Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:46:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 976 141 Max 29 17 6 2254 1009 155 Sum 2029 1159 337 161771 71461 10537 bravais-lattice index = 14 lattice parameter (alat) = 9.5242 a.u. unit-cell volume = 1642.0357 (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)= 2.194643 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 2.194643 ) 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 0.455655 ) 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 ) ( -0.7315476 ) 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 ) ( 0.7315476 ) 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 ) ( 0.7315476 ) 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 ) ( -0.7315476 ) 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 ) ( 0.7315476 ) 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 ) ( -0.7315476 ) 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 ) ( -0.7315476 ) 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 ) ( 0.7315476 ) 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 0.1518850), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1518850), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1518850), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1518850), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1518850), 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: 161771 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 71461 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 ( 2244) G-vector shells 0.01 Mb ( 1136) 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 7.1 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 19.6 secs total energy = -445.77598222 Ry Harris-Foulkes estimate = -449.20704871 Ry estimated scf accuracy < 4.84639074 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 3.1 total cpu time spent up to now is 30.3 secs total energy = -447.12093829 Ry Harris-Foulkes estimate = -448.79571210 Ry estimated scf accuracy < 3.27155031 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 1.2 total cpu time spent up to now is 36.6 secs total energy = -447.09477008 Ry Harris-Foulkes estimate = -447.38792174 Ry estimated scf accuracy < 0.44514688 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-04, avg # of iterations = 5.7 total cpu time spent up to now is 50.3 secs total energy = -447.90622988 Ry Harris-Foulkes estimate = -448.15150808 Ry estimated scf accuracy < 1.13458959 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-04, avg # of iterations = 1.1 total cpu time spent up to now is 56.5 secs total energy = -447.69237533 Ry Harris-Foulkes estimate = -447.91731907 Ry estimated scf accuracy < 0.67936658 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-04, avg # of iterations = 3.0 total cpu time spent up to now is 65.4 secs total energy = -447.80317000 Ry Harris-Foulkes estimate = -447.80116316 Ry estimated scf accuracy < 0.04586910 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.78E-05, avg # of iterations = 6.2 total cpu time spent up to now is 76.7 secs total energy = -447.79866289 Ry Harris-Foulkes estimate = -447.80721084 Ry estimated scf accuracy < 0.04854065 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-05, avg # of iterations = 1.3 total cpu time spent up to now is 83.7 secs total energy = -447.79379825 Ry Harris-Foulkes estimate = -447.79948169 Ry estimated scf accuracy < 0.03004582 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 2.0 total cpu time spent up to now is 90.8 secs total energy = -447.79277574 Ry Harris-Foulkes estimate = -447.79568866 Ry estimated scf accuracy < 0.01384699 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.44E-05, avg # of iterations = 6.3 total cpu time spent up to now is 100.6 secs total energy = -447.79132903 Ry Harris-Foulkes estimate = -447.79347498 Ry estimated scf accuracy < 0.00685730 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-06, avg # of iterations = 5.1 total cpu time spent up to now is 110.7 secs total energy = -447.79229827 Ry Harris-Foulkes estimate = -447.79254774 Ry estimated scf accuracy < 0.00089361 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-07, avg # of iterations = 6.0 total cpu time spent up to now is 123.4 secs total energy = -447.79279714 Ry Harris-Foulkes estimate = -447.79279268 Ry estimated scf accuracy < 0.00003899 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-08, avg # of iterations = 3.4 total cpu time spent up to now is 132.5 secs total energy = -447.79279066 Ry Harris-Foulkes estimate = -447.79280527 Ry estimated scf accuracy < 0.00003287 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-08, avg # of iterations = 2.5 total cpu time spent up to now is 139.9 secs total energy = -447.79279160 Ry Harris-Foulkes estimate = -447.79279351 Ry estimated scf accuracy < 0.00000493 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-09, avg # of iterations = 4.4 total cpu time spent up to now is 152.0 secs total energy = -447.79279418 Ry Harris-Foulkes estimate = -447.79279428 Ry estimated scf accuracy < 0.00000072 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-10, avg # of iterations = 2.2 total cpu time spent up to now is 159.3 secs total energy = -447.79279413 Ry Harris-Foulkes estimate = -447.79279426 Ry estimated scf accuracy < 0.00000053 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-10, avg # of iterations = 4.3 total cpu time spent up to now is 171.2 secs total energy = -447.79279410 Ry Harris-Foulkes estimate = -447.79279435 Ry estimated scf accuracy < 0.00000084 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-10, avg # of iterations = 1.0 total cpu time spent up to now is 177.4 secs total energy = -447.79279408 Ry Harris-Foulkes estimate = -447.79279412 Ry estimated scf accuracy < 0.00000039 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-10, avg # of iterations = 1.0 total cpu time spent up to now is 184.4 secs total energy = -447.79279398 Ry Harris-Foulkes estimate = -447.79279409 Ry estimated scf accuracy < 0.00000030 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-10, avg # of iterations = 4.0 total cpu time spent up to now is 193.9 secs total energy = -447.79279403 Ry Harris-Foulkes estimate = -447.79279405 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-11, avg # of iterations = 4.0 total cpu time spent up to now is 207.5 secs total energy = -447.79279406 Ry Harris-Foulkes estimate = -447.79279409 Ry estimated scf accuracy < 0.00000006 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-11, avg # of iterations = 3.8 total cpu time spent up to now is 218.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8907 PWs) bands (ev): -18.9030 -18.9030 -18.7233 -18.7233 -18.7233 -18.7233 -16.2781 -16.2781 -16.2781 -16.2781 -16.0089 -16.0089 -16.0062 -16.0062 -15.9740 -15.9740 -15.9646 -15.9646 -15.9382 -15.9382 -15.9106 -15.9106 -15.9080 -15.9080 -7.6930 -7.6930 -6.7105 -6.7105 -6.7104 -6.7104 -4.6089 -4.6089 -4.6087 -4.6087 -4.2302 -4.2302 -4.2235 -4.2235 -4.0504 -4.0504 -3.8803 -3.8803 -3.7353 -3.7353 -3.7291 -3.7291 -3.2408 -3.2408 -1.2269 -1.2269 -1.2252 -1.2252 -1.2239 -1.2239 -1.0261 -1.0261 -1.0233 -1.0233 -0.9137 -0.9137 -0.8065 -0.8065 -0.5897 -0.5897 -0.5872 -0.5872 -0.4484 -0.4484 -0.4345 -0.4345 -0.1839 -0.1839 -0.0955 -0.0955 -0.0608 -0.0608 -0.0500 -0.0500 0.8848 0.8848 1.0297 1.0297 1.0314 1.0314 1.4881 1.4881 1.5001 1.5001 1.6501 1.6501 1.7066 1.7066 1.8677 1.8677 1.8790 1.8790 7.7977 7.7977 9.5166 9.5166 9.5166 9.5166 10.6833 10.6833 11.1230 11.1230 11.1233 11.1233 11.1954 11.1954 11.2071 11.2071 12.1329 12.1329 12.1434 12.1435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1519 ( 8950 PWs) bands (ev): -18.8772 -18.8772 -18.8086 -18.8086 -18.6625 -18.6625 -16.3830 -16.3830 -16.1230 -16.1229 -16.0124 -16.0108 -16.0028 -15.9976 -15.9895 -15.9891 -15.9886 -15.9847 -15.9505 -15.9460 -15.9290 -15.9253 -15.8995 -15.8986 -7.5673 -7.5672 -7.2153 -7.2153 -6.2113 -6.2113 -5.0383 -5.0383 -4.2478 -4.2430 -4.2157 -4.2145 -4.1678 -4.1617 -4.0885 -4.0848 -3.9656 -3.9652 -3.8896 -3.8865 -3.5133 -3.5076 -3.3194 -3.3161 -1.3238 -1.3232 -1.1791 -1.1790 -1.1406 -1.1395 -1.1102 -1.1096 -1.0202 -1.0195 -0.9576 -0.9570 -0.7610 -0.7544 -0.6260 -0.6145 -0.4854 -0.4846 -0.4477 -0.4465 -0.2973 -0.2877 -0.2137 -0.2127 -0.1466 -0.1359 -0.0992 -0.0881 -0.0831 -0.0675 0.7726 0.7734 0.9645 0.9710 1.1927 1.2032 1.3376 1.3392 1.5664 1.5672 1.7314 1.7318 1.7363 1.7426 1.7993 1.8078 1.8748 1.8860 8.0354 8.0354 8.6711 8.6711 10.2783 10.2784 10.7606 10.7611 10.9207 10.9294 10.9496 10.9541 11.1095 11.1100 11.6594 11.6746 11.8059 11.8101 12.1992 12.2110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 8942 PWs) bands (ev): -18.8526 -18.8526 -18.7122 -18.7120 -18.6967 -18.6966 -16.3295 -16.3283 -16.2778 -16.2739 -16.0798 -16.0794 -16.0091 -16.0080 -15.9847 -15.9805 -15.9694 -15.9664 -15.9530 -15.9509 -15.9494 -15.9468 -15.9152 -15.9130 -7.4250 -7.4250 -6.7383 -6.7367 -6.4990 -6.4985 -4.8811 -4.8787 -4.7493 -4.7419 -4.1030 -4.0969 -4.0915 -4.0901 -4.0009 -3.9962 -3.8994 -3.8965 -3.8415 -3.8412 -3.5616 -3.5552 -3.3354 -3.3324 -1.3626 -1.3592 -1.2088 -1.2036 -1.1936 -1.1917 -1.1869 -1.1842 -1.1001 -1.0975 -0.8534 -0.8519 -0.7096 -0.7084 -0.6645 -0.6643 -0.6492 -0.6481 -0.3959 -0.3957 -0.3434 -0.3347 -0.1736 -0.1678 -0.1620 -0.1581 -0.0948 -0.0923 -0.0130 -0.0127 0.9492 0.9531 0.9543 0.9592 1.0088 1.0158 1.4455 1.4497 1.5208 1.5294 1.5537 1.5617 1.6929 1.6942 1.7193 1.7319 1.7714 1.7730 8.3139 8.3139 9.8512 9.8514 9.8549 9.8551 11.0449 11.0495 11.0540 11.0558 11.1832 11.1934 11.3420 11.3494 11.4423 11.4430 11.8823 11.8826 12.0355 12.0392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1519 ( 8961 PWs) bands (ev): -18.8311 -18.8311 -18.7742 -18.7742 -18.6554 -18.6553 -16.3824 -16.3816 -16.1911 -16.1888 -16.1024 -16.1017 -16.0060 -16.0036 -15.9958 -15.9924 -15.9849 -15.9819 -15.9522 -15.9490 -15.9330 -15.9321 -15.9193 -15.9181 -7.3254 -7.3250 -7.0474 -7.0467 -6.1962 -6.1956 -5.1529 -5.1497 -4.5325 -4.5256 -4.2007 -4.1938 -4.1023 -4.0984 -4.0416 -4.0359 -3.8599 -3.8543 -3.7301 -3.7277 -3.5450 -3.5425 -3.3966 -3.3936 -1.3856 -1.3825 -1.2931 -1.2873 -1.1573 -1.1561 -1.0895 -1.0855 -1.0265 -1.0246 -0.9017 -0.9002 -0.7485 -0.7437 -0.6505 -0.6471 -0.6112 -0.6072 -0.5321 -0.5247 -0.3360 -0.3314 -0.2012 -0.1885 -0.1023 -0.0976 -0.0643 -0.0603 -0.0175 -0.0146 0.8010 0.8076 1.0500 1.0573 1.2204 1.2266 1.2983 1.3076 1.4555 1.4642 1.5320 1.5362 1.6139 1.6229 1.7847 1.7911 1.8493 1.8566 8.5168 8.5168 9.0763 9.0764 10.5803 10.5810 10.9193 10.9305 11.0967 11.1010 11.1989 11.2021 11.3160 11.3222 11.5702 11.5770 11.7085 11.7150 12.0340 12.0440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 8930 PWs) bands (ev): -18.7528 -18.7527 -18.6938 -18.6937 -18.6638 -18.6637 -16.4028 -16.4021 -16.2744 -16.2720 -16.2563 -16.2561 -16.0187 -16.0186 -15.9887 -15.9856 -15.9752 -15.9739 -15.9705 -15.9687 -15.9623 -15.9606 -15.9273 -15.9255 -6.8349 -6.8347 -6.7805 -6.7795 -6.1672 -6.1669 -5.2824 -5.2819 -4.8614 -4.8582 -4.2146 -4.2139 -4.0954 -4.0942 -3.9572 -3.9568 -3.8613 -3.8579 -3.7044 -3.7028 -3.4947 -3.4915 -3.3298 -3.3272 -1.5851 -1.5839 -1.3559 -1.3547 -1.3267 -1.3231 -1.1618 -1.1582 -0.9037 -0.9029 -0.8433 -0.8385 -0.7514 -0.7489 -0.6922 -0.6902 -0.5834 -0.5808 -0.5092 -0.5040 -0.4276 -0.4204 -0.2026 -0.1924 -0.1140 -0.1116 -0.0421 -0.0389 0.0862 0.0886 0.9445 0.9542 1.0428 1.0454 1.0873 1.0903 1.0971 1.1015 1.3125 1.3196 1.4222 1.4302 1.5674 1.5697 1.6148 1.6174 1.8680 1.8681 9.4543 9.4545 10.5629 10.5659 10.6490 10.6497 10.9545 10.9550 11.3267 11.3326 11.3660 11.3703 11.6169 11.6173 11.7664 11.7744 11.8495 11.8503 12.0743 12.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1519 ( 8932 PWs) bands (ev): -18.7454 -18.7453 -18.7101 -18.7099 -18.6549 -18.6548 -16.4026 -16.4019 -16.2746 -16.2722 -16.2553 -16.2549 -16.0182 -16.0178 -15.9967 -15.9951 -15.9899 -15.9865 -15.9571 -15.9541 -15.9482 -15.9455 -15.9349 -15.9335 -6.8260 -6.8249 -6.7968 -6.7954 -6.1489 -6.1486 -5.3217 -5.3212 -4.7717 -4.7681 -4.3835 -4.3797 -4.0889 -4.0874 -3.9413 -3.9348 -3.7941 -3.7891 -3.6048 -3.6014 -3.5228 -3.5207 -3.3884 -3.3864 -1.5742 -1.5727 -1.3866 -1.3829 -1.2953 -1.2942 -1.1776 -1.1729 -0.9184 -0.9177 -0.8252 -0.8218 -0.7701 -0.7657 -0.6973 -0.6966 -0.5959 -0.5939 -0.5299 -0.5251 -0.3449 -0.3380 -0.1716 -0.1633 -0.1467 -0.1398 -0.0424 -0.0362 0.0536 0.0568 0.9253 0.9348 1.0460 1.0496 1.1143 1.1245 1.1287 1.1326 1.2822 1.2869 1.3765 1.3828 1.5521 1.5547 1.7074 1.7114 1.8255 1.8286 9.5896 9.5900 10.0390 10.0393 10.8574 10.8623 11.0789 11.0830 11.3150 11.3154 11.5659 11.5672 11.6817 11.6845 11.7360 11.7385 11.9320 11.9422 12.0564 12.0598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 8932 PWs) bands (ev): -18.7751 -18.7750 -18.6970 -18.6968 -18.6682 -18.6680 -16.3825 -16.3802 -16.2900 -16.2862 -16.2137 -16.2116 -16.0100 -16.0058 -16.0036 -16.0008 -15.9779 -15.9730 -15.9622 -15.9605 -15.9570 -15.9554 -15.9260 -15.9226 -6.9774 -6.9770 -6.7897 -6.7878 -6.1867 -6.1856 -5.1330 -5.1316 -4.9174 -4.9115 -4.3185 -4.3169 -4.0038 -4.0002 -3.9232 -3.9193 -3.8276 -3.8244 -3.7948 -3.7914 -3.4967 -3.4923 -3.3390 -3.3352 -1.5163 -1.5152 -1.3441 -1.3413 -1.2423 -1.2348 -1.1986 -1.1925 -0.8957 -0.8925 -0.8827 -0.8818 -0.7806 -0.7804 -0.6863 -0.6858 -0.5933 -0.5831 -0.5501 -0.5498 -0.3093 -0.2981 -0.2347 -0.2298 -0.1410 -0.1347 -0.0388 -0.0310 0.0493 0.0575 0.9406 0.9485 0.9984 0.9990 1.1257 1.1300 1.1635 1.1709 1.3304 1.3396 1.5390 1.5511 1.5642 1.5676 1.6346 1.6355 1.7931 1.7972 9.1605 9.1606 10.4187 10.4194 10.4329 10.4333 11.0798 11.0876 11.1621 11.1658 11.5199 11.5232 11.5343 11.5418 11.5447 11.5458 11.8260 11.8358 12.0730 12.0743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1519 ( 8931 PWs) bands (ev): -18.7619 -18.7618 -18.7267 -18.7266 -18.6515 -18.6514 -16.3892 -16.3877 -16.2705 -16.2677 -16.2260 -16.2227 -16.0099 -16.0082 -16.0035 -15.9999 -15.9861 -15.9814 -15.9640 -15.9602 -15.9436 -15.9399 -15.9307 -15.9278 -6.9416 -6.9406 -6.8508 -6.8491 -6.1322 -6.1314 -5.2443 -5.2436 -4.7729 -4.7681 -4.4262 -4.4217 -4.0689 -4.0679 -3.9220 -3.9162 -3.7557 -3.7528 -3.6788 -3.6746 -3.5124 -3.5097 -3.4022 -3.3991 -1.5114 -1.5093 -1.3153 -1.3096 -1.2922 -1.2915 -1.1200 -1.1174 -0.9671 -0.9657 -0.8801 -0.8779 -0.7907 -0.7883 -0.7139 -0.7134 -0.5840 -0.5741 -0.5245 -0.5235 -0.2781 -0.2717 -0.2352 -0.2275 -0.1600 -0.1522 -0.0263 -0.0126 0.0229 0.0309 0.9157 0.9238 1.0452 1.0461 1.1721 1.1795 1.1988 1.2008 1.3283 1.3330 1.4006 1.4090 1.5136 1.5200 1.7171 1.7228 1.8101 1.8163 9.3175 9.3177 9.7667 9.7669 10.9751 10.9810 11.0657 11.0687 11.2826 11.2857 11.4720 11.4764 11.5971 11.6000 11.6341 11.6365 11.7607 11.7685 11.9943 11.9972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 8914 PWs) bands (ev): -18.7082 -18.7081 -18.6873 -18.6872 -18.6662 -18.6659 -16.3961 -16.3929 -16.3267 -16.3237 -16.2965 -16.2945 -16.0180 -16.0150 -15.9981 -15.9964 -15.9930 -15.9922 -15.9631 -15.9602 -15.9460 -15.9458 -15.9384 -15.9379 -6.8249 -6.8240 -6.5052 -6.5037 -6.1273 -6.1254 -5.2201 -5.2158 -4.9785 -4.9763 -4.6349 -4.6314 -3.9510 -3.9495 -3.9477 -3.9436 -3.7710 -3.7708 -3.6902 -3.6881 -3.5748 -3.5713 -3.2310 -3.2290 -1.5120 -1.5089 -1.3495 -1.3449 -1.3290 -1.3232 -1.2039 -1.1984 -1.0431 -1.0393 -1.0075 -1.0063 -0.6187 -0.6182 -0.5334 -0.5307 -0.5287 -0.5264 -0.4795 -0.4780 -0.4493 -0.4479 -0.3052 -0.3009 -0.1696 -0.1645 -0.0302 -0.0273 0.0477 0.0516 1.0101 1.0175 1.0312 1.0322 1.0977 1.0988 1.1608 1.1674 1.2689 1.2738 1.3509 1.3543 1.4480 1.4595 1.5647 1.5691 1.8607 1.8648 10.1196 10.1205 10.6312 10.6312 11.0764 11.0809 11.1010 11.1028 11.2024 11.2043 11.3442 11.3447 11.4317 11.4332 11.6329 11.6330 11.9359 11.9435 12.2248 12.2287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1519 ( 8911 PWs) bands (ev): -18.7090 -18.7088 -18.6853 -18.6853 -18.6674 -18.6671 -16.3996 -16.3965 -16.3181 -16.3133 -16.3029 -16.2992 -16.0184 -16.0168 -15.9971 -15.9953 -15.9817 -15.9790 -15.9764 -15.9742 -15.9533 -15.9519 -15.9308 -15.9300 -6.7641 -6.7624 -6.6124 -6.6101 -6.0812 -6.0794 -5.2117 -5.2076 -4.9422 -4.9398 -4.6867 -4.6833 -4.0570 -4.0562 -3.8730 -3.8706 -3.7842 -3.7828 -3.6228 -3.6208 -3.5104 -3.5063 -3.3137 -3.3110 -1.5080 -1.5047 -1.3821 -1.3784 -1.3458 -1.3399 -1.1787 -1.1724 -1.0305 -1.0258 -1.0177 -1.0167 -0.6024 -0.6012 -0.5364 -0.5322 -0.5057 -0.5027 -0.4884 -0.4852 -0.4222 -0.4148 -0.3233 -0.3171 -0.1440 -0.1400 -0.0809 -0.0786 0.0757 0.0768 0.9406 0.9424 0.9923 0.9948 1.0810 1.0846 1.1909 1.1938 1.2697 1.2706 1.3650 1.3749 1.5498 1.5534 1.5998 1.6055 1.7839 1.7886 10.2011 10.2022 10.6290 10.6313 10.7174 10.7178 10.9689 10.9713 11.3387 11.3399 11.4195 11.4213 11.5749 11.5817 11.9075 11.9124 12.0425 12.0465 12.2280 12.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.4614 ev ! total energy = -447.79279407 Ry Harris-Foulkes estimate = -447.79279407 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -265.02000803 Ry hartree contribution = 181.44174959 Ry xc contribution = -113.71607466 Ry ewald contribution = -250.49846096 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file AlPO4.save init_run : 7.30s CPU 4.09s WALL ( 1 calls) electrons : 310.13s CPU 211.01s WALL ( 1 calls) Called by init_run: wfcinit : 5.81s CPU 3.21s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 242.52s CPU 175.59s WALL ( 22 calls) sum_band : 56.06s CPU 29.34s WALL ( 22 calls) v_of_rho : 0.66s CPU 0.36s WALL ( 23 calls) v_h : 0.05s CPU 0.03s WALL ( 23 calls) v_xc : 0.60s CPU 0.32s WALL ( 23 calls) newd : 9.64s CPU 5.05s WALL ( 23 calls) mix_rho : 0.80s CPU 0.43s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.23s WALL ( 450 calls) cegterg : 237.23s CPU 172.75s WALL ( 220 calls) Called by sum_band: sum_band:bec : 6.25s CPU 3.18s WALL ( 220 calls) addusdens : 3.00s CPU 1.92s WALL ( 22 calls) Called by *egterg: h_psi : 164.43s CPU 107.34s WALL ( 985 calls) s_psi : 8.03s CPU 5.55s WALL ( 985 calls) g_psi : 0.08s CPU 0.07s WALL ( 755 calls) cdiaghg : 51.96s CPU 48.18s WALL ( 975 calls) cegterg:over : 6.16s CPU 6.07s WALL ( 755 calls) cegterg:upda : 4.70s CPU 3.58s WALL ( 755 calls) cegterg:last : 1.06s CPU 1.10s WALL ( 220 calls) cdiaghg:chol : 1.98s CPU 1.78s WALL ( 975 calls) cdiaghg:inve : 1.31s CPU 1.33s WALL ( 975 calls) cdiaghg:para : 3.72s CPU 3.61s WALL ( 1950 calls) Called by h_psi: h_psi:vloc : 145.18s CPU 93.96s WALL ( 985 calls) h_psi:vnl : 19.08s CPU 13.27s WALL ( 985 calls) add_vuspsi : 9.86s CPU 6.74s WALL ( 985 calls) General routines calbec : 14.70s CPU 9.34s WALL ( 1205 calls) fft : 2.50s CPU 1.35s WALL ( 697 calls) ffts : 0.41s CPU 0.24s WALL ( 180 calls) fftw : 179.85s CPU 111.56s WALL ( 328916 calls) interpolate : 0.94s CPU 0.51s WALL ( 180 calls) Parallel routines fft_scatter : 140.62s CPU 90.18s WALL ( 329793 calls) PWSCF : 5m23.92s CPU 3m43.27s WALL This run was terminated on: 15:50:16 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=