Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:42:11 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 77 48 13 2691 1315 198 Max 78 49 14 2695 1344 203 Sum 2779 1735 499 96917 47831 7239 bravais-lattice index = 14 lattice parameter (alat) = 11.2244 a.u. unit-cell volume = 999.9410 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 11.224400 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 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 F 7.00 18.99840 F( 1.00) Al 3.00 26.98150 Al( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 96917 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 47831 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 336, 72) NL pseudopotentials 0.41 Mb ( 168, 160) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2692) G-vector shells 0.00 Mb ( 616) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 336, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.35 Mb ( 160, 2, 72) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 59.99772, renormalised to 60.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 13.0 secs total energy = -123.98977221 Ry Harris-Foulkes estimate = -147.63289179 Ry estimated scf accuracy < 30.67302948 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 21.4 secs total energy = -126.24884769 Ry Harris-Foulkes estimate = -148.56937621 Ry estimated scf accuracy < 48.27769261 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 30.0 secs total energy = -130.65382625 Ry Harris-Foulkes estimate = -134.99321241 Ry estimated scf accuracy < 10.45254731 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 36.1 secs total energy = -132.63733330 Ry Harris-Foulkes estimate = -136.78570667 Ry estimated scf accuracy < 18.45512156 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 41.8 secs total energy = -133.44958701 Ry Harris-Foulkes estimate = -133.87283106 Ry estimated scf accuracy < 2.37814393 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 8.4 total cpu time spent up to now is 50.1 secs total energy = -135.51378689 Ry Harris-Foulkes estimate = -136.84928159 Ry estimated scf accuracy < 12.81238145 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 2.2 total cpu time spent up to now is 56.0 secs total energy = -134.75688474 Ry Harris-Foulkes estimate = -135.67073213 Ry estimated scf accuracy < 6.81951815 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 1.0 total cpu time spent up to now is 60.9 secs total energy = -135.23982094 Ry Harris-Foulkes estimate = -135.02049499 Ry estimated scf accuracy < 1.90415738 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 1.1 total cpu time spent up to now is 65.7 secs total energy = -134.87213127 Ry Harris-Foulkes estimate = -135.32069342 Ry estimated scf accuracy < 4.61880591 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 1.0 total cpu time spent up to now is 70.5 secs total energy = -134.71316065 Ry Harris-Foulkes estimate = -134.97286042 Ry estimated scf accuracy < 1.44164074 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 1.0 total cpu time spent up to now is 75.3 secs total energy = -134.73151022 Ry Harris-Foulkes estimate = -135.14411368 Ry estimated scf accuracy < 8.42647823 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 1.0 total cpu time spent up to now is 80.1 secs total energy = -134.82357707 Ry Harris-Foulkes estimate = -134.86809504 Ry estimated scf accuracy < 1.04021333 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 1.0 total cpu time spent up to now is 84.9 secs total energy = -134.87254489 Ry Harris-Foulkes estimate = -134.87414858 Ry estimated scf accuracy < 3.73886269 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 1.0 total cpu time spent up to now is 89.6 secs total energy = -134.91054286 Ry Harris-Foulkes estimate = -134.87293086 Ry estimated scf accuracy < 3.52608239 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 1.0 total cpu time spent up to now is 94.4 secs total energy = -134.84921042 Ry Harris-Foulkes estimate = -134.92395249 Ry estimated scf accuracy < 7.75989430 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 1.0 total cpu time spent up to now is 99.2 secs total energy = -134.86466751 Ry Harris-Foulkes estimate = -134.86395033 Ry estimated scf accuracy < 1.75704272 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 1.0 total cpu time spent up to now is 104.0 secs total energy = -134.84869947 Ry Harris-Foulkes estimate = -134.86494623 Ry estimated scf accuracy < 1.91156886 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 1.0 total cpu time spent up to now is 108.8 secs total energy = -134.85735677 Ry Harris-Foulkes estimate = -134.85701237 Ry estimated scf accuracy < 0.08167475 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 2.0 total cpu time spent up to now is 113.9 secs total energy = -134.86023905 Ry Harris-Foulkes estimate = -134.86042320 Ry estimated scf accuracy < 0.67791279 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 1.0 total cpu time spent up to now is 118.6 secs total energy = -134.85159061 Ry Harris-Foulkes estimate = -134.86136437 Ry estimated scf accuracy < 1.10095359 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 1.0 total cpu time spent up to now is 123.4 secs total energy = -134.85554760 Ry Harris-Foulkes estimate = -134.85551571 Ry estimated scf accuracy < 0.03121792 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-05, avg # of iterations = 2.2 total cpu time spent up to now is 128.5 secs total energy = -134.85542668 Ry Harris-Foulkes estimate = -134.85567895 Ry estimated scf accuracy < 0.03326575 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-05, avg # of iterations = 1.0 total cpu time spent up to now is 133.3 secs total energy = -134.85546551 Ry Harris-Foulkes estimate = -134.85553129 Ry estimated scf accuracy < 0.00618264 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 1.8 total cpu time spent up to now is 138.3 secs total energy = -134.85573286 Ry Harris-Foulkes estimate = -134.85573324 Ry estimated scf accuracy < 0.00017099 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-07, avg # of iterations = 3.3 total cpu time spent up to now is 143.5 secs total energy = -134.85574091 Ry Harris-Foulkes estimate = -134.85574223 Ry estimated scf accuracy < 0.00009263 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 1.0 total cpu time spent up to now is 148.3 secs total energy = -134.85573971 Ry Harris-Foulkes estimate = -134.85574128 Ry estimated scf accuracy < 0.00005045 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-08, avg # of iterations = 1.1 total cpu time spent up to now is 153.1 secs total energy = -134.85574047 Ry Harris-Foulkes estimate = -134.85574055 Ry estimated scf accuracy < 0.00000355 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-09, avg # of iterations = 3.4 total cpu time spent up to now is 158.6 secs total energy = -134.85574061 Ry Harris-Foulkes estimate = -134.85574067 Ry estimated scf accuracy < 0.00000149 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 1.0 total cpu time spent up to now is 163.4 secs total energy = -134.85574061 Ry Harris-Foulkes estimate = -134.85574063 Ry estimated scf accuracy < 0.00000128 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 168.1 secs total energy = -134.85574062 Ry Harris-Foulkes estimate = -134.85574062 Ry estimated scf accuracy < 0.00000006 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-11, avg # of iterations = 4.1 total cpu time spent up to now is 173.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5961 PWs) bands (ev): -186.9020-186.9020-185.4943-185.4943-185.3768-185.3768-185.3768-185.3768 -101.4032-101.4032-101.4032-101.4032-101.3400-101.3400 -64.4556 -64.4556 -55.9184 -55.9184 -55.8820 -55.8820 -55.8820 -55.8820 -44.3178 -44.3178 -44.3178 -44.3178 -44.2487 -44.2487 -42.2928 -42.2928 -42.2928 -42.2928 -19.2162 -19.2162 -19.1151 -19.1151 -19.1151 -19.1151 -8.5822 -8.5822 -8.2653 -8.2653 -1.3652 -1.3652 2.1550 2.1550 2.1639 2.1639 2.1639 2.1639 2.6198 2.6198 2.6343 2.6343 2.6343 2.6343 3.0724 3.0724 3.1006 3.1006 3.1006 3.1006 3.1117 3.1117 3.1215 3.1215 3.1215 3.1215 3.5174 3.5174 4.9163 4.9163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8682 0.8682 0.4536 0.4536 0.4535 0.4535 0.2682 0.2682 0.1516 0.1516 0.1515 0.1515 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 5976 PWs) bands (ev): -186.9001-186.9001-185.4829-185.4829-185.3758-185.3758-185.3478-185.3478 -101.3994-101.3994-101.3983-101.3983-101.3356-101.3356 -64.4579 -64.4579 -55.9194 -55.9194 -55.8845 -55.8845 -55.8813 -55.8813 -44.3202 -44.3202 -44.3181 -44.3181 -44.2500 -44.2500 -42.2952 -42.2952 -42.2951 -42.2951 -19.2157 -19.2157 -19.1233 -19.1233 -19.0993 -19.0993 -8.5573 -8.5573 -8.2851 -8.2851 -1.3096 -1.3096 1.6852 1.6852 2.0909 2.0909 2.0974 2.0974 2.4549 2.4549 2.7101 2.7101 2.7205 2.7205 3.0492 3.0492 3.0606 3.0606 3.0625 3.0682 3.0715 3.0715 3.0966 3.0966 3.1044 3.1102 4.2958 4.2958 5.1333 5.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9731 0.9731 0.9400 0.9400 0.9318 0.8999 0.8758 0.8758 0.5257 0.5257 0.3846 0.2911 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 5978 PWs) bands (ev): -186.8981-186.8981-185.4642-185.4642-185.3549-185.3549-185.3343-185.3343 -101.3929-101.3929-101.3924-101.3924-101.3294-101.3294 -64.4754 -64.4754 -55.9190 -55.9190 -55.8835 -55.8835 -55.8820 -55.8820 -44.3178 -44.3178 -44.3140 -44.3140 -44.2467 -44.2467 -42.2952 -42.2952 -42.2952 -42.2952 -19.2129 -19.2129 -19.1177 -19.1177 -19.1023 -19.1023 -8.5067 -8.5067 -8.3274 -8.3274 -1.1948 -1.1948 0.9948 0.9948 2.0945 2.0945 2.1020 2.1021 2.5191 2.5191 2.5271 2.5272 2.5396 2.5396 3.0715 3.0715 3.0995 3.0995 3.0998 3.1002 3.2236 3.2236 3.2333 3.2339 3.2359 3.2359 4.5532 4.5532 4.8346 4.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8753 0.8753 0.4726 0.4726 0.4686 0.4604 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 5976 PWs) bands (ev): -186.9001-186.9001-185.4829-185.4829-185.3758-185.3758-185.3478-185.3478 -101.3994-101.3994-101.3983-101.3983-101.3356-101.3356 -64.4579 -64.4579 -55.9194 -55.9194 -55.8845 -55.8845 -55.8813 -55.8813 -44.3202 -44.3202 -44.3181 -44.3181 -44.2500 -44.2500 -42.2952 -42.2952 -42.2951 -42.2951 -19.2157 -19.2157 -19.1233 -19.1233 -19.0993 -19.0993 -8.5573 -8.5573 -8.2851 -8.2851 -1.3096 -1.3096 1.6851 1.6851 2.0909 2.0909 2.0974 2.0974 2.4549 2.4549 2.7101 2.7101 2.7205 2.7205 3.0492 3.0492 3.0606 3.0606 3.0625 3.0682 3.0715 3.0715 3.0966 3.0966 3.1044 3.1102 4.2958 4.2958 5.1333 5.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9731 0.9731 0.9400 0.9400 0.9317 0.8999 0.8758 0.8758 0.5256 0.5256 0.3846 0.2910 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 5958 PWs) bands (ev): -186.9002-186.9002-185.4571-185.4571-185.3404-185.3404-185.3396-185.3396 -101.3964-101.3964-101.3918-101.3918-101.3306-101.3306 -64.4616 -64.4616 -55.9158 -55.9158 -55.8805 -55.8805 -55.8783 -55.8783 -44.3151 -44.3151 -44.3145 -44.3145 -44.2457 -44.2457 -42.2943 -42.2943 -42.2934 -42.2934 -19.1989 -19.1989 -19.0985 -19.0985 -19.0976 -19.0976 -8.5485 -8.5485 -8.2924 -8.2924 -1.2728 -1.2728 1.7746 1.7746 1.7873 1.7873 1.7894 1.7894 2.3968 2.3968 2.8439 2.8439 2.8736 2.8736 2.8764 2.8764 3.0810 3.0810 3.1078 3.1078 3.1101 3.1101 3.3271 3.3271 3.3289 3.3289 4.3031 4.3031 5.0782 5.0782 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 0.7771 0.7771 0.3280 0.3280 0.2926 0.2925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 5995 PWs) bands (ev): -186.9050-186.9050-185.4785-185.4785-185.3656-185.3656-185.3553-185.3553 -101.3993-101.3993-101.3940-101.3940-101.3331-101.3331 -64.4687 -64.4687 -55.9225 -55.9225 -55.8874 -55.8874 -55.8847 -55.8847 -44.3198 -44.3198 -44.3171 -44.3171 -44.2493 -44.2493 -42.2967 -42.2967 -42.2966 -42.2966 -19.2208 -19.2208 -19.1231 -19.1231 -19.1151 -19.1151 -8.5028 -8.5028 -8.3309 -8.3309 -1.1289 -1.1288 0.8771 0.8772 1.6955 1.6955 1.9107 1.9120 2.4159 2.4181 2.8870 2.8875 2.9458 2.9487 3.0613 3.0615 3.0866 3.0870 3.0923 3.0933 3.1347 3.1363 3.3358 3.3407 3.3978 3.3981 4.5101 4.5116 4.8259 4.8296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9373 0.9363 0.6990 0.6922 0.6037 0.5861 0.0635 0.0567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 5940 PWs) bands (ev): -186.8834-186.8834-185.4434-185.4433-185.3351-185.3351-185.3121-185.3120 -101.3894-101.3894-101.3864-101.3864-101.3245-101.3245 -64.4631 -64.4631 -55.9141 -55.9141 -55.8786 -55.8786 -55.8770 -55.8770 -44.3155 -44.3155 -44.3110 -44.3110 -44.2440 -44.2440 -42.2932 -42.2932 -42.2928 -42.2928 -19.1896 -19.1896 -19.0949 -19.0949 -19.0792 -19.0792 -8.4786 -8.4786 -8.3523 -8.3523 -1.0642 -1.0641 0.5889 0.5892 1.8689 1.8689 1.9836 1.9837 2.3757 2.3770 2.7528 2.7530 2.9719 2.9752 3.0794 3.0809 3.1068 3.1068 3.1130 3.1132 3.1664 3.1721 3.2615 3.2620 3.3790 3.3792 4.6219 4.6239 4.8206 4.8261 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 0.9999 0.9999 0.7977 0.7784 0.3447 0.3438 0.2493 0.2471 0.0065 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 5971 PWs) bands (ev): -186.8912-186.8912-185.4690-185.4690-185.3586-185.3586-185.3410-185.3410 -101.3939-101.3939-101.3927-101.3927-101.3300-101.3300 -64.4689 -64.4689 -55.9192 -55.9192 -55.8846 -55.8846 -55.8805 -55.8805 -44.3181 -44.3181 -44.3168 -44.3168 -44.2483 -44.2483 -42.2959 -42.2959 -42.2940 -42.2940 -19.2112 -19.2112 -19.1147 -19.1147 -19.1020 -19.1020 -8.5219 -8.5219 -8.3144 -8.3144 -1.2084 -1.2083 1.1035 1.1039 1.9253 1.9273 2.1895 2.1897 2.2287 2.2321 2.6472 2.6477 2.9718 2.9722 3.0135 3.0145 3.0688 3.0691 3.0943 3.0952 3.0990 3.0992 3.1933 3.1946 3.3637 3.3663 4.4880 4.4888 4.9555 4.9606 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 0.9999 0.9999 0.9980 0.9978 0.8956 0.8934 0.5690 0.5528 0.4816 0.4783 0.0009 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 5978 PWs) bands (ev): -186.8981-186.8981-185.4642-185.4642-185.3549-185.3549-185.3343-185.3343 -101.3929-101.3929-101.3924-101.3924-101.3294-101.3294 -64.4754 -64.4754 -55.9190 -55.9190 -55.8835 -55.8835 -55.8819 -55.8819 -44.3178 -44.3178 -44.3140 -44.3140 -44.2467 -44.2467 -42.2952 -42.2952 -42.2952 -42.2952 -19.2129 -19.2129 -19.1177 -19.1177 -19.1023 -19.1023 -8.5067 -8.5067 -8.3274 -8.3274 -1.1948 -1.1948 0.9947 0.9947 2.0945 2.0945 2.1020 2.1021 2.5191 2.5191 2.5271 2.5272 2.5397 2.5397 3.0715 3.0715 3.0995 3.0995 3.0998 3.1002 3.2236 3.2236 3.2333 3.2339 3.2359 3.2359 4.5532 4.5532 4.8346 4.8346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8753 0.8753 0.4726 0.4726 0.4686 0.4604 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 5995 PWs) bands (ev): -186.9050-186.9050-185.4785-185.4785-185.3656-185.3656-185.3553-185.3553 -101.3993-101.3993-101.3940-101.3940-101.3331-101.3331 -64.4687 -64.4687 -55.9225 -55.9225 -55.8874 -55.8874 -55.8847 -55.8847 -44.3198 -44.3198 -44.3171 -44.3171 -44.2493 -44.2493 -42.2967 -42.2967 -42.2966 -42.2966 -19.2208 -19.2208 -19.1231 -19.1231 -19.1151 -19.1151 -8.5028 -8.5028 -8.3309 -8.3309 -1.1289 -1.1288 0.8771 0.8772 1.6955 1.6955 1.9107 1.9120 2.4159 2.4181 2.8870 2.8875 2.9458 2.9487 3.0613 3.0615 3.0866 3.0870 3.0923 3.0933 3.1347 3.1363 3.3358 3.3407 3.3978 3.3981 4.5101 4.5116 4.8259 4.8296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9373 0.9363 0.6990 0.6922 0.6037 0.5861 0.0635 0.0567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 5986 PWs) bands (ev): -186.8959-186.8959-185.4704-185.4704-185.3556-185.3556-185.3501-185.3501 -101.3952-101.3952-101.3892-101.3892-101.3285-101.3285 -64.4678 -64.4678 -55.9237 -55.9237 -55.8884 -55.8884 -55.8862 -55.8862 -44.3178 -44.3178 -44.3174 -44.3174 -44.2485 -44.2485 -42.2968 -42.2968 -42.2948 -42.2948 -19.2148 -19.2148 -19.1177 -19.1177 -19.1082 -19.1082 -8.4685 -8.4685 -8.3618 -8.3618 -0.9327 -0.9327 0.4866 0.4866 1.4686 1.4686 1.4704 1.4704 2.7758 2.7758 3.0283 3.0283 3.0367 3.0367 3.0649 3.0649 3.0944 3.0944 3.1085 3.1085 3.2317 3.2317 3.5618 3.5618 3.5636 3.5636 4.4944 4.4944 4.6734 4.6734 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 0.9941 0.9941 0.9891 0.9891 0.9197 0.9197 0.5667 0.5667 0.3162 0.3162 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 5942 PWs) bands (ev): -186.8842-186.8842-185.4423-185.4423-185.3316-185.3316-185.3142-185.3142 -101.3926-101.3926-101.3827-101.3827-101.3233-101.3233 -64.4569 -64.4569 -55.9157 -55.9157 -55.8805 -55.8805 -55.8781 -55.8781 -44.3140 -44.3140 -44.3129 -44.3129 -44.2443 -44.2443 -42.2948 -42.2948 -42.2926 -42.2926 -19.1882 -19.1882 -19.0945 -19.0945 -19.0740 -19.0740 -8.4426 -8.4426 -8.3859 -8.3859 -0.8497 -0.8495 0.2125 0.2127 1.5350 1.5350 1.7024 1.7027 2.5920 2.5928 3.0082 3.0087 3.0546 3.0550 3.0780 3.0825 3.1016 3.1032 3.1133 3.1143 3.3078 3.3094 3.4751 3.4753 3.4782 3.4831 4.6286 4.6319 4.6975 4.7004 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 0.9986 0.9986 0.9605 0.9595 0.8135 0.7582 0.4349 0.4058 0.2459 0.2321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 5940 PWs) bands (ev): -186.8834-186.8834-185.4434-185.4433-185.3351-185.3351-185.3121-185.3120 -101.3894-101.3894-101.3864-101.3864-101.3245-101.3245 -64.4631 -64.4631 -55.9141 -55.9141 -55.8786 -55.8786 -55.8770 -55.8770 -44.3155 -44.3155 -44.3110 -44.3110 -44.2440 -44.2440 -42.2932 -42.2932 -42.2928 -42.2928 -19.1896 -19.1896 -19.0949 -19.0949 -19.0792 -19.0792 -8.4786 -8.4786 -8.3523 -8.3523 -1.0642 -1.0641 0.5889 0.5892 1.8689 1.8689 1.9836 1.9837 2.3757 2.3770 2.7528 2.7530 2.9719 2.9752 3.0794 3.0809 3.1068 3.1068 3.1130 3.1132 3.1664 3.1721 3.2615 3.2620 3.3791 3.3792 4.6219 4.6239 4.8206 4.8261 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 0.9999 0.9999 0.7977 0.7784 0.3447 0.3438 0.2493 0.2470 0.0065 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 5995 PWs) bands (ev): -186.9050-186.9050-185.4785-185.4785-185.3656-185.3656-185.3553-185.3553 -101.3993-101.3993-101.3940-101.3940-101.3331-101.3331 -64.4687 -64.4687 -55.9225 -55.9225 -55.8874 -55.8874 -55.8847 -55.8847 -44.3198 -44.3198 -44.3171 -44.3171 -44.2493 -44.2493 -42.2967 -42.2967 -42.2966 -42.2966 -19.2208 -19.2208 -19.1231 -19.1231 -19.1151 -19.1151 -8.5028 -8.5028 -8.3309 -8.3309 -1.1289 -1.1288 0.8771 0.8772 1.6955 1.6955 1.9107 1.9120 2.4159 2.4181 2.8870 2.8875 2.9458 2.9487 3.0613 3.0615 3.0866 3.0870 3.0923 3.0933 3.1347 3.1363 3.3358 3.3407 3.3978 3.3981 4.5101 4.5116 4.8259 4.8296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9373 0.9363 0.6991 0.6922 0.6037 0.5860 0.0635 0.0567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5971 PWs) bands (ev): -186.8912-186.8912-185.4690-185.4690-185.3586-185.3586-185.3410-185.3410 -101.3939-101.3939-101.3927-101.3927-101.3300-101.3300 -64.4689 -64.4689 -55.9192 -55.9192 -55.8846 -55.8846 -55.8805 -55.8805 -44.3181 -44.3181 -44.3168 -44.3168 -44.2483 -44.2483 -42.2959 -42.2959 -42.2940 -42.2940 -19.2112 -19.2112 -19.1147 -19.1147 -19.1020 -19.1020 -8.5219 -8.5219 -8.3144 -8.3144 -1.2084 -1.2083 1.1035 1.1039 1.9253 1.9273 2.1895 2.1897 2.2287 2.2321 2.6472 2.6477 2.9719 2.9722 3.0135 3.0145 3.0688 3.0691 3.0943 3.0952 3.0990 3.0992 3.1933 3.1946 3.3637 3.3663 4.4879 4.4888 4.9555 4.9606 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 0.9999 0.9999 0.9980 0.9978 0.8956 0.8934 0.5690 0.5528 0.4816 0.4783 0.0009 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 5977 PWs) bands (ev): -186.8963-186.8963-185.4650-185.4650-185.3516-185.3516-185.3428-185.3428 -101.3974-101.3974-101.3883-101.3883-101.3286-101.3286 -64.4674 -64.4674 -55.9206 -55.9206 -55.8853 -55.8853 -55.8833 -55.8833 -44.3190 -44.3190 -44.3150 -44.3150 -44.2477 -44.2477 -42.2956 -42.2956 -42.2947 -42.2947 -19.2111 -19.2111 -19.1149 -19.1149 -19.1024 -19.1024 -8.4599 -8.4599 -8.3695 -8.3695 -0.9389 -0.9387 0.3256 0.3259 1.7626 1.7652 1.8418 1.8442 2.2919 2.2938 2.9554 2.9577 3.0542 3.0603 3.0812 3.0861 3.0931 3.0938 3.1437 3.1485 3.2484 3.2509 3.3092 3.3099 3.4807 3.4877 4.6145 4.6173 4.7578 4.7626 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 0.9616 0.9414 0.7746 0.7062 0.5899 0.5766 0.0336 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 5940 PWs) bands (ev): -186.8834-186.8834-185.4434-185.4433-185.3351-185.3351-185.3121-185.3120 -101.3894-101.3894-101.3864-101.3864-101.3245-101.3245 -64.4631 -64.4631 -55.9141 -55.9141 -55.8786 -55.8786 -55.8770 -55.8770 -44.3155 -44.3155 -44.3110 -44.3110 -44.2440 -44.2440 -42.2932 -42.2932 -42.2928 -42.2928 -19.1896 -19.1896 -19.0949 -19.0949 -19.0792 -19.0792 -8.4786 -8.4786 -8.3523 -8.3523 -1.0642 -1.0641 0.5889 0.5892 1.8689 1.8689 1.9836 1.9837 2.3757 2.3770 2.7528 2.7530 2.9719 2.9752 3.0794 3.0809 3.1068 3.1068 3.1130 3.1132 3.1664 3.1721 3.2615 3.2620 3.3790 3.3792 4.6219 4.6239 4.8206 4.8261 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 0.9999 0.9999 0.7977 0.7784 0.3447 0.3438 0.2493 0.2470 0.0065 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 5977 PWs) bands (ev): -186.8963-186.8963-185.4650-185.4650-185.3516-185.3516-185.3428-185.3428 -101.3974-101.3974-101.3883-101.3883-101.3286-101.3286 -64.4674 -64.4674 -55.9206 -55.9206 -55.8853 -55.8853 -55.8833 -55.8833 -44.3190 -44.3190 -44.3150 -44.3150 -44.2477 -44.2477 -42.2956 -42.2956 -42.2947 -42.2947 -19.2111 -19.2111 -19.1149 -19.1149 -19.1024 -19.1024 -8.4599 -8.4599 -8.3695 -8.3695 -0.9389 -0.9387 0.3256 0.3259 1.7626 1.7652 1.8418 1.8442 2.2919 2.2938 2.9554 2.9577 3.0542 3.0603 3.0812 3.0861 3.0931 3.0938 3.1437 3.1485 3.2484 3.2509 3.3092 3.3099 3.4807 3.4877 4.6145 4.6173 4.7578 4.7626 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 0.9616 0.9414 0.7746 0.7062 0.5899 0.5766 0.0336 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 5942 PWs) bands (ev): -186.8842-186.8842-185.4423-185.4423-185.3316-185.3316-185.3142-185.3142 -101.3926-101.3926-101.3827-101.3827-101.3233-101.3233 -64.4569 -64.4569 -55.9157 -55.9157 -55.8805 -55.8805 -55.8781 -55.8781 -44.3140 -44.3140 -44.3129 -44.3129 -44.2443 -44.2443 -42.2948 -42.2948 -42.2926 -42.2926 -19.1882 -19.1882 -19.0945 -19.0945 -19.0740 -19.0740 -8.4426 -8.4426 -8.3859 -8.3859 -0.8497 -0.8495 0.2125 0.2127 1.5350 1.5350 1.7024 1.7027 2.5920 2.5928 3.0082 3.0087 3.0546 3.0550 3.0780 3.0825 3.1016 3.1032 3.1133 3.1143 3.3078 3.3094 3.4751 3.4753 3.4782 3.4831 4.6286 4.6319 4.6975 4.7004 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 0.9986 0.9986 0.9605 0.9595 0.8135 0.7582 0.4349 0.4058 0.2459 0.2321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.0980 ev ! total energy = -134.85574062 Ry Harris-Foulkes estimate = -134.85574063 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1839.07170832 Ry hartree contribution = 871.55102727 Ry xc contribution = -105.70988968 Ry ewald contribution = 938.37839147 Ry smearing contrib. (-TS) = -0.00356136 Ry convergence has been achieved in 31 iterations Writing output data file AlxNF2x3.save init_run : 4.68s CPU 2.50s WALL ( 1 calls) electrons : 318.79s CPU 169.58s WALL ( 1 calls) Called by init_run: wfcinit : 3.79s CPU 1.97s WALL ( 1 calls) potinit : 0.13s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 261.31s CPU 138.80s WALL ( 31 calls) sum_band : 51.43s CPU 27.21s WALL ( 31 calls) v_of_rho : 0.46s CPU 0.23s WALL ( 32 calls) v_h : 0.04s CPU 0.01s WALL ( 32 calls) v_xc : 0.42s CPU 0.21s WALL ( 32 calls) newd : 5.01s CPU 3.02s WALL ( 32 calls) mix_rho : 0.36s CPU 0.18s WALL ( 31 calls) Called by c_bands: init_us_2 : 0.89s CPU 0.44s WALL ( 1197 calls) cegterg : 255.67s CPU 135.91s WALL ( 589 calls) Called by sum_band: sum_band:bec : 4.06s CPU 2.04s WALL ( 589 calls) addusdens : 2.98s CPU 1.95s WALL ( 31 calls) Called by *egterg: h_psi : 187.67s CPU 98.41s WALL ( 1916 calls) s_psi : 8.59s CPU 4.36s WALL ( 1916 calls) g_psi : 0.23s CPU 0.11s WALL ( 1308 calls) cdiaghg : 40.19s CPU 22.90s WALL ( 1897 calls) cegterg:over : 7.82s CPU 4.09s WALL ( 1308 calls) cegterg:upda : 5.20s CPU 2.84s WALL ( 1308 calls) cegterg:last : 2.10s CPU 1.21s WALL ( 589 calls) cdiaghg:chol : 2.26s CPU 1.31s WALL ( 1897 calls) cdiaghg:inve : 1.32s CPU 0.80s WALL ( 1897 calls) cdiaghg:para : 2.45s CPU 1.45s WALL ( 3794 calls) Called by h_psi: h_psi:vloc : 169.14s CPU 88.78s WALL ( 1916 calls) h_psi:vnl : 18.06s CPU 9.36s WALL ( 1916 calls) add_vuspsi : 9.41s CPU 4.85s WALL ( 1916 calls) General routines calbec : 12.30s CPU 6.43s WALL ( 2505 calls) fft : 0.99s CPU 0.52s WALL ( 976 calls) ffts : 0.17s CPU 0.10s WALL ( 252 calls) fftw : 195.49s CPU 102.53s WALL ( 471500 calls) interpolate : 0.40s CPU 0.22s WALL ( 252 calls) Parallel routines fft_scatter : 90.92s CPU 47.83s WALL ( 472728 calls) PWSCF : 5m26.61s CPU 2m56.32s WALL This run was terminated on: 5:45: 7 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=