.3227 -2.7250 -2.7250 -2.3511 -2.3511 -2.3510 -2.3510 -2.0574 -2.0574 -2.0520 -2.0520 -1.7259 -1.7259 -1.7056 -1.7056 -1.6673 -1.6673 -1.6386 -1.6386 -1.6315 -1.6315 -0.1446 -0.1446 -0.1343 -0.1343 0.7107 0.7107 0.7247 0.7247 0.7699 0.7699 0.7776 0.7776 6.4055 6.4055 8.6994 8.6994 9.1135 9.1135 9.6138 9.6138 10.3426 10.3426 10.3660 10.3660 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 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 0.2036 ( 6928 PWs) bands (ev): -20.3937 -20.3937 -20.3115 -20.3115 -17.6582 -17.6582 -17.4753 -17.4753 -17.3427 -17.3427 -17.3348 -17.3348 -17.3347 -17.3347 -17.3270 -17.3270 -9.0372 -9.0372 -8.5460 -8.5460 -5.8852 -5.8852 -5.6858 -5.6858 -5.5310 -5.5310 -5.5201 -5.5201 -5.4006 -5.4006 -5.3905 -5.3905 -2.4579 -2.4579 -2.2979 -2.2979 -2.2969 -2.2969 -2.1597 -2.1597 -2.1561 -2.1561 -1.9170 -1.9170 -1.6915 -1.6915 -1.6711 -1.6711 -1.6645 -1.6645 -1.6444 -1.6444 0.0758 0.0758 0.0870 0.0870 0.5012 0.5012 0.5138 0.5138 0.7716 0.7716 0.7750 0.7750 6.7517 6.7517 7.6536 7.6536 9.7818 9.7818 9.9641 9.9641 10.6309 10.6309 10.6535 10.6535 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 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 ( 6904 PWs) bands (ev): -20.3981 -20.3980 -20.2481 -20.2478 -17.7771 -17.7728 -17.4133 -17.4089 -17.3871 -17.3825 -17.3631 -17.3580 -17.3452 -17.3445 -17.3296 -17.3296 -9.0597 -9.0597 -8.0702 -8.0700 -6.2533 -6.2481 -5.6658 -5.6646 -5.5535 -5.5522 -5.5253 -5.5252 -5.2626 -5.2619 -5.2213 -5.2168 -2.7314 -2.7306 -2.4008 -2.4005 -2.3365 -2.3363 -2.0787 -2.0750 -2.0002 -1.9996 -1.9035 -1.9014 -1.7960 -1.7958 -1.6586 -1.6578 -1.6420 -1.6392 -1.5773 -1.5773 -0.2625 -0.2603 -0.1604 -0.1589 0.5518 0.5539 0.5619 0.5626 0.5844 0.5844 0.7288 0.7291 6.7182 6.7182 8.8506 8.8517 9.3937 9.3939 9.8133 9.8169 10.3829 10.3897 10.6286 10.6289 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 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 0.2036 ( 6927 PWs) bands (ev): -20.3631 -20.3630 -20.2883 -20.2881 -17.6934 -17.6895 -17.5220 -17.5198 -17.3603 -17.3602 -17.3578 -17.3557 -17.3413 -17.3406 -17.3335 -17.3332 -8.8535 -8.8534 -8.3732 -8.3731 -6.0623 -6.0581 -5.7937 -5.7916 -5.4657 -5.4647 -5.4503 -5.4492 -5.3320 -5.3314 -5.2973 -5.2937 -2.5068 -2.5059 -2.3372 -2.3367 -2.2795 -2.2793 -2.1924 -2.1902 -2.1286 -2.1283 -2.0046 -2.0032 -1.7567 -1.7540 -1.7115 -1.7101 -1.6830 -1.6817 -1.6166 -1.6164 -0.0260 -0.0246 0.0548 0.0562 0.3813 0.3817 0.4412 0.4420 0.5935 0.5944 0.6314 0.6324 7.0435 7.0436 7.9005 7.9010 9.9605 9.9645 10.1610 10.1646 10.5668 10.5725 10.8017 10.8083 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 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 ( 6912 PWs) bands (ev): -20.3201 -20.3200 -20.2153 -20.2149 -17.8209 -17.8155 -17.5897 -17.5866 -17.3924 -17.3886 -17.3879 -17.3816 -17.3518 -17.3514 -17.3357 -17.3357 -8.5852 -8.5851 -7.6649 -7.6633 -6.6701 -6.6638 -5.8878 -5.8858 -5.4259 -5.4242 -5.3972 -5.3970 -5.1253 -5.1247 -5.0865 -5.0824 -2.7331 -2.7306 -2.4819 -2.4801 -2.3194 -2.3163 -2.2635 -2.2631 -2.2250 -2.2205 -1.9354 -1.9353 -1.8394 -1.8391 -1.6493 -1.6483 -1.6317 -1.6261 -1.5094 -1.5092 -0.3753 -0.3722 -0.2469 -0.2437 0.1087 0.1104 0.2126 0.2137 0.2447 0.2451 0.7326 0.7327 7.5428 7.5431 9.1455 9.1462 9.7489 9.7504 10.1289 10.1292 10.4282 10.4382 10.7613 10.7613 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 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 0.2036 ( 6888 PWs) bands (ev): -20.2950 -20.2950 -20.2427 -20.2425 -17.7660 -17.7619 -17.6510 -17.6506 -17.3847 -17.3833 -17.3830 -17.3796 -17.3478 -17.3475 -17.3397 -17.3396 -8.4167 -8.4167 -7.9901 -7.9897 -6.3807 -6.3766 -6.0255 -6.0248 -5.3379 -5.3368 -5.3287 -5.3285 -5.1971 -5.1965 -5.1667 -5.1637 -2.6167 -2.6151 -2.4388 -2.4387 -2.3664 -2.3653 -2.2110 -2.2106 -2.1842 -2.1817 -2.0727 -2.0725 -1.8155 -1.8128 -1.7567 -1.7541 -1.7144 -1.7139 -1.5786 -1.5786 -0.1516 -0.1499 -0.0949 -0.0923 0.0676 0.0679 0.1342 0.1343 0.3199 0.3213 0.5738 0.5741 7.8060 7.8060 8.5014 8.5020 9.9131 9.9150 10.1920 10.1922 10.5209 10.5232 10.6606 10.6608 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 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 ( 6908 PWs) bands (ev): -20.2697 -20.2697 -20.2071 -20.2071 -17.8247 -17.8247 -17.6966 -17.6966 -17.3967 -17.3967 -17.3898 -17.3898 -17.3548 -17.3548 -17.3387 -17.3387 -8.2375 -8.2375 -7.5051 -7.5051 -6.8369 -6.8369 -6.0793 -6.0793 -5.3506 -5.3506 -5.3298 -5.3298 -5.0533 -5.0533 -5.0362 -5.0362 -2.7075 -2.7075 -2.5597 -2.5597 -2.5028 -2.5028 -2.3455 -2.3455 -2.1256 -2.1256 -2.0948 -2.0948 -1.6790 -1.6790 -1.6463 -1.6463 -1.6238 -1.6238 -1.5399 -1.5399 -0.3073 -0.3073 -0.2867 -0.2867 -0.1699 -0.1699 -0.0541 -0.0541 0.1275 0.1275 0.7351 0.7351 8.4723 8.4723 8.9101 8.9101 9.3138 9.3138 10.3728 10.3728 10.6657 10.6657 10.6715 10.6715 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 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 0.2036 ( 6872 PWs) bands (ev): -20.2544 -20.2544 -20.2231 -20.2231 -17.7957 -17.7957 -17.7322 -17.7322 -17.3914 -17.3914 -17.3876 -17.3876 -17.3507 -17.3507 -17.3427 -17.3427 -8.1180 -8.1180 -7.7915 -7.7915 -6.5405 -6.5405 -6.2009 -6.2009 -5.2733 -5.2733 -5.2629 -5.2629 -5.1265 -5.1265 -5.1133 -5.1133 -2.6730 -2.6730 -2.6050 -2.6050 -2.3855 -2.3855 -2.2776 -2.2776 -2.1140 -2.1140 -2.0983 -2.0983 -1.8223 -1.8223 -1.7916 -1.7916 -1.6595 -1.6595 -1.5952 -1.5952 -0.2324 -0.2324 -0.1791 -0.1791 -0.1374 -0.1374 -0.0256 -0.0256 0.2560 0.2560 0.5708 0.5708 8.6047 8.6047 8.9287 8.9287 9.2512 9.2512 9.8295 9.8295 10.6155 10.6155 10.6723 10.6723 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 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 ( 6899 PWs) bands (ev): -20.3414 -20.3414 -20.2224 -20.2220 -17.8117 -17.8060 -17.5414 -17.5382 -17.3907 -17.3871 -17.3821 -17.3761 -17.3517 -17.3509 -17.3352 -17.3352 -8.7187 -8.7186 -7.7673 -7.7661 -6.5678 -6.5612 -5.8348 -5.8326 -5.4581 -5.4562 -5.4210 -5.4208 -5.1482 -5.1466 -5.1297 -5.1251 -2.7287 -2.7273 -2.4945 -2.4931 -2.2744 -2.2741 -2.2301 -2.2274 -2.1817 -2.1791 -1.8843 -1.8841 -1.8174 -1.8136 -1.6622 -1.6566 -1.6336 -1.6302 -1.5511 -1.5483 -0.3618 -0.3594 -0.1912 -0.1887 0.1530 0.1537 0.2758 0.2775 0.4583 0.4605 0.6496 0.6510 7.2875 7.2877 9.0672 9.0680 9.9003 9.9009 9.9868 9.9914 10.5190 10.5316 10.7044 10.7076 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 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 0.2036 ( 6906 PWs) bands (ev): -20.3132 -20.3132 -20.2538 -20.2535 -17.7478 -17.7432 -17.6145 -17.6135 -17.3796 -17.3791 -17.3777 -17.3741 -17.3478 -17.3472 -17.3391 -17.3389 -8.5370 -8.5370 -8.0886 -8.0883 -6.3032 -6.2986 -5.9665 -5.9654 -5.3728 -5.3707 -5.3566 -5.3560 -5.2192 -5.2173 -5.2059 -5.2029 -2.5641 -2.5634 -2.4293 -2.4282 -2.3036 -2.3031 -2.2893 -2.2851 -2.1841 -2.1818 -1.9773 -1.9769 -1.8106 -1.8085 -1.7848 -1.7845 -1.6394 -1.6386 -1.6201 -1.6183 -0.1446 -0.1437 0.0059 0.0083 0.1238 0.1242 0.2668 0.2680 0.3966 0.3993 0.4811 0.4817 7.5720 7.5721 8.3271 8.3278 10.1168 10.1215 10.3657 10.3696 10.4999 10.5065 10.6025 10.6061 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 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 ( 6889 PWs) bands (ev): -20.2700 -20.2698 -20.2073 -20.2069 -17.8268 -17.8222 -17.6948 -17.6916 -17.3962 -17.3938 -17.3904 -17.3888 -17.3583 -17.3575 -17.3414 -17.3413 -8.2248 -8.2247 -7.5010 -7.4983 -6.8319 -6.8253 -6.1441 -6.1415 -5.3314 -5.3280 -5.3095 -5.3054 -5.0968 -5.0917 -5.0236 -5.0211 -2.7029 -2.7000 -2.6040 -2.6000 -2.5248 -2.5214 -2.3869 -2.3841 -2.1315 -2.1294 -1.8897 -1.8817 -1.7010 -1.6929 -1.6477 -1.6459 -1.6182 -1.6145 -1.5424 -1.5401 -0.3072 -0.3021 -0.2598 -0.2556 -0.2421 -0.2409 -0.0202 -0.0183 0.1399 0.1441 0.6266 0.6275 8.2386 8.2392 9.2979 9.2982 9.4764 9.4770 10.3639 10.3655 10.5921 10.5934 10.8024 10.8100 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 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 0.2036 ( 6879 PWs) bands (ev): -20.2546 -20.2545 -20.2233 -20.2231 -17.7964 -17.7933 -17.7302 -17.7295 -17.3907 -17.3888 -17.3875 -17.3864 -17.3543 -17.3538 -17.3452 -17.3451 -8.1059 -8.1058 -7.7820 -7.7814 -6.5482 -6.5449 -6.2402 -6.2398 -5.2816 -5.2788 -5.2416 -5.2388 -5.1589 -5.1551 -5.0969 -5.0944 -2.6429 -2.6415 -2.5644 -2.5618 -2.4941 -2.4908 -2.3982 -2.3967 -2.0627 -2.0591 -1.9507 -1.9446 -1.8504 -1.8444 -1.7763 -1.7747 -1.6257 -1.6208 -1.5788 -1.5747 -0.2324 -0.2279 -0.2147 -0.2112 -0.0926 -0.0895 0.0732 0.0771 0.1509 0.1538 0.4589 0.4596 8.4327 8.4330 8.9238 8.9241 9.6463 9.6471 10.0565 10.0576 10.5866 10.5892 10.5977 10.5996 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 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 ( 6882 PWs) bands (ev): -20.2240 -20.2235 -20.2234 -20.2234 -17.7922 -17.7849 -17.7838 -17.7838 -17.3980 -17.3931 -17.3931 -17.3908 -17.3628 -17.3628 -17.3456 -17.3456 -7.7652 -7.7638 -7.7615 -7.7615 -6.5737 -6.5657 -6.5622 -6.5622 -5.2570 -5.2570 -5.1935 -5.1885 -5.1885 -5.1869 -4.9763 -4.9763 -2.7238 -2.7238 -2.6245 -2.6177 -2.6148 -2.6148 -2.4861 -2.4861 -2.0731 -2.0731 -1.7385 -1.7178 -1.7178 -1.7134 -1.5885 -1.5885 -1.5785 -1.5700 -1.5700 -1.5654 -0.3715 -0.3576 -0.3576 -0.3563 -0.2775 -0.2775 -0.0379 -0.0280 -0.0224 -0.0224 0.5247 0.5247 8.8372 8.8372 9.3692 9.3692 9.6608 9.6619 9.6644 9.6644 10.8566 10.8566 10.9684 10.9773 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 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 0.2036 ( 6918 PWs) bands (ev): -20.2238 -20.2235 -20.2233 -20.2233 -17.7940 -17.7904 -17.7874 -17.7874 -17.3924 -17.3894 -17.3894 -17.3888 -17.3591 -17.3591 -17.3493 -17.3493 -7.7894 -7.7888 -7.7858 -7.7858 -6.5265 -6.5225 -6.5174 -6.5174 -5.2060 -5.2037 -5.2037 -5.2025 -5.1893 -5.1893 -5.0501 -5.0501 -2.6739 -2.6739 -2.5618 -2.5618 -2.5578 -2.5533 -2.5449 -2.5449 -1.9618 -1.9618 -1.9038 -1.8984 -1.8984 -1.8947 -1.7335 -1.7335 -1.5434 -1.5411 -1.5344 -1.5344 -0.3416 -0.3353 -0.3329 -0.3329 -0.0416 -0.0416 0.0220 0.0260 0.0348 0.0348 0.3503 0.3503 8.9355 8.9355 9.1891 9.1891 9.7601 9.7607 9.7634 9.7634 10.5004 10.5023 10.5077 10.5077 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 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 3.1386 ev ! total energy = -298.42851959 Ry Harris-Foulkes estimate = -298.42851960 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -245.84221420 Ry hartree contribution = 152.59866349 Ry xc contribution = -76.34757288 Ry ewald contribution = -128.83739601 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 29 iterations Writing output data file AlPO4.save init_run : 7.11s CPU 18.17s WALL ( 1 calls) electrons : 296.68s CPU 303.98s WALL ( 1 calls) Called by init_run: wfcinit : 3.04s CPU 3.96s WALL ( 1 calls) potinit : 0.64s CPU 1.81s WALL ( 1 calls) Called by electrons: c_bands : 246.26s CPU 250.24s WALL ( 29 calls) sum_band : 35.43s CPU 36.52s WALL ( 29 calls) v_of_rho : 0.67s CPU 1.30s WALL ( 30 calls) v_h : 0.05s CPU 0.05s WALL ( 30 calls) v_xc : 0.61s CPU 0.88s WALL ( 30 calls) newd : 14.01s CPU 14.16s WALL ( 30 calls) mix_rho : 0.55s CPU 1.79s WALL ( 29 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.63s WALL ( 826 calls) cegterg : 237.53s CPU 241.33s WALL ( 406 calls) Called by sum_band: sum_band:bec : 3.34s CPU 3.37s WALL ( 406 calls) addusdens : 5.97s CPU 5.98s WALL ( 29 calls) Called by *egterg: h_psi : 127.11s CPU 129.09s WALL ( 1553 calls) s_psi : 17.11s CPU 17.19s WALL ( 1553 calls) g_psi : 0.26s CPU 0.28s WALL ( 1133 calls) cdiaghg : 54.92s CPU 54.67s WALL ( 1539 calls) cegterg:over : 19.20s CPU 18.99s WALL ( 1133 calls) cegterg:upda : 5.02s CPU 5.35s WALL ( 1133 calls) cegterg:last : 3.10s CPU 3.22s WALL ( 448 calls) Called by h_psi: h_psi:vloc : 92.52s CPU 93.46s WALL ( 1553 calls) h_psi:vnl : 34.41s CPU 35.33s WALL ( 1553 calls) add_vuspsi : 14.06s CPU 14.32s WALL ( 1553 calls) General routines calbec : 27.46s CPU 28.15s WALL ( 1959 calls) fft : 1.67s CPU 2.87s WALL ( 914 calls) ffts : 0.11s CPU 0.16s WALL ( 236 calls) fftw : 103.28s CPU 104.36s WALL ( 408916 calls) interpolate : 0.30s CPU 0.37s WALL ( 236 calls) Parallel routines fft_scatter : 61.93s CPU 61.60s WALL ( 410066 calls) PWSCF : 5m11.86s CPU 5m55.43s WALL This run was terminated on: 7:41:44 13Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=