Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:30:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 20 5 1933 831 126 Max 35 21 6 1944 854 135 Sum 2513 1453 419 139747 60895 9479 bravais-lattice index = 14 lattice parameter (alat) = 13.4146 a.u. unit-cell volume = 1399.0400 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 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)= 13.414598 celldm(2)= 0.538803 celldm(3)= 1.095989 celldm(4)= 0.191803 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.538803 0.000000 ) a(3) = ( 0.000000 0.210214 1.075641 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.855966 -0.362713 ) b(3) = ( 0.000000 0.000000 0.929678 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 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 0.3098928), wk = 0.0370370 k( 3) = ( 0.0000000 0.3093277 -0.0604522), wk = 0.0370370 k( 4) = ( 0.0000000 0.3093277 0.2494406), wk = 0.0370370 k( 5) = ( 0.0000000 0.3093277 -0.3703451), wk = 0.0370370 k( 6) = ( 0.0000000 0.6186554 -0.1209045), wk = 0.0370370 k( 7) = ( 0.0000000 0.6186554 0.1889883), wk = 0.0370370 k( 8) = ( 0.0000000 0.6186554 -0.4307973), wk = 0.0370370 k( 9) = ( 0.0000000 -0.9279832 0.1813567), wk = 0.0185185 k( 10) = ( 0.0000000 -0.9279832 0.4912495), wk = 0.0370370 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.3098928), wk = 0.0740741 k( 13) = ( 0.3333333 0.3093277 -0.0604522), wk = 0.0740741 k( 14) = ( 0.3333333 0.3093277 0.2494406), wk = 0.0740741 k( 15) = ( 0.3333333 0.3093277 -0.3703451), wk = 0.0740741 k( 16) = ( 0.3333333 0.6186554 -0.1209045), wk = 0.0740741 k( 17) = ( 0.3333333 0.6186554 0.1889883), wk = 0.0740741 k( 18) = ( 0.3333333 0.6186554 -0.4307973), wk = 0.0740741 k( 19) = ( 0.3333333 -0.9279832 0.1813567), wk = 0.0370370 k( 20) = ( 0.3333333 -0.9279832 0.4912495), 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 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0740741 k( 16) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 20) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 Dense grid: 139747 G-vectors FFT dimensions: ( 80, 45, 90) Smooth grid: 60895 G-vectors FFT dimensions: ( 60, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 226, 76) NL pseudopotentials 0.32 Mb ( 113, 184) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1942) G-vector shells 0.01 Mb ( 1845) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.05 Mb ( 226, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.43 Mb ( 184, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 63.99959, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 11.9 secs total energy = -237.12724820 Ry Harris-Foulkes estimate = -239.11512776 Ry estimated scf accuracy < 3.02577626 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-03, avg # of iterations = 3.0 total cpu time spent up to now is 19.6 secs total energy = -237.66125011 Ry Harris-Foulkes estimate = -238.37394423 Ry estimated scf accuracy < 1.25207827 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 3.8 total cpu time spent up to now is 27.5 secs total energy = -237.94618076 Ry Harris-Foulkes estimate = -238.08313706 Ry estimated scf accuracy < 0.29634491 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 3.1 total cpu time spent up to now is 34.1 secs total energy = -238.00713094 Ry Harris-Foulkes estimate = -238.02483874 Ry estimated scf accuracy < 0.03695756 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-05, avg # of iterations = 4.0 total cpu time spent up to now is 42.4 secs total energy = -238.01904214 Ry Harris-Foulkes estimate = -238.02374146 Ry estimated scf accuracy < 0.01051054 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 2.7 total cpu time spent up to now is 48.3 secs total energy = -238.02082378 Ry Harris-Foulkes estimate = -238.02147597 Ry estimated scf accuracy < 0.00150454 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-06, avg # of iterations = 4.2 total cpu time spent up to now is 56.5 secs total energy = -238.02132789 Ry Harris-Foulkes estimate = -238.02134243 Ry estimated scf accuracy < 0.00004433 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-08, avg # of iterations = 3.0 total cpu time spent up to now is 63.6 secs total energy = -238.02133748 Ry Harris-Foulkes estimate = -238.02133928 Ry estimated scf accuracy < 0.00000517 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 3.0 total cpu time spent up to now is 70.1 secs total energy = -238.02133867 Ry Harris-Foulkes estimate = -238.02133874 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-10, avg # of iterations = 3.9 total cpu time spent up to now is 78.2 secs total energy = -238.02133876 Ry Harris-Foulkes estimate = -238.02133877 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 1.9 total cpu time spent up to now is 83.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7609 PWs) bands (ev): -22.6418 -22.6418 -22.4589 -22.4589 -20.1649 -20.1649 -19.8754 -19.8754 -14.2646 -14.2646 -14.1230 -14.1230 -12.7392 -12.7392 -12.7362 -12.7362 -11.0440 -11.0440 -10.8113 -10.8113 -8.1067 -8.1067 -8.0804 -8.0804 -6.4659 -6.4659 -5.9404 -5.9404 -5.7056 -5.7056 -5.6818 -5.6818 -5.4844 -5.4844 -5.3763 -5.3763 -5.1589 -5.1589 -5.0141 -5.0141 -4.8809 -4.8809 -4.7839 -4.7839 -4.0986 -4.0986 -3.6255 -3.6255 -2.1109 -2.1109 -2.0458 -2.0458 -1.9503 -1.9503 -1.1090 -1.1090 -1.1019 -1.1019 -0.9382 -0.9382 -0.7793 -0.7793 -0.3967 -0.3967 3.6119 3.6119 3.7413 3.7413 5.7283 5.7283 6.1707 6.1707 6.3706 6.3706 7.6619 7.6620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3099 ( 7618 PWs) bands (ev): -22.6417 -22.6417 -22.4590 -22.4590 -20.1650 -20.1650 -19.8755 -19.8755 -14.2821 -14.2821 -14.1044 -14.1044 -12.8045 -12.8044 -12.6657 -12.6657 -11.0593 -11.0592 -10.8024 -10.8024 -8.1167 -8.1160 -8.0593 -8.0586 -6.5094 -6.5093 -5.9875 -5.9873 -5.7141 -5.7131 -5.6565 -5.6557 -5.3516 -5.3505 -5.3008 -5.3000 -5.1986 -5.1982 -5.0693 -5.0677 -4.8844 -4.8835 -4.8264 -4.8255 -4.1042 -4.1031 -3.6879 -3.6876 -2.1006 -2.1006 -2.0046 -2.0045 -1.8571 -1.8566 -1.2130 -1.2121 -1.0559 -1.0553 -0.9701 -0.9696 -0.8071 -0.8066 -0.3711 -0.3710 3.5211 3.5211 3.8384 3.8384 5.9918 5.9924 6.1198 6.1204 6.5097 6.5107 7.0646 7.0649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3093-0.0605 ( 7612 PWs) bands (ev): -22.6317 -22.6317 -22.4534 -22.4534 -20.1592 -20.1592 -19.8756 -19.8756 -14.2173 -14.2172 -14.0891 -14.0891 -12.7333 -12.7333 -12.7147 -12.7146 -11.0543 -11.0542 -10.8143 -10.8143 -8.1034 -8.1021 -8.0806 -8.0794 -6.4885 -6.4878 -5.9584 -5.9567 -5.7152 -5.7145 -5.6789 -5.6779 -5.5863 -5.5843 -5.3838 -5.3828 -5.2448 -5.2445 -5.1058 -5.1034 -5.0048 -5.0023 -4.9415 -4.9406 -4.1005 -4.1001 -3.6420 -3.6416 -2.2349 -2.2323 -1.9686 -1.9681 -1.9131 -1.9099 -1.1601 -1.1599 -1.1244 -1.1231 -0.9725 -0.9720 -0.8097 -0.8088 -0.3988 -0.3981 3.7196 3.7196 3.8807 3.8810 6.0667 6.0672 6.1257 6.1259 6.4169 6.4179 7.5491 7.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3093 0.2494 ( 7604 PWs) bands (ev): -22.6316 -22.6316 -22.4535 -22.4535 -20.1592 -20.1592 -19.8757 -19.8757 -14.2308 -14.2308 -14.0742 -14.0742 -12.7895 -12.7894 -12.6536 -12.6536 -11.0700 -11.0700 -10.8060 -10.8059 -8.1116 -8.1107 -8.0599 -8.0589 -6.5245 -6.5241 -5.9934 -5.9918 -5.7063 -5.7049 -5.7017 -5.7012 -5.5552 -5.5532 -5.3377 -5.3369 -5.2424 -5.2418 -5.0770 -5.0751 -4.9927 -4.9919 -4.9613 -4.9595 -4.0902 -4.0897 -3.6982 -3.6981 -2.2251 -2.2231 -1.9627 -1.9624 -1.8086 -1.8057 -1.2746 -1.2738 -1.1332 -1.1320 -0.9684 -0.9667 -0.8232 -0.8213 -0.3756 -0.3752 3.6423 3.6424 3.9589 3.9593 5.9704 5.9709 6.2807 6.2818 6.5328 6.5337 7.3506 7.3515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3093-0.3703 ( 7609 PWs) bands (ev): -22.6316 -22.6316 -22.4535 -22.4535 -20.1592 -20.1592 -19.8757 -19.8757 -14.2344 -14.2344 -14.0709 -14.0709 -12.7820 -12.7820 -12.6636 -12.6635 -11.0557 -11.0556 -10.8154 -10.8154 -8.1150 -8.1131 -8.0644 -8.0625 -6.5128 -6.5126 -6.0090 -6.0080 -5.7104 -5.7095 -5.6303 -5.6297 -5.4892 -5.4888 -5.3578 -5.3567 -5.2649 -5.2641 -5.0982 -5.0963 -5.0753 -5.0734 -4.9547 -4.9531 -4.1301 -4.1293 -3.6659 -3.6656 -2.2201 -2.2176 -1.9496 -1.9492 -1.8969 -1.8943 -1.1896 -1.1872 -1.0627 -1.0597 -0.9974 -0.9968 -0.7999 -0.7991 -0.4243 -0.4237 3.6697 3.6697 3.9309 3.9313 6.0781 6.0790 6.3996 6.4000 6.5960 6.5965 7.0915 7.0921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6187-0.1209 ( 7622 PWs) bands (ev): -22.6113 -22.6113 -22.4427 -22.4427 -20.1475 -20.1475 -19.8762 -19.8762 -14.1130 -14.1130 -14.0241 -14.0240 -12.7142 -12.7141 -12.6801 -12.6800 -11.0781 -11.0780 -10.8216 -10.8215 -8.0951 -8.0932 -8.0787 -8.0767 -6.5373 -6.5365 -6.0088 -6.0065 -5.9002 -5.8996 -5.7180 -5.7169 -5.6460 -5.6451 -5.5510 -5.5505 -5.3631 -5.3626 -5.2333 -5.2322 -5.2162 -5.2157 -5.0431 -5.0424 -4.1044 -4.1039 -3.6826 -3.6821 -2.3791 -2.3782 -2.0350 -2.0347 -1.7334 -1.7321 -1.2618 -1.2616 -1.2348 -1.2334 -1.0360 -1.0349 -0.8274 -0.8254 -0.4163 -0.4157 3.8977 3.8978 4.1072 4.1075 5.9470 5.9472 6.3723 6.3727 6.9350 6.9352 7.5548 7.5551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6187 0.1890 ( 7630 PWs) bands (ev): -22.6113 -22.6113 -22.4427 -22.4427 -20.1475 -20.1475 -19.8762 -19.8762 -14.1221 -14.1221 -14.0136 -14.0135 -12.7522 -12.7522 -12.6405 -12.6405 -11.0804 -11.0803 -10.8237 -10.8236 -8.1068 -8.1049 -8.0603 -8.0584 -6.5440 -6.5435 -6.0498 -6.0476 -5.9184 -5.9165 -5.7286 -5.7275 -5.6763 -5.6757 -5.4943 -5.4942 -5.4096 -5.4086 -5.2824 -5.2814 -5.0868 -5.0855 -4.9959 -4.9950 -4.0982 -4.0979 -3.6884 -3.6882 -2.3951 -2.3942 -2.0490 -2.0490 -1.7386 -1.7375 -1.3237 -1.3233 -1.2110 -1.2096 -0.9964 -0.9932 -0.8226 -0.8192 -0.4332 -0.4328 3.8598 3.8599 4.1224 4.1229 5.9364 5.9372 6.4057 6.4062 7.0133 7.0138 7.5140 7.5142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6187-0.4308 ( 7615 PWs) bands (ev): -22.6112 -22.6112 -22.4427 -22.4427 -20.1475 -20.1475 -19.8762 -19.8762 -14.1267 -14.1266 -14.0092 -14.0091 -12.7442 -12.7442 -12.6512 -12.6511 -11.0651 -11.0651 -10.8338 -10.8338 -8.1088 -8.1073 -8.0661 -8.0646 -6.5306 -6.5302 -6.0736 -6.0713 -5.8242 -5.8212 -5.6916 -5.6901 -5.6760 -5.6753 -5.5865 -5.5857 -5.3693 -5.3685 -5.2916 -5.2909 -5.1080 -5.1066 -5.0434 -5.0425 -4.1379 -4.1378 -3.6617 -3.6615 -2.3757 -2.3745 -2.0568 -2.0567 -1.8273 -1.8267 -1.2796 -1.2781 -1.0875 -1.0869 -1.0195 -1.0191 -0.7928 -0.7919 -0.4943 -0.4933 3.8972 3.8973 4.0916 4.0919 6.0011 6.0015 6.3444 6.3448 7.3195 7.3197 7.6078 7.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9280 0.1814 ( 7622 PWs) bands (ev): -22.6009 -22.6009 -22.4374 -22.4374 -20.1416 -20.1416 -19.8766 -19.8766 -14.0512 -14.0512 -13.9975 -13.9975 -12.7035 -12.7035 -12.6644 -12.6644 -11.0917 -11.0917 -10.8260 -10.8260 -8.0899 -8.0899 -8.0748 -8.0748 -6.5649 -6.5649 -6.0637 -6.0637 -6.0061 -6.0061 -5.7566 -5.7566 -5.6793 -5.6793 -5.6497 -5.6497 -5.4484 -5.4484 -5.3167 -5.3167 -5.2058 -5.2058 -5.0316 -5.0316 -4.1072 -4.1072 -3.7068 -3.7068 -2.4369 -2.4369 -2.0863 -2.0863 -1.6348 -1.6348 -1.3301 -1.3301 -1.2899 -1.2899 -1.0681 -1.0681 -0.8367 -0.8367 -0.4257 -0.4257 3.9614 3.9614 4.1967 4.1967 5.8579 5.8579 6.3614 6.3614 7.2440 7.2440 7.9421 7.9421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9280 0.4912 ( 7623 PWs) bands (ev): -22.6009 -22.6009 -22.4374 -22.4374 -20.1416 -20.1416 -19.8766 -19.8766 -14.0617 -14.0616 -13.9854 -13.9854 -12.7297 -12.7297 -12.6401 -12.6400 -11.0794 -11.0794 -10.8384 -10.8384 -8.1059 -8.1052 -8.0600 -8.0594 -6.5466 -6.5465 -6.1544 -6.1533 -5.9515 -5.9496 -5.8062 -5.8055 -5.6873 -5.6864 -5.6039 -5.6031 -5.4924 -5.4917 -5.3677 -5.3670 -5.0860 -5.0851 -4.9968 -4.9960 -4.1221 -4.1215 -3.6730 -3.6727 -2.4613 -2.4612 -2.1114 -2.1112 -1.7703 -1.7698 -1.3661 -1.3657 -1.1326 -1.1313 -1.0205 -1.0189 -0.8069 -0.8058 -0.4971 -0.4967 3.9578 3.9579 4.1653 4.1654 5.8979 5.8983 6.3485 6.3489 7.4138 7.4144 7.8702 7.8704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 7593 PWs) bands (ev): -22.5993 -22.5993 -22.5081 -22.5081 -20.0898 -20.0898 -19.9454 -19.9454 -14.2374 -14.2374 -14.1669 -14.1669 -12.7108 -12.7108 -12.7081 -12.7081 -11.0197 -11.0197 -10.9026 -10.9026 -8.0747 -8.0746 -8.0614 -8.0613 -6.3286 -6.3282 -6.0898 -6.0895 -5.7882 -5.7881 -5.7202 -5.7193 -5.4134 -5.4133 -5.3978 -5.3961 -5.1309 -5.1309 -5.0619 -5.0610 -4.8465 -4.8460 -4.7957 -4.7949 -3.9661 -3.9654 -3.7409 -3.7400 -2.0871 -2.0870 -2.0293 -2.0286 -1.7587 -1.7583 -1.3187 -1.3186 -1.0743 -1.0735 -0.9891 -0.9882 -0.6813 -0.6808 -0.4931 -0.4928 3.6731 3.6733 3.7376 3.7376 5.9295 5.9296 6.2778 6.2779 6.3754 6.3755 7.0315 7.0315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3099 ( 7592 PWs) bands (ev): -22.5992 -22.5992 -22.5082 -22.5082 -20.0899 -20.0899 -19.9454 -19.9454 -14.2464 -14.2464 -14.1595 -14.1595 -12.7393 -12.7392 -12.6742 -12.6742 -11.0274 -11.0274 -10.8954 -10.8953 -8.0825 -8.0822 -8.0630 -8.0628 -6.3590 -6.3586 -6.1272 -6.1265 -5.7400 -5.7395 -5.6920 -5.6915 -5.3411 -5.3401 -5.3169 -5.3158 -5.1511 -5.1504 -5.1016 -5.1004 -4.8683 -4.8680 -4.8379 -4.8371 -4.0077 -4.0070 -3.7964 -3.7956 -2.0783 -2.0783 -2.0220 -2.0214 -1.6639 -1.6633 -1.3308 -1.3299 -1.0521 -1.0513 -1.0066 -1.0063 -0.7147 -0.7141 -0.4951 -0.4946 3.6247 3.6251 3.7837 3.7840 5.9751 5.9755 6.2216 6.2219 6.6075 6.6077 7.2415 7.2418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3093-0.0605 ( 7602 PWs) bands (ev): -22.5902 -22.5902 -22.5014 -22.5014 -20.0857 -20.0857 -19.9442 -19.9442 -14.1922 -14.1922 -14.1282 -14.1282 -12.7082 -12.7082 -12.6937 -12.6936 -11.0212 -11.0211 -10.8988 -10.8988 -8.0885 -8.0882 -8.0627 -8.0624 -6.3476 -6.3470 -6.1026 -6.1016 -5.7610 -5.7605 -5.7085 -5.7073 -5.5341 -5.5329 -5.4353 -5.4348 -5.2046 -5.2037 -5.1390 -5.1376 -4.9974 -4.9953 -4.9472 -4.9453 -3.9790 -3.9782 -3.7574 -3.7566 -2.1534 -2.1524 -2.0191 -2.0186 -1.7082 -1.7071 -1.3115 -1.3109 -1.1149 -1.1143 -1.0204 -1.0200 -0.7117 -0.7112 -0.5081 -0.5075 3.7571 3.7573 3.8454 3.8455 6.0542 6.0544 6.2511 6.2514 6.6125 6.6129 7.2583 7.2585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3093 0.2494 ( 7603 PWs) bands (ev): -22.5902 -22.5902 -22.5014 -22.5014 -20.0857 -20.0857 -19.9442 -19.9442 -14.1988 -14.1988 -14.1222 -14.1222 -12.7318 -12.7317 -12.6668 -12.6668 -11.0286 -11.0286 -10.8916 -10.8916 -8.0942 -8.0937 -8.0669 -8.0665 -6.3676 -6.3671 -6.1249 -6.1238 -5.7333 -5.7325 -5.7133 -5.7124 -5.5154 -5.5138 -5.4222 -5.4209 -5.1639 -5.1635 -5.1082 -5.1072 -5.0054 -5.0048 -4.9622 -4.9617 -4.0089 -4.0085 -3.8048 -3.8043 -2.1549 -2.1540 -2.0241 -2.0235 -1.6239 -1.6226 -1.3423 -1.3413 -1.1052 -1.1045 -1.0191 -1.0183 -0.7454 -0.7441 -0.5129 -0.5123 3.7234 3.7237 3.8870 3.8873 5.9753 5.9757 6.2166 6.2169 6.7842 6.7844 7.3880 7.3886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3093-0.3703 ( 7598 PWs) bands (ev): -22.5902 -22.5902 -22.5014 -22.5014 -20.0857 -20.0857 -19.9443 -19.9442 -14.2013 -14.2013 -14.1208 -14.1208 -12.7268 -12.7267 -12.6704 -12.6704 -11.0219 -11.0218 -10.8990 -10.8990 -8.0873 -8.0865 -8.0664 -8.0656 -6.3670 -6.3666 -6.1407 -6.1398 -5.7419 -5.7417 -5.6778 -5.6774 -5.4549 -5.4540 -5.3829 -5.3822 -5.2090 -5.2079 -5.1370 -5.1361 -5.0619 -5.0609 -4.9922 -4.9906 -4.0086 -4.0082 -3.7812 -3.7806 -2.1463 -2.1452 -2.0111 -2.0106 -1.6828 -1.6819 -1.3103 -1.3090 -1.0908 -1.0892 -1.0354 -1.0348 -0.7024 -0.7019 -0.5187 -0.5182 3.7330 3.7333 3.8677 3.8680 6.0559 6.0565 6.2525 6.2528 6.9622 6.9625 7.4146 7.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6187-0.1209 ( 7597 PWs) bands (ev): -22.5719 -22.5719 -22.4878 -22.4878 -20.0773 -20.0773 -19.9419 -19.9419 -14.0945 -14.0945 -14.0500 -14.0500 -12.6964 -12.6964 -12.6761 -12.6761 -11.0240 -11.0239 -10.8923 -10.8922 -8.1060 -8.1057 -8.0777 -8.0774 -6.3843 -6.3836 -6.1298 -6.1286 -5.8250 -5.8242 -5.7444 -5.7430 -5.6729 -5.6723 -5.6137 -5.6123 -5.3502 -5.3494 -5.3045 -5.3033 -5.1625 -5.1612 -5.0756 -5.0749 -4.0086 -4.0077 -3.7968 -3.7962 -2.2559 -2.2552 -2.0725 -2.0719 -1.5912 -1.5903 -1.3253 -1.3238 -1.2083 -1.2077 -1.0964 -1.0955 -0.7497 -0.7485 -0.5404 -0.5397 3.9006 3.9007 4.0104 4.0105 6.0362 6.0366 6.2649 6.2654 7.3101 7.3106 7.7449 7.7456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6187 0.1890 ( 7626 PWs) bands (ev): -22.5719 -22.5719 -22.4879 -22.4879 -20.0774 -20.0773 -19.9420 -19.9420 -14.0987 -14.0987 -14.0453 -14.0453 -12.7133 -12.7132 -12.6586 -12.6586 -11.0247 -11.0246 -10.8922 -10.8922 -8.1077 -8.1071 -8.0786 -8.0781 -6.3796 -6.3791 -6.1179 -6.1162 -5.9018 -5.9002 -5.7485 -5.7474 -5.7156 -5.7152 -5.6158 -5.6151 -5.3495 -5.3486 -5.3022 -5.3008 -5.0664 -5.0657 -5.0200 -5.0196 -4.0084 -4.0083 -3.8001 -3.7998 -2.2713 -2.2707 -2.0891 -2.0884 -1.5984 -1.5980 -1.3388 -1.3371 -1.2158 -1.2138 -1.0722 -1.0704 -0.7552 -0.7534 -0.5556 -0.5550 3.8946 3.8947 4.0293 4.0295 6.0173 6.0179 6.2488 6.2491 7.3066 7.3068 7.6748 7.6761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6187-0.4308 ( 7625 PWs) bands (ev): -22.5719 -22.5719 -22.4879 -22.4879 -20.0774 -20.0774 -19.9420 -19.9420 -14.1019 -14.1019 -14.0432 -14.0432 -12.7084 -12.7084 -12.6622 -12.6622 -11.0175 -11.0175 -10.9001 -10.9000 -8.1029 -8.1025 -8.0752 -8.0748 -6.3817 -6.3812 -6.1565 -6.1550 -5.8261 -5.8242 -5.7686 -5.7671 -5.6756 -5.6747 -5.5959 -5.5947 -5.3549 -5.3541 -5.3049 -5.3042 -5.1213 -5.1206 -5.0777 -5.0773 -4.0114 -4.0110 -3.7818 -3.7814 -2.2606 -2.2598 -2.0779 -2.0771 -1.6657 -1.6653 -1.2979 -1.2959 -1.2042 -1.2021 -1.0829 -1.0823 -0.7070 -0.7065 -0.5626 -0.5617 3.9058 3.9059 4.0103 4.0106 6.0567 6.0571 6.2411 6.2415 7.6224 7.6233 7.7739 7.7743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9280 0.1814 ( 7620 PWs) bands (ev): -22.5627 -22.5627 -22.4811 -22.4811 -20.0731 -20.0731 -19.9409 -19.9409 -14.0392 -14.0392 -14.0128 -14.0128 -12.6893 -12.6893 -12.6713 -12.6713 -11.0253 -11.0253 -10.8897 -10.8897 -8.1086 -8.1085 -8.0925 -8.0924 -6.4011 -6.4008 -6.1494 -6.1492 -5.9461 -5.9459 -5.8422 -5.8414 -5.6579 -5.6577 -5.6577 -5.6572 -5.4525 -5.4517 -5.4126 -5.4124 -5.1558 -5.1553 -5.0782 -5.0782 -4.0269 -4.0261 -3.8202 -3.8197 -2.3042 -2.3033 -2.1134 -2.1125 -1.5289 -1.5279 -1.3583 -1.3565 -1.2434 -1.2431 -1.1323 -1.1316 -0.7675 -0.7669 -0.5564 -0.5559 3.9506 3.9508 4.0705 4.0706 5.9937 5.9941 6.2612 6.2616 7.6530 7.6532 8.1286 8.1288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9280 0.4912 ( 7629 PWs) bands (ev): -22.5626 -22.5626 -22.4811 -22.4811 -20.0732 -20.0732 -19.9409 -19.9409 -14.0448 -14.0448 -14.0066 -14.0066 -12.7023 -12.7023 -12.6583 -12.6583 -11.0191 -11.0191 -10.8971 -10.8970 -8.1111 -8.1109 -8.0841 -8.0839 -6.3835 -6.3833 -6.1243 -6.1229 -6.0230 -6.0215 -5.8562 -5.8556 -5.7427 -5.7420 -5.6789 -5.6781 -5.4461 -5.4455 -5.3884 -5.3880 -5.0723 -5.0720 -5.0260 -5.0256 -4.0113 -4.0109 -3.7917 -3.7915 -2.3210 -2.3204 -2.1296 -2.1287 -1.6322 -1.6319 -1.3383 -1.3364 -1.2418 -1.2394 -1.1038 -1.1028 -0.7337 -0.7331 -0.5820 -0.5818 3.9627 3.9628 4.0690 4.0692 6.0207 6.0210 6.2483 6.2485 7.7055 7.7058 7.9520 7.9530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.4498 ev ! total energy = -238.02133876 Ry Harris-Foulkes estimate = -238.02133876 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -173.76087127 Ry hartree contribution = 109.53162579 Ry xc contribution = -73.06923077 Ry ewald contribution = -100.72286251 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file H2C2O.save init_run : 5.61s CPU 3.05s WALL ( 1 calls) electrons : 141.83s CPU 79.56s WALL ( 1 calls) Called by init_run: wfcinit : 4.81s CPU 2.55s WALL ( 1 calls) potinit : 0.30s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 124.49s CPU 70.24s WALL ( 11 calls) sum_band : 16.43s CPU 8.84s WALL ( 11 calls) v_of_rho : 0.17s CPU 0.09s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.16s CPU 0.08s WALL ( 12 calls) newd : 0.41s CPU 0.21s WALL ( 12 calls) mix_rho : 0.16s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.10s WALL ( 460 calls) cegterg : 123.22s CPU 69.59s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.42s WALL ( 220 calls) addusdens : 0.26s CPU 0.13s WALL ( 11 calls) Called by *egterg: h_psi : 71.98s CPU 40.11s WALL ( 952 calls) s_psi : 2.97s CPU 1.54s WALL ( 952 calls) g_psi : 0.08s CPU 0.04s WALL ( 712 calls) cdiaghg : 40.03s CPU 23.36s WALL ( 932 calls) cegterg:over : 5.30s CPU 2.85s WALL ( 712 calls) cegterg:upda : 3.06s CPU 1.71s WALL ( 712 calls) cegterg:last : 0.70s CPU 0.52s WALL ( 220 calls) cdiaghg:chol : 1.62s CPU 0.94s WALL ( 932 calls) cdiaghg:inve : 1.13s CPU 0.62s WALL ( 932 calls) cdiaghg:para : 2.29s CPU 1.43s WALL ( 1864 calls) Called by h_psi: h_psi:vloc : 63.95s CPU 35.86s WALL ( 952 calls) h_psi:vnl : 7.86s CPU 4.18s WALL ( 952 calls) add_vuspsi : 3.70s CPU 1.98s WALL ( 952 calls) General routines calbec : 5.61s CPU 2.96s WALL ( 1172 calls) fft : 0.68s CPU 0.36s WALL ( 356 calls) ffts : 0.10s CPU 0.06s WALL ( 92 calls) fftw : 73.94s CPU 41.21s WALL ( 224416 calls) interpolate : 0.28s CPU 0.15s WALL ( 92 calls) Parallel routines fft_scatter : 60.67s CPU 33.26s WALL ( 224864 calls) PWSCF : 2m32.26s CPU 1m29.30s WALL This run was terminated on: 22:31:57 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=