Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:25:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 194 189 50 10341 9998 1405 Max 195 190 51 10345 10025 1411 Sum 6987 6833 1833 372375 360291 50741 bravais-lattice index = 14 lattice parameter (alat) = 16.8627 a.u. unit-cell volume = 3728.3212 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 16.862733 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.328797 celldm(5)= -0.328797 celldm(6)= -0.328797 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.328797 0.944401 0.000000 ) a(3) = ( -0.328797 -0.462626 0.823328 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.348154 0.594978 ) b(2) = ( 0.000000 1.058873 0.594978 ) b(3) = ( 0.000000 0.000000 1.214582 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 1.00) No symmetry found 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity 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 = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4048607), wk = 0.0740741 k( 3) = ( 0.0000000 0.3529575 0.1983259), wk = 0.0740741 k( 4) = ( 0.0000000 0.3529575 0.6031866), wk = 0.0740741 k( 5) = ( 0.0000000 0.3529575 -0.2065348), wk = 0.0740741 k( 6) = ( 0.3333333 0.1160514 0.1983259), wk = 0.0740741 k( 7) = ( 0.3333333 0.1160514 0.6031866), wk = 0.0740741 k( 8) = ( 0.3333333 0.1160514 -0.2065348), wk = 0.0740741 k( 9) = ( 0.3333333 0.4690089 0.3966518), wk = 0.0740741 k( 10) = ( 0.3333333 0.4690089 0.8015125), wk = 0.0740741 k( 11) = ( 0.3333333 0.4690089 -0.0082089), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2369062 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2369062 0.4048607), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2369062 -0.4048607), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 372375 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 360291 G-vectors FFT dimensions: ( 100, 100, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.99 Mb ( 2518, 130) NL pseudopotentials 10.60 Mb ( 1259, 552) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.08 Mb ( 10345) G-vector shells 0.06 Mb ( 8065) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 19.98 Mb ( 2518, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 2.19 Mb ( 552, 2, 130) Arrays for rho mixing 3.66 Mb ( 30000, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 107.77031, renormalised to 108.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 14.4 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 50.4 secs total energy = -390.56631529 Ry Harris-Foulkes estimate = -393.95177510 Ry estimated scf accuracy < 4.62668465 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-03, avg # of iterations = 3.5 total cpu time spent up to now is 88.8 secs total energy = -391.58193760 Ry Harris-Foulkes estimate = -392.73601664 Ry estimated scf accuracy < 2.07705687 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 2.7 total cpu time spent up to now is 121.8 secs total energy = -392.07171320 Ry Harris-Foulkes estimate = -392.21501274 Ry estimated scf accuracy < 0.34330716 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 2.6 total cpu time spent up to now is 153.3 secs total energy = -392.13987069 Ry Harris-Foulkes estimate = -392.15626621 Ry estimated scf accuracy < 0.04507219 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-05, avg # of iterations = 4.9 total cpu time spent up to now is 188.1 secs total energy = -392.14812364 Ry Harris-Foulkes estimate = -392.14819120 Ry estimated scf accuracy < 0.00062997 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-07, avg # of iterations = 10.4 total cpu time spent up to now is 240.4 secs total energy = -392.14835778 Ry Harris-Foulkes estimate = -392.14839816 Ry estimated scf accuracy < 0.00009931 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-08, avg # of iterations = 2.6 total cpu time spent up to now is 272.8 secs total energy = -392.14836843 Ry Harris-Foulkes estimate = -392.14838949 Ry estimated scf accuracy < 0.00005210 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-08, avg # of iterations = 2.1 total cpu time spent up to now is 303.1 secs total energy = -392.14838029 Ry Harris-Foulkes estimate = -392.14838232 Ry estimated scf accuracy < 0.00000727 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.0 total cpu time spent up to now is 335.3 secs total energy = -392.14838193 Ry Harris-Foulkes estimate = -392.14838205 Ry estimated scf accuracy < 0.00000040 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-10, avg # of iterations = 3.0 total cpu time spent up to now is 376.5 secs total energy = -392.14838214 Ry Harris-Foulkes estimate = -392.14838223 Ry estimated scf accuracy < 0.00000029 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 406.0 secs total energy = -392.14838220 Ry Harris-Foulkes estimate = -392.14838220 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 3.0 total cpu time spent up to now is 440.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 44939 PWs) bands (ev): -16.7695 -16.7695 -16.7028 -16.7028 -16.6903 -16.6903 -16.6903 -16.6903 -16.6662 -16.6662 -16.6662 -16.6662 -10.2693 -10.2693 -10.2571 -10.2571 -10.1687 -10.1687 -10.1665 -10.1665 -10.1504 -10.1504 -10.1483 -10.1483 -6.3309 -6.3309 -6.2907 -6.2907 -5.7335 -5.7335 -5.7279 -5.7279 -5.6525 -5.6525 -5.5578 -5.5578 -5.5059 -5.5059 -5.4639 -5.4639 -5.4416 -5.4416 -5.3896 -5.3896 -5.3380 -5.3380 -5.2535 -5.2535 -4.3283 -4.3283 -4.2913 -4.2913 -4.2557 -4.2557 -4.1534 -4.1534 -4.0996 -4.0996 -4.0937 -4.0937 -4.0203 -4.0203 -3.9445 -3.9445 -3.9301 -3.9301 -3.8561 -3.8561 -3.8312 -3.8312 -3.7829 -3.7829 0.6395 0.6395 0.7201 0.7201 0.7212 0.7212 0.8828 0.8828 0.8894 0.8894 0.8993 0.8993 1.0037 1.0037 1.0168 1.0168 1.0201 1.0201 1.0411 1.0411 1.0849 1.0849 1.1052 1.1052 1.1509 1.1509 1.1927 1.1927 1.2468 1.2468 1.2746 1.2746 1.3565 1.3565 1.3824 1.3824 5.9275 5.9275 5.9285 5.9285 6.4522 6.4522 6.5228 6.5228 6.7138 6.7138 6.7181 6.7181 6.9404 6.9404 6.9824 6.9824 7.0384 7.0384 7.0860 7.0860 7.2571 7.2574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4049 ( 45012 PWs) bands (ev): -16.7509 -16.7509 -16.7131 -16.7131 -16.7038 -16.7038 -16.6996 -16.6996 -16.6593 -16.6593 -16.6591 -16.6591 -10.2793 -10.2792 -10.2736 -10.2735 -10.1635 -10.1629 -10.1594 -10.1589 -10.1434 -10.1424 -10.1396 -10.1392 -6.3159 -6.2989 -6.2896 -6.2793 -5.7862 -5.7425 -5.7196 -5.6958 -5.6628 -5.6278 -5.6174 -5.5951 -5.5367 -5.5160 -5.4842 -5.4554 -5.4304 -5.4149 -5.4047 -5.3784 -5.3143 -5.2968 -5.2671 -5.2600 -4.3440 -4.3304 -4.3211 -4.2625 -4.2546 -4.1961 -4.1819 -4.1600 -4.1324 -4.1106 -4.0976 -4.0713 -4.0229 -4.0022 -3.9899 -3.9375 -3.9185 -3.8839 -3.8814 -3.8593 -3.8215 -3.8185 -3.7904 -3.7849 0.6372 0.6374 0.6523 0.6546 0.7847 0.7857 0.8562 0.8587 0.8877 0.8982 0.9211 0.9222 0.9709 0.9710 1.0006 1.0012 1.0252 1.0301 1.0495 1.0631 1.0711 1.0774 1.1190 1.1394 1.1756 1.1810 1.2027 1.2058 1.2451 1.2554 1.2732 1.2777 1.3282 1.3309 1.3643 1.3810 6.0511 6.0603 6.0664 6.0745 6.3780 6.3797 6.3928 6.3944 6.6546 6.6548 6.6655 6.6657 6.7289 6.7414 6.9076 6.9095 7.0567 7.0615 7.0772 7.0828 7.2170 7.2286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3530 0.1983 ( 45012 PWs) bands (ev): -16.7509 -16.7509 -16.7131 -16.7131 -16.7038 -16.7038 -16.6996 -16.6996 -16.6593 -16.6593 -16.6591 -16.6591 -10.2793 -10.2792 -10.2736 -10.2735 -10.1635 -10.1629 -10.1594 -10.1589 -10.1434 -10.1424 -10.1396 -10.1392 -6.3159 -6.2989 -6.2896 -6.2793 -5.7862 -5.7425 -5.7196 -5.6958 -5.6628 -5.6278 -5.6174 -5.5951 -5.5367 -5.5160 -5.4842 -5.4554 -5.4304 -5.4149 -5.4047 -5.3784 -5.3143 -5.2968 -5.2671 -5.2600 -4.3440 -4.3304 -4.3211 -4.2625 -4.2546 -4.1961 -4.1819 -4.1600 -4.1324 -4.1106 -4.0976 -4.0713 -4.0229 -4.0022 -3.9899 -3.9375 -3.9185 -3.8839 -3.8814 -3.8593 -3.8215 -3.8185 -3.7904 -3.7849 0.6372 0.6374 0.6523 0.6546 0.7847 0.7857 0.8562 0.8587 0.8877 0.8982 0.9211 0.9222 0.9709 0.9710 1.0006 1.0012 1.0252 1.0301 1.0495 1.0631 1.0711 1.0774 1.1190 1.1394 1.1756 1.1810 1.2027 1.2058 1.2451 1.2554 1.2732 1.2777 1.3282 1.3309 1.3643 1.3810 6.0511 6.0603 6.0664 6.0745 6.3780 6.3797 6.3928 6.3944 6.6546 6.6548 6.6655 6.6657 6.7289 6.7414 6.9076 6.9095 7.0567 7.0615 7.0772 7.0828 7.2170 7.2286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3530 0.6032 ( 45027 PWs) bands (ev): -16.7363 -16.7363 -16.7206 -16.7206 -16.7172 -16.7172 -16.6920 -16.6920 -16.6604 -16.6604 -16.6596 -16.6596 -10.2924 -10.2923 -10.2806 -10.2805 -10.1619 -10.1615 -10.1491 -10.1490 -10.1377 -10.1373 -10.1348 -10.1342 -6.2961 -6.2845 -6.2709 -6.2700 -5.7880 -5.7707 -5.7297 -5.7061 -5.7010 -5.6469 -5.5980 -5.5852 -5.5692 -5.5007 -5.4692 -5.4576 -5.4521 -5.4339 -5.3506 -5.3464 -5.3203 -5.3081 -5.2822 -5.2591 -4.3540 -4.3147 -4.3033 -4.2932 -4.2286 -4.2134 -4.1972 -4.1637 -4.1443 -4.0895 -4.0767 -4.0595 -4.0052 -4.0006 -3.9721 -3.9513 -3.9409 -3.8975 -3.8706 -3.8703 -3.8521 -3.8095 -3.7983 -3.7880 0.6249 0.6261 0.6906 0.6974 0.7441 0.7450 0.8253 0.8262 0.8860 0.8922 0.9316 0.9422 0.9666 0.9714 1.0098 1.0156 1.0260 1.0356 1.0635 1.0687 1.1070 1.1121 1.1244 1.1362 1.1815 1.1883 1.2122 1.2313 1.2482 1.2661 1.2685 1.2728 1.3119 1.3224 1.3489 1.3516 6.1003 6.1008 6.1203 6.1277 6.3173 6.3209 6.3608 6.3643 6.4521 6.4546 6.6924 6.6929 6.8345 6.8356 6.8607 6.8695 7.0315 7.0325 7.0647 7.0656 7.3068 7.3129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3530-0.2065 ( 45047 PWs) bands (ev): -16.7561 -16.7561 -16.7190 -16.7190 -16.6855 -16.6855 -16.6843 -16.6843 -16.6719 -16.6719 -16.6691 -16.6691 -10.2884 -10.2884 -10.2825 -10.2823 -10.1655 -10.1652 -10.1473 -10.1470 -10.1414 -10.1406 -10.1330 -10.1322 -6.2979 -6.2806 -6.2756 -6.2677 -5.7796 -5.7790 -5.7449 -5.7224 -5.6611 -5.6508 -5.6227 -5.5697 -5.5491 -5.5176 -5.4801 -5.4395 -5.4271 -5.3996 -5.3855 -5.3602 -5.3180 -5.3133 -5.2776 -5.2645 -4.3444 -4.3234 -4.2916 -4.2819 -4.2479 -4.2115 -4.1821 -4.1769 -4.1169 -4.1006 -4.0964 -4.0556 -4.0292 -3.9946 -3.9862 -3.9355 -3.9073 -3.9022 -3.8884 -3.8704 -3.8468 -3.8170 -3.8122 -3.7969 0.6486 0.6550 0.6991 0.7029 0.7984 0.8052 0.8115 0.8191 0.8556 0.8609 0.9124 0.9160 0.9330 0.9494 0.9705 0.9842 1.0231 1.0321 1.0580 1.0661 1.1008 1.1141 1.1310 1.1502 1.1757 1.1850 1.2044 1.2136 1.2478 1.2690 1.2766 1.2881 1.3343 1.3601 1.3867 1.3949 6.0062 6.0091 6.0934 6.0947 6.3366 6.3417 6.4653 6.4696 6.5843 6.5874 6.5912 6.5937 6.7427 6.7490 6.8297 6.8340 6.9409 6.9466 7.1328 7.1354 7.2219 7.2313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1161 0.1983 ( 45012 PWs) bands (ev): -16.7509 -16.7509 -16.7131 -16.7131 -16.7038 -16.7038 -16.6996 -16.6996 -16.6593 -16.6593 -16.6591 -16.6591 -10.2793 -10.2792 -10.2736 -10.2735 -10.1635 -10.1629 -10.1594 -10.1589 -10.1434 -10.1424 -10.1396 -10.1392 -6.3159 -6.2989 -6.2896 -6.2793 -5.7862 -5.7425 -5.7196 -5.6958 -5.6628 -5.6278 -5.6174 -5.5951 -5.5367 -5.5160 -5.4842 -5.4554 -5.4304 -5.4149 -5.4047 -5.3784 -5.3143 -5.2968 -5.2671 -5.2600 -4.3440 -4.3304 -4.3211 -4.2625 -4.2546 -4.1961 -4.1819 -4.1600 -4.1324 -4.1106 -4.0976 -4.0713 -4.0229 -4.0022 -3.9899 -3.9375 -3.9185 -3.8839 -3.8814 -3.8593 -3.8215 -3.8185 -3.7904 -3.7849 0.6372 0.6374 0.6523 0.6546 0.7847 0.7857 0.8562 0.8587 0.8877 0.8982 0.9211 0.9222 0.9709 0.9710 1.0006 1.0012 1.0252 1.0301 1.0495 1.0631 1.0711 1.0774 1.1190 1.1394 1.1756 1.1810 1.2027 1.2058 1.2451 1.2554 1.2732 1.2777 1.3282 1.3309 1.3643 1.3810 6.0511 6.0603 6.0664 6.0745 6.3780 6.3797 6.3928 6.3944 6.6546 6.6548 6.6655 6.6657 6.7289 6.7414 6.9076 6.9095 7.0567 7.0615 7.0772 7.0828 7.2170 7.2286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1161 0.6032 ( 45027 PWs) bands (ev): -16.7363 -16.7363 -16.7206 -16.7206 -16.7172 -16.7172 -16.6920 -16.6920 -16.6604 -16.6604 -16.6596 -16.6596 -10.2924 -10.2923 -10.2806 -10.2805 -10.1619 -10.1615 -10.1491 -10.1490 -10.1377 -10.1373 -10.1348 -10.1342 -6.2961 -6.2845 -6.2709 -6.2700 -5.7880 -5.7707 -5.7297 -5.7061 -5.7010 -5.6469 -5.5980 -5.5852 -5.5692 -5.5007 -5.4692 -5.4576 -5.4521 -5.4339 -5.3506 -5.3464 -5.3203 -5.3081 -5.2822 -5.2591 -4.3540 -4.3147 -4.3033 -4.2932 -4.2286 -4.2134 -4.1972 -4.1637 -4.1443 -4.0895 -4.0767 -4.0595 -4.0052 -4.0006 -3.9721 -3.9513 -3.9409 -3.8975 -3.8706 -3.8703 -3.8521 -3.8095 -3.7983 -3.7880 0.6249 0.6261 0.6906 0.6974 0.7441 0.7450 0.8253 0.8262 0.8860 0.8922 0.9316 0.9422 0.9666 0.9714 1.0098 1.0156 1.0260 1.0356 1.0635 1.0687 1.1070 1.1121 1.1244 1.1362 1.1815 1.1883 1.2122 1.2313 1.2482 1.2661 1.2685 1.2728 1.3119 1.3224 1.3489 1.3516 6.1003 6.1008 6.1203 6.1277 6.3173 6.3209 6.3608 6.3643 6.4521 6.4546 6.6924 6.6929 6.8345 6.8356 6.8607 6.8695 7.0315 7.0325 7.0647 7.0656 7.3068 7.3129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1161-0.2065 ( 45047 PWs) bands (ev): -16.7561 -16.7561 -16.7190 -16.7190 -16.6855 -16.6855 -16.6843 -16.6843 -16.6719 -16.6719 -16.6691 -16.6691 -10.2884 -10.2884 -10.2825 -10.2823 -10.1655 -10.1652 -10.1473 -10.1470 -10.1414 -10.1406 -10.1330 -10.1322 -6.2979 -6.2806 -6.2756 -6.2677 -5.7796 -5.7790 -5.7449 -5.7224 -5.6611 -5.6508 -5.6227 -5.5698 -5.5491 -5.5176 -5.4801 -5.4395 -5.4271 -5.3996 -5.3855 -5.3602 -5.3180 -5.3132 -5.2776 -5.2645 -4.3444 -4.3234 -4.2916 -4.2819 -4.2479 -4.2115 -4.1821 -4.1769 -4.1169 -4.1006 -4.0964 -4.0556 -4.0292 -3.9946 -3.9862 -3.9355 -3.9073 -3.9022 -3.8884 -3.8704 -3.8468 -3.8170 -3.8122 -3.7969 0.6486 0.6550 0.6991 0.7029 0.7984 0.8052 0.8115 0.8191 0.8556 0.8609 0.9124 0.9160 0.9330 0.9494 0.9705 0.9842 1.0231 1.0321 1.0580 1.0661 1.1008 1.1141 1.1309 1.1502 1.1757 1.1850 1.2044 1.2135 1.2478 1.2690 1.2766 1.2881 1.3343 1.3601 1.3867 1.3949 6.0062 6.0091 6.0934 6.0947 6.3366 6.3417 6.4653 6.4696 6.5843 6.5874 6.5912 6.5937 6.7427 6.7490 6.8297 6.8340 6.9409 6.9466 7.1327 7.1354 7.2219 7.2313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4690 0.3967 ( 45027 PWs) bands (ev): -16.7363 -16.7363 -16.7206 -16.7206 -16.7172 -16.7172 -16.6920 -16.6920 -16.6604 -16.6604 -16.6596 -16.6596 -10.2924 -10.2923 -10.2806 -10.2805 -10.1619 -10.1615 -10.1491 -10.1490 -10.1377 -10.1373 -10.1348 -10.1342 -6.2961 -6.2845 -6.2709 -6.2700 -5.7880 -5.7707 -5.7297 -5.7061 -5.7010 -5.6469 -5.5980 -5.5852 -5.5693 -5.5007 -5.4692 -5.4576 -5.4521 -5.4339 -5.3506 -5.3464 -5.3203 -5.3081 -5.2822 -5.2591 -4.3540 -4.3147 -4.3033 -4.2932 -4.2286 -4.2134 -4.1972 -4.1637 -4.1443 -4.0895 -4.0767 -4.0595 -4.0052 -4.0006 -3.9721 -3.9513 -3.9408 -3.8975 -3.8706 -3.8703 -3.8521 -3.8095 -3.7983 -3.7880 0.6249 0.6261 0.6906 0.6974 0.7441 0.7450 0.8253 0.8262 0.8860 0.8922 0.9316 0.9422 0.9666 0.9714 1.0098 1.0156 1.0260 1.0356 1.0635 1.0687 1.1070 1.1121 1.1244 1.1362 1.1815 1.1883 1.2122 1.2313 1.2482 1.2661 1.2685 1.2728 1.3119 1.3224 1.3489 1.3516 6.1003 6.1008 6.1203 6.1277 6.3173 6.3209 6.3608 6.3643 6.4521 6.4546 6.6924 6.6929 6.8345 6.8356 6.8607 6.8695 7.0315 7.0325 7.0647 7.0656 7.3068 7.3129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4690 0.8015 ( 45091 PWs) bands (ev): -16.7378 -16.7378 -16.7378 -16.7378 -16.6838 -16.6838 -16.6758 -16.6758 -16.6755 -16.6755 -16.6754 -16.6754 -10.3016 -10.3016 -10.2878 -10.2878 -10.1535 -10.1523 -10.1515 -10.1515 -10.1312 -10.1307 -10.1307 -10.1301 -6.2740 -6.2740 -6.2541 -6.2541 -5.7924 -5.7924 -5.7836 -5.6951 -5.6951 -5.6752 -5.5935 -5.5862 -5.5427 -5.5427 -5.4830 -5.4373 -5.4373 -5.3816 -5.3536 -5.3355 -5.3355 -5.2919 -5.2919 -5.2900 -4.3137 -4.3059 -4.3059 -4.2954 -4.2429 -4.2429 -4.1748 -4.1633 -4.1633 -4.0698 -4.0698 -4.0545 -4.0334 -4.0334 -3.9406 -3.9212 -3.9135 -3.9135 -3.8975 -3.8975 -3.8416 -3.8208 -3.8208 -3.7969 0.6451 0.6451 0.6610 0.6637 0.6637 0.6649 0.8757 0.8757 0.9069 0.9175 0.9194 0.9194 1.0158 1.0231 1.0232 1.0250 1.0480 1.0480 1.0683 1.0683 1.1325 1.1386 1.1386 1.1492 1.1957 1.1957 1.2005 1.2128 1.2439 1.2439 1.2561 1.2561 1.3093 1.3349 1.3350 1.3429 6.0668 6.0668 6.2067 6.2067 6.3679 6.3748 6.3748 6.3793 6.5054 6.5077 6.5123 6.5123 6.6687 6.6687 6.8636 6.8636 6.8719 6.8802 7.1197 7.1197 7.2962 7.2965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4690-0.0082 ( 45072 PWs) bands (ev): -16.7397 -16.7397 -16.7156 -16.7156 -16.7080 -16.7080 -16.6987 -16.6987 -16.6621 -16.6621 -16.6621 -16.6621 -10.2927 -10.2926 -10.2901 -10.2899 -10.1527 -10.1521 -10.1461 -10.1455 -10.1402 -10.1399 -10.1364 -10.1361 -6.2771 -6.2660 -6.2612 -6.2555 -5.7800 -5.7712 -5.7536 -5.7089 -5.6928 -5.6355 -5.6280 -5.6113 -5.5336 -5.5111 -5.4917 -5.4599 -5.4148 -5.3869 -5.3804 -5.3427 -5.3339 -5.3091 -5.2778 -5.2751 -4.2941 -4.2897 -4.2561 -4.2395 -4.2117 -4.1926 -4.1656 -4.1519 -4.1382 -4.1062 -4.0986 -4.0743 -4.0416 -4.0227 -4.0007 -3.9625 -3.9556 -3.9319 -3.8972 -3.8901 -3.8725 -3.8683 -3.8364 -3.8254 0.6903 0.6916 0.7150 0.7155 0.8065 0.8096 0.8558 0.8651 0.8907 0.9018 0.9051 0.9088 0.9505 0.9558 0.9660 0.9737 1.0187 1.0281 1.0351 1.0412 1.0833 1.0885 1.1372 1.1484 1.1940 1.1978 1.2031 1.2217 1.2531 1.2679 1.2960 1.3035 1.3088 1.3244 1.3410 1.3478 5.8882 5.8943 5.9532 5.9559 6.3451 6.3471 6.3578 6.3598 6.4250 6.4267 6.4839 6.4839 6.9369 6.9559 7.0159 7.0228 7.2161 7.2244 7.2291 7.2312 7.3711 7.3728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2369-0.0000 ( 45047 PWs) bands (ev): -16.7561 -16.7561 -16.7190 -16.7190 -16.6855 -16.6855 -16.6843 -16.6843 -16.6719 -16.6719 -16.6691 -16.6691 -10.2884 -10.2884 -10.2825 -10.2823 -10.1655 -10.1652 -10.1473 -10.1470 -10.1414 -10.1406 -10.1330 -10.1322 -6.2979 -6.2806 -6.2756 -6.2677 -5.7796 -5.7790 -5.7449 -5.7224 -5.6611 -5.6508 -5.6227 -5.5697 -5.5491 -5.5176 -5.4801 -5.4395 -5.4271 -5.3996 -5.3855 -5.3602 -5.3180 -5.3133 -5.2776 -5.2645 -4.3444 -4.3234 -4.2916 -4.2819 -4.2479 -4.2115 -4.1821 -4.1769 -4.1169 -4.1006 -4.0963 -4.0556 -4.0292 -3.9946 -3.9862 -3.9355 -3.9073 -3.9022 -3.8884 -3.8704 -3.8468 -3.8170 -3.8122 -3.7969 0.6486 0.6550 0.6991 0.7029 0.7984 0.8052 0.8115 0.8191 0.8556 0.8609 0.9124 0.9160 0.9330 0.9494 0.9705 0.9842 1.0231 1.0321 1.0580 1.0661 1.1008 1.1141 1.1310 1.1502 1.1757 1.1850 1.2044 1.2136 1.2479 1.2690 1.2766 1.2881 1.3343 1.3601 1.3867 1.3949 6.0062 6.0091 6.0934 6.0947 6.3366 6.3417 6.4653 6.4696 6.5843 6.5874 6.5912 6.5937 6.7427 6.7490 6.8297 6.8340 6.9409 6.9466 7.1327 7.1354 7.2218 7.2313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2369 0.4049 ( 45072 PWs) bands (ev): -16.7397 -16.7397 -16.7156 -16.7156 -16.7080 -16.7080 -16.6987 -16.6987 -16.6621 -16.6621 -16.6621 -16.6621 -10.2927 -10.2926 -10.2901 -10.2899 -10.1527 -10.1521 -10.1460 -10.1455 -10.1402 -10.1399 -10.1364 -10.1361 -6.2771 -6.2660 -6.2612 -6.2555 -5.7800 -5.7712 -5.7536 -5.7089 -5.6928 -5.6355 -5.6280 -5.6113 -5.5336 -5.5111 -5.4917 -5.4599 -5.4148 -5.3869 -5.3804 -5.3427 -5.3339 -5.3091 -5.2778 -5.2751 -4.2941 -4.2897 -4.2561 -4.2395 -4.2117 -4.1926 -4.1656 -4.1519 -4.1382 -4.1062 -4.0986 -4.0743 -4.0416 -4.0227 -4.0007 -3.9625 -3.9556 -3.9319 -3.8972 -3.8901 -3.8725 -3.8683 -3.8364 -3.8254 0.6903 0.6916 0.7150 0.7155 0.8065 0.8096 0.8558 0.8651 0.8907 0.9018 0.9051 0.9088 0.9505 0.9559 0.9660 0.9737 1.0187 1.0281 1.0351 1.0412 1.0833 1.0885 1.1372 1.1484 1.1940 1.1978 1.2031 1.2217 1.2531 1.2679 1.2960 1.3035 1.3088 1.3244 1.3410 1.3478 5.8882 5.8943 5.9532 5.9559 6.3451 6.3471 6.3578 6.3598 6.4250 6.4267 6.4839 6.4839 6.9369 6.9559 7.0159 7.0228 7.2161 7.2244 7.2291 7.2312 7.3711 7.3729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2369-0.4049 ( 45072 PWs) bands (ev): -16.7397 -16.7397 -16.7156 -16.7156 -16.7080 -16.7080 -16.6987 -16.6987 -16.6621 -16.6621 -16.6621 -16.6621 -10.2927 -10.2926 -10.2901 -10.2899 -10.1527 -10.1521 -10.1460 -10.1455 -10.1402 -10.1398 -10.1364 -10.1361 -6.2771 -6.2660 -6.2612 -6.2555 -5.7800 -5.7712 -5.7536 -5.7089 -5.6928 -5.6355 -5.6280 -5.6113 -5.5336 -5.5111 -5.4917 -5.4599 -5.4148 -5.3869 -5.3804 -5.3427 -5.3339 -5.3091 -5.2778 -5.2751 -4.2941 -4.2897 -4.2561 -4.2395 -4.2117 -4.1926 -4.1656 -4.1519 -4.1382 -4.1062 -4.0986 -4.0743 -4.0416 -4.0227 -4.0007 -3.9625 -3.9556 -3.9319 -3.8972 -3.8901 -3.8725 -3.8683 -3.8364 -3.8254 0.6903 0.6916 0.7150 0.7155 0.8065 0.8096 0.8558 0.8651 0.8907 0.9018 0.9051 0.9088 0.9505 0.9559 0.9660 0.9737 1.0187 1.0281 1.0351 1.0412 1.0833 1.0885 1.1371 1.1484 1.1940 1.1978 1.2031 1.2217 1.2531 1.2679 1.2960 1.3035 1.3088 1.3244 1.3410 1.3478 5.8882 5.8943 5.9532 5.9559 6.3451 6.3471 6.3578 6.3598 6.4250 6.4267 6.4839 6.4839 6.9369 6.9559 7.0159 7.0228 7.2161 7.2244 7.2291 7.2312 7.3711 7.3729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3755 ev ! total energy = -392.14838221 Ry Harris-Foulkes estimate = -392.14838221 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.26365428 Ry hartree contribution = 88.44586270 Ry xc contribution = -96.42223385 Ry ewald contribution = -277.90835677 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CsHC2.save init_run : 19.04s CPU 13.80s WALL ( 1 calls) electrons : 586.72s CPU 426.52s WALL ( 1 calls) Called by init_run: wfcinit : 15.83s CPU 11.25s WALL ( 1 calls) potinit : 0.50s CPU 0.45s WALL ( 1 calls) Called by electrons: c_bands : 449.06s CPU 351.19s WALL ( 12 calls) sum_band : 120.87s CPU 62.90s WALL ( 12 calls) v_of_rho : 0.64s CPU 0.34s WALL ( 13 calls) v_h : 0.05s CPU 0.03s WALL ( 13 calls) v_xc : 0.60s CPU 0.31s WALL ( 13 calls) newd : 16.27s CPU 12.37s WALL ( 13 calls) mix_rho : 0.67s CPU 0.37s WALL ( 12 calls) Called by c_bands: init_us_2 : 5.12s CPU 2.71s WALL ( 350 calls) cegterg : 361.33s CPU 305.18s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.36s CPU 0.82s WALL ( 168 calls) addusdens : 0.86s CPU 0.57s WALL ( 12 calls) Called by *egterg: h_psi : 263.17s CPU 204.80s WALL ( 767 calls) s_psi : 24.22s CPU 24.03s WALL ( 767 calls) g_psi : 0.79s CPU 0.87s WALL ( 585 calls) cdiaghg : 24.90s CPU 25.26s WALL ( 753 calls) cegterg:over : 20.47s CPU 20.42s WALL ( 585 calls) cegterg:upda : 19.41s CPU 19.92s WALL ( 585 calls) cegterg:last : 6.04s CPU 6.04s WALL ( 168 calls) cdiaghg:chol : 1.58s CPU 1.60s WALL ( 753 calls) cdiaghg:inve : 1.06s CPU 1.20s WALL ( 753 calls) cdiaghg:para : 2.14s CPU 2.13s WALL ( 1506 calls) Called by h_psi: h_psi:vloc : 200.40s CPU 142.21s WALL ( 767 calls) h_psi:vnl : 60.87s CPU 60.81s WALL ( 767 calls) add_vuspsi : 32.45s CPU 32.50s WALL ( 767 calls) General routines calbec : 56.58s CPU 42.62s WALL ( 935 calls) fft : 1.22s CPU 0.69s WALL ( 387 calls) ffts : 0.27s CPU 0.15s WALL ( 100 calls) fftw : 265.72s CPU 171.54s WALL ( 292876 calls) interpolate : 0.58s CPU 0.31s WALL ( 100 calls) Parallel routines fft_scatter : 60.84s CPU 49.35s WALL ( 293363 calls) PWSCF : 10m17.11s CPU 7m35.61s WALL This run was terminated on: 0:33:25 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=