Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:50:57 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 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized 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 237 65 18 18475 2657 385 Max 238 66 19 18480 2688 388 Sum 8545 2345 653 665197 96153 13925 bravais-lattice index = 14 lattice parameter (alat) = 11.8036 a.u. unit-cell volume = 2438.3276 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 639.0000 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)= 11.803606 celldm(2)= 1.205405 celldm(3)= 1.230028 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.205405 0.000000 ) a(3) = ( 0.000000 0.000000 1.230028 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.829597 -0.000000 ) b(3) = ( 0.000000 0.000000 0.812990 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Cd 12.00 112.41100 Cd( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6027024 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6150139 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.6027024 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6150139 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6027024 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6150139 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.6027024 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6150139 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2709966), wk = 0.0555556 k( 3) = ( 0.0000000 0.2765323 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2765323 0.2709966), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2709966), wk = 0.1111111 k( 7) = ( 0.2500000 0.2765323 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2765323 0.2709966), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2709966), wk = 0.0555556 k( 11) = ( -0.5000000 0.2765323 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2765323 0.2709966), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 665197 G-vectors FFT dimensions: ( 96, 120, 120) Smooth grid: 96153 G-vectors FFT dimensions: ( 50, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.46 Mb ( 682, 140) NL pseudopotentials 1.81 Mb ( 341, 348) Each V/rho on FFT grid 0.70 Mb ( 46080) Each G-vector array 0.14 Mb ( 18477) G-vector shells 0.07 Mb ( 9159) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.83 Mb ( 682, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.49 Mb ( 348, 2, 140) Arrays for rho mixing 5.62 Mb ( 46080, 8) Initial potential from superposition of free atoms starting charge 115.99186, renormalised to 116.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 19.8 secs total energy = -543.61271588 Ry Harris-Foulkes estimate = -546.28420369 Ry estimated scf accuracy < 3.86152010 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 3.0 total cpu time spent up to now is 31.9 secs total energy = -543.68771795 Ry Harris-Foulkes estimate = -546.03600666 Ry estimated scf accuracy < 5.07927081 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 2.9 total cpu time spent up to now is 42.4 secs total energy = -544.78414025 Ry Harris-Foulkes estimate = -545.19931270 Ry estimated scf accuracy < 1.07641796 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-04, avg # of iterations = 3.0 total cpu time spent up to now is 52.3 secs total energy = -544.96848140 Ry Harris-Foulkes estimate = -544.98376480 Ry estimated scf accuracy < 0.03146330 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 3.0 total cpu time spent up to now is 64.1 secs total energy = -544.97892482 Ry Harris-Foulkes estimate = -544.97975039 Ry estimated scf accuracy < 0.00195803 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 2.8 total cpu time spent up to now is 74.8 secs total energy = -544.97929454 Ry Harris-Foulkes estimate = -544.97939999 Ry estimated scf accuracy < 0.00019670 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 3.0 total cpu time spent up to now is 85.7 secs total energy = -544.97934589 Ry Harris-Foulkes estimate = -544.97935351 Ry estimated scf accuracy < 0.00001423 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 96.7 secs total energy = -544.97935030 Ry Harris-Foulkes estimate = -544.97935043 Ry estimated scf accuracy < 0.00000076 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 3.0 total cpu time spent up to now is 107.5 secs total energy = -544.97935047 Ry Harris-Foulkes estimate = -544.97935046 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-11, avg # of iterations = 3.0 total cpu time spent up to now is 119.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12021 PWs) bands (ev): -18.9663 -18.9663 -18.9261 -18.9261 -18.9145 -18.9145 -18.9049 -18.9049 -16.1092 -16.1092 -15.9959 -15.9959 -15.9824 -15.9824 -15.9654 -15.9654 -15.4755 -15.4755 -15.4465 -15.4465 -15.3445 -15.3445 -15.3412 -15.3412 -9.9008 -9.9008 -9.8540 -9.8540 -9.8430 -9.8430 -9.7887 -9.7887 -6.4084 -6.4084 -6.3756 -6.3756 -6.3610 -6.3610 -6.3432 -6.3432 -5.8036 -5.8036 -5.6636 -5.6636 -5.5042 -5.5042 -5.4751 -5.4751 -5.4483 -5.4483 -5.3788 -5.3788 -5.2674 -5.2674 -5.1806 -5.1806 -5.1401 -5.1401 -5.0940 -5.0940 -4.5867 -4.5867 -4.5023 -4.5023 -4.4601 -4.4601 -4.4087 -4.4087 -3.6513 -3.6513 -3.6440 -3.6440 -3.4996 -3.4996 -3.3562 -3.3562 -3.2221 -3.2221 -3.1458 -3.1458 -2.3275 -2.3275 -2.0567 -2.0567 -1.9984 -1.9984 -1.9274 -1.9274 -1.8840 -1.8840 -1.7258 -1.7258 -1.5963 -1.5963 -1.5443 -1.5443 -0.8388 -0.8388 -0.6005 -0.6005 -0.5295 -0.5295 -0.5028 -0.5028 -0.4808 -0.4808 -0.4694 -0.4694 0.4557 0.4557 0.5292 0.5292 0.5422 0.5422 0.5620 0.5620 4.4488 4.4488 4.5318 4.5318 5.4299 5.4299 5.6401 5.6401 5.9526 5.9526 6.2050 6.2050 6.2972 6.2972 6.3175 6.3175 6.3585 6.3585 6.6261 6.6261 6.6470 6.6471 6.8767 6.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2710 ( 12022 PWs) bands (ev): -18.9555 -18.9555 -18.9354 -18.9354 -18.9121 -18.9121 -18.9072 -18.9072 -16.1066 -16.1066 -16.0534 -16.0534 -15.9761 -15.9761 -15.9675 -15.9675 -15.4331 -15.4331 -15.4221 -15.4221 -15.3472 -15.3472 -15.3456 -15.3456 -9.9072 -9.9072 -9.8519 -9.8519 -9.8325 -9.8325 -9.8270 -9.8270 -6.4505 -6.4505 -6.4407 -6.4407 -6.3541 -6.3541 -6.3370 -6.3370 -5.6751 -5.6751 -5.6157 -5.6157 -5.4912 -5.4912 -5.4829 -5.4829 -5.4418 -5.4418 -5.3796 -5.3796 -5.2267 -5.2267 -5.1845 -5.1845 -5.1507 -5.1507 -5.1045 -5.1045 -4.6192 -4.6192 -4.5987 -4.5987 -4.4186 -4.4186 -4.3984 -4.3984 -3.5734 -3.5734 -3.5585 -3.5585 -3.4833 -3.4833 -3.4421 -3.4421 -3.3687 -3.3687 -3.2358 -3.2358 -2.1492 -2.1492 -1.9420 -1.9420 -1.9106 -1.9106 -1.8955 -1.8955 -1.7999 -1.7999 -1.6788 -1.6788 -1.6152 -1.6152 -1.6124 -1.6124 -1.0309 -1.0309 -1.0056 -1.0056 -0.7593 -0.7593 -0.5834 -0.5834 -0.3523 -0.3523 -0.2674 -0.2674 0.5621 0.5621 0.5746 0.5746 0.6436 0.6436 0.6901 0.6901 4.6423 4.6423 4.6687 4.6687 5.2547 5.2547 5.3964 5.3964 5.5906 5.5906 5.9520 5.9520 6.1080 6.1080 6.1965 6.1965 6.3659 6.3659 6.5826 6.5826 6.5966 6.5966 6.6728 6.6728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2765-0.0000 ( 12044 PWs) bands (ev): -18.9567 -18.9567 -18.9371 -18.9371 -18.9112 -18.9112 -18.9068 -18.9068 -16.0880 -16.0880 -16.0382 -16.0382 -15.9644 -15.9644 -15.9627 -15.9627 -15.4682 -15.4682 -15.4538 -15.4538 -15.3438 -15.3438 -15.3422 -15.3422 -9.8891 -9.8891 -9.8657 -9.8657 -9.8293 -9.8293 -9.8022 -9.8022 -6.3867 -6.3867 -6.3651 -6.3651 -6.3579 -6.3579 -6.3524 -6.3524 -5.7197 -5.7197 -5.6236 -5.6236 -5.5408 -5.5408 -5.5029 -5.5029 -5.4785 -5.4785 -5.4400 -5.4400 -5.3045 -5.3045 -5.2880 -5.2880 -5.0817 -5.0817 -5.0594 -5.0594 -4.6180 -4.6180 -4.5941 -4.5941 -4.3838 -4.3838 -4.3728 -4.3728 -3.6796 -3.6796 -3.6626 -3.6626 -3.3476 -3.3476 -3.2780 -3.2780 -3.2054 -3.2054 -3.1676 -3.1676 -2.2625 -2.2625 -2.0945 -2.0945 -1.9525 -1.9525 -1.8857 -1.8857 -1.7983 -1.7983 -1.7237 -1.7237 -1.7217 -1.7217 -1.6303 -1.6303 -1.0060 -1.0060 -0.8748 -0.8748 -0.5180 -0.5180 -0.4935 -0.4935 -0.3859 -0.3859 -0.2722 -0.2722 0.4586 0.4586 0.4865 0.4865 0.5476 0.5476 0.5542 0.5542 4.5851 4.5851 4.6251 4.6251 5.4354 5.4354 5.5350 5.5350 5.6157 5.6157 5.7793 5.7793 6.3670 6.3670 6.3718 6.3718 6.5060 6.5060 6.6587 6.6587 6.7749 6.7749 6.8162 6.8162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2765 0.2710 ( 12030 PWs) bands (ev): -18.9488 -18.9488 -18.9380 -18.9380 -18.9132 -18.9132 -18.9100 -18.9100 -16.0943 -16.0943 -16.0680 -16.0680 -15.9727 -15.9727 -15.9687 -15.9687 -15.4304 -15.4304 -15.4249 -15.4249 -15.3471 -15.3471 -15.3463 -15.3463 -9.8989 -9.8989 -9.8748 -9.8748 -9.8225 -9.8225 -9.8215 -9.8215 -6.4484 -6.4484 -6.4415 -6.4415 -6.3360 -6.3360 -6.3261 -6.3261 -5.6274 -5.6274 -5.5900 -5.5900 -5.5112 -5.5112 -5.4948 -5.4948 -5.4483 -5.4483 -5.3643 -5.3643 -5.2987 -5.2987 -5.2575 -5.2575 -5.1512 -5.1512 -5.1252 -5.1252 -4.6570 -4.6570 -4.6456 -4.6456 -4.3735 -4.3735 -4.3558 -4.3558 -3.5868 -3.5868 -3.5739 -3.5739 -3.4024 -3.4024 -3.3704 -3.3704 -3.2767 -3.2767 -3.2018 -3.2018 -2.1132 -2.1132 -2.0143 -2.0143 -1.8836 -1.8836 -1.8696 -1.8696 -1.8157 -1.8157 -1.7586 -1.7586 -1.6234 -1.6234 -1.6058 -1.6058 -1.0427 -1.0427 -1.0002 -1.0002 -0.9084 -0.9084 -0.8793 -0.8793 -0.1575 -0.1575 -0.0901 -0.0901 0.5420 0.5420 0.5466 0.5466 0.6596 0.6596 0.6787 0.6787 4.6334 4.6334 4.6430 4.6430 5.1384 5.1384 5.2431 5.2431 5.8458 5.8458 5.9825 5.9825 6.1568 6.1568 6.1767 6.1767 6.4021 6.4021 6.4444 6.4444 6.4922 6.4922 6.5397 6.5397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 12031 PWs) bands (ev): -18.9574 -18.9574 -18.9249 -18.9249 -18.9160 -18.9160 -18.9133 -18.9133 -16.0914 -16.0914 -16.0085 -16.0085 -15.9814 -15.9814 -15.9722 -15.9722 -15.4678 -15.4678 -15.4463 -15.4463 -15.3489 -15.3489 -15.3455 -15.3455 -9.8922 -9.8922 -9.8515 -9.8515 -9.8445 -9.8445 -9.7985 -9.7985 -6.3935 -6.3935 -6.3684 -6.3684 -6.3581 -6.3581 -6.3467 -6.3467 -5.7579 -5.7579 -5.6468 -5.6468 -5.5195 -5.5195 -5.4887 -5.4887 -5.4695 -5.4695 -5.4243 -5.4243 -5.3379 -5.3379 -5.2321 -5.2321 -5.0979 -5.0979 -5.0571 -5.0571 -4.5987 -4.5987 -4.5207 -4.5207 -4.4386 -4.4386 -4.4137 -4.4137 -3.6740 -3.6740 -3.6688 -3.6688 -3.3886 -3.3886 -3.2974 -3.2974 -3.2058 -3.2058 -3.1510 -3.1510 -2.2439 -2.2439 -2.1614 -2.1614 -2.1259 -2.1259 -1.8306 -1.8306 -1.8177 -1.8177 -1.7637 -1.7637 -1.5747 -1.5747 -1.5396 -1.5396 -0.9114 -0.9114 -0.8353 -0.8353 -0.5182 -0.5182 -0.4922 -0.4922 -0.3982 -0.3982 -0.3190 -0.3190 0.3854 0.3854 0.4537 0.4537 0.6197 0.6197 0.6288 0.6288 4.5905 4.5905 4.6437 4.6437 5.3582 5.3582 5.5064 5.5064 5.8360 5.8360 5.9377 5.9377 6.2031 6.2031 6.3973 6.3973 6.4889 6.4889 6.5169 6.5169 6.9129 6.9129 6.9536 6.9536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2710 ( 11991 PWs) bands (ev): -18.9486 -18.9486 -18.9323 -18.9323 -18.9152 -18.9152 -18.9138 -18.9138 -16.0934 -16.0934 -16.0533 -16.0533 -15.9805 -15.9805 -15.9769 -15.9769 -15.4280 -15.4280 -15.4195 -15.4195 -15.3516 -15.3516 -15.3497 -15.3497 -9.8995 -9.8995 -9.8613 -9.8613 -9.8311 -9.8311 -9.8263 -9.8263 -6.4495 -6.4495 -6.4422 -6.4422 -6.3450 -6.3450 -6.3249 -6.3249 -5.6431 -5.6431 -5.6057 -5.6057 -5.5022 -5.5022 -5.4932 -5.4932 -5.4369 -5.4369 -5.3648 -5.3648 -5.3073 -5.3073 -5.2228 -5.2228 -5.1654 -5.1654 -5.1201 -5.1201 -4.6071 -4.6071 -4.5611 -4.5611 -4.4393 -4.4393 -4.4317 -4.4317 -3.5783 -3.5783 -3.5714 -3.5714 -3.4199 -3.4199 -3.3645 -3.3645 -3.3380 -3.3380 -3.2187 -3.2187 -2.0832 -2.0832 -2.0613 -2.0613 -2.0097 -2.0097 -1.8278 -1.8278 -1.7041 -1.7041 -1.6652 -1.6652 -1.6308 -1.6308 -1.6164 -1.6164 -1.0412 -1.0412 -1.0085 -1.0085 -0.8536 -0.8536 -0.8146 -0.8146 -0.1699 -0.1699 -0.1611 -0.1611 0.5374 0.5374 0.5834 0.5834 0.6564 0.6564 0.6653 0.6653 4.7404 4.7404 4.7722 4.7722 5.2558 5.2558 5.2790 5.2790 5.7507 5.7507 5.8498 5.8498 6.1173 6.1173 6.1518 6.1518 6.3188 6.3188 6.4065 6.4065 6.5866 6.5866 6.6504 6.6504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2765-0.0000 ( 12014 PWs) bands (ev): -18.9494 -18.9494 -18.9331 -18.9331 -18.9157 -18.9157 -18.9132 -18.9132 -16.0732 -16.0732 -16.0329 -16.0329 -15.9775 -15.9775 -15.9701 -15.9701 -15.4625 -15.4625 -15.4517 -15.4517 -15.3482 -15.3482 -15.3465 -15.3465 -9.8807 -9.8807 -9.8579 -9.8579 -9.8365 -9.8365 -9.8111 -9.8111 -6.3959 -6.3959 -6.3714 -6.3714 -6.3529 -6.3529 -6.3514 -6.3514 -5.7458 -5.7458 -5.6561 -5.6561 -5.5444 -5.5444 -5.4833 -5.4833 -5.4669 -5.4669 -5.4138 -5.4138 -5.3057 -5.3057 -5.1983 -5.1983 -5.1216 -5.1216 -5.0633 -5.0633 -4.6470 -4.6470 -4.6228 -4.6228 -4.3654 -4.3654 -4.3565 -4.3565 -3.6811 -3.6811 -3.6599 -3.6599 -3.3930 -3.3930 -3.2735 -3.2735 -3.1956 -3.1956 -3.1686 -3.1686 -2.2064 -2.2064 -2.1507 -2.1507 -2.0113 -2.0113 -1.8618 -1.8618 -1.8337 -1.8337 -1.7108 -1.7108 -1.6854 -1.6854 -1.6104 -1.6104 -0.9842 -0.9842 -0.7262 -0.7262 -0.5196 -0.5196 -0.5090 -0.5090 -0.4976 -0.4976 -0.2880 -0.2880 0.3792 0.3792 0.4122 0.4122 0.6285 0.6285 0.6435 0.6435 4.6377 4.6377 4.7202 4.7202 5.3529 5.3529 5.5843 5.5843 5.7432 5.7432 5.7580 5.7580 6.2903 6.2903 6.3872 6.3872 6.5333 6.5333 6.6038 6.6038 6.8027 6.8027 6.8507 6.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2765 0.2710 ( 12027 PWs) bands (ev): -18.9432 -18.9432 -18.9342 -18.9342 -18.9174 -18.9174 -18.9149 -18.9149 -16.0838 -16.0838 -16.0638 -16.0638 -15.9791 -15.9791 -15.9773 -15.9773 -15.4264 -15.4264 -15.4221 -15.4221 -15.3512 -15.3512 -15.3502 -15.3502 -9.8910 -9.8910 -9.8709 -9.8709 -9.8315 -9.8315 -9.8240 -9.8240 -6.4485 -6.4485 -6.4434 -6.4434 -6.3468 -6.3468 -6.3254 -6.3254 -5.6605 -5.6605 -5.5988 -5.5988 -5.5153 -5.5153 -5.4874 -5.4874 -5.4362 -5.4362 -5.3833 -5.3833 -5.2950 -5.2950 -5.1915 -5.1915 -5.1391 -5.1391 -5.1185 -5.1185 -4.6576 -4.6576 -4.6396 -4.6396 -4.4036 -4.4036 -4.3651 -4.3651 -3.5784 -3.5784 -3.5680 -3.5680 -3.4223 -3.4223 -3.3709 -3.3709 -3.2823 -3.2823 -3.2049 -3.2049 -2.0880 -2.0880 -2.0727 -2.0727 -1.9655 -1.9655 -1.8728 -1.8728 -1.7397 -1.7397 -1.7152 -1.7152 -1.6258 -1.6258 -1.6161 -1.6161 -1.0382 -1.0382 -1.0239 -1.0239 -0.9389 -0.9389 -0.6806 -0.6806 -0.2839 -0.2839 -0.0828 -0.0828 0.5311 0.5311 0.5527 0.5527 0.6671 0.6671 0.6773 0.6773 4.6732 4.6732 4.6979 4.6979 5.2184 5.2184 5.4301 5.4301 5.6695 5.6695 5.9352 5.9352 6.1040 6.1040 6.1520 6.1520 6.2879 6.2879 6.5214 6.5214 6.6003 6.6003 6.6379 6.6379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 11988 PWs) bands (ev): -18.9362 -18.9362 -18.9362 -18.9362 -18.9194 -18.9194 -18.9194 -18.9194 -16.0485 -16.0485 -16.0485 -16.0485 -15.9784 -15.9784 -15.9784 -15.9784 -15.4528 -15.4528 -15.4528 -15.4528 -15.3518 -15.3518 -15.3518 -15.3518 -9.8717 -9.8717 -9.8717 -9.8717 -9.8218 -9.8218 -9.8218 -9.8218 -6.3691 -6.3691 -6.3691 -6.3691 -6.3531 -6.3531 -6.3531 -6.3531 -5.6407 -5.6407 -5.6407 -5.6407 -5.5843 -5.5843 -5.5843 -5.5843 -5.4597 -5.4597 -5.4597 -5.4597 -5.3090 -5.3090 -5.3090 -5.3090 -5.0568 -5.0568 -5.0568 -5.0568 -4.5856 -4.5856 -4.5856 -4.5856 -4.4102 -4.4102 -4.4102 -4.4102 -3.6839 -3.6839 -3.6839 -3.6839 -3.2674 -3.2674 -3.2674 -3.2674 -3.1728 -3.1728 -3.1728 -3.1728 -2.2134 -2.2134 -2.2134 -2.2134 -2.0283 -2.0283 -2.0283 -2.0283 -1.7431 -1.7431 -1.7431 -1.7431 -1.5437 -1.5437 -1.5437 -1.5437 -0.9729 -0.9729 -0.9729 -0.9729 -0.5087 -0.5087 -0.5087 -0.5087 -0.2816 -0.2816 -0.2816 -0.2816 0.3772 0.3772 0.3772 0.3772 0.6663 0.6663 0.6663 0.6663 4.7516 4.7516 4.7516 4.7516 5.4157 5.4157 5.4157 5.4157 5.6626 5.6626 5.6626 5.6626 6.2742 6.2742 6.2742 6.2742 6.5209 6.5209 6.5209 6.5209 6.9463 6.9463 6.9463 6.9463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2710 ( 11960 PWs) bands (ev): -18.9328 -18.9328 -18.9328 -18.9328 -18.9219 -18.9219 -18.9218 -18.9218 -16.0662 -16.0662 -16.0661 -16.0661 -15.9861 -15.9861 -15.9861 -15.9861 -15.4197 -15.4197 -15.4194 -15.4194 -15.3554 -15.3554 -15.3553 -15.3553 -9.8818 -9.8818 -9.8802 -9.8802 -9.8281 -9.8281 -9.8277 -9.8277 -6.4475 -6.4475 -6.4449 -6.4449 -6.3357 -6.3357 -6.3120 -6.3120 -5.5943 -5.5943 -5.5706 -5.5706 -5.5322 -5.5322 -5.5146 -5.5146 -5.4207 -5.4207 -5.4170 -5.4170 -5.3108 -5.3108 -5.3078 -5.3078 -5.1659 -5.1659 -5.1251 -5.1251 -4.5769 -4.5769 -4.5545 -4.5545 -4.4596 -4.4596 -4.4588 -4.4588 -3.5798 -3.5798 -3.5753 -3.5753 -3.3670 -3.3670 -3.3621 -3.3621 -3.2217 -3.2217 -3.2127 -3.2127 -2.1019 -2.1019 -2.0961 -2.0961 -1.9297 -1.9297 -1.9264 -1.9264 -1.6615 -1.6615 -1.6525 -1.6525 -1.6154 -1.6154 -1.6120 -1.6120 -1.0394 -1.0394 -1.0228 -1.0228 -0.9503 -0.9503 -0.9474 -0.9474 -0.0702 -0.0702 -0.0687 -0.0687 0.5460 0.5460 0.5487 0.5487 0.6578 0.6578 0.6591 0.6591 4.8505 4.8505 4.8683 4.8683 5.2345 5.2345 5.2397 5.2397 5.8574 5.8574 5.8611 5.8611 6.1263 6.1263 6.1279 6.1279 6.1482 6.1482 6.1564 6.1564 6.6843 6.6843 6.6844 6.6844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2765 0.0000 ( 12032 PWs) bands (ev): -18.9320 -18.9320 -18.9320 -18.9320 -18.9236 -18.9236 -18.9236 -18.9236 -16.0414 -16.0414 -16.0414 -16.0414 -15.9858 -15.9858 -15.9858 -15.9858 -15.4529 -15.4529 -15.4529 -15.4529 -15.3520 -15.3520 -15.3520 -15.3520 -9.8612 -9.8612 -9.8612 -9.8612 -9.8319 -9.8319 -9.8319 -9.8319 -6.3908 -6.3908 -6.3908 -6.3908 -6.3502 -6.3502 -6.3502 -6.3502 -5.7361 -5.7361 -5.7361 -5.7361 -5.4869 -5.4869 -5.4869 -5.4869 -5.4257 -5.4257 -5.4257 -5.4257 -5.2370 -5.2370 -5.2370 -5.2370 -5.0980 -5.0980 -5.0980 -5.0980 -4.6546 -4.6546 -4.6546 -4.6546 -4.3480 -4.3480 -4.3480 -4.3480 -3.6737 -3.6737 -3.6737 -3.6737 -3.3522 -3.3522 -3.3522 -3.3522 -3.1779 -3.1779 -3.1779 -3.1779 -2.1391 -2.1391 -2.1391 -2.1391 -2.0430 -2.0430 -2.0430 -2.0430 -1.7288 -1.7288 -1.7288 -1.7288 -1.6244 -1.6244 -1.6244 -1.6244 -0.7983 -0.7983 -0.7983 -0.7983 -0.5105 -0.5105 -0.5105 -0.5105 -0.4412 -0.4412 -0.4412 -0.4412 0.3550 0.3550 0.3550 0.3550 0.6862 0.6862 0.6862 0.6862 4.7407 4.7407 4.7407 4.7407 5.5731 5.5731 5.5731 5.5731 5.6828 5.6828 5.6828 5.6828 6.2854 6.2854 6.2854 6.2855 6.5903 6.5903 6.5903 6.5903 6.8414 6.8414 6.8414 6.8414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2765 0.2710 ( 12002 PWs) bands (ev): -18.9301 -18.9301 -18.9301 -18.9301 -18.9246 -18.9246 -18.9245 -18.9245 -16.0652 -16.0652 -16.0652 -16.0652 -15.9869 -15.9869 -15.9868 -15.9868 -15.4205 -15.4205 -15.4203 -15.4203 -15.3552 -15.3552 -15.3552 -15.3552 -9.8750 -9.8750 -9.8740 -9.8740 -9.8341 -9.8341 -9.8340 -9.8340 -6.4475 -6.4475 -6.4462 -6.4462 -6.3468 -6.3468 -6.3360 -6.3360 -5.6565 -5.6565 -5.6554 -5.6554 -5.5065 -5.5065 -5.4828 -5.4828 -5.4100 -5.4100 -5.4061 -5.4061 -5.2210 -5.2210 -5.1944 -5.1944 -5.1288 -5.1288 -5.1277 -5.1277 -4.6500 -4.6500 -4.6411 -4.6411 -4.4006 -4.4006 -4.3977 -4.3977 -3.5708 -3.5708 -3.5678 -3.5678 -3.4010 -3.4010 -3.3962 -3.3962 -3.2586 -3.2586 -3.2558 -3.2558 -2.0754 -2.0754 -2.0717 -2.0717 -1.9730 -1.9730 -1.9722 -1.9722 -1.6782 -1.6782 -1.6745 -1.6745 -1.6298 -1.6298 -1.6285 -1.6285 -1.0466 -1.0466 -1.0446 -1.0446 -0.7453 -0.7453 -0.7393 -0.7393 -0.2227 -0.2227 -0.2218 -0.2218 0.5436 0.5436 0.5453 0.5453 0.6716 0.6716 0.6719 0.6719 4.7397 4.7397 4.7463 4.7463 5.4080 5.4080 5.4138 5.4138 5.7634 5.7634 5.7639 5.7639 6.0495 6.0495 6.0510 6.0510 6.4398 6.4398 6.4436 6.4436 6.6526 6.6526 6.6540 6.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.7340 ev ! total energy = -544.97935047 Ry Harris-Foulkes estimate = -544.97935047 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -353.19710925 Ry hartree contribution = 227.08053686 Ry xc contribution = -151.21663892 Ry ewald contribution = -267.64613916 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CdxC2N3x2.save init_run : 10.92s CPU 6.76s WALL ( 1 calls) electrons : 170.37s CPU 110.51s WALL ( 1 calls) Called by init_run: wfcinit : 7.38s CPU 4.04s WALL ( 1 calls) potinit : 0.56s CPU 0.50s WALL ( 1 calls) Called by electrons: c_bands : 118.11s CPU 80.86s WALL ( 10 calls) sum_band : 41.98s CPU 22.98s WALL ( 10 calls) v_of_rho : 1.00s CPU 0.52s WALL ( 11 calls) v_h : 0.10s CPU 0.05s WALL ( 11 calls) v_xc : 0.90s CPU 0.47s WALL ( 11 calls) newd : 8.98s CPU 6.08s WALL ( 11 calls) mix_rho : 0.51s CPU 0.27s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.31s WALL ( 252 calls) cegterg : 113.01s CPU 78.19s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.02s CPU 1.01s WALL ( 120 calls) addusdens : 7.14s CPU 4.74s WALL ( 10 calls) Called by *egterg: h_psi : 75.78s CPU 46.62s WALL ( 477 calls) s_psi : 8.27s CPU 5.60s WALL ( 477 calls) g_psi : 0.14s CPU 0.13s WALL ( 345 calls) cdiaghg : 16.24s CPU 15.19s WALL ( 465 calls) cegterg:over : 4.30s CPU 4.34s WALL ( 345 calls) cegterg:upda : 5.74s CPU 4.12s WALL ( 345 calls) cegterg:last : 1.36s CPU 1.34s WALL ( 120 calls) cdiaghg:chol : 0.91s CPU 0.94s WALL ( 465 calls) cdiaghg:inve : 0.74s CPU 0.68s WALL ( 465 calls) cdiaghg:para : 1.34s CPU 1.29s WALL ( 930 calls) Called by h_psi: h_psi:vloc : 56.01s CPU 33.74s WALL ( 477 calls) h_psi:vnl : 19.24s CPU 12.58s WALL ( 477 calls) add_vuspsi : 9.34s CPU 6.05s WALL ( 477 calls) General routines calbec : 14.95s CPU 9.10s WALL ( 597 calls) fft : 1.99s CPU 1.04s WALL ( 325 calls) ffts : 0.08s CPU 0.05s WALL ( 84 calls) fftw : 57.09s CPU 33.19s WALL ( 225640 calls) interpolate : 0.45s CPU 0.24s WALL ( 84 calls) Parallel routines fft_scatter : 30.15s CPU 18.60s WALL ( 226049 calls) PWSCF : 3m 6.44s CPU 2m 4.48s WALL This run was terminated on: 18:53: 1 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=