Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 21:28: 5 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 72 processors 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 33 26 7 2226 1550 224 Max 34 27 8 2232 1570 231 Sum 2409 1897 531 160461 112197 16415 bravais-lattice index = 14 lattice parameter (alat) = 13.0372 a.u. unit-cell volume = 3542.3821 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.037220 celldm(2)= 0.920974 celldm(3)= 1.745065 celldm(4)= 0.103053 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.920974 0.000000 ) a(3) = ( 0.000000 0.179834 1.735774 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.085807 -0.112495 ) b(3) = ( 0.000000 0.000000 0.576112 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Ba 10.00 137.32700 Ba( 1.00) I 7.00 126.90450 I( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1920373), wk = 0.0555556 k( 3) = ( 0.0000000 0.2714517 -0.0281236), wk = 0.0555556 k( 4) = ( 0.0000000 0.2714517 0.1639137), wk = 0.0555556 k( 5) = ( 0.0000000 0.2714517 -0.2201610), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5429035 0.0562473), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5429035 0.2482846), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.1920373), wk = 0.1111111 k( 10) = ( 0.3333333 0.2714517 -0.0281236), wk = 0.1111111 k( 11) = ( 0.3333333 0.2714517 0.1639137), wk = 0.1111111 k( 12) = ( 0.3333333 0.2714517 -0.2201610), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5429035 0.0562473), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5429035 0.2482846), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 160461 G-vectors FFT dimensions: ( 60, 54, 108) Smooth grid: 112197 G-vectors FFT dimensions: ( 54, 48, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 404, 148) NL pseudopotentials 2.11 Mb ( 202, 684) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2231) G-vector shells 0.02 Mb ( 2181) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.65 Mb ( 404, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 3.09 Mb ( 684, 2, 148) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 123.92946, renormalised to 124.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 70.8 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.71E-04, avg # of iterations = 4.3 total cpu time spent up to now is 36.6 secs total energy = -515.50656767 Ry Harris-Foulkes estimate = -515.74877679 Ry estimated scf accuracy < 0.47458043 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 5.4 total cpu time spent up to now is 54.1 secs total energy = -515.47844225 Ry Harris-Foulkes estimate = -515.77597059 Ry estimated scf accuracy < 0.60904599 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 5.9 total cpu time spent up to now is 71.4 secs total energy = -515.56736515 Ry Harris-Foulkes estimate = -515.71782238 Ry estimated scf accuracy < 0.49648347 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 4.4 total cpu time spent up to now is 85.3 secs total energy = -515.64339823 Ry Harris-Foulkes estimate = -515.66165325 Ry estimated scf accuracy < 0.05638030 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-05, avg # of iterations = 3.9 total cpu time spent up to now is 99.3 secs total energy = -515.65254188 Ry Harris-Foulkes estimate = -515.65389029 Ry estimated scf accuracy < 0.00295073 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-06, avg # of iterations = 7.8 total cpu time spent up to now is 118.6 secs total energy = -515.65335041 Ry Harris-Foulkes estimate = -515.65340997 Ry estimated scf accuracy < 0.00016914 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 3.0 total cpu time spent up to now is 132.0 secs total energy = -515.65339900 Ry Harris-Foulkes estimate = -515.65340813 Ry estimated scf accuracy < 0.00002828 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 144.9 secs total energy = -515.65340613 Ry Harris-Foulkes estimate = -515.65340753 Ry estimated scf accuracy < 0.00000379 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 158.3 secs total energy = -515.65340736 Ry Harris-Foulkes estimate = -515.65340762 Ry estimated scf accuracy < 0.00000082 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-10, avg # of iterations = 2.2 total cpu time spent up to now is 170.7 secs total energy = -515.65340757 Ry Harris-Foulkes estimate = -515.65340758 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-11, avg # of iterations = 3.0 total cpu time spent up to now is 185.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14025 PWs) bands (ev): -20.7784 -20.7784 -20.7560 -20.7560 -20.6325 -20.6325 -20.6285 -20.6285 -7.7395 -7.7395 -7.7098 -7.7098 -7.4623 -7.4623 -7.3444 -7.3444 -7.3393 -7.3393 -7.2388 -7.2388 -6.0834 -6.0834 -5.9805 -5.9805 -5.6614 -5.6614 -5.5339 -5.5339 -5.5188 -5.5188 -5.4144 -5.4144 -5.3731 -5.3731 -5.3475 -5.3475 -5.2165 -5.2165 -5.1852 -5.1852 -5.0976 -5.0976 -4.9562 -4.9562 -4.2655 -4.2655 -4.2343 -4.2343 -4.1880 -4.1880 -4.1519 -4.1519 -1.0194 -1.0194 -1.0007 -1.0007 -0.8961 -0.8961 -0.8743 -0.8743 -0.8712 -0.8712 -0.7832 -0.7832 1.6741 1.6741 1.9238 1.9238 2.2199 2.2199 2.3057 2.3057 2.4914 2.4914 2.6651 2.6651 2.9360 2.9360 3.1444 3.1444 3.2794 3.2794 3.3861 3.3861 3.7335 3.7335 3.8741 3.8741 4.0592 4.0592 4.2048 4.2048 4.2464 4.2464 4.4229 4.4229 4.4265 4.4265 4.6280 4.6280 4.8459 4.8459 4.9249 4.9249 5.0057 5.0057 5.1709 5.1709 5.6171 5.6171 5.7673 5.7673 5.9231 5.9231 6.0401 6.0401 6.2837 6.2837 6.2938 6.2938 6.5857 6.5857 6.6594 6.6594 8.4961 8.4961 8.8798 8.8798 8.9067 8.9067 9.2558 9.2558 9.2992 9.2992 9.4720 9.4720 9.5381 9.5381 9.7226 9.7226 9.7395 9.7395 9.8364 9.8364 10.0486 10.0486 10.1661 10.1661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1920 ( 14004 PWs) bands (ev): -20.7784 -20.7784 -20.7560 -20.7560 -20.6325 -20.6325 -20.6285 -20.6285 -7.7624 -7.7624 -7.6803 -7.6803 -7.4646 -7.4646 -7.3780 -7.3780 -7.3002 -7.3002 -7.2487 -7.2487 -6.0646 -6.0646 -6.0073 -6.0073 -5.6473 -5.6473 -5.5376 -5.5376 -5.4456 -5.4456 -5.4378 -5.4378 -5.3827 -5.3827 -5.3424 -5.3424 -5.2975 -5.2975 -5.2181 -5.2181 -5.0366 -5.0366 -4.9613 -4.9613 -4.2807 -4.2807 -4.2354 -4.2354 -4.1907 -4.1907 -4.1155 -4.1155 -1.0719 -1.0719 -0.9531 -0.9531 -0.8996 -0.8996 -0.8783 -0.8783 -0.8674 -0.8674 -0.7823 -0.7823 1.5816 1.5816 1.9906 1.9906 2.2101 2.2101 2.2676 2.2676 2.6117 2.6117 2.6825 2.6825 2.7700 2.7700 3.1634 3.1634 3.3615 3.3615 3.4526 3.4526 3.7259 3.7259 3.9280 3.9280 3.9929 3.9929 4.1588 4.1588 4.3956 4.3956 4.4256 4.4256 4.5539 4.5539 4.6557 4.6557 4.7822 4.7822 4.8738 4.8738 4.9310 4.9310 5.0269 5.0269 5.6385 5.6385 5.7322 5.7322 5.9480 5.9480 6.0891 6.0891 6.1476 6.1476 6.2900 6.2900 6.5666 6.5666 6.6695 6.6695 8.6515 8.6515 8.8246 8.8246 8.9762 8.9762 9.0983 9.0983 9.1558 9.1558 9.3842 9.3842 9.5104 9.5104 9.7263 9.7263 9.8906 9.8906 10.0376 10.0376 10.1693 10.1694 10.2092 10.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2715-0.0281 ( 14008 PWs) bands (ev): -20.7774 -20.7774 -20.7567 -20.7567 -20.6324 -20.6324 -20.6285 -20.6285 -7.7196 -7.7196 -7.7008 -7.7008 -7.4815 -7.4815 -7.3721 -7.3721 -7.2789 -7.2789 -7.2365 -7.2365 -6.1719 -6.1719 -5.9710 -5.9710 -5.6802 -5.6802 -5.5780 -5.5780 -5.4965 -5.4965 -5.4196 -5.4196 -5.3561 -5.3561 -5.3225 -5.3225 -5.2637 -5.2637 -5.1613 -5.1613 -5.0607 -5.0607 -4.9619 -4.9619 -4.3100 -4.3100 -4.2971 -4.2971 -4.2287 -4.2287 -4.1560 -4.1560 -0.9797 -0.9797 -0.9298 -0.9298 -0.8943 -0.8943 -0.8002 -0.8002 -0.7859 -0.7859 -0.7059 -0.7059 1.8097 1.8097 1.9922 1.9922 2.1799 2.1799 2.3830 2.3830 2.5040 2.5040 2.5958 2.5958 2.8930 2.8930 3.1262 3.1262 3.3662 3.3662 3.6018 3.6018 3.8472 3.8472 4.0348 4.0348 4.1094 4.1094 4.2150 4.2150 4.3663 4.3663 4.4642 4.4642 4.5825 4.5825 4.6850 4.6850 4.7494 4.7494 4.8003 4.8003 4.8897 4.8897 5.1331 5.1331 5.2587 5.2587 5.2826 5.2826 5.8881 5.8881 6.0088 6.0088 6.2228 6.2228 6.2681 6.2681 6.5346 6.5346 6.6189 6.6189 8.7020 8.7020 8.7485 8.7485 8.8691 8.8691 9.1175 9.1175 9.2961 9.2961 9.3572 9.3572 9.4066 9.4066 9.5417 9.5417 9.6282 9.6282 9.7256 9.7256 9.9252 9.9252 9.9868 9.9869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2715 0.1639 ( 14019 PWs) bands (ev): -20.7774 -20.7774 -20.7567 -20.7567 -20.6324 -20.6324 -20.6285 -20.6285 -7.7530 -7.7530 -7.6573 -7.6573 -7.4794 -7.4794 -7.3826 -7.3826 -7.2844 -7.2844 -7.2334 -7.2334 -6.1812 -6.1812 -5.9901 -5.9901 -5.6818 -5.6818 -5.5265 -5.5265 -5.4633 -5.4633 -5.4136 -5.4136 -5.3578 -5.3578 -5.3284 -5.3284 -5.2412 -5.2412 -5.1940 -5.1940 -5.0799 -5.0799 -5.0004 -5.0004 -4.3241 -4.3241 -4.2926 -4.2926 -4.2197 -4.2197 -4.1401 -4.1401 -1.0036 -1.0036 -0.9001 -0.9001 -0.8959 -0.8959 -0.8254 -0.8254 -0.7968 -0.7968 -0.6678 -0.6678 1.8077 1.8077 2.0283 2.0283 2.1467 2.1467 2.3067 2.3067 2.5162 2.5162 2.6595 2.6595 2.9005 2.9005 3.1308 3.1308 3.4204 3.4204 3.5287 3.5287 3.8586 3.8586 4.0044 4.0044 4.1022 4.1022 4.2022 4.2022 4.3738 4.3738 4.4663 4.4663 4.5908 4.5908 4.6407 4.6407 4.7374 4.7374 4.8216 4.8216 4.9875 4.9875 5.1408 5.1408 5.1688 5.1688 5.2320 5.2320 5.8887 5.8887 5.9907 5.9907 6.2672 6.2672 6.4112 6.4112 6.5128 6.5128 6.6287 6.6287 8.6379 8.6379 8.8244 8.8244 8.8860 8.8860 9.1399 9.1399 9.1677 9.1677 9.2570 9.2570 9.3326 9.3326 9.5467 9.5467 9.7355 9.7355 9.7656 9.7656 9.8425 9.8425 10.0006 10.0006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2715-0.2202 ( 14004 PWs) bands (ev): -20.7774 -20.7774 -20.7567 -20.7567 -20.6324 -20.6324 -20.6284 -20.6284 -7.7569 -7.7569 -7.6564 -7.6564 -7.4786 -7.4786 -7.3827 -7.3827 -7.2829 -7.2829 -7.2300 -7.2300 -6.1679 -6.1679 -5.9740 -5.9740 -5.7123 -5.7123 -5.5631 -5.5631 -5.4596 -5.4596 -5.4354 -5.4354 -5.3706 -5.3706 -5.3305 -5.3305 -5.2648 -5.2648 -5.1133 -5.1133 -5.0708 -5.0708 -4.9989 -4.9989 -4.3118 -4.3118 -4.2550 -4.2550 -4.2169 -4.2169 -4.1863 -4.1863 -1.0261 -1.0261 -0.8984 -0.8984 -0.8912 -0.8912 -0.8254 -0.8254 -0.7956 -0.7956 -0.6670 -0.6670 1.8091 1.8091 1.9902 1.9902 2.1615 2.1615 2.2834 2.2834 2.5701 2.5701 2.6357 2.6357 2.8430 2.8430 3.2170 3.2170 3.3985 3.3985 3.6358 3.6358 3.8042 3.8042 3.9810 3.9810 4.1706 4.1706 4.2309 4.2309 4.4266 4.4266 4.5495 4.5495 4.5866 4.5866 4.6292 4.6292 4.7013 4.7013 4.7739 4.7739 4.9091 4.9091 5.0967 5.0967 5.1273 5.1273 5.2478 5.2478 5.9545 5.9545 6.0578 6.0578 6.1805 6.1805 6.2596 6.2596 6.5441 6.5441 6.6037 6.6037 8.6571 8.6571 8.7822 8.7823 8.8803 8.8803 8.9434 8.9434 9.1887 9.1887 9.2275 9.2275 9.4892 9.4892 9.6378 9.6378 9.6573 9.6573 9.8605 9.8605 9.8844 9.8844 10.0334 10.0334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5429 0.0562 ( 14016 PWs) bands (ev): -20.7762 -20.7762 -20.7575 -20.7575 -20.6323 -20.6323 -20.6284 -20.6284 -7.7207 -7.7207 -7.6810 -7.6810 -7.4738 -7.4738 -7.3895 -7.3895 -7.2462 -7.2462 -7.2283 -7.2283 -6.1978 -6.1978 -6.0239 -6.0239 -5.7664 -5.7664 -5.5377 -5.5377 -5.5219 -5.5219 -5.4505 -5.4505 -5.3588 -5.3588 -5.2741 -5.2741 -5.2298 -5.2298 -5.1656 -5.1656 -4.9995 -4.9995 -4.9935 -4.9935 -4.3947 -4.3947 -4.3335 -4.3335 -4.2647 -4.2647 -4.1364 -4.1364 -0.9936 -0.9936 -0.9896 -0.9896 -0.9126 -0.9126 -0.8125 -0.8125 -0.6077 -0.6077 -0.4362 -0.4362 1.9864 1.9864 2.1466 2.1466 2.2821 2.2821 2.3976 2.3976 2.4996 2.4996 2.5622 2.5622 2.8218 2.8218 3.1469 3.1469 3.4668 3.4668 3.6335 3.6335 3.9002 3.9002 4.0089 4.0089 4.1038 4.1038 4.2733 4.2733 4.3966 4.3966 4.4341 4.4341 4.4597 4.4597 4.5295 4.5295 4.5672 4.5672 4.8121 4.8121 5.0413 5.0413 5.1248 5.1248 5.2252 5.2252 5.3337 5.3337 5.7514 5.7514 5.8614 5.8614 6.1569 6.1569 6.4712 6.4712 6.4901 6.4901 6.5565 6.5565 8.3230 8.3230 8.4524 8.4524 8.5814 8.5814 8.9406 8.9406 9.1529 9.1529 9.3416 9.3416 9.3618 9.3618 9.5122 9.5122 9.5272 9.5272 9.7101 9.7102 9.7375 9.7375 9.9431 9.9432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5429 0.2483 ( 13999 PWs) bands (ev): -20.7762 -20.7762 -20.7575 -20.7575 -20.6323 -20.6323 -20.6284 -20.6284 -7.7505 -7.7505 -7.6417 -7.6417 -7.4613 -7.4613 -7.4054 -7.4054 -7.2765 -7.2765 -7.2035 -7.2035 -6.2183 -6.2183 -6.0304 -6.0304 -5.7242 -5.7242 -5.5229 -5.5229 -5.5064 -5.5064 -5.4251 -5.4251 -5.3507 -5.3507 -5.3228 -5.3228 -5.2470 -5.2470 -5.1669 -5.1669 -5.0927 -5.0927 -4.9361 -4.9361 -4.3434 -4.3434 -4.3218 -4.3218 -4.2574 -4.2574 -4.1831 -4.1831 -1.0778 -1.0778 -0.9176 -0.9176 -0.9003 -0.9003 -0.8123 -0.8123 -0.6194 -0.6194 -0.4195 -0.4195 2.0434 2.0434 2.1168 2.1168 2.2214 2.2214 2.3886 2.3886 2.4352 2.4352 2.6182 2.6182 2.9708 2.9708 3.1546 3.1546 3.4014 3.4014 3.6466 3.6466 3.8601 3.8601 4.0328 4.0328 4.0900 4.0900 4.2122 4.2122 4.2553 4.2553 4.3076 4.3076 4.4742 4.4742 4.5887 4.5887 4.7478 4.7478 4.8340 4.8340 4.9886 4.9886 5.1546 5.1546 5.2230 5.2230 5.2629 5.2629 5.8188 5.8188 6.0289 6.0289 6.1381 6.1381 6.3799 6.3799 6.5005 6.5005 6.5410 6.5410 8.4145 8.4145 8.4468 8.4468 8.7305 8.7305 8.9542 8.9542 9.0800 9.0800 9.2326 9.2326 9.3111 9.3111 9.4709 9.4709 9.5068 9.5068 9.7827 9.7827 9.8211 9.8211 9.8924 9.8924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 13998 PWs) bands (ev): -20.7727 -20.7727 -20.7615 -20.7615 -20.6314 -20.6314 -20.6294 -20.6294 -7.7500 -7.7500 -7.7328 -7.7328 -7.4818 -7.4818 -7.4373 -7.4373 -7.2580 -7.2580 -7.2080 -7.2080 -6.1772 -6.1772 -6.1197 -6.1197 -5.5402 -5.5402 -5.5094 -5.5094 -5.4672 -5.4672 -5.4269 -5.4269 -5.3668 -5.3668 -5.3379 -5.3379 -5.1469 -5.1469 -5.0718 -5.0718 -5.0212 -5.0212 -4.9715 -4.9715 -4.3960 -4.3960 -4.3577 -4.3577 -4.1437 -4.1437 -4.1280 -4.1280 -1.0842 -1.0842 -1.0358 -1.0358 -0.8055 -0.8055 -0.7749 -0.7749 -0.7630 -0.7630 -0.7486 -0.7486 1.8041 1.8041 1.8915 1.8915 2.2584 2.2584 2.2985 2.2985 2.5986 2.5986 2.6472 2.6472 3.0953 3.0953 3.2016 3.2016 3.2877 3.2877 3.4555 3.4555 3.6909 3.6909 3.8812 3.8812 4.0803 4.0803 4.1356 4.1356 4.2094 4.2094 4.4715 4.4715 4.4991 4.4991 4.5673 4.5673 4.7375 4.7375 4.8519 4.8519 4.9365 4.9365 5.0730 5.0730 5.5666 5.5666 5.6882 5.6882 5.7191 5.7191 5.7374 5.7374 5.8408 5.8408 5.8800 5.8800 6.2530 6.2530 6.3044 6.3044 8.3418 8.3418 8.7438 8.7438 8.7965 8.7965 9.1893 9.1893 9.3500 9.3500 9.5240 9.5240 9.6311 9.6311 9.6808 9.6808 9.8155 9.8155 9.9680 9.9680 10.1942 10.1942 10.2270 10.2270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1920 ( 14007 PWs) bands (ev): -20.7727 -20.7727 -20.7615 -20.7615 -20.6314 -20.6314 -20.6294 -20.6294 -7.7587 -7.7587 -7.7197 -7.7197 -7.4873 -7.4873 -7.4441 -7.4441 -7.2494 -7.2494 -7.2085 -7.2085 -6.1737 -6.1737 -6.1196 -6.1196 -5.5696 -5.5696 -5.4965 -5.4965 -5.4506 -5.4506 -5.4065 -5.4065 -5.3556 -5.3556 -5.3392 -5.3392 -5.1925 -5.1925 -5.1218 -5.1218 -4.9879 -4.9879 -4.9437 -4.9437 -4.4137 -4.4137 -4.3736 -4.3736 -4.1400 -4.1400 -4.0938 -4.0938 -1.0571 -1.0571 -1.0226 -1.0226 -0.8294 -0.8294 -0.7986 -0.7986 -0.7594 -0.7594 -0.7525 -0.7525 1.7658 1.7658 1.9193 1.9193 2.1704 2.1704 2.2947 2.2947 2.6066 2.6066 2.7162 2.7162 3.0286 3.0286 3.2743 3.2743 3.3260 3.3260 3.4894 3.4894 3.7517 3.7517 3.8871 3.8871 4.0385 4.0385 4.1123 4.1123 4.2940 4.2940 4.4499 4.4499 4.5226 4.5226 4.6111 4.6111 4.6867 4.6867 4.7956 4.7956 4.8885 4.8885 5.0642 5.0642 5.5401 5.5401 5.5687 5.5687 5.6718 5.6718 5.7898 5.7898 5.8612 5.8612 5.9818 5.9818 6.2340 6.2340 6.2791 6.2791 8.5303 8.5303 8.6759 8.6759 8.9161 8.9161 9.0527 9.0527 9.3354 9.3354 9.4298 9.4298 9.6849 9.6849 9.8382 9.8382 9.8615 9.8615 9.9799 9.9799 10.0441 10.0442 10.1094 10.1094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2715-0.0281 ( 14014 PWs) bands (ev): -20.7721 -20.7721 -20.7618 -20.7618 -20.6314 -20.6314 -20.6294 -20.6294 -7.7257 -7.7257 -7.6996 -7.6996 -7.4895 -7.4895 -7.4215 -7.4215 -7.2710 -7.2710 -7.2216 -7.2216 -6.2304 -6.2304 -6.0976 -6.0976 -5.6448 -5.6448 -5.5555 -5.5555 -5.5160 -5.5160 -5.4654 -5.4654 -5.3866 -5.3866 -5.3304 -5.3304 -5.1080 -5.1080 -5.0438 -5.0438 -4.9901 -4.9901 -4.9345 -4.9345 -4.3628 -4.3628 -4.3189 -4.3189 -4.2139 -4.2139 -4.1483 -4.1483 -1.0177 -1.0177 -0.9484 -0.9484 -0.8429 -0.8429 -0.8266 -0.8266 -0.6828 -0.6828 -0.6105 -0.6105 1.9183 1.9183 1.9863 1.9863 2.3004 2.3004 2.3854 2.3854 2.5474 2.5474 2.6398 2.6398 3.0906 3.0906 3.2575 3.2575 3.3307 3.3307 3.4917 3.4917 3.7637 3.7637 3.8444 3.8444 4.0882 4.0882 4.1747 4.1747 4.2948 4.2948 4.3793 4.3793 4.5744 4.5744 4.6204 4.6204 4.7235 4.7235 4.8057 4.8057 4.8790 4.8790 4.9897 4.9897 5.2353 5.2353 5.2874 5.2874 5.7194 5.7194 5.7334 5.7334 5.9186 5.9186 6.0047 6.0047 6.2220 6.2220 6.3130 6.3130 8.4148 8.4148 8.6379 8.6379 8.8978 8.8978 8.9934 8.9934 9.1835 9.1835 9.3714 9.3714 9.5496 9.5496 9.6605 9.6606 9.6750 9.6750 9.8486 9.8486 9.9775 9.9775 10.0157 10.0157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2715 0.1639 ( 13996 PWs) bands (ev): -20.7721 -20.7721 -20.7618 -20.7618 -20.6314 -20.6314 -20.6294 -20.6294 -7.7346 -7.7346 -7.6819 -7.6819 -7.4964 -7.4964 -7.4277 -7.4277 -7.2682 -7.2682 -7.2216 -7.2216 -6.2368 -6.2368 -6.1046 -6.1046 -5.6418 -5.6418 -5.5417 -5.5417 -5.5045 -5.5045 -5.4475 -5.4475 -5.3517 -5.3517 -5.3282 -5.3282 -5.1473 -5.1473 -5.0685 -5.0685 -4.9926 -4.9926 -4.9445 -4.9445 -4.3817 -4.3817 -4.3349 -4.3349 -4.2002 -4.2002 -4.1207 -4.1207 -1.0369 -1.0369 -0.9345 -0.9345 -0.8508 -0.8508 -0.8180 -0.8180 -0.6806 -0.6806 -0.5938 -0.5938 1.9877 1.9877 2.0434 2.0434 2.1964 2.1964 2.3053 2.3053 2.5356 2.5356 2.6472 2.6472 3.0447 3.0447 3.2739 3.2739 3.3837 3.3837 3.4833 3.4833 3.7667 3.7667 3.8120 3.8120 4.0167 4.0167 4.1817 4.1817 4.3252 4.3252 4.5011 4.5011 4.5458 4.5458 4.6087 4.6087 4.7542 4.7542 4.8188 4.8188 4.9002 4.9002 5.0204 5.0204 5.1845 5.1845 5.2512 5.2512 5.6570 5.6570 5.7397 5.7397 5.9656 5.9656 6.0589 6.0589 6.1546 6.1546 6.3831 6.3831 8.5401 8.5401 8.7071 8.7071 8.8950 8.8950 8.9981 8.9981 9.2206 9.2206 9.3124 9.3124 9.4477 9.4477 9.6623 9.6623 9.7151 9.7151 9.7750 9.7750 9.9224 9.9224 9.9505 9.9505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2715-0.2202 ( 14025 PWs) bands (ev): -20.7721 -20.7721 -20.7618 -20.7618 -20.6314 -20.6314 -20.6294 -20.6294 -7.7385 -7.7385 -7.6847 -7.6847 -7.4928 -7.4928 -7.4230 -7.4230 -7.2684 -7.2684 -7.2194 -7.2194 -6.2290 -6.2290 -6.0981 -6.0981 -5.6700 -5.6700 -5.5627 -5.5627 -5.4931 -5.4931 -5.4667 -5.4667 -5.3713 -5.3713 -5.3182 -5.3182 -5.1309 -5.1309 -5.0443 -5.0443 -4.9981 -4.9981 -4.9300 -4.9300 -4.3648 -4.3648 -4.3368 -4.3368 -4.1799 -4.1799 -4.1514 -4.1514 -1.0354 -1.0354 -0.9382 -0.9382 -0.8409 -0.8409 -0.8078 -0.8078 -0.7083 -0.7083 -0.6012 -0.6012 1.9425 1.9425 1.9948 1.9948 2.1815 2.1815 2.3919 2.3919 2.5159 2.5159 2.7040 2.7040 3.0981 3.0981 3.2290 3.2290 3.4062 3.4062 3.4774 3.4774 3.7732 3.7732 3.9045 3.9045 4.0682 4.0682 4.1940 4.1940 4.2693 4.2693 4.4155 4.4155 4.5989 4.5989 4.6462 4.6462 4.7047 4.7047 4.7833 4.7833 4.8766 4.8766 4.9875 4.9875 5.1922 5.1922 5.2438 5.2438 5.6913 5.6913 5.7769 5.7769 5.9213 5.9213 5.9584 5.9584 6.1995 6.1995 6.3648 6.3648 8.5311 8.5311 8.7330 8.7330 8.8561 8.8561 8.9083 8.9083 9.0183 9.0183 9.3563 9.3563 9.4462 9.4462 9.6566 9.6566 9.7522 9.7522 9.8100 9.8100 9.8966 9.8966 10.0517 10.0518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5429 0.0562 ( 14022 PWs) bands (ev): -20.7715 -20.7715 -20.7621 -20.7621 -20.6313 -20.6313 -20.6293 -20.6293 -7.7046 -7.7046 -7.6808 -7.6808 -7.4647 -7.4647 -7.3770 -7.3770 -7.3236 -7.3236 -7.2334 -7.2334 -6.2185 -6.2185 -6.1402 -6.1402 -5.7670 -5.7670 -5.6763 -5.6763 -5.5113 -5.5113 -5.4723 -5.4723 -5.3832 -5.3832 -5.3270 -5.3270 -5.0508 -5.0508 -5.0238 -5.0238 -4.9579 -4.9579 -4.9183 -4.9183 -4.3555 -4.3555 -4.3023 -4.3023 -4.2453 -4.2453 -4.1486 -4.1486 -1.0500 -1.0500 -0.9701 -0.9701 -0.9005 -0.9005 -0.8705 -0.8705 -0.4733 -0.4733 -0.3720 -0.3720 1.9842 1.9842 2.2596 2.2596 2.3694 2.3694 2.4446 2.4446 2.5501 2.5501 2.7547 2.7547 3.0804 3.0804 3.1558 3.1558 3.2494 3.2494 3.4950 3.4950 3.7644 3.7644 3.9257 3.9257 4.0909 4.0909 4.1614 4.1614 4.2448 4.2448 4.2959 4.2959 4.3348 4.3348 4.4373 4.4373 4.6986 4.6986 4.7819 4.7819 4.8221 4.8221 4.9706 4.9706 5.1572 5.1572 5.2807 5.2807 5.7522 5.7522 5.7767 5.7767 6.0931 6.0931 6.1386 6.1386 6.2752 6.2752 6.3325 6.3325 8.3739 8.3739 8.3962 8.3962 8.6020 8.6020 8.6175 8.6175 8.9697 8.9697 8.9824 8.9824 9.5183 9.5183 9.6595 9.6595 9.6978 9.6978 9.7694 9.7694 10.1010 10.1011 10.1439 10.1439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5429 0.2483 ( 14022 PWs) bands (ev): -20.7715 -20.7715 -20.7621 -20.7621 -20.6313 -20.6313 -20.6293 -20.6293 -7.7151 -7.7151 -7.6626 -7.6626 -7.4661 -7.4661 -7.3949 -7.3949 -7.3192 -7.3192 -7.2269 -7.2269 -6.2323 -6.2323 -6.1499 -6.1499 -5.7273 -5.7273 -5.6470 -5.6470 -5.5048 -5.5048 -5.4723 -5.4723 -5.3768 -5.3768 -5.3370 -5.3370 -5.1403 -5.1403 -5.0593 -5.0593 -4.9370 -4.9370 -4.8753 -4.8753 -4.3416 -4.3416 -4.2969 -4.2969 -4.2304 -4.2304 -4.1703 -4.1703 -1.1100 -1.1100 -0.9620 -0.9620 -0.8687 -0.8687 -0.8522 -0.8522 -0.4634 -0.4634 -0.3592 -0.3592 2.0115 2.0115 2.2285 2.2285 2.3806 2.3806 2.4312 2.4312 2.5267 2.5267 2.6980 2.6980 3.0592 3.0592 3.1668 3.1668 3.3207 3.3207 3.4701 3.4701 3.7507 3.7507 3.9034 3.9034 4.0693 4.0693 4.1348 4.1348 4.2404 4.2404 4.3047 4.3047 4.3770 4.3770 4.4808 4.4808 4.7059 4.7059 4.7873 4.7873 4.8591 4.8591 4.9534 4.9534 5.1597 5.1597 5.3025 5.3025 5.7494 5.7494 5.7747 5.7747 5.9924 5.9924 6.1459 6.1459 6.2864 6.2864 6.3853 6.3853 8.3657 8.3657 8.5472 8.5472 8.6258 8.6258 8.7644 8.7644 9.0472 9.0472 9.1704 9.1704 9.3017 9.3017 9.5555 9.5555 9.5776 9.5776 9.7632 9.7632 9.9257 9.9257 10.0238 10.0238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3423 ev ! total energy = -515.65340759 Ry Harris-Foulkes estimate = -515.65340759 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2.69177195 Ry hartree contribution = 55.47651405 Ry xc contribution = -174.29361873 Ry ewald contribution = -394.14453096 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Ba2P7I.save init_run : 4.65s CPU 4.80s WALL ( 1 calls) electrons : 175.40s CPU 176.84s WALL ( 1 calls) Called by init_run: wfcinit : 3.89s CPU 3.96s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 151.63s CPU 152.84s WALL ( 12 calls) sum_band : 20.35s CPU 20.53s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.07s WALL ( 12 calls) newd : 3.47s CPU 3.51s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.36s WALL ( 350 calls) cegterg : 144.91s CPU 145.98s WALL ( 168 calls) Called by sum_band: sum_band:bec : 4.14s CPU 4.13s WALL ( 168 calls) addusdens : 1.38s CPU 1.40s WALL ( 12 calls) Called by *egterg: h_psi : 85.08s CPU 86.19s WALL ( 882 calls) s_psi : 15.47s CPU 15.40s WALL ( 882 calls) g_psi : 0.14s CPU 0.11s WALL ( 700 calls) cdiaghg : 32.75s CPU 32.85s WALL ( 854 calls) cegterg:over : 5.75s CPU 5.76s WALL ( 700 calls) cegterg:upda : 4.19s CPU 4.24s WALL ( 700 calls) cegterg:last : 1.50s CPU 1.49s WALL ( 168 calls) cdiaghg:chol : 1.56s CPU 1.62s WALL ( 854 calls) cdiaghg:inve : 1.26s CPU 1.26s WALL ( 854 calls) cdiaghg:para : 2.55s CPU 2.56s WALL ( 1708 calls) Called by h_psi: h_psi:vloc : 59.99s CPU 61.16s WALL ( 882 calls) h_psi:vnl : 24.83s CPU 24.85s WALL ( 882 calls) add_vuspsi : 13.25s CPU 13.33s WALL ( 882 calls) General routines calbec : 15.54s CPU 15.51s WALL ( 1050 calls) fft : 0.18s CPU 0.19s WALL ( 366 calls) ffts : 0.05s CPU 0.04s WALL ( 96 calls) fftw : 67.48s CPU 68.91s WALL ( 332144 calls) interpolate : 0.09s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 39.07s CPU 39.97s WALL ( 332606 calls) PWSCF : 3m 8.11s CPU 3m12.73s WALL This run was terminated on: 21:31:17 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=