Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:51:27 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 108 58 16 5730 2254 330 Max 109 59 17 5735 2272 333 Sum 3913 2091 585 206367 81473 11935 bravais-lattice index = 14 lattice parameter (alat) = 11.2884 a.u. unit-cell volume = 2067.6970 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 44.0000 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)= 11.288410 celldm(2)= 1.177179 celldm(3)= 1.221086 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 1.177179 0.000000 ) a(3) = ( 0.000000 0.000000 1.221086 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.849489 -0.000000 ) b(3) = ( 0.000000 0.000000 0.818943 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Ni 10.00 58.69340 Ni( 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 ) ( 0.5885894 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6105428 ) 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 ) ( 0.5885894 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6105428 ) 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 ) ( 0.5885894 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6105428 ) 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 ) ( 0.5885894 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6105428 ) 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 0.2729811), wk = 0.0555556 k( 3) = ( 0.0000000 0.2831629 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2831629 0.2729811), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2729811), wk = 0.1111111 k( 7) = ( 0.2500000 0.2831629 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2831629 0.2729811), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2729811), wk = 0.0555556 k( 11) = ( -0.5000000 0.2831629 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2831629 0.2729811), 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: 206367 G-vectors FFT dimensions: ( 72, 80, 80) Smooth grid: 81473 G-vectors FFT dimensions: ( 48, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 578, 134) NL pseudopotentials 1.53 Mb ( 289, 348) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.04 Mb ( 5732) G-vector shells 0.02 Mb ( 2861) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.73 Mb ( 578, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.42 Mb ( 348, 2, 134) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 111.99908, renormalised to 112.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 15.7 secs total energy = -544.02684319 Ry Harris-Foulkes estimate = -546.39388679 Ry estimated scf accuracy < 3.51370868 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 3.0 total cpu time spent up to now is 25.4 secs total energy = -544.16888609 Ry Harris-Foulkes estimate = -546.30226822 Ry estimated scf accuracy < 4.70554817 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 2.0 total cpu time spent up to now is 33.3 secs total energy = -544.88302849 Ry Harris-Foulkes estimate = -545.49387053 Ry estimated scf accuracy < 1.62028028 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 2.8 total cpu time spent up to now is 40.9 secs total energy = -545.12451706 Ry Harris-Foulkes estimate = -545.35745860 Ry estimated scf accuracy < 0.78860591 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-04, avg # of iterations = 2.0 total cpu time spent up to now is 47.9 secs total energy = -545.23214121 Ry Harris-Foulkes estimate = -545.27968090 Ry estimated scf accuracy < 0.21533901 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 1.3 total cpu time spent up to now is 54.2 secs total energy = -545.24453761 Ry Harris-Foulkes estimate = -545.26427789 Ry estimated scf accuracy < 0.17656924 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 60.4 secs total energy = -545.25534377 Ry Harris-Foulkes estimate = -545.25730240 Ry estimated scf accuracy < 0.02526453 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 2.2 total cpu time spent up to now is 67.2 secs total energy = -545.25613577 Ry Harris-Foulkes estimate = -545.25630396 Ry estimated scf accuracy < 0.00188676 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 6.2 total cpu time spent up to now is 75.9 secs total energy = -545.25630543 Ry Harris-Foulkes estimate = -545.25632005 Ry estimated scf accuracy < 0.00015621 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.1 total cpu time spent up to now is 83.9 secs total energy = -545.25632399 Ry Harris-Foulkes estimate = -545.25632665 Ry estimated scf accuracy < 0.00001798 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 2.6 total cpu time spent up to now is 90.8 secs total energy = -545.25632569 Ry Harris-Foulkes estimate = -545.25632656 Ry estimated scf accuracy < 0.00001097 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-09, avg # of iterations = 1.0 total cpu time spent up to now is 97.0 secs total energy = -545.25632625 Ry Harris-Foulkes estimate = -545.25632627 Ry estimated scf accuracy < 0.00000030 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-10, avg # of iterations = 3.7 total cpu time spent up to now is 105.4 secs total energy = -545.25632631 Ry Harris-Foulkes estimate = -545.25632631 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-12, avg # of iterations = 2.4 total cpu time spent up to now is 113.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10191 PWs) bands (ev): -17.7546 -17.7546 -17.6035 -17.6035 -17.5773 -17.5773 -17.5749 -17.5749 -15.9537 -15.9537 -15.7426 -15.7426 -15.7227 -15.7227 -15.7102 -15.7102 -15.3142 -15.3142 -15.2117 -15.2117 -15.1373 -15.1373 -15.1054 -15.1054 -9.2254 -9.2254 -9.0745 -9.0745 -9.0457 -9.0457 -8.9549 -8.9549 -5.6686 -5.6686 -5.4897 -5.4897 -4.7162 -4.7162 -4.3450 -4.3450 -4.3392 -4.3392 -4.2125 -4.2125 -3.9573 -3.9573 -3.8483 -3.8483 -3.8153 -3.8153 -3.4522 -3.4522 -3.4440 -3.4440 -3.4398 -3.4398 -3.3270 -3.3270 -3.2288 -3.2288 -2.9676 -2.9676 -2.9211 -2.9211 -2.1491 -2.1491 -2.0024 -2.0024 -1.7771 -1.7771 -1.7274 -1.7274 -1.6042 -1.6042 -1.4416 -1.4416 -1.2507 -1.2507 -1.1878 -1.1878 -0.9093 -0.9093 -0.8731 -0.8731 -0.5346 -0.5346 -0.4257 -0.4257 -0.2797 -0.2797 0.7161 0.7161 0.8413 0.8413 0.8671 0.8671 0.9741 0.9741 1.0041 1.0041 1.0641 1.0641 1.1536 1.1536 1.3661 1.3661 1.8643 1.8643 2.6358 2.6358 2.6721 2.6721 2.6866 2.6866 2.7207 2.7207 6.1865 6.1865 6.4834 6.4834 6.6258 6.6258 6.8055 6.8055 6.9368 6.9368 6.9468 6.9468 6.9602 6.9602 7.2048 7.2048 7.3650 7.3651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9004 0.9004 0.3855 0.3855 0.1777 0.1777 0.0173 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2730 ( 10179 PWs) bands (ev): -17.7106 -17.7106 -17.6216 -17.6216 -17.5947 -17.5947 -17.5803 -17.5803 -15.9328 -15.9328 -15.8295 -15.8295 -15.7365 -15.7365 -15.7299 -15.7299 -15.2515 -15.2515 -15.1974 -15.1974 -15.1120 -15.1120 -15.0964 -15.0964 -9.1902 -9.1902 -9.0720 -9.0720 -9.0576 -9.0576 -9.0561 -9.0561 -5.5269 -5.5269 -5.4272 -5.4272 -4.5915 -4.5915 -4.3874 -4.3874 -4.2008 -4.2008 -4.0762 -4.0762 -3.9986 -3.9986 -3.7974 -3.7974 -3.7576 -3.7576 -3.7465 -3.7465 -3.5513 -3.5513 -3.4980 -3.4980 -3.4403 -3.4403 -3.3191 -3.3191 -3.1565 -3.1565 -3.0658 -3.0658 -2.1717 -2.1717 -2.0471 -2.0471 -1.8210 -1.8210 -1.6436 -1.6436 -1.5316 -1.5316 -1.4472 -1.4472 -1.0383 -1.0383 -1.0227 -1.0227 -1.0033 -1.0033 -0.9815 -0.9815 -0.4136 -0.4136 -0.2319 -0.2319 0.0028 0.0028 0.4289 0.4289 0.5702 0.5702 0.7756 0.7756 0.9546 0.9546 1.0207 1.0207 1.2935 1.2935 1.4879 1.4879 1.5167 1.5167 1.6913 1.6913 2.6258 2.6258 2.6535 2.6535 2.6648 2.6648 2.6725 2.6725 6.3950 6.3950 6.4461 6.4461 6.5955 6.5956 6.7276 6.7276 6.7944 6.7944 6.9855 6.9855 7.0658 7.0658 7.1834 7.1834 7.1929 7.1930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9496 0.9496 0.7113 0.7113 0.5182 0.5182 0.3785 0.3785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2832-0.0000 ( 10172 PWs) bands (ev): -17.7206 -17.7206 -17.6480 -17.6480 -17.5726 -17.5726 -17.5709 -17.5709 -15.9140 -15.9140 -15.8209 -15.8209 -15.7011 -15.7011 -15.6949 -15.6949 -15.2895 -15.2895 -15.2393 -15.2393 -15.1271 -15.1271 -15.1120 -15.1120 -9.1832 -9.1832 -9.0942 -9.0942 -9.0411 -9.0411 -8.9804 -8.9804 -5.6223 -5.6223 -5.5301 -5.5301 -4.6690 -4.6690 -4.4806 -4.4806 -4.2738 -4.2738 -4.1206 -4.1206 -4.0764 -4.0764 -3.8483 -3.8483 -3.6385 -3.6385 -3.4530 -3.4530 -3.4502 -3.4502 -3.3855 -3.3855 -3.2930 -3.2930 -3.2451 -3.2451 -3.1377 -3.1377 -3.0356 -3.0356 -2.0530 -2.0530 -1.8357 -1.8357 -1.8274 -1.8274 -1.5641 -1.5641 -1.5306 -1.5306 -1.4316 -1.4316 -1.3223 -1.3223 -1.1502 -1.1502 -0.9847 -0.9847 -0.9510 -0.9510 -0.8170 -0.8170 -0.5564 -0.5564 -0.1823 -0.1823 0.3100 0.3100 0.8550 0.8550 0.8646 0.8646 1.0431 1.0431 1.0853 1.0853 1.2018 1.2018 1.3287 1.3287 1.4996 1.4996 1.7826 1.7826 2.6246 2.6246 2.6475 2.6475 2.6898 2.6898 2.7048 2.7048 6.3650 6.3650 6.4907 6.4907 6.6412 6.6412 6.8493 6.8493 6.9116 6.9116 7.0116 7.0116 7.0167 7.0168 7.2121 7.2121 7.4055 7.4058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9538 0.9538 0.7928 0.7928 0.1461 0.1461 0.0536 0.0536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2832 0.2730 ( 10184 PWs) bands (ev): -17.6853 -17.6853 -17.6367 -17.6367 -17.5979 -17.5979 -17.5866 -17.5866 -15.9122 -15.9122 -15.8622 -15.8622 -15.7314 -15.7314 -15.7298 -15.7298 -15.2344 -15.2344 -15.2069 -15.2069 -15.1101 -15.1101 -15.1017 -15.1017 -9.1666 -9.1666 -9.1102 -9.1102 -9.0569 -9.0569 -9.0390 -9.0390 -5.5023 -5.5023 -5.4511 -5.4511 -4.5817 -4.5817 -4.4781 -4.4781 -4.1538 -4.1538 -4.0560 -4.0560 -3.9819 -3.9819 -3.8630 -3.8630 -3.6492 -3.6492 -3.6482 -3.6482 -3.5278 -3.5278 -3.4753 -3.4753 -3.4572 -3.4572 -3.4050 -3.4050 -3.1125 -3.1125 -3.0788 -3.0788 -2.1339 -2.1339 -2.0831 -2.0831 -1.8333 -1.8333 -1.6484 -1.6484 -1.6289 -1.6289 -1.4831 -1.4831 -1.1428 -1.1428 -1.0284 -1.0284 -0.9104 -0.9104 -0.7918 -0.7918 -0.6483 -0.6483 -0.4075 -0.4075 0.1804 0.1804 0.3435 0.3435 0.6070 0.6070 0.8534 0.8534 1.0027 1.0027 1.0474 1.0474 1.1147 1.1147 1.3813 1.3813 1.6411 1.6411 1.7229 1.7229 2.6513 2.6513 2.6646 2.6646 2.6837 2.6837 2.6916 2.6916 6.3047 6.3047 6.3214 6.3214 6.6594 6.6594 6.8057 6.8057 6.8839 6.8839 6.9625 6.9625 7.0814 7.0815 7.2481 7.2481 7.2915 7.2915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7433 0.7433 0.5221 0.5221 0.2116 0.2116 0.1304 0.1304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10184 PWs) bands (ev): -17.7296 -17.7296 -17.6058 -17.6058 -17.5987 -17.5987 -17.5769 -17.5769 -15.9229 -15.9229 -15.7713 -15.7713 -15.7215 -15.7215 -15.7151 -15.7151 -15.2930 -15.2930 -15.2181 -15.2181 -15.1393 -15.1393 -15.1192 -15.1192 -9.2029 -9.2029 -9.0967 -9.0967 -9.0333 -9.0333 -8.9686 -8.9686 -5.6298 -5.6298 -5.5031 -5.5031 -4.7630 -4.7630 -4.5926 -4.5926 -4.2015 -4.2015 -4.0885 -4.0885 -4.0042 -4.0042 -3.7815 -3.7815 -3.7563 -3.7563 -3.4881 -3.4881 -3.4553 -3.4553 -3.4537 -3.4537 -3.2973 -3.2973 -3.2311 -3.2311 -3.0004 -3.0004 -2.9907 -2.9907 -2.1594 -2.1594 -2.1070 -2.1070 -1.7891 -1.7891 -1.5975 -1.5975 -1.3581 -1.3581 -1.3544 -1.3544 -1.1753 -1.1753 -1.1668 -1.1668 -1.0153 -1.0153 -0.9125 -0.9125 -0.6529 -0.6529 -0.5302 -0.5302 -0.2806 -0.2806 0.5186 0.5186 0.8408 0.8408 0.8883 0.8883 1.0053 1.0053 1.0132 1.0132 1.1129 1.1129 1.2276 1.2276 1.4843 1.4843 1.8319 1.8319 2.6277 2.6277 2.6557 2.6557 2.6846 2.6846 2.7061 2.7061 6.4360 6.4360 6.6064 6.6064 6.6154 6.6154 6.7290 6.7290 6.8092 6.8092 6.8153 6.8153 7.1675 7.1676 7.2092 7.2092 7.2211 7.2211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9424 0.9424 0.6778 0.6778 0.2008 0.2008 0.0492 0.0492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2730 ( 10188 PWs) bands (ev): -17.6925 -17.6925 -17.6223 -17.6223 -17.5966 -17.5966 -17.5936 -17.5936 -15.9117 -15.9117 -15.8324 -15.8324 -15.7475 -15.7475 -15.7460 -15.7460 -15.2349 -15.2349 -15.1952 -15.1952 -15.1165 -15.1165 -15.1070 -15.1070 -9.1752 -9.1752 -9.0975 -9.0975 -9.0557 -9.0557 -9.0487 -9.0487 -5.4963 -5.4963 -5.4256 -5.4256 -4.6455 -4.6455 -4.5215 -4.5215 -4.1396 -4.1396 -4.0333 -4.0333 -3.9440 -3.9440 -3.8260 -3.8260 -3.8085 -3.8085 -3.7723 -3.7723 -3.5321 -3.5321 -3.5079 -3.5079 -3.4069 -3.4069 -3.3381 -3.3381 -3.1137 -3.1137 -3.0255 -3.0255 -2.0864 -2.0864 -2.0802 -2.0802 -1.8774 -1.8774 -1.6351 -1.6351 -1.4473 -1.4473 -1.4248 -1.4248 -1.0807 -1.0807 -1.0365 -1.0365 -0.9442 -0.9442 -0.9046 -0.9046 -0.5230 -0.5230 -0.3596 -0.3596 0.0483 0.0483 0.3909 0.3909 0.4795 0.4795 0.8847 0.8847 1.0054 1.0054 1.0836 1.0836 1.1769 1.1769 1.4279 1.4279 1.5904 1.5904 1.6931 1.6931 2.6338 2.6338 2.6509 2.6509 2.6788 2.6788 2.6874 2.6874 6.4769 6.4769 6.4794 6.4794 6.5817 6.5817 6.7402 6.7402 6.7784 6.7784 7.0010 7.0010 7.1372 7.1372 7.1399 7.1399 7.2902 7.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9131 0.9131 0.7491 0.7491 0.2767 0.2767 0.1698 0.1698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2832-0.0000 ( 10192 PWs) bands (ev): -17.6995 -17.6995 -17.6362 -17.6362 -17.5963 -17.5963 -17.5802 -17.5802 -15.8880 -15.8880 -15.8114 -15.8114 -15.7257 -15.7257 -15.7075 -15.7075 -15.2759 -15.2759 -15.2392 -15.2392 -15.1321 -15.1321 -15.1224 -15.1224 -9.1623 -9.1623 -9.0784 -9.0784 -9.0617 -9.0617 -8.9974 -8.9974 -5.6148 -5.6148 -5.5487 -5.5487 -4.6982 -4.6982 -4.5858 -4.5858 -4.1335 -4.1335 -4.0964 -4.0964 -4.0161 -4.0161 -3.8149 -3.8149 -3.6476 -3.6476 -3.4595 -3.4595 -3.4506 -3.4506 -3.4173 -3.4173 -3.2871 -3.2871 -3.2507 -3.2507 -3.1645 -3.1645 -3.1133 -3.1133 -2.0412 -2.0412 -2.0184 -2.0184 -1.6742 -1.6742 -1.5382 -1.5382 -1.4957 -1.4957 -1.3973 -1.3973 -1.3481 -1.3481 -1.2159 -1.2159 -1.0066 -1.0066 -0.9418 -0.9418 -0.7808 -0.7808 -0.4587 -0.4587 -0.0608 -0.0608 0.3307 0.3307 0.7749 0.7749 0.8158 0.8158 1.0249 1.0249 1.0470 1.0470 1.1215 1.1215 1.2238 1.2238 1.6447 1.6447 1.8047 1.8047 2.6324 2.6324 2.6599 2.6599 2.6902 2.6902 2.7029 2.7029 6.4667 6.4667 6.5411 6.5411 6.7288 6.7288 6.8257 6.8257 6.8732 6.8732 6.9750 6.9750 7.0162 7.0162 7.2112 7.2113 7.4486 7.4486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9207 0.9207 0.6054 0.6054 0.1427 0.1427 0.0613 0.0613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2832 0.2730 ( 10190 PWs) bands (ev): -17.6710 -17.6710 -17.6298 -17.6298 -17.6068 -17.6068 -17.5962 -17.5962 -15.8960 -15.8960 -15.8574 -15.8574 -15.7464 -15.7464 -15.7442 -15.7442 -15.2239 -15.2239 -15.2040 -15.2040 -15.1144 -15.1144 -15.1087 -15.1087 -9.1527 -9.1527 -9.1049 -9.1049 -9.0692 -9.0692 -9.0469 -9.0469 -5.5042 -5.5042 -5.4618 -5.4618 -4.5964 -4.5964 -4.4885 -4.4885 -4.1186 -4.1186 -4.0254 -4.0254 -4.0054 -4.0054 -3.8940 -3.8940 -3.6972 -3.6972 -3.6479 -3.6479 -3.5323 -3.5323 -3.4992 -3.4992 -3.4062 -3.4062 -3.3341 -3.3341 -3.1241 -3.1241 -3.0797 -3.0797 -2.1053 -2.1053 -2.0843 -2.0843 -1.8154 -1.8154 -1.7075 -1.7075 -1.5429 -1.5429 -1.5003 -1.5003 -1.1409 -1.1409 -1.0717 -1.0717 -1.0036 -1.0036 -0.8234 -0.8234 -0.5889 -0.5889 -0.3190 -0.3190 0.2066 0.2066 0.4235 0.4235 0.4833 0.4833 0.7812 0.7812 0.9897 0.9897 1.0446 1.0446 1.2181 1.2181 1.4492 1.4492 1.5972 1.5972 1.6975 1.6975 2.6378 2.6378 2.6586 2.6586 2.6667 2.6667 2.6941 2.6941 6.3430 6.3430 6.3818 6.3818 6.7467 6.7467 6.7808 6.7808 6.8087 6.8087 7.0091 7.0091 7.1436 7.1436 7.2419 7.2419 7.3117 7.3117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8862 0.8862 0.6292 0.6292 0.4835 0.4835 0.1111 0.1111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10184 PWs) bands (ev): -17.6684 -17.6684 -17.6684 -17.6684 -17.5875 -17.5875 -17.5875 -17.5875 -15.8474 -15.8474 -15.8474 -15.8474 -15.7189 -15.7189 -15.7189 -15.7189 -15.2477 -15.2477 -15.2477 -15.2477 -15.1377 -15.1377 -15.1377 -15.1377 -9.1496 -9.1496 -9.1496 -9.1496 -9.0016 -9.0016 -9.0016 -9.0016 -5.5530 -5.5530 -5.5530 -5.5530 -4.7623 -4.7623 -4.7623 -4.7623 -4.0998 -4.0998 -4.0998 -4.0998 -3.8645 -3.8645 -3.8645 -3.8645 -3.6185 -3.6185 -3.6185 -3.6185 -3.4646 -3.4646 -3.4646 -3.4646 -3.2535 -3.2535 -3.2535 -3.2535 -3.0324 -3.0324 -3.0324 -3.0324 -2.1939 -2.1939 -2.1939 -2.1939 -1.5425 -1.5425 -1.5425 -1.5425 -1.2036 -1.2036 -1.2036 -1.2036 -1.1726 -1.1726 -1.1726 -1.1726 -1.0044 -1.0044 -1.0044 -1.0044 -0.8204 -0.8204 -0.8204 -0.8204 0.0817 0.0817 0.0817 0.0817 0.9146 0.9146 0.9146 0.9146 1.0260 1.0260 1.0260 1.0260 1.1846 1.1846 1.1846 1.1846 1.7104 1.7104 1.7104 1.7104 2.6273 2.6273 2.6273 2.6273 2.6882 2.6882 2.6882 2.6882 6.5655 6.5655 6.5655 6.5655 6.6508 6.6508 6.6508 6.6508 6.9426 6.9426 6.9426 6.9426 7.0633 7.0633 7.0633 7.0633 7.8398 7.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9441 0.9441 0.9441 0.9441 0.1612 0.1612 0.1612 0.1612 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2730 ( 10178 PWs) bands (ev): -17.6504 -17.6504 -17.6504 -17.6504 -17.6010 -17.6010 -17.6008 -17.6008 -15.8631 -15.8631 -15.8630 -15.8630 -15.7602 -15.7602 -15.7602 -15.7602 -15.2046 -15.2046 -15.2043 -15.2043 -15.1206 -15.1206 -15.1206 -15.1206 -9.1389 -9.1389 -9.1385 -9.1385 -9.0505 -9.0505 -9.0503 -9.0503 -5.4442 -5.4442 -5.4428 -5.4428 -4.6606 -4.6606 -4.6589 -4.6589 -3.9992 -3.9992 -3.9985 -3.9985 -3.9659 -3.9659 -3.9652 -3.9652 -3.7901 -3.7901 -3.7893 -3.7893 -3.5107 -3.5107 -3.5103 -3.5103 -3.3662 -3.3662 -3.3599 -3.3599 -3.0318 -3.0318 -3.0311 -3.0311 -2.0743 -2.0743 -2.0704 -2.0704 -1.7905 -1.7905 -1.7896 -1.7896 -1.3765 -1.3765 -1.3748 -1.3748 -1.0686 -1.0686 -1.0675 -1.0675 -0.7433 -0.7433 -0.7351 -0.7351 -0.6808 -0.6808 -0.6808 -0.6808 0.1526 0.1526 0.1740 0.1740 0.7175 0.7175 0.7432 0.7432 1.0502 1.0502 1.1080 1.1080 1.2702 1.2702 1.2740 1.2740 1.6559 1.6559 1.6754 1.6754 2.6419 2.6419 2.6423 2.6423 2.6980 2.6980 2.7036 2.7036 6.4945 6.4945 6.4996 6.4996 6.6368 6.6368 6.6409 6.6409 6.8693 6.8693 6.8722 6.8722 7.1522 7.1523 7.1593 7.1594 7.4275 7.4280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8529 0.8529 0.8485 0.8485 0.0857 0.0857 0.0584 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2832 0.0000 ( 10216 PWs) bands (ev): -17.6484 -17.6484 -17.6484 -17.6484 -17.6078 -17.6078 -17.6078 -17.6078 -15.8300 -15.8300 -15.8300 -15.8300 -15.7373 -15.7373 -15.7373 -15.7373 -15.2500 -15.2500 -15.2500 -15.2500 -15.1357 -15.1357 -15.1357 -15.1357 -9.1122 -9.1122 -9.1122 -9.1122 -9.0381 -9.0381 -9.0381 -9.0381 -5.5875 -5.5875 -5.5875 -5.5875 -4.6830 -4.6830 -4.6830 -4.6830 -4.1012 -4.1012 -4.1012 -4.1012 -3.8064 -3.8064 -3.8064 -3.8064 -3.5753 -3.5753 -3.5753 -3.5753 -3.4588 -3.4588 -3.4588 -3.4588 -3.2684 -3.2684 -3.2684 -3.2684 -3.1874 -3.1874 -3.1874 -3.1874 -2.0595 -2.0595 -2.0595 -2.0595 -1.5865 -1.5865 -1.5865 -1.5865 -1.4373 -1.4373 -1.4373 -1.4373 -1.2921 -1.2921 -1.2921 -1.2921 -1.0003 -1.0003 -1.0003 -1.0003 -0.5192 -0.5192 -0.5192 -0.5192 0.1585 0.1585 0.1585 0.1585 0.8226 0.8226 0.8226 0.8226 0.9870 0.9870 0.9870 0.9870 1.0703 1.0703 1.0703 1.0703 1.7822 1.7822 1.7822 1.7822 2.6573 2.6573 2.6573 2.6573 2.6956 2.6956 2.6956 2.6956 6.5734 6.5734 6.5734 6.5734 6.8312 6.8312 6.8312 6.8312 6.9614 6.9614 6.9614 6.9614 6.9706 6.9706 6.9706 6.9706 7.5994 7.5994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6514 0.6514 0.6514 0.6514 0.1005 0.1005 0.1005 0.1005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2832 0.2730 ( 10216 PWs) bands (ev): -17.6376 -17.6376 -17.6375 -17.6375 -17.6129 -17.6129 -17.6127 -17.6127 -15.8639 -15.8639 -15.8638 -15.8638 -15.7623 -15.7623 -15.7623 -15.7623 -15.2065 -15.2065 -15.2063 -15.2063 -15.1179 -15.1179 -15.1179 -15.1179 -9.1205 -9.1205 -9.1203 -9.1203 -9.0670 -9.0670 -9.0669 -9.0669 -5.4899 -5.4899 -5.4892 -5.4892 -4.5574 -4.5574 -4.5564 -4.5564 -4.0607 -4.0607 -4.0594 -4.0594 -3.9486 -3.9486 -3.9478 -3.9478 -3.6951 -3.6951 -3.6947 -3.6947 -3.5252 -3.5252 -3.5250 -3.5250 -3.3287 -3.3287 -3.3252 -3.3252 -3.1052 -3.1052 -3.1051 -3.1051 -2.0369 -2.0369 -2.0342 -2.0342 -1.8339 -1.8339 -1.8322 -1.8322 -1.4760 -1.4760 -1.4756 -1.4756 -1.1215 -1.1215 -1.1199 -1.1199 -0.9992 -0.9992 -0.9988 -0.9988 -0.3664 -0.3664 -0.3644 -0.3644 0.3046 0.3046 0.3184 0.3184 0.5886 0.5886 0.5952 0.5952 1.0049 1.0049 1.0255 1.0255 1.4003 1.4003 1.4085 1.4085 1.6124 1.6124 1.6272 1.6272 2.6386 2.6386 2.6410 2.6410 2.6705 2.6705 2.6716 2.6716 6.4840 6.4840 6.4879 6.4879 6.6088 6.6088 6.6093 6.6093 7.0182 7.0182 7.0183 7.0184 7.1981 7.1984 7.2025 7.2030 7.3617 7.3625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8803 0.8803 0.8607 0.8607 0.4133 0.4133 0.3948 0.3948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.6658 ev ! total energy = -545.25632630 Ry Harris-Foulkes estimate = -545.25632631 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -325.90531263 Ry hartree contribution = 221.53884757 Ry xc contribution = -188.21219532 Ry ewald contribution = -252.67394020 Ry smearing contrib. (-TS) = -0.00372573 Ry convergence has been achieved in 14 iterations Writing output data file NixC2N3x2.save init_run : 8.60s CPU 4.85s WALL ( 1 calls) electrons : 174.76s CPU 106.62s WALL ( 1 calls) Called by init_run: wfcinit : 7.01s CPU 3.81s WALL ( 1 calls) potinit : 0.19s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 136.10s CPU 85.50s WALL ( 14 calls) sum_band : 33.03s CPU 17.60s WALL ( 14 calls) v_of_rho : 0.33s CPU 0.18s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.32s CPU 0.16s WALL ( 15 calls) newd : 5.10s CPU 3.22s WALL ( 15 calls) mix_rho : 0.26s CPU 0.13s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.35s WALL ( 348 calls) cegterg : 130.23s CPU 82.41s WALL ( 168 calls) Called by sum_band: sum_band:bec : 2.80s CPU 1.40s WALL ( 168 calls) addusdens : 3.02s CPU 2.04s WALL ( 14 calls) Called by *egterg: h_psi : 91.39s CPU 51.99s WALL ( 616 calls) s_psi : 9.75s CPU 6.01s WALL ( 616 calls) g_psi : 0.16s CPU 0.11s WALL ( 436 calls) cdiaghg : 16.66s CPU 14.92s WALL ( 604 calls) cegterg:over : 4.18s CPU 3.76s WALL ( 436 calls) cegterg:upda : 5.27s CPU 3.44s WALL ( 436 calls) cegterg:last : 1.32s CPU 1.29s WALL ( 168 calls) cdiaghg:chol : 0.98s CPU 0.91s WALL ( 604 calls) cdiaghg:inve : 0.76s CPU 0.66s WALL ( 604 calls) cdiaghg:para : 1.27s CPU 1.19s WALL ( 1208 calls) Called by h_psi: h_psi:vloc : 68.21s CPU 38.16s WALL ( 616 calls) h_psi:vnl : 22.66s CPU 13.56s WALL ( 616 calls) add_vuspsi : 11.19s CPU 6.73s WALL ( 616 calls) General routines calbec : 17.41s CPU 9.84s WALL ( 784 calls) fft : 0.98s CPU 0.51s WALL ( 449 calls) ffts : 0.10s CPU 0.06s WALL ( 116 calls) fftw : 79.73s CPU 43.77s WALL ( 263808 calls) interpolate : 0.26s CPU 0.14s WALL ( 116 calls) Parallel routines fft_scatter : 35.68s CPU 20.24s WALL ( 264373 calls) PWSCF : 3m 7.83s CPU 1m57.57s WALL This run was terminated on: 18:53:24 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=