Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:21 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 40 28 8 2488 1488 218 Max 41 29 9 2498 1511 226 Sum 2881 2049 579 179589 107923 15967 bravais-lattice index = 14 lattice parameter (alat) = 8.0145 a.u. unit-cell volume = 1857.4462 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 158.00 number of Kohn-Sham states= 190 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 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)= 8.014517 celldm(2)= 1.759921 celldm(3)= 2.050176 celldm(4)= 0.000000 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 1.759921 0.000000 ) a(3) = ( 0.000000 0.000000 2.050176 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.568207 -0.000000 ) b(3) = ( 0.000000 0.000000 0.487763 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 In 13.00 114.81800 In( 1.00) Ca 10.00 40.07800 Ca( 1.00) Ir 17.00 192.21700 Ir( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( -1.0250878 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0250878 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0250878 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -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 ) ( -1.0250878 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1625877), wk = 0.0370370 k( 3) = ( 0.0000000 0.1894025 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1894025 0.1625877), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1625877), wk = 0.0740741 k( 7) = ( 0.1666667 0.1894025 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1894025 0.1625877), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1625877), wk = 0.0740741 k( 11) = ( 0.3333333 0.1894025 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1894025 0.1625877), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1625877), wk = 0.0370370 k( 15) = ( -0.5000000 0.1894025 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1894025 0.1625877), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 179589 G-vectors FFT dimensions: ( 45, 81, 96) Smooth grid: 107923 G-vectors FFT dimensions: ( 40, 72, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.12 Mb ( 386, 190) NL pseudopotentials 1.20 Mb ( 193, 408) Each V/rho on FFT grid 0.11 Mb ( 7290) Each G-vector array 0.02 Mb ( 2496) G-vector shells 0.01 Mb ( 1241) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.48 Mb ( 386, 760) Each subspace H/S matrix 0.24 Mb ( 126, 126) Each matrix 2.37 Mb ( 408, 2, 190) Arrays for rho mixing 0.89 Mb ( 7290, 8) Initial potential from superposition of free atoms starting charge 157.96654, renormalised to 158.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 13.8 secs per-process dynamical memory: 65.8 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.07E-04, avg # of iterations = 2.4 total cpu time spent up to now is 53.8 secs total energy = -1721.55110000 Ry Harris-Foulkes estimate = -1722.58931386 Ry estimated scf accuracy < 1.25257497 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 6.1 total cpu time spent up to now is 83.6 secs total energy = -1719.24588574 Ry Harris-Foulkes estimate = -1724.97285886 Ry estimated scf accuracy < 27.20006488 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 4.2 total cpu time spent up to now is 108.9 secs total energy = -1722.30348610 Ry Harris-Foulkes estimate = -1722.43525061 Ry estimated scf accuracy < 0.46199652 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 5.6 total cpu time spent up to now is 129.7 secs total energy = -1722.34136217 Ry Harris-Foulkes estimate = -1722.37057231 Ry estimated scf accuracy < 0.11687797 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-05, avg # of iterations = 4.9 total cpu time spent up to now is 150.2 secs total energy = -1722.34771455 Ry Harris-Foulkes estimate = -1722.35503733 Ry estimated scf accuracy < 0.03002394 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 4.0 total cpu time spent up to now is 168.0 secs total energy = -1722.35084116 Ry Harris-Foulkes estimate = -1722.35110506 Ry estimated scf accuracy < 0.00061525 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-07, avg # of iterations = 6.3 total cpu time spent up to now is 199.1 secs total energy = -1722.35109788 Ry Harris-Foulkes estimate = -1722.35112859 Ry estimated scf accuracy < 0.00012374 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 213.9 secs total energy = -1722.35110664 Ry Harris-Foulkes estimate = -1722.35110956 Ry estimated scf accuracy < 0.00000986 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.9 total cpu time spent up to now is 234.1 secs total energy = -1722.35110892 Ry Harris-Foulkes estimate = -1722.35110904 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-10, avg # of iterations = 3.1 total cpu time spent up to now is 254.4 secs total energy = -1722.35110897 Ry Harris-Foulkes estimate = -1722.35110900 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-11, avg # of iterations = 3.1 total cpu time spent up to now is 272.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13501 PWs) bands (ev): -79.2149 -79.2149 -79.2149 -79.2149 -46.0908 -46.0908 -46.0905 -46.0905 -32.6550 -32.6550 -32.6532 -32.6532 -32.5552 -32.5552 -32.5545 -32.5545 -29.1078 -29.1078 -29.1073 -29.1073 -10.3911 -10.3911 -10.3858 -10.3858 -10.0361 -10.0361 -10.0284 -10.0284 -9.9809 -9.9809 -9.9807 -9.9807 -3.0185 -3.0185 -2.9407 -2.9407 -2.9266 -2.9266 -2.9018 -2.9018 -2.8658 -2.8658 -2.7872 -2.7872 -2.7627 -2.7627 -2.7405 -2.7405 -2.7198 -2.7198 -2.7020 -2.7020 -2.6465 -2.6465 -2.6374 -2.6374 -2.6351 -2.6351 -2.6136 -2.6136 -2.6097 -2.6097 -2.5875 -2.5875 -2.1577 -2.1577 -2.1200 -2.1200 -2.0791 -2.0791 -2.0577 -2.0577 -2.0269 -2.0269 -1.9962 -1.9962 -1.9313 -1.9313 -1.9025 -1.9025 -1.8993 -1.8993 -1.8897 -1.8897 -1.8611 -1.8611 -1.8503 -1.8503 -1.7997 -1.7997 -1.7971 -1.7971 -1.7941 -1.7941 -1.7585 -1.7585 -1.7166 -1.7166 -1.7117 -1.7117 -1.6799 -1.6799 -1.6720 -1.6720 -1.6677 -1.6677 -1.6638 -1.6638 -1.6580 -1.6580 -1.6171 -1.6171 2.4221 2.4221 4.4077 4.4077 4.5981 4.5981 5.9800 5.9800 6.2246 6.2246 7.1848 7.1848 7.6111 7.6111 8.0731 8.0731 8.7870 8.7870 9.0244 9.0244 9.0324 9.0324 9.3635 9.3635 9.5463 9.5463 9.6587 9.6587 9.9071 9.9071 9.9397 9.9397 10.3547 10.3547 10.5042 10.5042 11.3118 11.3118 11.5456 11.5456 11.7092 11.7092 13.0947 13.0947 13.8473 13.8473 13.9988 13.9988 14.0748 14.0748 14.3033 14.3033 14.3041 14.3041 14.3835 14.3835 14.6820 14.6820 14.7192 14.7192 14.9922 14.9922 14.9939 14.9939 15.0628 15.0628 15.3593 15.3593 15.4951 15.4951 15.7925 15.7925 16.1631 16.1631 16.1838 16.1838 16.2522 16.2522 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1626 ( 13520 PWs) bands (ev): -79.2149 -79.2149 -79.2149 -79.2149 -46.0907 -46.0907 -46.0906 -46.0906 -32.6546 -32.6546 -32.6537 -32.6537 -32.5550 -32.5550 -32.5547 -32.5547 -29.1076 -29.1076 -29.1074 -29.1074 -10.3898 -10.3898 -10.3871 -10.3871 -10.0343 -10.0343 -10.0304 -10.0304 -9.9809 -9.9809 -9.9807 -9.9807 -2.9963 -2.9963 -2.9522 -2.9522 -2.9278 -2.9278 -2.9115 -2.9115 -2.8443 -2.8443 -2.7972 -2.7972 -2.7725 -2.7725 -2.7539 -2.7539 -2.7155 -2.7155 -2.7061 -2.7061 -2.6440 -2.6440 -2.6410 -2.6410 -2.6288 -2.6288 -2.6207 -2.6207 -2.6014 -2.6014 -2.5917 -2.5917 -2.1426 -2.1426 -2.1166 -2.1166 -2.0876 -2.0876 -2.0647 -2.0647 -2.0317 -2.0317 -2.0193 -2.0193 -1.9029 -1.9029 -1.8958 -1.8958 -1.8852 -1.8852 -1.8728 -1.8728 -1.8607 -1.8607 -1.8381 -1.8381 -1.8159 -1.8159 -1.7989 -1.7989 -1.7794 -1.7794 -1.7558 -1.7558 -1.7334 -1.7334 -1.7161 -1.7161 -1.7000 -1.7000 -1.6796 -1.6796 -1.6682 -1.6682 -1.6613 -1.6613 -1.6422 -1.6422 -1.6302 -1.6302 2.6601 2.6601 3.3688 3.3688 5.7053 5.7053 6.2770 6.2770 6.5038 6.5038 6.8575 6.8575 6.9527 6.9527 7.8807 7.8807 8.8509 8.8509 8.9325 8.9325 9.2808 9.2808 9.3979 9.3979 9.5662 9.5662 9.6377 9.6377 9.8582 9.8582 10.0423 10.0423 10.5428 10.5428 10.6324 10.6324 11.1590 11.1590 11.6708 11.6708 11.9700 11.9700 12.5398 12.5398 12.8974 12.8974 13.2188 13.2188 14.2304 14.2304 14.2923 14.2923 14.4460 14.4460 14.6171 14.6171 14.7181 14.7181 14.7688 14.7688 14.9642 14.9642 15.2112 15.2112 15.2593 15.2593 15.5423 15.5423 15.6361 15.6361 15.9090 15.9090 16.0327 16.0327 16.2707 16.2707 16.5237 16.5237 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1894-0.0000 ( 13502 PWs) bands (ev): -79.2149 -79.2149 -79.2149 -79.2149 -46.0908 -46.0908 -46.0905 -46.0905 -32.6550 -32.6550 -32.6532 -32.6532 -32.5552 -32.5552 -32.5545 -32.5545 -29.1077 -29.1077 -29.1073 -29.1073 -10.3912 -10.3912 -10.3860 -10.3860 -10.0361 -10.0361 -10.0285 -10.0285 -9.9812 -9.9812 -9.9810 -9.9810 -3.0184 -3.0184 -2.9413 -2.9413 -2.9274 -2.9274 -2.9031 -2.9031 -2.8663 -2.8663 -2.7831 -2.7831 -2.7653 -2.7653 -2.7456 -2.7456 -2.7055 -2.7055 -2.6893 -2.6893 -2.6626 -2.6626 -2.6561 -2.6561 -2.6367 -2.6367 -2.6111 -2.6111 -2.5988 -2.5988 -2.5913 -2.5913 -2.1548 -2.1548 -2.1206 -2.1206 -2.0750 -2.0750 -2.0613 -2.0613 -2.0224 -2.0224 -1.9911 -1.9911 -1.9307 -1.9307 -1.9030 -1.9030 -1.8951 -1.8951 -1.8906 -1.8906 -1.8519 -1.8519 -1.8281 -1.8281 -1.8214 -1.8214 -1.8033 -1.8033 -1.7818 -1.7818 -1.7618 -1.7618 -1.7376 -1.7376 -1.7246 -1.7246 -1.6995 -1.6995 -1.6854 -1.6854 -1.6744 -1.6744 -1.6518 -1.6518 -1.6360 -1.6360 -1.5960 -1.5960 2.5772 2.5772 4.1513 4.1513 4.7232 4.7232 5.3483 5.3483 6.3130 6.3130 6.8903 6.8903 8.3785 8.3785 8.5873 8.5873 8.8193 8.8193 8.9340 8.9340 9.0860 9.0860 9.4784 9.4784 9.5763 9.5763 9.7248 9.7248 9.8465 9.8465 10.1295 10.1295 10.3685 10.3685 11.2241 11.2241 11.4279 11.4279 11.5541 11.5541 11.7871 11.7871 11.9525 11.9525 13.2483 13.2483 13.3210 13.3210 13.6297 13.6297 13.8424 13.8424 13.9471 13.9471 14.1499 14.1499 14.1818 14.1818 14.6884 14.6884 14.9618 14.9618 15.0752 15.0752 15.1226 15.1226 15.5493 15.5493 15.8415 15.8415 15.9643 15.9643 16.0620 16.0620 16.1569 16.1569 16.3610 16.3610 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1894 0.1626 ( 13510 PWs) bands (ev): -79.2149 -79.2149 -79.2149 -79.2149 -46.0907 -46.0907 -46.0906 -46.0906 -32.6545 -32.6545 -32.6537 -32.6537 -32.5550 -32.5550 -32.5547 -32.5547 -29.1076 -29.1076 -29.1074 -29.1074 -10.3899 -10.3899 -10.3873 -10.3873 -10.0342 -10.0342 -10.0305 -10.0305 -9.9811 -9.9811 -9.9810 -9.9810 -2.9963 -2.9963 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14.2218 14.2218 14.3405 14.3405 14.4634 14.4634 14.5528 14.5528 14.6346 14.6346 14.7713 14.7713 15.0775 15.0775 15.6205 15.6205 15.6941 15.6941 15.7789 15.7789 15.9360 15.9360 16.1812 16.1812 16.1969 16.1969 16.4365 16.4365 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9866 0.9866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 13489 PWs) bands (ev): -79.2149 -79.2149 -79.2149 -79.2149 -46.0907 -46.0907 -46.0905 -46.0905 -32.6551 -32.6551 -32.6533 -32.6533 -32.5555 -32.5555 -32.5548 -32.5548 -29.1074 -29.1074 -29.1069 -29.1069 -10.3933 -10.3933 -10.3882 -10.3882 -10.0392 -10.0392 -10.0321 -10.0321 -9.9829 -9.9829 -9.9823 -9.9823 -2.9954 -2.9954 -2.9384 -2.9384 -2.9280 -2.9280 -2.9073 -2.9073 -2.8444 -2.8444 -2.7794 -2.7794 -2.7709 -2.7709 -2.7496 -2.7496 -2.7091 -2.7091 -2.6971 -2.6971 -2.6495 -2.6495 -2.6399 -2.6399 -2.6236 -2.6236 -2.6099 -2.6099 -2.6056 -2.6056 -2.5971 -2.5971 -2.1418 -2.1418 -2.1141 -2.1141 -2.0830 -2.0830 -2.0642 -2.0642 -2.0456 -2.0456 -2.0170 -2.0170 -1.9095 -1.9095 -1.8995 -1.8995 -1.8920 -1.8920 -1.8705 -1.8705 -1.8648 -1.8648 -1.8386 -1.8386 -1.8153 -1.8153 -1.8062 -1.8062 -1.7849 -1.7849 -1.7602 -1.7602 -1.7286 -1.7286 -1.7071 -1.7071 -1.7018 -1.7018 -1.6842 -1.6842 -1.6760 -1.6760 -1.6568 -1.6568 -1.6454 -1.6454 -1.6320 -1.6320 2.6922 2.6922 4.7230 4.7230 4.8067 4.8067 6.1819 6.1819 6.3120 6.3120 7.2535 7.2535 7.7066 7.7066 8.0865 8.0865 8.5856 8.5856 8.7339 8.7339 9.0427 9.0427 9.0589 9.0589 9.3794 9.3794 9.5550 9.5550 9.8622 9.8622 9.9940 9.9940 10.4141 10.4141 10.5724 10.5724 11.0615 11.0615 11.3205 11.3205 11.9614 11.9614 12.2416 12.2416 12.7230 12.7230 13.1283 13.1283 13.4820 13.4820 13.5626 13.5626 14.2764 14.2764 14.3426 14.3426 14.4178 14.4178 14.7617 14.7617 14.8801 14.8801 14.9324 14.9324 15.1336 15.1336 15.4453 15.4453 15.8567 15.8567 15.8705 15.8705 16.0591 16.0591 16.0975 16.0975 16.3058 16.3058 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4989 0.4989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1626 ( 13504 PWs) bands (ev): -79.2149 -79.2149 -79.2149 -79.2149 -46.0907 -46.0907 -46.0906 -46.0906 -32.6547 -32.6547 -32.6538 -32.6538 -32.5553 -32.5553 -32.5550 -32.5550 -29.1072 -29.1072 -29.1070 -29.1070 -10.3920 -10.3920 -10.3895 -10.3895 -10.0374 -10.0374 -10.0339 -10.0339 -9.9827 -9.9827 -9.9824 -9.9824 -2.9831 -2.9831 -2.9526 -2.9526 -2.9242 -2.9242 -2.9108 -2.9108 -2.8304 -2.8304 -2.7979 -2.7979 -2.7684 -2.7684 -2.7510 -2.7510 -2.7070 -2.7070 -2.6984 -2.6984 -2.6479 -2.6479 -2.6402 -2.6402 -2.6233 -2.6233 -2.6127 -2.6127 -2.6028 -2.6028 -2.5980 -2.5980 -2.1302 -2.1302 -2.1083 -2.1083 -2.0974 -2.0974 -2.0648 -2.0648 -2.0419 -2.0419 -2.0225 -2.0225 -1.9071 -1.9071 -1.8963 -1.8963 -1.8891 -1.8891 -1.8636 -1.8636 -1.8613 -1.8613 -1.8379 -1.8379 -1.8216 -1.8216 -1.7976 -1.7976 -1.7863 -1.7863 -1.7561 -1.7561 -1.7388 -1.7388 -1.7204 -1.7204 -1.7044 -1.7044 -1.6895 -1.6895 -1.6703 -1.6703 -1.6605 -1.6605 -1.6369 -1.6369 -1.6335 -1.6335 2.9308 2.9308 3.6398 3.6398 5.9376 5.9376 6.3841 6.3841 6.6638 6.6638 7.0209 7.0209 7.0721 7.0721 7.9069 7.9069 8.5897 8.5897 8.7708 8.7708 9.0427 9.0427 9.2084 9.2084 9.4086 9.4086 9.5927 9.5927 9.9547 9.9547 10.0720 10.0720 10.3765 10.3765 10.5555 10.5555 11.0679 11.0679 11.2513 11.2513 11.7260 11.7260 11.8694 11.8694 12.9119 12.9119 13.1344 13.1344 13.6513 13.6513 13.7363 13.7363 14.1003 14.1003 14.1771 14.1771 14.2797 14.2797 14.6292 14.6292 14.8363 14.8363 15.1651 15.1651 15.3520 15.3520 15.5262 15.5262 15.6331 15.6331 15.9355 15.9355 16.0884 16.0884 16.2921 16.2921 16.3550 16.3550 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1894-0.0000 ( 13519 PWs) bands (ev): -79.2149 -79.2149 -79.2149 -79.2149 -46.0908 -46.0908 -46.0905 -46.0905 -32.6551 -32.6551 -32.6533 -32.6533 -32.5555 -32.5555 -32.5548 -32.5548 -29.1073 -29.1073 -29.1069 -29.1069 -10.3933 -10.3933 -10.3884 -10.3884 -10.0392 -10.0392 -10.0321 -10.0321 -9.9831 -9.9831 -9.9827 -9.9827 -2.9954 -2.9954 -2.9390 -2.9390 -2.9280 -2.9280 -2.9087 -2.9087 -2.8446 -2.8446 -2.7760 -2.7760 -2.7721 -2.7721 -2.7524 -2.7524 -2.6995 -2.6995 -2.6884 -2.6884 -2.6631 -2.6631 -2.6510 -2.6510 -2.6277 -2.6277 -2.6077 -2.6077 -2.6013 -2.6013 -2.5949 -2.5949 -2.1400 -2.1400 -2.1144 -2.1144 -2.0843 -2.0843 -2.0654 -2.0654 -2.0443 -2.0443 -2.0124 -2.0124 -1.9117 -1.9117 -1.9010 -1.9010 -1.8915 -1.8915 -1.8667 -1.8667 -1.8510 -1.8510 -1.8300 -1.8300 -1.8224 -1.8224 -1.8081 -1.8081 -1.7819 -1.7819 -1.7646 -1.7646 -1.7402 -1.7402 -1.7336 -1.7336 -1.7011 -1.7011 -1.6925 -1.6925 -1.6836 -1.6836 -1.6500 -1.6500 -1.6408 -1.6408 -1.6023 -1.6023 2.8457 2.8457 4.4377 4.4377 4.9416 4.9416 5.5721 5.5721 6.4392 6.4392 7.0414 7.0414 8.2013 8.2013 8.3629 8.3629 8.5357 8.5357 8.9353 8.9353 9.0253 9.0253 9.3829 9.3829 9.4982 9.4982 9.6894 9.6894 9.8539 9.8539 9.9668 9.9668 10.4385 10.4385 10.9040 10.9040 11.2547 11.2547 11.4331 11.4331 11.7427 11.7427 11.8925 11.8925 12.4223 12.4223 12.7198 12.7198 13.1945 13.1945 13.3558 13.3558 13.6215 13.6215 13.9236 13.9236 14.3644 14.3644 14.4856 14.4856 14.5738 14.5738 15.1634 15.1634 15.3707 15.3707 15.5845 15.5845 15.8892 15.8892 16.0052 16.0052 16.2151 16.2151 16.3606 16.3606 16.4061 16.4061 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1894 0.1626 ( 13504 PWs) bands (ev): -79.2149 -79.2149 -79.2149 -79.2149 -46.0907 -46.0907 -46.0906 -46.0906 -32.6547 -32.6547 -32.6538 -32.6538 -32.5553 -32.5553 -32.5550 -32.5550 -29.1072 -29.1072 -29.1070 -29.1070 -10.3920 -10.3920 -10.3896 -10.3896 -10.0374 -10.0374 -10.0339 -10.0339 -9.9830 -9.9830 -9.9827 -9.9827 -2.9831 -2.9831 -2.9528 -2.9528 -2.9246 -2.9246 -2.9119 -2.9119 -2.8304 -2.8304 -2.7982 -2.7982 -2.7653 -2.7653 -2.7509 -2.7509 -2.6962 -2.6962 -2.6891 -2.6891 -2.6622 -2.6622 -2.6565 -2.6565 -2.6237 -2.6237 -2.6122 -2.6122 -2.6006 -2.6006 -2.5960 -2.5960 -2.1284 -2.1284 -2.1083 -2.1083 -2.0963 -2.0963 -2.0652 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7362 0.7362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13481 PWs) bands (ev): -79.2149 -79.2149 -79.2149 -79.2149 -46.0908 -46.0908 -46.0906 -46.0906 -32.6554 -32.6554 -32.6536 -32.6536 -32.5560 -32.5560 -32.5553 -32.5553 -29.1065 -29.1065 -29.1061 -29.1061 -10.3978 -10.3978 -10.3934 -10.3934 -10.0463 -10.0463 -10.0403 -10.0403 -9.9856 -9.9856 -9.9840 -9.9840 -2.9484 -2.9484 -2.9411 -2.9411 -2.9340 -2.9340 -2.9082 -2.9082 -2.7995 -2.7995 -2.7891 -2.7891 -2.7641 -2.7641 -2.7577 -2.7577 -2.6903 -2.6903 -2.6874 -2.6874 -2.6550 -2.6550 -2.6425 -2.6425 -2.6158 -2.6158 -2.6066 -2.6066 -2.6034 -2.6034 -2.5964 -2.5964 -2.1169 -2.1169 -2.1046 -2.1046 -2.0929 -2.0929 -2.0694 -2.0694 -2.0551 -2.0551 -2.0272 -2.0272 -1.9134 -1.9134 -1.9050 -1.9050 -1.8865 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1626 ( 13486 PWs) bands (ev): -79.2149 -79.2149 -79.2149 -79.2149 -46.0908 -46.0908 -46.0906 -46.0906 -32.6549 -32.6549 -32.6540 -32.6540 -32.5558 -32.5558 -32.5555 -32.5555 -29.1064 -29.1064 -29.1062 -29.1062 -10.3967 -10.3967 -10.3945 -10.3945 -10.0448 -10.0448 -10.0418 -10.0418 -9.9852 -9.9852 -9.9844 -9.9844 -2.9547 -2.9547 -2.9457 -2.9457 -2.9218 -2.9218 -2.9103 -2.9103 -2.8016 -2.8016 -2.7959 -2.7959 -2.7568 -2.7568 -2.7527 -2.7527 -2.6921 -2.6921 -2.6871 -2.6871 -2.6517 -2.6517 -2.6439 -2.6439 -2.6153 -2.6153 -2.6104 -2.6104 -2.6007 -2.6007 -2.5972 -2.5972 -2.1162 -2.1162 -2.1032 -2.1032 -2.0929 -2.0929 -2.0651 -2.0651 -2.0478 -2.0478 -2.0365 -2.0365 -1.9190 -1.9190 -1.9031 -1.9031 -1.8877 -1.8877 -1.8744 -1.8744 -1.8572 -1.8572 -1.8460 -1.8460 -1.8227 -1.8227 -1.8087 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1894-0.0000 ( 13485 PWs) bands (ev): -79.2149 -79.2149 -79.2149 -79.2149 -46.0909 -46.0909 -46.0905 -46.0905 -32.6554 -32.6554 -32.6536 -32.6536 -32.5560 -32.5560 -32.5553 -32.5553 -29.1065 -29.1065 -29.1060 -29.1060 -10.3978 -10.3978 -10.3936 -10.3936 -10.0462 -10.0462 -10.0403 -10.0403 -9.9856 -9.9856 -9.9844 -9.9844 -2.9481 -2.9481 -2.9409 -2.9409 -2.9341 -2.9341 -2.9086 -2.9086 -2.7986 -2.7986 -2.7916 -2.7916 -2.7645 -2.7645 -2.7535 -2.7535 -2.6976 -2.6976 -2.6802 -2.6802 -2.6604 -2.6604 -2.6418 -2.6418 -2.6142 -2.6142 -2.6072 -2.6072 -2.6011 -2.6011 -2.5956 -2.5956 -2.1200 -2.1200 -2.1064 -2.1064 -2.0922 -2.0922 -2.0692 -2.0692 -2.0613 -2.0613 -2.0265 -2.0265 -1.9144 -1.9144 -1.9068 -1.9068 -1.8846 -1.8846 -1.8657 -1.8657 -1.8512 -1.8512 -1.8449 -1.8449 -1.8244 -1.8244 -1.8101 -1.8101 -1.7830 -1.7830 -1.7713 -1.7713 -1.7535 -1.7535 -1.7419 -1.7419 -1.7205 -1.7205 -1.6973 -1.6973 -1.6745 -1.6745 -1.6476 -1.6476 -1.6279 -1.6279 -1.6088 -1.6088 3.6352 3.6352 5.2066 5.2066 5.5551 5.5551 6.1818 6.1818 6.5675 6.5675 6.7283 6.7283 7.4066 7.4066 7.7082 7.7082 8.2588 8.2588 8.7277 8.7277 8.9564 8.9564 9.3538 9.3538 9.5147 9.5147 9.7612 9.7612 9.9222 9.9222 10.0743 10.0743 10.2328 10.2328 10.4388 10.4388 10.6155 10.6155 10.7658 10.7658 11.2553 11.2553 11.3439 11.3439 11.9754 11.9754 12.1813 12.1813 13.0609 13.0609 13.4048 13.4048 13.6161 13.6161 13.7006 13.7006 14.2180 14.2180 14.3153 14.3153 14.8524 14.8524 14.9974 14.9974 15.1458 15.1458 15.2182 15.2182 15.5542 15.5542 15.6969 15.6969 15.7513 15.7513 16.1208 16.1208 16.2823 16.2823 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9882 0.9882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1894 0.1626 ( 13491 PWs) bands (ev): -79.2149 -79.2149 -79.2149 -79.2149 -46.0908 -46.0908 -46.0906 -46.0906 -32.6549 -32.6549 -32.6540 -32.6540 -32.5558 -32.5558 -32.5555 -32.5555 -29.1064 -29.1064 -29.1062 -29.1062 -10.3968 -10.3968 -10.3946 -10.3946 -10.0448 -10.0448 -10.0418 -10.0418 -9.9853 -9.9853 -9.9847 -9.9847 -2.9544 -2.9544 -2.9456 -2.9456 -2.9219 -2.9219 -2.9107 -2.9107 -2.8012 -2.8012 -2.7966 -2.7966 -2.7564 -2.7564 -2.7496 -2.7496 -2.6928 -2.6928 -2.6835 -2.6835 -2.6575 -2.6575 -2.6476 -2.6476 -2.6122 -2.6122 -2.6086 -2.6086 -2.6015 -2.6015 -2.5974 -2.5974 -2.1172 -2.1172 -2.1056 -2.1056 -2.0944 -2.0944 -2.0639 -2.0639 -2.0537 -2.0537 -2.0379 -2.0379 -1.9217 -1.9217 -1.9033 -1.9033 -1.8881 -1.8881 -1.8703 -1.8703 -1.8647 -1.8647 -1.8449 -1.8449 -1.8175 -1.8175 -1.8054 -1.8054 -1.7821 -1.7821 -1.7727 -1.7727 -1.7383 -1.7383 -1.7309 -1.7309 -1.7100 -1.7100 -1.7025 -1.7025 -1.6793 -1.6793 -1.6552 -1.6552 -1.6313 -1.6313 -1.6150 -1.6150 3.8674 3.8674 4.5377 4.5377 5.6394 5.6394 6.1717 6.1717 6.7432 6.7432 7.1396 7.1396 7.3629 7.3629 7.9686 7.9686 8.5027 8.5027 8.6196 8.6196 8.7985 8.7985 9.1856 9.1856 9.4597 9.4597 9.5509 9.5509 9.8920 9.8920 10.0170 10.0170 10.1672 10.1672 10.4792 10.4792 10.7127 10.7127 10.9423 10.9423 11.1441 11.1441 11.5288 11.5288 11.6679 11.6679 11.9251 11.9251 13.1332 13.1332 13.5149 13.5149 13.6349 13.6349 13.8386 13.8386 14.0440 14.0440 14.1242 14.1242 14.6578 14.6578 14.8255 14.8255 15.0185 15.0185 15.3743 15.3743 15.6355 15.6355 15.7462 15.7462 15.8377 15.8377 16.1621 16.1621 16.4421 16.4421 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 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(ev): -79.2149 -79.2149 -79.2149 -79.2149 -46.0909 -46.0909 -46.0906 -46.0906 -32.6555 -32.6555 -32.6537 -32.6537 -32.5563 -32.5563 -32.5555 -32.5555 -29.1061 -29.1061 -29.1057 -29.1057 -10.4003 -10.4003 -10.3962 -10.3962 -10.0501 -10.0501 -10.0447 -10.0447 -9.9863 -9.9863 -9.9843 -9.9843 -2.9503 -2.9503 -2.9375 -2.9375 -2.9196 -2.9196 -2.9050 -2.9050 -2.7965 -2.7965 -2.7769 -2.7769 -2.7737 -2.7737 -2.7399 -2.7399 -2.6826 -2.6826 -2.6796 -2.6796 -2.6620 -2.6620 -2.6430 -2.6430 -2.6221 -2.6221 -2.6020 -2.6020 -2.6014 -2.6014 -2.5905 -2.5905 -2.1270 -2.1270 -2.0985 -2.0985 -2.0770 -2.0770 -2.0645 -2.0645 -2.0561 -2.0561 -2.0135 -2.0135 -1.9577 -1.9577 -1.9241 -1.9241 -1.8826 -1.8826 -1.8687 -1.8687 -1.8621 -1.8621 -1.8376 -1.8376 -1.8197 -1.8197 -1.8044 -1.8044 -1.7942 -1.7942 -1.7597 -1.7597 -1.7548 -1.7548 -1.7470 -1.7470 -1.7224 -1.7224 -1.7042 -1.7042 -1.6710 -1.6710 -1.6457 -1.6457 -1.6360 -1.6360 -1.6094 -1.6094 4.6023 4.6023 4.9474 4.9474 5.8916 5.8916 6.6896 6.6896 6.7401 6.7401 6.8410 6.8410 7.1049 7.1049 7.3898 7.3898 7.9068 7.9068 8.4195 8.4195 9.1864 9.1864 9.2928 9.2928 9.3036 9.3036 9.5039 9.5039 9.9297 9.9297 10.0417 10.0417 10.0521 10.0521 10.1678 10.1678 10.5939 10.5939 10.6494 10.6494 11.0630 11.0630 11.0761 11.0761 11.2148 11.2148 11.4209 11.4209 13.2332 13.2332 13.5441 13.5441 13.7343 13.7343 13.8111 13.8111 14.2018 14.2018 14.2073 14.2073 14.6385 14.6385 15.1839 15.1839 15.4554 15.4554 15.4782 15.4782 15.6462 15.6462 15.6658 15.6658 15.7348 15.7348 16.2024 16.2024 16.2415 16.2415 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1626 ( 13446 PWs) bands (ev): -79.2149 -79.2149 -79.2149 -79.2149 -46.0908 -46.0908 -46.0906 -46.0906 -32.6551 -32.6551 -32.6542 -32.6542 -32.5561 -32.5561 -32.5557 -32.5557 -29.1060 -29.1060 -29.1058 -29.1058 -10.3993 -10.3993 -10.3972 -10.3972 -10.0488 -10.0488 -10.0460 -10.0460 -9.9858 -9.9858 -9.9849 -9.9849 -2.9426 -2.9426 -2.9320 -2.9320 -2.9239 -2.9239 -2.9125 -2.9125 -2.7915 -2.7915 -2.7818 -2.7818 -2.7653 -2.7653 -2.7483 -2.7483 -2.6855 -2.6855 -2.6843 -2.6843 -2.6534 -2.6534 -2.6445 -2.6445 -2.6200 -2.6200 -2.6113 -2.6113 -2.5948 -2.5948 -2.5912 -2.5912 -2.1168 -2.1168 -2.0980 -2.0980 -2.0814 -2.0814 -2.0727 -2.0727 -2.0527 -2.0527 -2.0320 -2.0320 -1.9363 -1.9363 -1.9023 -1.9023 -1.9005 -1.9005 -1.8708 -1.8708 -1.8600 -1.8600 -1.8461 -1.8461 -1.8215 -1.8215 -1.8046 -1.8046 -1.7825 -1.7825 -1.7590 -1.7590 -1.7508 -1.7508 -1.7455 -1.7455 -1.7188 -1.7188 -1.7086 -1.7086 -1.6732 -1.6732 -1.6606 -1.6606 -1.6270 -1.6270 -1.6154 -1.6154 4.7934 4.7934 5.2022 5.2022 5.3392 5.3392 5.9341 5.9341 6.8394 6.8394 6.9849 6.9849 7.3474 7.3474 7.7419 7.7419 8.3327 8.3327 8.6059 8.6059 9.0497 9.0497 9.1537 9.1537 9.3100 9.3100 9.6632 9.6632 9.7661 9.7661 9.9293 9.9293 10.1702 10.1702 10.2174 10.2174 10.4646 10.4646 10.7117 10.7117 10.9343 10.9343 11.1597 11.1597 11.2217 11.2217 11.4066 11.4066 12.9945 12.9945 13.2047 13.2047 13.3892 13.3892 13.4529 13.4529 14.2831 14.2831 14.2978 14.2978 14.4716 14.4716 14.9786 14.9786 15.3563 15.3563 15.3897 15.3897 15.4331 15.4331 15.7021 15.7021 16.2397 16.2397 16.3952 16.3952 16.4892 16.4892 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1894 0.0000 ( 13506 PWs) bands (ev): -79.2149 -79.2149 -79.2149 -79.2149 -46.0909 -46.0909 -46.0907 -46.0907 -32.6555 -32.6555 -32.6537 -32.6537 -32.5563 -32.5563 -32.5556 -32.5556 -29.1061 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10.2527 10.2527 10.4100 10.4100 10.4214 10.4214 10.6363 10.6363 10.9322 10.9322 10.9626 10.9626 11.3319 11.3319 12.2704 12.2704 13.0668 13.0668 13.4576 13.4576 13.6545 13.6545 13.7757 13.7757 14.1504 14.1504 14.5105 14.5105 14.6539 14.6539 14.7249 14.7249 15.1285 15.1285 15.3532 15.3532 15.6313 15.6313 15.7027 15.7027 15.7859 15.7859 15.8401 15.8401 15.9400 15.9400 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1067 0.1067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.1894 0.1626 ( 13488 PWs) bands (ev): -79.2149 -79.2149 -79.2149 -79.2149 -46.0908 -46.0908 -46.0907 -46.0907 -32.6550 -32.6550 -32.6542 -32.6542 -32.5561 -32.5561 -32.5558 -32.5558 -29.1060 -29.1060 -29.1058 -29.1058 -10.3993 -10.3993 -10.3973 -10.3973 -10.0487 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10.9526 11.2194 11.2194 11.4711 11.4711 11.5646 11.5646 13.1566 13.1566 13.3269 13.3269 13.4364 13.4364 13.7387 13.7387 13.9043 13.9043 13.9700 13.9700 14.3664 14.3664 14.8756 14.8756 15.1037 15.1037 15.3501 15.3501 15.4873 15.4873 15.6087 15.6087 16.0586 16.0586 16.2255 16.2255 16.3878 16.3878 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.2415 ev ! total energy = -1722.35110898 Ry Harris-Foulkes estimate = -1722.35110899 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -598.08108432 Ry hartree contribution = 411.83024518 Ry xc contribution = -470.80051081 Ry ewald contribution = -1065.29949151 Ry smearing contrib. (-TS) = -0.00026752 Ry convergence has been achieved in 11 iterations Writing output data file CaIn4Ir.save init_run : 6.36s CPU 6.51s WALL ( 1 calls) electrons : 256.72s CPU 258.63s WALL ( 1 calls) Called by init_run: wfcinit : 5.64s CPU 5.73s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 227.09s CPU 228.66s WALL ( 12 calls) sum_band : 27.31s CPU 27.56s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.10s WALL ( 12 calls) newd : 2.25s CPU 2.27s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.28s WALL ( 400 calls) cegterg : 222.28s CPU 223.70s WALL ( 192 calls) Called by sum_band: sum_band:bec : 3.00s CPU 3.01s WALL ( 192 calls) addusdens : 1.26s CPU 1.27s WALL ( 12 calls) Called by *egterg: h_psi : 121.01s CPU 122.23s WALL ( 1057 calls) s_psi : 13.74s CPU 13.73s WALL ( 1057 calls) g_psi : 0.13s CPU 0.15s WALL ( 849 calls) cdiaghg : 68.70s CPU 68.80s WALL ( 1025 calls) cegterg:over : 9.47s CPU 9.53s WALL ( 849 calls) cegterg:upda : 6.29s CPU 6.41s WALL ( 849 calls) cegterg:last : 2.54s CPU 2.53s WALL ( 192 calls) cdiaghg:chol : 3.28s CPU 3.27s WALL ( 1025 calls) cdiaghg:inve : 2.81s CPU 2.76s WALL ( 1025 calls) cdiaghg:para : 5.55s CPU 5.61s WALL ( 2050 calls) Called by h_psi: h_psi:vloc : 99.74s CPU 100.88s WALL ( 1057 calls) h_psi:vnl : 21.08s CPU 21.14s WALL ( 1057 calls) add_vuspsi : 11.10s CPU 11.12s WALL ( 1057 calls) General routines calbec : 13.81s CPU 13.85s WALL ( 1249 calls) fft : 0.26s CPU 0.28s WALL ( 366 calls) ffts : 0.06s CPU 0.05s WALL ( 96 calls) fftw : 114.26s CPU 115.42s WALL ( 462112 calls) interpolate : 0.12s CPU 0.12s WALL ( 96 calls) Parallel routines fft_scatter : 74.51s CPU 74.75s WALL ( 462574 calls) PWSCF : 4m34.76s CPU 4m43.66s WALL This run was terminated on: 5:53: 5 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=