Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34:10 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 55 31 9 3100 1344 204 Max 56 32 10 3106 1362 208 Sum 1987 1141 329 111697 48673 7423 bravais-lattice index = 14 lattice parameter (alat) = 8.6134 a.u. unit-cell volume = 1118.7191 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 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)= 8.613371 celldm(2)= 1.041466 celldm(3)= 1.788065 celldm(4)= 0.226311 celldm(5)= 0.248521 celldm(6)= 0.136234 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.141883 1.031756 0.000000 ) a(3) = ( 0.444371 0.347359 1.696777 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.137516 -0.233740 ) b(2) = ( 0.000000 0.969222 -0.198416 ) b(3) = ( 0.000000 0.000000 0.589353 ) 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) 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= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1964509), wk = 0.0266667 k( 3) = ( 0.0000000 0.1938444 -0.0396833), wk = 0.0266667 k( 4) = ( 0.0000000 0.1938444 0.1567676), wk = 0.0266667 k( 5) = ( 0.0000000 0.1938444 -0.2361341), wk = 0.0266667 k( 6) = ( 0.0000000 0.3876887 -0.0793665), wk = 0.0266667 k( 7) = ( 0.0000000 0.3876887 0.1170844), wk = 0.0266667 k( 8) = ( 0.0000000 0.3876887 -0.2758174), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0275033 -0.0467479), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0275033 0.1497030), wk = 0.0266667 k( 11) = ( 0.2000000 -0.0275033 -0.2431988), wk = 0.0266667 k( 12) = ( 0.2000000 0.1663411 -0.0864312), wk = 0.0266667 k( 13) = ( 0.2000000 0.1663411 0.1100197), wk = 0.0266667 k( 14) = ( 0.2000000 0.1663411 -0.2828820), wk = 0.0266667 k( 15) = ( 0.2000000 0.3601854 -0.1261144), wk = 0.0266667 k( 16) = ( 0.2000000 0.3601854 0.0703365), wk = 0.0266667 k( 17) = ( 0.2000000 0.3601854 -0.3225653), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4151920 0.0326186), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4151920 0.2290695), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4151920 -0.1638323), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2213476 -0.0070646), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2213476 0.1893862), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2213476 -0.2035155), wk = 0.0266667 k( 24) = ( 0.4000000 -0.0550066 -0.0934958), wk = 0.0266667 k( 25) = ( 0.4000000 -0.0550066 0.1029551), wk = 0.0266667 k( 26) = ( 0.4000000 -0.0550066 -0.2899467), wk = 0.0266667 k( 27) = ( 0.4000000 0.1388378 -0.1331791), wk = 0.0266667 k( 28) = ( 0.4000000 0.1388378 0.0632718), wk = 0.0266667 k( 29) = ( 0.4000000 0.1388378 -0.3296299), wk = 0.0266667 k( 30) = ( 0.4000000 0.3326821 -0.1728623), wk = 0.0266667 k( 31) = ( 0.4000000 0.3326821 0.0235886), wk = 0.0266667 k( 32) = ( 0.4000000 0.3326821 -0.3693132), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4426953 -0.0141293), wk = 0.0266667 k( 34) = ( 0.4000000 -0.4426953 0.1823216), wk = 0.0266667 k( 35) = ( 0.4000000 -0.4426953 -0.2105802), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2488509 -0.0538125), wk = 0.0266667 k( 37) = ( 0.4000000 -0.2488509 0.1426383), wk = 0.0266667 k( 38) = ( 0.4000000 -0.2488509 -0.2502634), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0266667 k( 24) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 25) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 35) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 37) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 38) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 111697 G-vectors FFT dimensions: ( 50, 54, 90) Smooth grid: 48673 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 358, 68) NL pseudopotentials 0.43 Mb ( 179, 156) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3101) G-vector shells 0.02 Mb ( 3059) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 358, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.32 Mb ( 156, 2, 68) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 55.99967, renormalised to 56.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 17.8 secs total energy = -212.29759719 Ry Harris-Foulkes estimate = -213.81555245 Ry estimated scf accuracy < 2.46032575 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 3.4 total cpu time spent up to now is 28.7 secs total energy = -212.63010392 Ry Harris-Foulkes estimate = -213.16261402 Ry estimated scf accuracy < 0.90676331 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 3.1 total cpu time spent up to now is 38.7 secs total energy = -212.84728905 Ry Harris-Foulkes estimate = -212.99896596 Ry estimated scf accuracy < 0.32602695 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-04, avg # of iterations = 3.1 total cpu time spent up to now is 46.9 secs total energy = -212.90842198 Ry Harris-Foulkes estimate = -212.92369757 Ry estimated scf accuracy < 0.03040353 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-05, avg # of iterations = 3.7 total cpu time spent up to now is 57.5 secs total energy = -212.91946388 Ry Harris-Foulkes estimate = -212.92188818 Ry estimated scf accuracy < 0.00512913 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-06, avg # of iterations = 3.2 total cpu time spent up to now is 65.7 secs total energy = -212.92025207 Ry Harris-Foulkes estimate = -212.92037727 Ry estimated scf accuracy < 0.00027593 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-07, avg # of iterations = 4.4 total cpu time spent up to now is 78.4 secs total energy = -212.92049645 Ry Harris-Foulkes estimate = -212.92059923 Ry estimated scf accuracy < 0.00026977 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-07, avg # of iterations = 1.0 total cpu time spent up to now is 84.6 secs total energy = -212.92050308 Ry Harris-Foulkes estimate = -212.92052728 Ry estimated scf accuracy < 0.00005579 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-08, avg # of iterations = 3.0 total cpu time spent up to now is 94.8 secs total energy = -212.92053041 Ry Harris-Foulkes estimate = -212.92053631 Ry estimated scf accuracy < 0.00001908 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 1.0 total cpu time spent up to now is 101.3 secs total energy = -212.92052817 Ry Harris-Foulkes estimate = -212.92053134 Ry estimated scf accuracy < 0.00000740 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 111.6 secs total energy = -212.92053111 Ry Harris-Foulkes estimate = -212.92053168 Ry estimated scf accuracy < 0.00000181 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 1.0 total cpu time spent up to now is 118.1 secs total energy = -212.92053077 Ry Harris-Foulkes estimate = -212.92053117 Ry estimated scf accuracy < 0.00000074 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 3.0 total cpu time spent up to now is 128.3 secs total energy = -212.92053113 Ry Harris-Foulkes estimate = -212.92053124 Ry estimated scf accuracy < 0.00000028 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 136.1 secs total energy = -212.92053114 Ry Harris-Foulkes estimate = -212.92053115 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-11, avg # of iterations = 3.3 total cpu time spent up to now is 146.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6101 PWs) bands (ev): -21.6673 -21.6673 -21.4180 -21.4180 -20.2728 -20.2728 -19.3964 -19.3964 -14.3652 -14.3652 -13.6417 -13.6417 -12.1491 -12.1491 -9.8911 -9.8911 -9.2191 -9.2191 -8.4104 -8.4104 -7.7033 -7.7033 -7.1576 -7.1576 -6.4571 -6.4571 -5.8228 -5.8228 -5.4015 -5.4015 -5.1934 -5.1934 -4.7321 -4.7321 -4.2566 -4.2566 -3.8358 -3.8358 -3.4304 -3.4304 -2.7286 -2.7286 -2.6118 -2.6118 -2.3377 -2.3377 -1.3504 -1.3504 -1.0703 -1.0703 -0.8374 -0.8374 -0.3635 -0.3635 -0.0275 -0.0275 3.7263 3.7263 6.3899 6.3899 6.9199 6.9199 7.5390 7.5390 8.3612 8.3612 8.8338 8.8338 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 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 0.1965 ( 6105 PWs) bands (ev): -21.6465 -21.6465 -21.4456 -21.4456 -20.2657 -20.2657 -19.3947 -19.3947 -14.3680 -14.3680 -13.6612 -13.6612 -12.1016 -12.1016 -9.9487 -9.9486 -9.2300 -9.2300 -8.3908 -8.3907 -7.6764 -7.6762 -7.1348 -7.1344 -6.5098 -6.5091 -5.7970 -5.7968 -5.3813 -5.3811 -5.1294 -5.1290 -4.7528 -4.7523 -4.3055 -4.3051 -3.8899 -3.8897 -3.3895 -3.3890 -2.7637 -2.7633 -2.6052 -2.6049 -2.3252 -2.3249 -1.3707 -1.3699 -1.0345 -1.0334 -0.8498 -0.8494 -0.3642 -0.3635 -0.0280 -0.0273 3.7288 3.7288 6.4073 6.4076 7.0769 7.0793 7.3942 7.3967 8.3172 8.3179 8.8609 8.8623 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 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 0.1938-0.0397 ( 6086 PWs) bands (ev): -21.6573 -21.6573 -21.3992 -21.3992 -20.3035 -20.3035 -19.3983 -19.3983 -14.3798 -14.3798 -13.6356 -13.6355 -12.1499 -12.1498 -9.8877 -9.8874 -9.2064 -9.2061 -8.3763 -8.3760 -7.8182 -7.8176 -7.0708 -7.0702 -6.4051 -6.4046 -5.8246 -5.8242 -5.3684 -5.3676 -5.2724 -5.2711 -4.8438 -4.8427 -4.2331 -4.2322 -3.8651 -3.8650 -3.4145 -3.4135 -2.7966 -2.7940 -2.5923 -2.5888 -2.3199 -2.3140 -1.2886 -1.2873 -1.0858 -1.0845 -0.7968 -0.7954 -0.3431 -0.3426 -0.0622 -0.0614 3.8038 3.8040 6.5961 6.5965 6.9598 6.9605 7.6841 7.6854 8.3965 8.3968 8.9517 8.9524 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 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 0.1938 0.1568 ( 6094 PWs) bands (ev): -21.6389 -21.6389 -21.4242 -21.4242 -20.2970 -20.2970 -19.3962 -19.3961 -14.3797 -14.3797 -13.6615 -13.6614 -12.1028 -12.1028 -9.9332 -9.9329 -9.2199 -9.2197 -8.3535 -8.3531 -7.7703 -7.7696 -7.0588 -7.0583 -6.4641 -6.4636 -5.8363 -5.8358 -5.3766 -5.3756 -5.2178 -5.2170 -4.8328 -4.8323 -4.2842 -4.2829 -3.8938 -3.8932 -3.3916 -3.3905 -2.8065 -2.8041 -2.5927 -2.5894 -2.2826 -2.2768 -1.3157 -1.3132 -1.0714 -1.0706 -0.7721 -0.7712 -0.3335 -0.3327 -0.0769 -0.0760 3.8015 3.8017 6.4201 6.4202 7.0580 7.0588 7.9150 7.9161 8.3540 8.3550 8.8186 8.8208 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 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 0.1938-0.2361 ( 6092 PWs) bands (ev): -21.6399 -21.6399 -21.4224 -21.4223 -20.2995 -20.2995 -19.3943 -19.3943 -14.3826 -14.3826 -13.6563 -13.6562 -12.1038 -12.1037 -9.9399 -9.9396 -9.2149 -9.2147 -8.3523 -8.3521 -7.7814 -7.7803 -7.1083 -7.1077 -6.4105 -6.4098 -5.8079 -5.8070 -5.3511 -5.3507 -5.2070 -5.2059 -4.8644 -4.8635 -4.2838 -4.2830 -3.9126 -3.9112 -3.3805 -3.3793 -2.8233 -2.8205 -2.5818 -2.5785 -2.3063 -2.3005 -1.3131 -1.3118 -1.0532 -1.0528 -0.8010 -0.8001 -0.3465 -0.3436 -0.0626 -0.0611 3.8025 3.8026 6.6659 6.6664 7.1663 7.1684 7.3354 7.3374 8.4439 8.4449 8.8739 8.8744 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 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 0.3877-0.0794 ( 6083 PWs) bands (ev): -21.6423 -21.6423 -21.3647 -21.3647 -20.3564 -20.3564 -19.4012 -19.4012 -14.4031 -14.4031 -13.6254 -13.6254 -12.1512 -12.1512 -9.8814 -9.8812 -9.1897 -9.1896 -8.3268 -8.3266 -7.9344 -7.9341 -7.0124 -7.0121 -6.2849 -6.2845 -5.7951 -5.7946 -5.3871 -5.3860 -5.3160 -5.3145 -5.0620 -5.0604 -4.2074 -4.2069 -3.9050 -3.9048 -3.4002 -3.3995 -2.8894 -2.8879 -2.6160 -2.6147 -2.2361 -2.2333 -1.2047 -1.2041 -1.0381 -1.0370 -0.7699 -0.7692 -0.3275 -0.3264 -0.1164 -0.1151 3.9433 3.9434 6.9688 6.9700 7.0629 7.0638 7.9744 7.9759 8.4026 8.4029 8.7890 8.7897 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 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 0.3877 0.1171 ( 6096 PWs) bands (ev): -21.6285 -21.6285 -21.3836 -21.3835 -20.3536 -20.3536 -19.3965 -19.3965 -14.4013 -14.4013 -13.6570 -13.6569 -12.1058 -12.1057 -9.9132 -9.9130 -9.2019 -9.2018 -8.2901 -8.2897 -7.8773 -7.8769 -7.0489 -7.0484 -6.3516 -6.3514 -5.7941 -5.7938 -5.4142 -5.4130 -5.3013 -5.3001 -5.0324 -5.0313 -4.2408 -4.2385 -3.9225 -3.9214 -3.3319 -3.3311 -2.9049 -2.9036 -2.6144 -2.6129 -2.1918 -2.1888 -1.2323 -1.2310 -1.0413 -1.0406 -0.7470 -0.7464 -0.3439 -0.3412 -0.1089 -0.1061 3.9312 3.9313 6.7864 6.7870 7.0869 7.0880 8.1515 8.1519 8.4754 8.4763 8.8158 8.8167 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 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 0.3877-0.2758 ( 6102 PWs) bands (ev): -21.6291 -21.6291 -21.3823 -21.3823 -20.3552 -20.3552 -19.3954 -19.3954 -14.4031 -14.4031 -13.6536 -13.6536 -12.1063 -12.1063 -9.9176 -9.9174 -9.1996 -9.1995 -8.2884 -8.2882 -7.8871 -7.8864 -7.0746 -7.0739 -6.3097 -6.3090 -5.7885 -5.7870 -5.3828 -5.3820 -5.3116 -5.3108 -5.0411 -5.0405 -4.2461 -4.2442 -3.9309 -3.9287 -3.3450 -3.3440 -2.9086 -2.9071 -2.6130 -2.6123 -2.1982 -2.1959 -1.2297 -1.2293 -1.0310 -1.0306 -0.7573 -0.7569 -0.3391 -0.3349 -0.1131 -0.1098 3.9323 3.9324 6.8690 6.8696 7.2211 7.2216 7.8018 7.8028 8.4446 8.4449 8.6880 8.6890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0275-0.0467 ( 6093 PWs) bands (ev): -21.6530 -21.6530 -21.4251 -21.4251 -20.2676 -20.2676 -19.3971 -19.3971 -14.3710 -14.3709 -13.6587 -13.6586 -12.1685 -12.1684 -9.9179 -9.9178 -9.1928 -9.1928 -8.3866 -8.3865 -7.7338 -7.7336 -7.1324 -7.1320 -6.4586 -6.4579 -5.8684 -5.8678 -5.4467 -5.4463 -5.2195 -5.2190 -4.7577 -4.7576 -4.2625 -4.2622 -3.8432 -3.8425 -3.4058 -3.4051 -2.7331 -2.7312 -2.6173 -2.6154 -2.2724 -2.2717 -1.3864 -1.3859 -1.0535 -1.0521 -0.7761 -0.7757 -0.3213 -0.3204 -0.0037 -0.0018 3.8813 3.8814 6.4647 6.4653 7.0232 7.0258 7.5633 7.5646 8.5134 8.5139 8.8132 8.8142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0275 0.1497 ( 6105 PWs) bands (ev): -21.6557 -21.6557 -21.4212 -21.4212 -20.2690 -20.2690 -19.3975 -19.3975 -14.3705 -14.3704 -13.6562 -13.6562 -12.1620 -12.1620 -9.9339 -9.9338 -9.1945 -9.1944 -8.3916 -8.3915 -7.7667 -7.7664 -7.1388 -7.1384 -6.4127 -6.4119 -5.8377 -5.8369 -5.3813 -5.3810 -5.2277 -5.2271 -4.7990 -4.7986 -4.2702 -4.2699 -3.8725 -3.8718 -3.4018 -3.4012 -2.7504 -2.7489 -2.6083 -2.6071 -2.2679 -2.2670 -1.3895 -1.3890 -1.0645 -1.0643 -0.7702 -0.7691 -0.3361 -0.3347 0.0069 0.0077 3.8779 3.8781 6.6878 6.6884 7.0130 7.0136 7.3114 7.3125 8.4642 8.4654 8.8921 8.8933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0275-0.2432 ( 6100 PWs) bands (ev): -21.6330 -21.6330 -21.4509 -21.4509 -20.2616 -20.2616 -19.3956 -19.3956 -14.3731 -14.3731 -13.6757 -13.6756 -12.1265 -12.1265 -9.9692 -9.9691 -9.2049 -9.2048 -8.3644 -8.3644 -7.7191 -7.7189 -7.1130 -7.1128 -6.4850 -6.4845 -5.8557 -5.8550 -5.4203 -5.4199 -5.1744 -5.1739 -4.7808 -4.7805 -4.3036 -4.3031 -3.8902 -3.8895 -3.3692 -3.3685 -2.7479 -2.7470 -2.6203 -2.6195 -2.2637 -2.2630 -1.3970 -1.3962 -1.0272 -1.0260 -0.7843 -0.7829 -0.3194 -0.3177 -0.0100 -0.0091 3.8780 3.8781 6.5241 6.5244 7.0350 7.0371 7.5641 7.5650 8.3464 8.3479 9.0756 9.0765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1663-0.0864 ( 6079 PWs) bands (ev): -21.6466 -21.6466 -21.4043 -21.4043 -20.2997 -20.2997 -19.3958 -19.3958 -14.3716 -14.3715 -13.6355 -13.6354 -12.1719 -12.1718 -9.9532 -9.9529 -9.2171 -9.2169 -8.4161 -8.4158 -7.8436 -7.8426 -7.1000 -7.0993 -6.3813 -6.3804 -5.8538 -5.8528 -5.4445 -5.4439 -5.1574 -5.1565 -4.8291 -4.8276 -4.2638 -4.2634 -3.8541 -3.8528 -3.3856 -3.3848 -2.7147 -2.7128 -2.5754 -2.5718 -2.2460 -2.2402 -1.3306 -1.3301 -1.0492 -1.0459 -0.7258 -0.7230 -0.3446 -0.3417 -0.0305 -0.0286 3.8688 3.8691 6.5605 6.5614 7.1487 7.1506 7.4498 7.4512 8.5624 8.5632 8.7918 8.7933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1663 0.1100 ( 6085 PWs) bands (ev): -21.6483 -21.6482 -21.4025 -21.4024 -20.2984 -20.2983 -19.3982 -19.3982 -14.3683 -14.3683 -13.6378 -13.6378 -12.1652 -12.1651 -9.9612 -9.9609 -9.2231 -9.2229 -8.4250 -8.4246 -7.8646 -7.8638 -7.0471 -7.0461 -6.3898 -6.3887 -5.8646 -5.8636 -5.3963 -5.3956 -5.1729 -5.1722 -4.8499 -4.8492 -4.2706 -4.2694 -3.8540 -3.8527 -3.4101 -3.4089 -2.7311 -2.7296 -2.5539 -2.5498 -2.2207 -2.2147 -1.3375 -1.3359 -1.0674 -1.0652 -0.6940 -0.6918 -0.3428 -0.3423 -0.0340 -0.0335 3.8631 3.8633 6.5390 6.5394 6.9625 6.9640 7.7082 7.7090 8.4793 8.4815 9.0036 9.0046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1663-0.2829 ( 6088 PWs) bands (ev): -21.6285 -21.6285 -21.4284 -21.4284 -20.2936 -20.2936 -19.3943 -19.3943 -14.3733 -14.3733 -13.6542 -13.6542 -12.1270 -12.1270 -10.0074 -10.0071 -9.2264 -9.2262 -8.4002 -8.3998 -7.8192 -7.8182 -7.0867 -7.0861 -6.4123 -6.4117 -5.8449 -5.8436 -5.4037 -5.4032 -5.0992 -5.0986 -4.8535 -4.8525 -4.3065 -4.3058 -3.9086 -3.9065 -3.3731 -3.3721 -2.7487 -2.7462 -2.5607 -2.5568 -2.2185 -2.2127 -1.3476 -1.3466 -1.0405 -1.0388 -0.6995 -0.6987 -0.3410 -0.3395 -0.0423 -0.0408 3.8630 3.8633 6.6343 6.6350 7.0177 7.0193 7.5199 7.5208 8.4932 8.4952 8.9059 8.9071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3602-0.1261 ( 6088 PWs) bands (ev): -21.6334 -21.6334 -21.3686 -21.3686 -20.3529 -20.3529 -19.3975 -19.3975 -14.3903 -14.3903 -13.6213 -13.6212 -12.1713 -12.1713 -9.9608 -9.9606 -9.2105 -9.2103 -8.3867 -8.3865 -7.9680 -7.9673 -7.0615 -7.0608 -6.2632 -6.2623 -5.8082 -5.8071 -5.3851 -5.3846 -5.2445 -5.2436 -5.0205 -5.0185 -4.2525 -4.2505 -3.9027 -3.9005 -3.3843 -3.3839 -2.7653 -2.7642 -2.5658 -2.5631 -2.1953 -2.1917 -1.2446 -1.2439 -0.9704 -0.9679 -0.7121 -0.7089 -0.3062 -0.3018 -0.1023 -0.0994 3.9911 3.9914 6.8353 6.8372 7.2527 7.2543 7.7361 7.7372 8.5100 8.5107 8.7365 8.7375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3602 0.0703 ( 6091 PWs) bands (ev): -21.6354 -21.6354 -21.3662 -21.3662 -20.3518 -20.3518 -19.3997 -19.3997 -14.3858 -14.3858 -13.6258 -13.6258 -12.1696 -12.1695 -9.9527 -9.9525 -9.2203 -9.2201 -8.3898 -8.3893 -7.9776 -7.9771 -7.0080 -7.0076 -6.2994 -6.2988 -5.8243 -5.8236 -5.3903 -5.3888 -5.2622 -5.2613 -5.0204 -5.0187 -4.2512 -4.2499 -3.8893 -3.8887 -3.3635 -3.3626 -2.7949 -2.7938 -2.5403 -2.5376 -2.1634 -2.1598 -1.2500 -1.2490 -0.9927 -0.9902 -0.6949 -0.6927 -0.3132 -0.3100 -0.0929 -0.0899 3.9794 3.9796 6.8195 6.8196 6.9741 6.9751 8.2334 8.2347 8.4548 8.4560 8.8645 8.8658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3602-0.3226 ( 6086 PWs) bands (ev): -21.6205 -21.6205 -21.3862 -21.3861 -20.3501 -20.3501 -19.3938 -19.3938 -14.3894 -14.3894 -13.6466 -13.6465 -12.1305 -12.1305 -9.9962 -9.9959 -9.2200 -9.2198 -8.3592 -8.3589 -7.9200 -7.9193 -7.0969 -7.0964 -6.3064 -6.3058 -5.7924 -5.7910 -5.4048 -5.4042 -5.2109 -5.2103 -5.0110 -5.0104 -4.2762 -4.2751 -3.9359 -3.9336 -3.3409 -3.3402 -2.8035 -2.8017 -2.5508 -2.5489 -2.1469 -2.1439 -1.2618 -1.2610 -0.9729 -0.9714 -0.6792 -0.6777 -0.3310 -0.3294 -0.0925 -0.0913 3.9765 3.9768 6.8154 6.8164 7.0589 7.0593 8.0132 8.0146 8.4626 8.4629 8.7083 8.7105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4152 0.0326 ( 6102 PWs) bands (ev): -21.6310 -21.6310 -21.3700 -21.3700 -20.3516 -20.3516 -19.4000 -19.4000 -14.4010 -14.4010 -13.6361 -13.6360 -12.1677 -12.1676 -9.9319 -9.9318 -9.1825 -9.1825 -8.3346 -8.3344 -7.9568 -7.9566 -7.0308 -7.0301 -6.2729 -6.2724 -5.8274 -5.8272 -5.3706 -5.3691 -5.3199 -5.3182 -5.0958 -5.0948 -4.2419 -4.2389 -3.9066 -3.9046 -3.3666 -3.3658 -2.8389 -2.8378 -2.5783 -2.5773 -2.2162 -2.2142 -1.2375 -1.2372 -0.9544 -0.9532 -0.7304 -0.7290 -0.3099 -0.3051 -0.0854 -0.0811 4.0775 4.0776 6.9760 6.9780 7.0962 7.0980 8.2211 8.2226 8.4577 8.4585 8.8215 8.8221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4152 0.2291 ( 6080 PWs) bands (ev): -21.6343 -21.6343 -21.3649 -21.3649 -20.3537 -20.3537 -19.4001 -19.4001 -14.3986 -14.3986 -13.6367 -13.6367 -12.1689 -12.1689 -9.9220 -9.9218 -9.1904 -9.1904 -8.3342 -8.3340 -7.9744 -7.9739 -7.0209 -7.0205 -6.2592 -6.2583 -5.8382 -5.8364 -5.4056 -5.4047 -5.2878 -5.2873 -5.0981 -5.0971 -4.2379 -4.2373 -3.9024 -3.9016 -3.3637 -3.3625 -2.8725 -2.8717 -2.5537 -2.5534 -2.1915 -2.1899 -1.2328 -1.2326 -0.9696 -0.9692 -0.7331 -0.7327 -0.2860 -0.2816 -0.1014 -0.0984 4.0649 4.0650 6.9496 6.9498 7.2295 7.2301 7.9812 7.9825 8.5177 8.5191 8.8131 8.8140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4152-0.1638 ( 6092 PWs) bands (ev): -21.6195 -21.6195 -21.3851 -21.3850 -20.3509 -20.3509 -19.3949 -19.3949 -14.3991 -14.3991 -13.6634 -13.6633 -12.1323 -12.1322 -9.9515 -9.9514 -9.1942 -9.1942 -8.2965 -8.2963 -7.8993 -7.8992 -7.0958 -7.0954 -6.3081 -6.3077 -5.8304 -5.8295 -5.4618 -5.4610 -5.2634 -5.2618 -5.0645 -5.0634 -4.2492 -4.2479 -3.9236 -3.9226 -3.3051 -3.3045 -2.8613 -2.8606 -2.5665 -2.5656 -2.1808 -2.1785 -1.2520 -1.2513 -0.9407 -0.9403 -0.7300 -0.7294 -0.3202 -0.3190 -0.0824 -0.0820 4.0581 4.0582 6.8920 6.8934 7.1212 7.1225 8.0389 8.0398 8.6970 8.6976 8.8558 8.8568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2213-0.0071 ( 6093 PWs) bands (ev): -21.6426 -21.6426 -21.4065 -21.4065 -20.2977 -20.2976 -19.3999 -19.3999 -14.3892 -14.3892 -13.6590 -13.6589 -12.1661 -12.1660 -9.9060 -9.9057 -9.1704 -9.1702 -8.3279 -8.3275 -7.8372 -7.8369 -7.0417 -7.0413 -6.4145 -6.4141 -5.8780 -5.8778 -5.4229 -5.4213 -5.3177 -5.3172 -4.8890 -4.8885 -4.2407 -4.2386 -3.8796 -3.8787 -3.3805 -3.3792 -2.8246 -2.8220 -2.5744 -2.5703 -2.2939 -2.2885 -1.3223 -1.3210 -1.0373 -1.0365 -0.7479 -0.7473 -0.3038 -0.3022 -0.0339 -0.0308 4.0025 4.0026 6.6842 6.6844 7.0354 7.0364 7.8983 7.8987 8.5394 8.5406 8.9981 8.9991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2213 0.1894 ( 6081 PWs) bands (ev): -21.6465 -21.6465 -21.4005 -21.4005 -20.3012 -20.3012 -19.3988 -19.3988 -14.3892 -14.3892 -13.6554 -13.6553 -12.1643 -12.1643 -9.9114 -9.9111 -9.1732 -9.1731 -8.3264 -8.3263 -7.8694 -7.8686 -7.0788 -7.0783 -6.3402 -6.3396 -5.8541 -5.8529 -5.3728 -5.3722 -5.3166 -5.3153 -4.9341 -4.9336 -4.2503 -4.2497 -3.8940 -3.8932 -3.3776 -3.3760 -2.8621 -2.8600 -2.5518 -2.5479 -2.2896 -2.2842 -1.3166 -1.3152 -1.0385 -1.0381 -0.7602 -0.7587 -0.3091 -0.3071 -0.0278 -0.0270 3.9968 3.9969 6.9605 6.9606 7.1758 7.1773 7.3428 7.3448 8.4976 8.4995 8.9977 8.9996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2213-0.2035 ( 6091 PWs) bands (ev): -21.6270 -21.6270 -21.4266 -21.4266 -20.2949 -20.2949 -19.3960 -19.3960 -14.3891 -14.3891 -13.6811 -13.6810 -12.1298 -12.1297 -9.9358 -9.9355 -9.1835 -9.1834 -8.2980 -8.2978 -7.7911 -7.7905 -7.0937 -7.0936 -6.3989 -6.3982 -5.9077 -5.9067 -5.4444 -5.4439 -5.2822 -5.2811 -4.8779 -4.8774 -4.2684 -4.2675 -3.8991 -3.8985 -3.3569 -3.3555 -2.8319 -2.8297 -2.5640 -2.5602 -2.2769 -2.2715 -1.3334 -1.3312 -1.0033 -1.0024 -0.7603 -0.7587 -0.2869 -0.2838 -0.0550 -0.0544 3.9922 3.9923 6.6506 6.6507 7.0280 7.0288 8.0888 8.0895 8.3424 8.3440 8.9847 8.9871 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 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 = 0.4000-0.0550-0.0935 ( 6079 PWs) bands (ev): -21.6275 -21.6275 -21.4388 -21.4388 -20.2594 -20.2594 -19.3983 -19.3983 -14.3799 -14.3799 -13.6863 -13.6863 -12.2003 -12.2002 -9.9594 -9.9594 -9.1536 -9.1536 -8.3363 -8.3362 -7.7777 -7.7776 -7.0986 -7.0983 -6.4526 -6.4521 -5.9321 -5.9317 -5.5496 -5.5493 -5.2833 -5.2831 -4.7771 -4.7770 -4.2528 -4.2527 -3.8647 -3.8644 -3.3567 -3.3563 -2.7660 -2.7643 -2.6391 -2.6376 -2.1515 -2.1511 -1.3912 -1.3911 -1.0584 -1.0579 -0.6707 -0.6705 -0.2521 -0.2515 0.0343 0.0356 4.1517 4.1518 6.6443 6.6448 6.9647 6.9666 8.0161 8.0175 8.4310 8.4315 8.7830 8.7834 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 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 = 0.4000-0.0550 0.1030 ( 6051 PWs) bands (ev): -21.6487 -21.6487 -21.4105 -21.4105 -20.2668 -20.2668 -19.4003 -19.4003 -14.3772 -14.3772 -13.6685 -13.6685 -12.2205 -12.2205 -9.9438 -9.9438 -9.1487 -9.1487 -8.3685 -8.3683 -7.8508 -7.8506 -7.1069 -7.1068 -6.3930 -6.3925 -5.8712 -5.8706 -5.4351 -5.4344 -5.3195 -5.3194 -4.8439 -4.8437 -4.2514 -4.2513 -3.8665 -3.8659 -3.3884 -3.3877 -2.7801 -2.7787 -2.5972 -2.5959 -2.1578 -2.1574 -1.3975 -1.3969 -1.0875 -1.0872 -0.6746 -0.6744 -0.2853 -0.2846 0.0611 0.0623 4.1566 4.1568 6.7864 6.7874 7.2245 7.2253 7.5738 7.5749 8.3579 8.3584 8.7056 8.7066 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 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 = 0.4000-0.0550-0.2899 ( 6079 PWs) bands (ev): -21.6357 -21.6357 -21.4279 -21.4279 -20.2623 -20.2623 -19.3991 -19.3991 -14.3787 -14.3787 -13.6807 -13.6806 -12.1999 -12.1998 -9.9657 -9.9656 -9.1565 -9.1564 -8.3444 -8.3442 -7.8261 -7.8259 -7.1030 -7.1024 -6.4051 -6.4039 -5.8998 -5.8988 -5.4667 -5.4659 -5.2959 -5.2951 -4.8287 -4.8283 -4.2656 -4.2651 -3.8814 -3.8813 -3.3634 -3.3627 -2.7721 -2.7714 -2.6144 -2.6138 -2.1554 -2.1549 -1.3978 -1.3970 -1.0690 -1.0681 -0.6747 -0.6733 -0.2723 -0.2701 0.0460 0.0465 4.1511 4.1512 6.8391 6.8398 6.9641 6.9648 7.8580 7.8594 8.2706 8.2715 8.7477 8.7485 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 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 = 0.4000 0.1388-0.1332 ( 6077 PWs) bands (ev): -21.6238 -21.6238 -21.4161 -21.4161 -20.2916 -20.2916 -19.3958 -19.3958 -14.3756 -14.3756 -13.6587 -13.6586 -12.2036 -12.2035 -10.0064 -10.0062 -9.1902 -9.1901 -8.3925 -8.3922 -7.8696 -7.8688 -7.1064 -7.1061 -6.3598 -6.3587 -5.9186 -5.9171 -5.5360 -5.5355 -5.1534 -5.1528 -4.8693 -4.8682 -4.2709 -4.2705 -3.8769 -3.8758 -3.3409 -3.3403 -2.7192 -2.7176 -2.5683 -2.5647 -2.1407 -2.1361 -1.3147 -1.3138 -1.0403 -1.0381 -0.6242 -0.6218 -0.2897 -0.2868 0.0091 0.0106 4.1293 4.1295 6.6197 6.6200 7.1029 7.1040 7.8349 7.8354 8.6312 8.6321 8.9427 8.9433 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 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 = 0.4000 0.1388 0.0633 ( 6078 PWs) bands (ev): -21.6425 -21.6425 -21.3910 -21.3910 -20.2970 -20.2970 -19.3995 -19.3995 -14.3707 -14.3707 -13.6437 -13.6437 -12.2278 -12.2277 -9.9769 -9.9766 -9.1891 -9.1891 -8.4296 -8.4293 -7.9350 -7.9342 -7.0534 -7.0527 -6.3424 -6.3412 -5.9095 -5.9079 -5.4461 -5.4457 -5.2015 -5.2010 -4.9223 -4.9218 -4.2598 -4.2591 -3.8348 -3.8333 -3.3954 -3.3940 -2.7465 -2.7457 -2.4986 -2.4947 -2.1481 -2.1432 -1.3166 -1.3147 -1.0602 -1.0584 -0.6337 -0.6301 -0.2952 -0.2921 0.0227 0.0238 4.1258 4.1261 6.6099 6.6112 7.3490 7.3507 7.5922 7.5938 8.6216 8.6227 8.8603 8.8612 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 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 = 0.4000 0.1388-0.3296 ( 6079 PWs) bands (ev): -21.6294 -21.6294 -21.4089 -21.4089 -20.2917 -20.2917 -19.3987 -19.3987 -14.3742 -14.3741 -13.6532 -13.6531 -12.1998 -12.1998 -10.0189 -10.0187 -9.1929 -9.1927 -8.4091 -8.4087 -7.9279 -7.9272 -7.0368 -7.0361 -6.3502 -6.3496 -5.9122 -5.9106 -5.4325 -5.4320 -5.1652 -5.1649 -4.9224 -4.9215 -4.2805 -4.2799 -3.8959 -3.8942 -3.3712 -3.3700 -2.7528 -2.7505 -2.5167 -2.5126 -2.1377 -2.1330 -1.3249 -1.3239 -1.0538 -1.0521 -0.6061 -0.6053 -0.2987 -0.2981 0.0131 0.0136 4.1287 4.1288 6.7801 6.7812 7.0121 7.0130 7.7941 7.7958 8.5667 8.5673 8.7785 8.7804 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 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 = 0.4000 0.3327-0.1729 ( 6075 PWs) bands (ev): -21.6159 -21.6159 -21.3770 -21.3770 -20.3458 -20.3458 -19.3943 -19.3943 -14.3797 -14.3797 -13.6280 -13.6280 -12.2043 -12.2042 -10.0544 -10.0542 -9.2210 -9.2209 -8.4217 -8.4215 -7.9895 -7.9889 -7.1253 -7.1250 -6.2623 -6.2615 -5.8214 -5.8197 -5.4735 -5.4730 -5.1189 -5.1180 -5.0198 -5.0185 -4.2757 -4.2750 -3.9316 -3.9302 -3.3580 -3.3577 -2.6903 -2.6894 -2.4810 -2.4785 -2.1139 -2.1110 -1.1996 -1.1990 -0.9522 -0.9502 -0.5976 -0.5936 -0.3165 -0.3121 -0.0378 -0.0359 4.1803 4.1806 6.7444 6.7450 7.2954 7.2960 7.9407 7.9420 8.5742 8.5746 8.9092 8.9105 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 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 = 0.4000 0.3327 0.0236 ( 6091 PWs) bands (ev): -21.6308 -21.6308 -21.3568 -21.3568 -20.3481 -20.3481 -19.4001 -19.4001 -14.3737 -14.3736 -13.6134 -13.6133 -12.2332 -12.2331 -10.0128 -10.0126 -9.2277 -9.2275 -8.4558 -8.4555 -8.0548 -8.0544 -7.0207 -7.0204 -6.2512 -6.2503 -5.8668 -5.8656 -5.4341 -5.4329 -5.1976 -5.1975 -5.0322 -5.0309 -4.2722 -4.2720 -3.8622 -3.8612 -3.3580 -3.3576 -2.7256 -2.7253 -2.4205 -2.4177 -2.1198 -2.1166 -1.1998 -1.1989 -0.9722 -0.9697 -0.6389 -0.6350 -0.2838 -0.2814 -0.0314 -0.0308 4.1675 4.1678 6.6768 6.6778 7.4924 7.4950 7.8221 7.8245 8.6638 8.6639 8.8608 8.8612 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 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 = 0.4000 0.3327-0.3693 ( 6095 PWs) bands (ev): -21.6210 -21.6210 -21.3705 -21.3704 -20.3454 -20.3454 -19.3975 -19.3975 -14.3761 -14.3761 -13.6256 -13.6255 -12.2072 -12.2072 -10.0473 -10.0471 -9.2273 -9.2272 -8.4350 -8.4347 -8.0304 -8.0300 -7.0537 -7.0531 -6.2558 -6.2553 -5.8513 -5.8499 -5.4364 -5.4357 -5.1572 -5.1558 -5.0299 -5.0293 -4.2780 -4.2769 -3.9155 -3.9144 -3.3579 -3.3570 -2.7345 -2.7327 -2.4315 -2.4291 -2.0978 -2.0952 -1.2085 -1.2079 -0.9647 -0.9632 -0.5933 -0.5926 -0.3097 -0.3080 -0.0351 -0.0340 4.1674 4.1676 6.7345 6.7354 7.2315 7.2325 8.1312 8.1331 8.5258 8.5269 8.8028 8.8048 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 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 = 0.4000-0.4427-0.0141 ( 6086 PWs) bands (ev): -21.6143 -21.6143 -21.3780 -21.3779 -20.3451 -20.3451 -19.3958 -19.3958 -14.3865 -14.3864 -13.6375 -13.6374 -12.2013 -12.2013 -10.0370 -10.0369 -9.2023 -9.2022 -8.3925 -8.3923 -7.9876 -7.9875 -7.1085 -7.1080 -6.2533 -6.2529 -5.8356 -5.8350 -5.4667 -5.4654 -5.1607 -5.1592 -5.0752 -5.0737 -4.2710 -4.2690 -3.9316 -3.9306 -3.3457 -3.3451 -2.7356 -2.7348 -2.4847 -2.4833 -2.1366 -2.1347 -1.1972 -1.1968 -0.9410 -0.9397 -0.6037 -0.6029 -0.3092 -0.3062 -0.0342 -0.0316 4.2369 4.2370 6.8061 6.8067 7.2567 7.2575 8.2535 8.2540 8.5443 8.5448 8.9568 8.9572 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 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 = 0.4000-0.4427 0.1823 ( 6078 PWs) bands (ev): -21.6292 -21.6292 -21.3576 -21.3576 -20.3476 -20.3476 -19.4014 -19.4014 -14.3820 -14.3820 -13.6200 -13.6200 -12.2286 -12.2286 -10.0020 -10.0019 -9.2072 -9.2072 -8.4303 -8.4302 -8.0609 -8.0607 -7.0072 -7.0068 -6.2252 -6.2246 -5.8743 -5.8731 -5.3989 -5.3975 -5.2355 -5.2338 -5.0874 -5.0867 -4.2704 -4.2692 -3.8817 -3.8811 -3.3679 -3.3670 -2.7795 -2.7784 -2.4307 -2.4297 -2.1324 -2.1310 -1.1946 -1.1942 -0.9651 -0.9641 -0.6377 -0.6372 -0.2597 -0.2589 -0.0453 -0.0441 4.2264 4.2265 6.7662 6.7665 7.4932 7.4945 8.2276 8.2280 8.4435 8.4444 8.8008 8.8014 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 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 = 0.4000-0.4427-0.2106 ( 6084 PWs) bands (ev): -21.6214 -21.6214 -21.3680 -21.3680 -20.3474 -20.3474 -19.3972 -19.3972 -14.3819 -14.3819 -13.6367 -13.6366 -12.2116 -12.2115 -10.0110 -10.0109 -9.2111 -9.2111 -8.3990 -8.3989 -8.0097 -8.0095 -7.0759 -7.0755 -6.2656 -6.2646 -5.8489 -5.8473 -5.4887 -5.4880 -5.1725 -5.1716 -5.0778 -5.0767 -4.2633 -4.2631 -3.8991 -3.8988 -3.3229 -3.3223 -2.7715 -2.7708 -2.4393 -2.4383 -2.1281 -2.1258 -1.1973 -1.1966 -0.9459 -0.9446 -0.6391 -0.6355 -0.2877 -0.2831 -0.0363 -0.0349 4.2160 4.2160 6.7414 6.7417 7.3665 7.3672 8.2569 8.2576 8.5546 8.5555 8.7695 8.7704 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 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 = 0.4000-0.2489-0.0538 ( 6063 PWs) bands (ev): -21.6211 -21.6210 -21.4177 -21.4176 -20.2905 -20.2904 -19.3983 -19.3983 -14.3865 -14.3865 -13.6735 -13.6734 -12.1991 -12.1990 -9.9790 -9.9787 -9.1607 -9.1606 -8.3358 -8.3354 -7.8697 -7.8693 -7.0713 -7.0709 -6.3708 -6.3703 -5.9341 -5.9335 -5.5272 -5.5262 -5.2741 -5.2736 -4.8893 -4.8886 -4.2539 -4.2526 -3.8904 -3.8900 -3.3321 -3.3311 -2.7966 -2.7945 -2.5565 -2.5527 -2.1806 -2.1761 -1.3113 -1.3102 -1.0293 -1.0283 -0.6362 -0.6351 -0.2673 -0.2667 0.0082 0.0102 4.2158 4.2159 6.8400 6.8404 6.9462 6.9465 8.1431 8.1443 8.6330 8.6333 8.8212 8.8221 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 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 = 0.4000-0.2489 0.1426 ( 6057 PWs) bands (ev): -21.6398 -21.6398 -21.3923 -21.3923 -20.2963 -20.2962 -19.4016 -19.4016 -14.3841 -14.3841 -13.6542 -13.6541 -12.2210 -12.2209 -9.9605 -9.9602 -9.1588 -9.1587 -8.3705 -8.3702 -7.9523 -7.9518 -7.0278 -7.0272 -6.3402 -6.3398 -5.8848 -5.8840 -5.4039 -5.4028 -5.3134 -5.3123 -4.9607 -4.9599 -4.2566 -4.2558 -3.8792 -3.8781 -3.3709 -3.3695 -2.8389 -2.8373 -2.5026 -2.4987 -2.1826 -2.1781 -1.3102 -1.3091 -1.0551 -1.0542 -0.6450 -0.6437 -0.2783 -0.2780 0.0234 0.0250 4.2174 4.2174 6.8460 6.8467 7.3138 7.3158 7.8379 7.8389 8.3228 8.3231 8.8358 8.8366 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 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 = 0.4000-0.2489-0.2503 ( 6068 PWs) bands (ev): -21.6302 -21.6302 -21.4051 -21.4051 -20.2948 -20.2948 -19.3982 -19.3982 -14.3835 -14.3835 -13.6706 -13.6705 -12.2069 -12.2068 -9.9613 -9.9610 -9.1655 -9.1655 -8.3450 -8.3448 -7.8918 -7.8912 -7.0943 -7.0939 -6.3289 -6.3274 -5.9338 -5.9319 -5.4993 -5.4988 -5.2761 -5.2752 -4.9201 -4.9197 -4.2526 -4.2520 -3.8701 -3.8688 -3.3523 -3.3508 -2.8220 -2.8216 -2.5090 -2.5055 -2.1810 -2.1764 -1.3098 -1.3077 -1.0261 -1.0257 -0.6595 -0.6559 -0.2579 -0.2535 0.0021 0.0031 4.2027 4.2028 6.7712 6.7716 7.1461 7.1465 8.1400 8.1409 8.3132 8.3152 8.8357 8.8371 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 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 1.4042 ev ! total energy = -212.92053116 Ry Harris-Foulkes estimate = -212.92053116 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -170.98601837 Ry hartree contribution = 106.63035715 Ry xc contribution = -64.62622230 Ry ewald contribution = -83.93864764 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file H4C3O2.save init_run : 7.50s CPU 4.00s WALL ( 1 calls) electrons : 268.87s CPU 141.98s WALL ( 1 calls) Called by init_run: wfcinit : 6.47s CPU 3.38s WALL ( 1 calls) potinit : 0.40s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 234.80s CPU 123.99s WALL ( 15 calls) sum_band : 32.91s CPU 17.35s WALL ( 15 calls) v_of_rho : 0.22s CPU 0.11s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.20s CPU 0.10s WALL ( 16 calls) newd : 0.58s CPU 0.31s WALL ( 16 calls) mix_rho : 0.17s CPU 0.09s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.72s CPU 0.36s WALL ( 1178 calls) cegterg : 230.64s CPU 121.85s WALL ( 570 calls) Called by sum_band: sum_band:bec : 1.75s CPU 0.88s WALL ( 570 calls) addusdens : 0.44s CPU 0.27s WALL ( 15 calls) Called by *egterg: h_psi : 139.57s CPU 74.15s WALL ( 2317 calls) s_psi : 7.63s CPU 3.82s WALL ( 2317 calls) g_psi : 0.28s CPU 0.15s WALL ( 1709 calls) cdiaghg : 59.41s CPU 31.50s WALL ( 2279 calls) cegterg:over : 11.29s CPU 5.79s WALL ( 1709 calls) cegterg:upda : 8.04s CPU 4.18s WALL ( 1709 calls) cegterg:last : 2.49s CPU 1.36s WALL ( 570 calls) cdiaghg:chol : 3.29s CPU 1.79s WALL ( 2279 calls) cdiaghg:inve : 2.16s CPU 1.14s WALL ( 2279 calls) cdiaghg:para : 3.67s CPU 1.98s WALL ( 4558 calls) Called by h_psi: h_psi:vloc : 120.06s CPU 64.03s WALL ( 2317 calls) h_psi:vnl : 19.02s CPU 9.87s WALL ( 2317 calls) add_vuspsi : 9.19s CPU 4.75s WALL ( 2317 calls) General routines calbec : 13.14s CPU 6.82s WALL ( 2887 calls) fft : 0.45s CPU 0.26s WALL ( 480 calls) ffts : 0.07s CPU 0.04s WALL ( 124 calls) fftw : 136.56s CPU 72.81s WALL ( 520696 calls) interpolate : 0.19s CPU 0.10s WALL ( 124 calls) Parallel routines fft_scatter : 67.81s CPU 36.20s WALL ( 521300 calls) PWSCF : 4m40.26s CPU 2m31.98s WALL This run was terminated on: 2:36:42 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=