Program PWSCF v.5.4.0 starts on 11Feb2017 at 4: 5:33 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 40 23 6 2305 965 154 Max 41 24 7 2315 990 165 Sum 1469 833 243 83213 35195 5761 bravais-lattice index = 14 lattice parameter (alat) = 7.5730 a.u. unit-cell volume = 833.6785 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 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)= 7.572965 celldm(2)= 1.000000 celldm(3)= 1.940865 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.147774 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.147774 0.989021 0.000000 ) a(3) = ( 0.000000 0.000000 1.940865 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.149415 -0.000000 ) b(2) = ( 0.000000 1.011101 -0.000000 ) b(3) = ( 0.000000 0.000000 0.515234 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9704324 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1717448), wk = 0.0185185 k( 3) = ( 0.0000000 0.1685168 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1685168 0.1717448), wk = 0.0370370 k( 5) = ( 0.0000000 0.3370336 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3370336 0.1717448), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5055504 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5055504 0.1717448), wk = 0.0185185 k( 9) = ( 0.1666667 0.0249024 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0249024 0.1717448), wk = 0.0370370 k( 11) = ( 0.1666667 0.1934192 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1934192 0.1717448), wk = 0.0370370 k( 13) = ( 0.1666667 0.3619360 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3619360 0.1717448), wk = 0.0370370 k( 15) = ( 0.1666667 -0.4806479 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.4806479 0.1717448), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3121312 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3121312 0.1717448), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1436144 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1436144 0.1717448), wk = 0.0370370 k( 21) = ( 0.3333333 0.0498049 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0498049 0.1717448), wk = 0.0370370 k( 23) = ( 0.3333333 0.2183216 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.2183216 0.1717448), wk = 0.0370370 k( 25) = ( 0.3333333 0.3868384 -0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3868384 0.1717448), wk = 0.0370370 k( 27) = ( 0.3333333 -0.4557455 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.4557455 0.1717448), wk = 0.0370370 k( 29) = ( 0.3333333 -0.2872287 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.2872287 0.1717448), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1187119 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1187119 0.1717448), wk = 0.0370370 k( 33) = ( -0.5000000 -0.0747073 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 -0.0747073 0.1717448), wk = 0.0185185 k( 35) = ( -0.5000000 0.0938095 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.0938095 0.1717448), wk = 0.0370370 k( 37) = ( -0.5000000 0.2623263 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.2623263 0.1717448), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5802577 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5802577 0.1717448), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0370370 k( 21) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 23) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 27) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 29) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 35) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0370370 k( 37) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 83213 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 35195 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 268, 40) NL pseudopotentials 0.20 Mb ( 134, 96) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2315) G-vector shells 0.01 Mb ( 1171) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 268, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 31.99976, renormalised to 32.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 3.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.4 secs total energy = -96.98334325 Ry Harris-Foulkes estimate = -98.19770689 Ry estimated scf accuracy < 1.89249290 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-03, avg # of iterations = 2.0 total cpu time spent up to now is 11.6 secs total energy = -97.31902580 Ry Harris-Foulkes estimate = -97.64295842 Ry estimated scf accuracy < 0.56799840 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 2.0 total cpu time spent up to now is 15.7 secs total energy = -97.43125024 Ry Harris-Foulkes estimate = -97.53300821 Ry estimated scf accuracy < 0.23643392 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 19.3 secs total energy = -97.47977816 Ry Harris-Foulkes estimate = -97.48518663 Ry estimated scf accuracy < 0.01343204 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-05, avg # of iterations = 2.1 total cpu time spent up to now is 23.3 secs total energy = -97.48234169 Ry Harris-Foulkes estimate = -97.48258062 Ry estimated scf accuracy < 0.00041693 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 3.0 total cpu time spent up to now is 28.0 secs total energy = -97.48245504 Ry Harris-Foulkes estimate = -97.48245804 Ry estimated scf accuracy < 0.00001654 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 31.8 secs total energy = -97.48245759 Ry Harris-Foulkes estimate = -97.48245750 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-10, avg # of iterations = 2.0 total cpu time spent up to now is 35.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4385 PWs) bands (ev): -17.6475 -17.6475 -17.5636 -17.5636 -14.3417 -14.3417 -14.2969 -14.2969 -7.3149 -7.3149 -7.2803 -7.2803 -6.2445 -6.2445 -6.0432 -6.0432 -6.0025 -6.0025 -5.7924 -5.7924 -3.5094 -3.5094 -3.3757 -3.3757 -3.0862 -3.0862 -3.0167 -3.0167 -3.0044 -3.0044 -2.7660 -2.7660 4.6207 4.6207 4.9734 4.9734 5.0947 5.0947 5.3717 5.3717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1717 ( 4398 PWs) bands (ev): -17.6270 -17.6270 -17.5850 -17.5850 -14.3298 -14.3298 -14.3074 -14.3074 -7.3194 -7.3194 -7.3043 -7.3043 -6.1123 -6.1123 -6.0333 -6.0333 -6.0130 -6.0130 -5.8871 -5.8871 -3.4820 -3.4820 -3.4220 -3.4220 -3.0714 -3.0714 -3.0258 -3.0258 -2.9552 -2.9552 -2.8306 -2.8306 4.7968 4.7968 5.0235 5.0235 5.1695 5.1695 5.4989 5.4989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1685-0.0000 ( 4373 PWs) bands (ev): -17.6265 -17.6265 -17.5537 -17.5537 -14.3342 -14.3342 -14.2874 -14.2874 -7.3584 -7.3581 -7.2878 -7.2878 -6.2974 -6.2963 -6.1552 -6.1532 -6.0626 -6.0614 -5.8224 -5.8220 -3.5744 -3.5732 -3.3401 -3.3387 -3.0466 -3.0446 -3.0232 -3.0214 -2.9189 -2.9178 -2.7745 -2.7743 4.7189 4.7190 4.9941 4.9944 5.2382 5.2385 5.5248 5.5256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1685 0.1717 ( 4393 PWs) bands (ev): -17.6086 -17.6086 -17.5722 -17.5722 -14.3222 -14.3222 -14.2988 -14.2988 -7.3488 -7.3486 -7.3115 -7.3115 -6.2152 -6.2141 -6.1439 -6.1423 -6.0522 -6.0513 -5.9116 -5.9112 -3.5327 -3.5314 -3.4199 -3.4186 -3.0180 -3.0130 -2.9800 -2.9740 -2.9138 -2.9134 -2.8314 -2.8302 4.8703 4.8715 5.0575 5.0592 5.2426 5.2440 5.4217 5.4237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3370-0.0000 ( 4395 PWs) bands (ev): -17.5807 -17.5807 -17.5369 -17.5369 -14.3288 -14.3288 -14.2591 -14.2591 -7.4277 -7.4274 -7.3325 -7.3324 -6.5635 -6.5628 -6.2858 -6.2848 -6.0982 -6.0977 -5.8269 -5.8266 -3.6288 -3.6272 -3.3917 -3.3894 -3.0091 -3.0051 -2.9517 -2.9474 -2.8238 -2.8231 -2.7509 -2.7500 4.7231 4.7235 5.1557 5.1596 5.2804 5.2846 5.5780 5.5792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3370 0.1717 ( 4392 PWs) bands (ev): -17.5698 -17.5698 -17.5479 -17.5479 -14.3118 -14.3118 -14.2770 -14.2770 -7.3979 -7.3976 -7.3458 -7.3457 -6.4982 -6.4975 -6.3510 -6.3505 -6.0473 -6.0468 -5.9151 -5.9147 -3.5620 -3.5608 -3.4417 -3.4404 -3.0297 -3.0260 -2.9371 -2.9332 -2.8159 -2.8107 -2.7558 -2.7510 4.8385 4.8395 5.0622 5.0637 5.3734 5.3744 5.5196 5.5210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5056 0.0000 ( 4392 PWs) bands (ev): -17.5514 -17.5514 -17.5344 -17.5344 -14.3286 -14.3286 -14.2424 -14.2424 -7.4598 -7.4598 -7.3631 -7.3631 -6.7059 -6.7059 -6.3467 -6.3467 -6.0914 -6.0914 -5.8206 -5.8206 -3.6321 -3.6321 -3.4507 -3.4507 -2.9553 -2.9553 -2.9147 -2.9147 -2.8698 -2.8698 -2.6792 -2.6792 4.7326 4.7326 4.9817 4.9817 5.4827 5.4827 5.5447 5.5447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5056 0.1717 ( 4392 PWs) bands (ev): -17.5471 -17.5471 -17.5386 -17.5386 -14.3079 -14.3079 -14.2649 -14.2649 -7.4222 -7.4221 -7.3689 -7.3688 -6.6330 -6.6326 -6.4437 -6.4434 -6.0408 -6.0404 -5.9132 -5.9128 -3.5496 -3.5488 -3.4684 -3.4674 -3.0247 -3.0190 -2.9753 -2.9699 -2.7671 -2.7621 -2.6941 -2.6897 4.8142 4.8157 4.9351 4.9369 5.5236 5.5247 5.5635 5.5648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0249-0.0000 ( 4373 PWs) bands (ev): -17.6265 -17.6265 -17.5537 -17.5537 -14.3342 -14.3342 -14.2874 -14.2874 -7.3584 -7.3581 -7.2878 -7.2878 -6.2974 -6.2963 -6.1552 -6.1532 -6.0626 -6.0614 -5.8224 -5.8220 -3.5744 -3.5732 -3.3401 -3.3387 -3.0466 -3.0446 -3.0232 -3.0214 -2.9189 -2.9178 -2.7745 -2.7743 4.7189 4.7190 4.9941 4.9944 5.2382 5.2385 5.5248 5.5256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0249 0.1717 ( 4393 PWs) bands (ev): -17.6086 -17.6086 -17.5722 -17.5722 -14.3222 -14.3222 -14.2988 -14.2988 -7.3488 -7.3486 -7.3115 -7.3115 -6.2152 -6.2141 -6.1439 -6.1423 -6.0522 -6.0513 -5.9116 -5.9112 -3.5327 -3.5314 -3.4199 -3.4186 -3.0180 -3.0130 -2.9800 -2.9740 -2.9138 -2.9134 -2.8314 -2.8302 4.8703 4.8715 5.0575 5.0592 5.2426 5.2440 5.4217 5.4237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1934-0.0000 ( 4393 PWs) bands (ev): -17.6007 -17.6007 -17.5445 -17.5445 -14.3414 -14.3414 -14.2707 -14.2707 -7.4005 -7.4001 -7.2761 -7.2760 -6.3260 -6.3250 -6.2905 -6.2904 -6.1338 -6.1338 -5.8976 -5.8974 -3.6028 -3.6021 -3.3558 -3.3546 -3.0946 -3.0945 -2.9547 -2.9537 -2.7650 -2.7643 -2.7287 -2.7285 4.8124 4.8124 4.9847 4.9848 5.3553 5.3559 5.5467 5.5467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1934 0.1717 ( 4389 PWs) bands (ev): -17.5868 -17.5868 -17.5587 -17.5587 -14.3240 -14.3240 -14.2886 -14.2886 -7.3637 -7.3634 -7.2991 -7.2991 -6.2536 -6.2534 -6.2363 -6.2359 -6.1751 -6.1751 -6.0213 -6.0211 -3.5451 -3.5450 -3.4272 -3.4261 -3.0123 -3.0123 -2.8786 -2.8778 -2.8477 -2.8468 -2.7706 -2.7702 4.9977 4.9977 5.0338 5.0339 5.2220 5.2224 5.3660 5.3660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3619-0.0000 ( 4382 PWs) bands (ev): -17.5578 -17.5578 -17.5302 -17.5302 -14.3275 -14.3275 -14.2398 -14.2398 -7.4409 -7.4405 -7.3267 -7.3264 -6.5874 -6.5868 -6.3492 -6.3467 -6.2297 -6.2277 -5.8935 -5.8933 -3.5855 -3.5837 -3.4479 -3.4458 -3.1233 -3.1208 -2.9106 -2.9079 -2.7786 -2.7776 -2.6652 -2.6642 4.8670 4.8687 5.0535 5.0567 5.3139 5.3147 5.6925 5.6928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3619 0.1717 ( 4393 PWs) bands (ev): -17.5509 -17.5509 -17.5371 -17.5371 -14.3064 -14.3064 -14.2625 -14.2625 -7.3977 -7.3974 -7.3385 -7.3384 -6.5245 -6.5240 -6.3879 -6.3871 -6.1962 -6.1955 -6.0219 -6.0215 -3.5238 -3.5227 -3.4588 -3.4581 -3.0599 -3.0590 -2.9003 -2.8977 -2.8205 -2.8156 -2.7093 -2.7070 4.9802 4.9820 5.0631 5.0654 5.3408 5.3412 5.5601 5.5604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4806 0.0000 ( 4399 PWs) bands (ev): -17.5441 -17.5441 -17.5221 -17.5221 -14.3058 -14.3058 -14.2255 -14.2255 -7.4581 -7.4580 -7.3869 -7.3867 -6.6833 -6.6830 -6.4088 -6.4078 -6.1981 -6.1971 -5.8541 -5.8537 -3.5957 -3.5934 -3.4848 -3.4816 -3.0484 -3.0435 -2.9569 -2.9530 -2.8428 -2.8396 -2.7686 -2.7656 4.8387 4.8406 5.0766 5.0801 5.6349 5.6380 5.6535 5.6555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4806 0.1717 ( 4383 PWs) bands (ev): -17.5385 -17.5385 -17.5276 -17.5276 -14.2864 -14.2864 -14.2463 -14.2463 -7.4327 -7.4326 -7.3923 -7.3921 -6.6215 -6.6211 -6.4802 -6.4798 -6.1281 -6.1276 -5.9598 -5.9593 -3.5364 -3.5347 -3.4760 -3.4740 -3.0730 -3.0706 -2.9924 -2.9899 -2.8413 -2.8393 -2.7520 -2.7502 4.9460 4.9473 5.1240 5.1260 5.5216 5.5223 5.6433 5.6441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3121 0.0000 ( 4396 PWs) bands (ev): -17.5763 -17.5762 -17.5258 -17.5258 -14.2914 -14.2914 -14.2495 -14.2495 -7.4141 -7.4139 -7.3876 -7.3876 -6.5125 -6.5120 -6.3486 -6.3484 -6.1955 -6.1953 -5.8318 -5.8312 -3.5998 -3.5973 -3.4040 -3.4015 -3.0855 -3.0821 -2.9430 -2.9361 -2.9085 -2.9045 -2.8964 -2.8936 4.8919 4.8928 5.2239 5.2272 5.3852 5.3865 5.8462 5.8467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3121 0.1717 ( 4388 PWs) bands (ev): -17.5638 -17.5637 -17.5385 -17.5385 -14.2810 -14.2810 -14.2600 -14.2600 -7.4144 -7.4142 -7.3942 -7.3940 -6.4733 -6.4727 -6.3946 -6.3941 -6.0944 -6.0940 -5.9171 -5.9166 -3.5499 -3.5478 -3.4358 -3.4339 -3.1066 -3.1021 -3.0742 -3.0693 -2.8582 -2.8574 -2.8230 -2.8218 5.0153 5.0162 5.2420 5.2440 5.4419 5.4425 5.6784 5.6792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1436-0.0000 ( 4371 PWs) bands (ev): -17.6147 -17.6147 -17.5442 -17.5442 -14.3011 -14.3011 -14.2852 -14.2852 -7.3560 -7.3559 -7.3382 -7.3381 -6.2544 -6.2533 -6.2212 -6.2209 -6.2054 -6.2042 -5.8154 -5.8147 -3.5339 -3.5321 -3.3765 -3.3760 -3.1169 -3.1153 -3.0066 -3.0006 -2.9796 -2.9737 -2.8077 -2.8073 4.9677 4.9683 4.9851 4.9854 5.1761 5.1766 5.9498 5.9503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1436 0.1717 ( 4382 PWs) bands (ev): -17.5974 -17.5974 -17.5621 -17.5621 -14.2967 -14.2967 -14.2888 -14.2888 -7.3633 -7.3632 -7.3559 -7.3558 -6.2271 -6.2266 -6.2204 -6.2202 -6.1076 -6.1069 -5.9034 -5.9027 -3.5024 -3.5010 -3.4218 -3.4216 -3.1119 -3.1108 -3.0876 -3.0875 -2.8882 -2.8875 -2.8334 -2.8329 5.0431 5.0433 5.0481 5.0483 5.3485 5.3487 5.6711 5.6717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0498-0.0000 ( 4395 PWs) bands (ev): -17.5807 -17.5807 -17.5369 -17.5369 -14.3288 -14.3288 -14.2591 -14.2591 -7.4277 -7.4274 -7.3325 -7.3324 -6.5635 -6.5628 -6.2858 -6.2848 -6.0982 -6.0977 -5.8269 -5.8266 -3.6288 -3.6272 -3.3917 -3.3894 -3.0091 -3.0051 -2.9517 -2.9474 -2.8238 -2.8231 -2.7509 -2.7500 4.7231 4.7235 5.1557 5.1596 5.2804 5.2846 5.5780 5.5792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0498 0.1717 ( 4392 PWs) bands (ev): -17.5698 -17.5698 -17.5479 -17.5479 -14.3118 -14.3118 -14.2770 -14.2770 -7.3979 -7.3976 -7.3458 -7.3457 -6.4982 -6.4975 -6.3510 -6.3505 -6.0473 -6.0468 -5.9151 -5.9147 -3.5620 -3.5608 -3.4417 -3.4404 -3.0297 -3.0260 -2.9371 -2.9332 -2.8159 -2.8107 -2.7558 -2.7510 4.8385 4.8395 5.0622 5.0637 5.3734 5.3744 5.5196 5.5210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2183-0.0000 ( 4382 PWs) bands (ev): -17.5578 -17.5578 -17.5302 -17.5302 -14.3275 -14.3275 -14.2398 -14.2398 -7.4409 -7.4405 -7.3267 -7.3264 -6.5874 -6.5868 -6.3492 -6.3467 -6.2297 -6.2277 -5.8935 -5.8933 -3.5855 -3.5837 -3.4479 -3.4458 -3.1233 -3.1208 -2.9106 -2.9079 -2.7786 -2.7776 -2.6652 -2.6642 4.8670 4.8687 5.0535 5.0567 5.3139 5.3147 5.6925 5.6928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2183 0.1717 ( 4393 PWs) bands (ev): -17.5509 -17.5509 -17.5371 -17.5371 -14.3064 -14.3064 -14.2625 -14.2625 -7.3977 -7.3974 -7.3385 -7.3384 -6.5245 -6.5240 -6.3879 -6.3871 -6.1962 -6.1955 -6.0219 -6.0215 -3.5238 -3.5227 -3.4588 -3.4581 -3.0599 -3.0590 -2.9003 -2.8977 -2.8205 -2.8156 -2.7093 -2.7070 4.9802 4.9820 5.0631 5.0654 5.3408 5.3412 5.5601 5.5604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3868-0.0000 ( 4385 PWs) bands (ev): -17.5290 -17.5290 -17.5134 -17.5134 -14.2933 -14.2933 -14.2056 -14.2056 -7.4636 -7.4633 -7.3690 -7.3688 -6.7140 -6.7140 -6.4209 -6.4208 -6.3481 -6.3480 -5.9084 -5.9084 -3.5562 -3.5527 -3.4663 -3.4663 -3.2692 -3.2691 -3.0032 -3.0002 -2.7503 -2.7501 -2.7391 -2.7385 4.8488 4.8492 5.1967 5.1967 5.5784 5.5785 5.9614 5.9614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3868 0.1717 ( 4392 PWs) bands (ev): -17.5251 -17.5251 -17.5173 -17.5173 -14.2721 -14.2721 -14.2283 -14.2283 -7.4309 -7.4307 -7.3822 -7.3821 -6.6473 -6.6473 -6.5015 -6.5015 -6.2604 -6.2604 -6.0402 -6.0401 -3.5146 -3.5120 -3.4674 -3.4665 -3.1317 -3.1317 -2.9510 -2.9485 -2.8681 -2.8679 -2.8223 -2.8210 5.0233 5.0236 5.3798 5.3803 5.3874 5.3879 5.7642 5.7642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4557 0.0000 ( 4397 PWs) bands (ev): -17.5280 -17.5280 -17.4987 -17.4987 -14.2582 -14.2582 -14.1922 -14.1922 -7.4881 -7.4880 -7.4159 -7.4157 -6.7991 -6.7991 -6.5064 -6.5061 -6.2336 -6.2332 -5.8814 -5.8810 -3.5950 -3.5913 -3.4832 -3.4824 -3.2453 -3.2389 -3.1718 -3.1689 -2.8604 -2.8589 -2.7551 -2.7544 4.7992 4.7994 5.3546 5.3551 5.9387 5.9431 6.0062 6.0108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4557 0.1717 ( 4403 PWs) bands (ev): -17.5207 -17.5207 -17.5060 -17.5060 -14.2421 -14.2421 -14.2091 -14.2090 -7.4713 -7.4713 -7.4336 -7.4335 -6.7341 -6.7340 -6.5897 -6.5895 -6.1435 -6.1432 -5.9677 -5.9674 -3.5386 -3.5356 -3.4706 -3.4695 -3.2098 -3.2077 -3.0477 -3.0465 -3.0140 -3.0122 -2.8315 -2.8304 5.0467 5.0469 5.4932 5.4940 5.6203 5.6206 5.8595 5.8599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2872-0.0000 ( 4394 PWs) bands (ev): -17.5507 -17.5507 -17.5060 -17.5060 -14.2536 -14.2536 -14.2183 -14.2182 -7.4594 -7.4594 -7.4181 -7.4181 -6.6619 -6.6619 -6.4629 -6.4627 -6.2113 -6.2111 -5.8631 -5.8627 -3.5723 -3.5687 -3.4858 -3.4854 -3.2543 -3.2512 -3.0413 -3.0406 -2.9330 -2.9320 -2.8277 -2.8266 4.8782 4.8783 5.3942 5.3945 5.7317 5.7337 6.0853 6.0874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2872 0.1717 ( 4401 PWs) bands (ev): -17.5396 -17.5396 -17.5173 -17.5173 -14.2448 -14.2448 -14.2271 -14.2271 -7.4558 -7.4557 -7.4348 -7.4348 -6.6190 -6.6190 -6.5239 -6.5239 -6.1037 -6.1035 -5.9338 -5.9335 -3.5112 -3.5090 -3.4690 -3.4689 -3.2591 -3.2579 -3.1258 -3.1250 -2.9536 -2.9524 -2.8193 -2.8183 5.1021 5.1024 5.5309 5.5310 5.5427 5.5441 5.8489 5.8501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1187-0.0000 ( 4396 PWs) bands (ev): -17.5763 -17.5762 -17.5258 -17.5258 -14.2914 -14.2914 -14.2495 -14.2495 -7.4141 -7.4139 -7.3876 -7.3876 -6.5125 -6.5120 -6.3486 -6.3484 -6.1955 -6.1953 -5.8318 -5.8312 -3.5998 -3.5973 -3.4040 -3.4015 -3.0855 -3.0821 -2.9430 -2.9361 -2.9085 -2.9045 -2.8964 -2.8936 4.8919 4.8928 5.2239 5.2272 5.3852 5.3865 5.8462 5.8467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1187 0.1717 ( 4388 PWs) bands (ev): -17.5638 -17.5637 -17.5385 -17.5385 -14.2810 -14.2810 -14.2600 -14.2600 -7.4144 -7.4142 -7.3942 -7.3940 -6.4733 -6.4727 -6.3946 -6.3941 -6.0944 -6.0940 -5.9171 -5.9166 -3.5499 -3.5478 -3.4358 -3.4339 -3.1066 -3.1021 -3.0742 -3.0693 -2.8582 -2.8574 -2.8230 -2.8218 5.0153 5.0162 5.2420 5.2440 5.4419 5.4425 5.6784 5.6792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0747 0.0000 ( 4392 PWs) bands (ev): -17.5514 -17.5514 -17.5344 -17.5344 -14.3286 -14.3286 -14.2424 -14.2424 -7.4598 -7.4598 -7.3631 -7.3631 -6.7059 -6.7059 -6.3467 -6.3467 -6.0914 -6.0914 -5.8206 -5.8206 -3.6321 -3.6321 -3.4507 -3.4507 -2.9553 -2.9553 -2.9147 -2.9147 -2.8698 -2.8698 -2.6792 -2.6792 4.7326 4.7326 4.9817 4.9817 5.4827 5.4827 5.5447 5.5447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0747 0.1717 ( 4392 PWs) bands (ev): -17.5471 -17.5471 -17.5386 -17.5386 -14.3079 -14.3079 -14.2649 -14.2649 -7.4222 -7.4221 -7.3689 -7.3688 -6.6330 -6.6326 -6.4437 -6.4434 -6.0408 -6.0404 -5.9132 -5.9128 -3.5496 -3.5488 -3.4684 -3.4674 -3.0247 -3.0190 -2.9753 -2.9699 -2.7671 -2.7621 -2.6941 -2.6897 4.8142 4.8157 4.9351 4.9369 5.5236 5.5247 5.5635 5.5648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0938 0.0000 ( 4399 PWs) bands (ev): -17.5441 -17.5441 -17.5221 -17.5221 -14.3058 -14.3058 -14.2255 -14.2255 -7.4581 -7.4580 -7.3869 -7.3867 -6.6833 -6.6830 -6.4088 -6.4078 -6.1981 -6.1971 -5.8541 -5.8537 -3.5957 -3.5934 -3.4848 -3.4816 -3.0484 -3.0435 -2.9569 -2.9530 -2.8428 -2.8396 -2.7686 -2.7656 4.8387 4.8406 5.0766 5.0801 5.6349 5.6380 5.6535 5.6555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0938 0.1717 ( 4383 PWs) bands (ev): -17.5385 -17.5385 -17.5276 -17.5276 -14.2864 -14.2864 -14.2463 -14.2463 -7.4327 -7.4326 -7.3923 -7.3921 -6.6215 -6.6211 -6.4802 -6.4798 -6.1281 -6.1276 -5.9598 -5.9593 -3.5364 -3.5347 -3.4760 -3.4740 -3.0730 -3.0706 -2.9924 -2.9899 -2.8413 -2.8393 -2.7520 -2.7502 4.9460 4.9473 5.1240 5.1260 5.5216 5.5223 5.6433 5.6441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2623 0.0000 ( 4397 PWs) bands (ev): -17.5280 -17.5280 -17.4987 -17.4987 -14.2582 -14.2582 -14.1922 -14.1922 -7.4881 -7.4880 -7.4159 -7.4157 -6.7991 -6.7991 -6.5064 -6.5061 -6.2336 -6.2332 -5.8814 -5.8810 -3.5950 -3.5913 -3.4832 -3.4824 -3.2453 -3.2389 -3.1718 -3.1689 -2.8604 -2.8589 -2.7551 -2.7544 4.7992 4.7994 5.3546 5.3551 5.9387 5.9431 6.0062 6.0108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2623 0.1717 ( 4403 PWs) bands (ev): -17.5207 -17.5207 -17.5060 -17.5060 -14.2421 -14.2421 -14.2091 -14.2090 -7.4713 -7.4713 -7.4336 -7.4335 -6.7341 -6.7340 -6.5897 -6.5895 -6.1435 -6.1432 -5.9677 -5.9674 -3.5386 -3.5356 -3.4706 -3.4695 -3.2098 -3.2077 -3.0477 -3.0465 -3.0140 -3.0122 -2.8315 -2.8304 5.0467 5.0469 5.4932 5.4940 5.6203 5.6206 5.8595 5.8599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5803 0.0000 ( 4426 PWs) bands (ev): -17.5196 -17.5196 -17.4872 -17.4872 -14.2330 -14.2330 -14.1761 -14.1761 -7.5213 -7.5213 -7.4205 -7.4205 -6.9085 -6.9085 -6.5606 -6.5606 -6.1659 -6.1659 -5.8853 -5.8853 -3.5696 -3.5696 -3.5126 -3.5126 -3.3647 -3.3647 -3.2865 -3.2865 -2.8790 -2.8790 -2.7193 -2.7193 4.7468 4.7468 5.4534 5.4534 6.1276 6.1276 6.1888 6.1888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5803 0.1717 ( 4398 PWs) bands (ev): -17.5115 -17.5115 -17.4953 -17.4953 -14.2190 -14.2190 -14.1905 -14.1905 -7.5016 -7.5016 -7.4512 -7.4512 -6.8306 -6.8306 -6.6579 -6.6579 -6.0872 -6.0872 -5.9459 -5.9459 -3.5354 -3.5354 -3.4816 -3.4816 -3.2453 -3.2453 -3.1954 -3.1954 -3.0179 -3.0179 -2.8742 -2.8742 5.0578 5.0578 5.6111 5.6111 5.7315 5.7315 5.9711 5.9711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.2433 ev ! total energy = -97.48245766 Ry Harris-Foulkes estimate = -97.48245765 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.11337692 Ry hartree contribution = 38.50418772 Ry xc contribution = -34.52628370 Ry ewald contribution = -44.34698476 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file H3C2N.save init_run : 4.10s CPU 2.19s WALL ( 1 calls) electrons : 63.26s CPU 32.95s WALL ( 1 calls) Called by init_run: wfcinit : 3.26s CPU 1.71s WALL ( 1 calls) potinit : 0.19s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 54.91s CPU 28.57s WALL ( 8 calls) sum_band : 7.88s CPU 4.13s WALL ( 8 calls) v_of_rho : 0.09s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.09s CPU 0.04s WALL ( 9 calls) newd : 0.24s CPU 0.12s WALL ( 9 calls) mix_rho : 0.05s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.08s WALL ( 680 calls) cegterg : 53.88s CPU 28.05s WALL ( 320 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.25s WALL ( 320 calls) addusdens : 0.18s CPU 0.09s WALL ( 8 calls) Called by *egterg: h_psi : 38.96s CPU 20.49s WALL ( 1047 calls) s_psi : 1.31s CPU 0.68s WALL ( 1047 calls) g_psi : 0.05s CPU 0.03s WALL ( 687 calls) cdiaghg : 11.45s CPU 5.88s WALL ( 1007 calls) cegterg:over : 1.75s CPU 0.87s WALL ( 687 calls) cegterg:upda : 1.36s CPU 0.66s WALL ( 687 calls) cegterg:last : 0.56s CPU 0.26s WALL ( 320 calls) cdiaghg:chol : 0.66s CPU 0.34s WALL ( 1007 calls) cdiaghg:inve : 0.26s CPU 0.13s WALL ( 1007 calls) cdiaghg:para : 0.62s CPU 0.33s WALL ( 2014 calls) Called by h_psi: h_psi:vloc : 35.43s CPU 18.64s WALL ( 1047 calls) h_psi:vnl : 3.46s CPU 1.80s WALL ( 1047 calls) add_vuspsi : 1.55s CPU 0.83s WALL ( 1047 calls) General routines calbec : 2.45s CPU 1.25s WALL ( 1367 calls) fft : 0.25s CPU 0.13s WALL ( 263 calls) ffts : 0.05s CPU 0.02s WALL ( 68 calls) fftw : 39.34s CPU 20.68s WALL ( 172776 calls) interpolate : 0.11s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 14.46s CPU 7.63s WALL ( 173107 calls) PWSCF : 1m 9.81s CPU 0m38.64s WALL This run was terminated on: 4: 6:11 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=