Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:27:42 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), running on 36 processors 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 84 83 23 3034 3021 434 Max 85 84 25 3037 3029 436 Sum 3025 3013 835 109267 108907 15665 bravais-lattice index = 14 lattice parameter (alat) = 11.6787 a.u. unit-cell volume = 1126.3434 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 80.0000 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)= 11.678721 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) N 5.00 14.00670 N( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 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: 109267 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 108907 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 764, 76) NL pseudopotentials 1.45 Mb ( 382, 248) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3035) G-vector shells 0.00 Mb ( 646) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.54 Mb ( 764, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.58 Mb ( 248, 2, 76) 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 63.92094, renormalised to 64.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 97.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 13.4 secs total energy = -395.19878449 Ry Harris-Foulkes estimate = -398.33575777 Ry estimated scf accuracy < 4.02696807 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-03, avg # of iterations = 4.7 total cpu time spent up to now is 23.5 secs total energy = -394.67513012 Ry Harris-Foulkes estimate = -399.96488901 Ry estimated scf accuracy < 14.30305540 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-03, avg # of iterations = 3.1 total cpu time spent up to now is 31.9 secs total energy = -397.26133549 Ry Harris-Foulkes estimate = -397.37933191 Ry estimated scf accuracy < 0.29714139 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-04, avg # of iterations = 5.3 total cpu time spent up to now is 40.8 secs total energy = -397.27789294 Ry Harris-Foulkes estimate = -397.29744967 Ry estimated scf accuracy < 0.04492305 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-05, avg # of iterations = 4.1 total cpu time spent up to now is 50.2 secs total energy = -397.28999590 Ry Harris-Foulkes estimate = -397.29327862 Ry estimated scf accuracy < 0.00897503 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 2.7 total cpu time spent up to now is 57.8 secs total energy = -397.29122001 Ry Harris-Foulkes estimate = -397.29131902 Ry estimated scf accuracy < 0.00015211 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 4.6 total cpu time spent up to now is 68.8 secs total energy = -397.29134353 Ry Harris-Foulkes estimate = -397.29137985 Ry estimated scf accuracy < 0.00010123 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 2.1 total cpu time spent up to now is 75.8 secs total energy = -397.29135342 Ry Harris-Foulkes estimate = -397.29135502 Ry estimated scf accuracy < 0.00000649 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 83.5 secs total energy = -397.29135358 Ry Harris-Foulkes estimate = -397.29135438 Ry estimated scf accuracy < 0.00000159 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 3.1 total cpu time spent up to now is 92.2 secs total energy = -397.29135413 Ry Harris-Foulkes estimate = -397.29135422 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-10, avg # of iterations = 3.0 total cpu time spent up to now is 100.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13635 PWs) bands (ev): -45.6257 -45.6257 -45.6186 -45.6186 -23.4394 -23.4394 -23.3654 -23.3654 -21.4233 -21.4233 -21.4233 -21.4233 -21.3161 -21.3161 -21.3161 -21.3161 -12.3420 -12.3420 -11.9291 -11.9291 -4.5362 -4.5362 -3.7905 -3.7905 -3.6208 -3.6208 -3.6208 -3.6208 -1.2634 -1.2634 -0.6776 -0.6776 0.1047 0.1047 0.1047 0.1047 0.7615 0.7615 0.7615 0.7615 4.4672 4.4672 4.4672 4.4672 4.5085 4.5085 4.5713 4.5713 4.5713 4.5713 5.5390 5.5390 7.0032 7.0032 7.3034 7.3034 7.3034 7.3034 8.2081 8.2081 8.2167 8.2167 8.2167 8.2167 10.0700 10.0700 10.0700 10.0700 10.9152 10.9152 10.9152 10.9152 10.9169 10.9169 11.4478 11.4478 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 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 0.2449 ( 13632 PWs) bands (ev): -45.6252 -45.6252 -45.6191 -45.6191 -23.4345 -23.4345 -23.3709 -23.3709 -21.4255 -21.4255 -21.4131 -21.4131 -21.3261 -21.3261 -21.3139 -21.3139 -12.3128 -12.3128 -11.9586 -11.9586 -4.5069 -4.5069 -3.8044 -3.8044 -3.6695 -3.6695 -3.6193 -3.6193 -1.2593 -1.2593 -0.7439 -0.7439 0.0214 0.0214 0.2144 0.2144 0.8160 0.8160 0.8408 0.8408 4.5419 4.5419 4.5533 4.5533 4.5755 4.5755 4.6777 4.6777 4.7204 4.7204 5.4783 5.4783 6.7549 6.7549 6.9854 6.9854 7.0571 7.0571 7.7044 7.7044 7.7402 7.7402 8.2192 8.2192 10.3840 10.3840 10.4372 10.4372 11.4151 11.4151 11.4638 11.4638 11.6036 11.6036 12.0680 12.0680 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 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 0.4899 ( 13590 PWs) bands (ev): -45.6242 -45.6242 -45.6202 -45.6202 -23.4241 -23.4241 -23.3822 -23.3822 -21.4288 -21.4288 -21.3869 -21.3869 -21.3519 -21.3519 -21.3105 -21.3105 -12.2513 -12.2513 -12.0207 -12.0207 -4.4402 -4.4402 -3.8784 -3.8784 -3.7215 -3.7215 -3.6169 -3.6169 -1.2431 -1.2431 -0.8037 -0.8037 -0.0905 -0.0905 0.4577 0.4577 0.7465 0.7465 0.9508 0.9508 4.5801 4.5801 4.5898 4.5898 4.7773 4.7773 5.2031 5.2031 5.2557 5.2557 5.2615 5.2615 6.1814 6.1814 6.2731 6.2731 6.4727 6.4727 7.3742 7.3742 7.4609 7.4609 8.2279 8.2279 10.5516 10.5516 10.6147 10.6147 12.0969 12.0969 12.6862 12.6864 12.7282 12.7283 12.7292 12.7292 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 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 0.2309-0.0816 ( 13632 PWs) bands (ev): -45.6252 -45.6252 -45.6191 -45.6191 -23.4345 -23.4345 -23.3709 -23.3709 -21.4255 -21.4255 -21.4131 -21.4131 -21.3261 -21.3261 -21.3139 -21.3139 -12.3128 -12.3128 -11.9586 -11.9586 -4.5069 -4.5069 -3.8044 -3.8044 -3.6695 -3.6695 -3.6193 -3.6193 -1.2593 -1.2593 -0.7439 -0.7439 0.0214 0.0214 0.2144 0.2144 0.8160 0.8160 0.8408 0.8408 4.5419 4.5419 4.5533 4.5533 4.5755 4.5755 4.6777 4.6777 4.7204 4.7204 5.4783 5.4783 6.7549 6.7549 6.9854 6.9854 7.0571 7.0571 7.7044 7.7044 7.7402 7.7402 8.2192 8.2192 10.3840 10.3840 10.4372 10.4372 11.4151 11.4151 11.4638 11.4638 11.6036 11.6036 12.0680 12.0680 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 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 0.2309 0.1633 ( 13643 PWs) bands (ev): -45.6250 -45.6250 -45.6193 -45.6193 -23.4327 -23.4327 -23.3729 -23.3729 -21.4186 -21.4186 -21.4181 -21.4181 -21.3211 -21.3211 -21.3206 -21.3206 -12.3021 -12.3021 -11.9695 -11.9695 -4.4895 -4.4895 -3.8162 -3.8162 -3.6704 -3.6704 -3.6350 -3.6350 -1.2541 -1.2541 -0.7838 -0.7838 0.0590 0.0590 0.1941 0.1941 0.8421 0.8421 0.8723 0.8723 4.4550 4.4550 4.6463 4.6463 4.6602 4.6602 4.6827 4.6827 4.7346 4.7346 5.4787 5.4787 6.6573 6.6573 6.9551 6.9551 7.0756 7.0756 7.3796 7.3796 7.9442 7.9442 7.9471 7.9471 10.4346 10.4346 11.0173 11.0173 11.1359 11.1359 11.7443 11.7443 11.7599 11.7599 12.2259 12.2259 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 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 0.2309 0.4082 ( 13637 PWs) bands (ev): -45.6241 -45.6241 -45.6203 -45.6203 -23.4230 -23.4230 -23.3833 -23.3833 -21.4240 -21.4240 -21.3968 -21.3968 -21.3420 -21.3420 -21.3152 -21.3152 -12.2458 -12.2458 -12.0264 -12.0264 -4.4121 -4.4121 -3.9060 -3.9060 -3.7088 -3.7088 -3.6351 -3.6351 -1.2175 -1.2175 -0.8696 -0.8696 -0.0050 -0.0050 0.3522 0.3522 0.8087 0.8087 0.9718 0.9718 4.5307 4.5307 4.6884 4.6884 4.7815 4.7815 5.0176 5.0176 5.1366 5.1366 5.4183 5.4183 6.1295 6.1295 6.3504 6.3504 6.8277 6.8277 7.1345 7.1345 7.4950 7.4950 7.8943 7.8943 10.7888 10.7888 11.3925 11.3925 11.7528 11.7528 12.2524 12.2524 12.6186 12.6186 12.7570 12.7570 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 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 0.2309-0.5715 ( 13602 PWs) bands (ev): -45.6235 -45.6235 -45.6208 -45.6208 -23.4176 -23.4176 -23.3891 -23.3891 -21.4270 -21.4270 -21.3740 -21.3740 -21.3647 -21.3647 -21.3122 -21.3122 -12.2143 -12.2143 -12.0580 -12.0580 -4.3711 -4.3711 -3.9667 -3.9667 -3.7162 -3.7162 -3.6298 -3.6298 -1.1967 -1.1967 -0.8830 -0.8830 -0.0468 -0.0468 0.5077 0.5077 0.6687 0.6687 1.0158 1.0158 4.6185 4.6185 4.6765 4.6765 4.9723 4.9723 5.1010 5.1010 5.3985 5.3985 5.5217 5.5217 5.6500 5.6500 6.1197 6.1197 6.7596 6.7596 7.1286 7.1286 7.2019 7.2019 7.8873 7.8873 10.8785 10.8785 11.4057 11.4057 12.0895 12.0895 12.5360 12.5361 12.5948 12.5948 12.7177 12.7177 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 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 0.2309-0.3266 ( 13601 PWs) bands (ev): -45.6245 -45.6245 -45.6199 -45.6199 -23.4272 -23.4272 -23.3788 -23.3788 -21.4262 -21.4262 -21.3997 -21.3997 -21.3392 -21.3392 -21.3131 -21.3131 -12.2699 -12.2699 -12.0020 -12.0020 -4.4532 -4.4532 -3.8593 -3.8593 -3.7052 -3.7052 -3.6248 -3.6248 -1.2349 -1.2349 -0.8194 -0.8194 -0.0200 -0.0200 0.3275 0.3275 0.7980 0.7980 0.9374 0.9374 4.6046 4.6046 4.6125 4.6125 4.6569 4.6569 4.9480 4.9480 5.0288 5.0288 5.4121 5.4121 6.1361 6.1361 6.7183 6.7183 7.0001 7.0001 7.2387 7.2387 7.5154 7.5154 7.9154 7.9154 10.7126 10.7126 11.1067 11.1067 11.5520 11.5520 12.1652 12.1652 12.4045 12.4045 12.5640 12.5640 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 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 0.4619-0.1633 ( 13590 PWs) bands (ev): -45.6242 -45.6242 -45.6202 -45.6202 -23.4241 -23.4241 -23.3822 -23.3822 -21.4288 -21.4288 -21.3869 -21.3869 -21.3519 -21.3519 -21.3105 -21.3105 -12.2513 -12.2513 -12.0207 -12.0207 -4.4402 -4.4402 -3.8784 -3.8784 -3.7215 -3.7215 -3.6169 -3.6169 -1.2431 -1.2431 -0.8037 -0.8037 -0.0905 -0.0905 0.4577 0.4577 0.7465 0.7465 0.9508 0.9508 4.5801 4.5801 4.5898 4.5898 4.7773 4.7773 5.2031 5.2031 5.2557 5.2557 5.2615 5.2615 6.1814 6.1814 6.2731 6.2731 6.4727 6.4727 7.3742 7.3742 7.4609 7.4609 8.2279 8.2279 10.5516 10.5516 10.6147 10.6147 12.0969 12.0969 12.6862 12.6863 12.7282 12.7282 12.7292 12.7292 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 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 0.4619 0.0816 ( 13637 PWs) bands (ev): -45.6241 -45.6241 -45.6203 -45.6203 -23.4230 -23.4230 -23.3833 -23.3833 -21.4240 -21.4240 -21.3968 -21.3968 -21.3420 -21.3420 -21.3152 -21.3152 -12.2458 -12.2458 -12.0264 -12.0264 -4.4121 -4.4121 -3.9060 -3.9060 -3.7088 -3.7088 -3.6351 -3.6351 -1.2175 -1.2175 -0.8696 -0.8696 -0.0050 -0.0050 0.3522 0.3522 0.8087 0.8087 0.9718 0.9718 4.5307 4.5307 4.6884 4.6884 4.7815 4.7815 5.0176 5.0176 5.1366 5.1366 5.4183 5.4183 6.1295 6.1295 6.3504 6.3504 6.8277 6.8277 7.1345 7.1345 7.4950 7.4950 7.8943 7.8943 10.7888 10.7888 11.3925 11.3925 11.7528 11.7528 12.2524 12.2524 12.6186 12.6186 12.7570 12.7571 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 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 0.4619 0.3266 ( 13644 PWs) bands (ev): -45.6233 -45.6233 -45.6211 -45.6211 -23.4148 -23.4148 -23.3920 -23.3920 -21.4095 -21.4095 -21.4090 -21.4090 -21.3300 -21.3300 -21.3294 -21.3294 -12.1995 -12.1995 -12.0734 -12.0734 -4.3088 -4.3088 -4.0168 -4.0168 -3.6960 -3.6960 -3.6678 -3.6678 -1.1640 -1.1640 -0.9856 -0.9856 0.1200 0.1200 0.2662 0.2662 0.9293 0.9293 0.9473 0.9473 4.5354 4.5354 4.8652 4.8652 4.8975 4.8975 4.9119 4.9119 5.2722 5.2722 5.5870 5.5870 6.0241 6.0241 6.2109 6.2109 6.5085 6.5085 6.5790 6.5790 7.7903 7.7903 7.7943 7.7943 11.1011 11.1011 11.4944 11.4944 12.1014 12.1014 12.5298 12.5299 12.5859 12.5859 12.6114 12.6114 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 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 0.4619-0.6532 ( 13608 PWs) bands (ev): -45.6225 -45.6225 -45.6218 -45.6218 -23.4070 -23.4070 -23.3999 -23.3999 -21.4206 -21.4206 -21.3871 -21.3871 -21.3515 -21.3515 -21.3185 -21.3185 -12.1557 -12.1557 -12.1172 -12.1172 -4.2298 -4.2298 -4.1157 -4.1157 -3.7033 -3.7033 -3.6561 -3.6561 -1.1141 -1.1141 -1.0196 -1.0196 0.0655 0.0655 0.3706 0.3706 0.7781 0.7781 1.0416 1.0416 4.6556 4.6556 4.8420 4.8420 4.8614 4.8614 5.0550 5.0550 5.5418 5.5418 5.6125 5.6125 5.7817 5.7817 5.8993 5.8993 6.5770 6.5770 6.6531 6.6531 7.4468 7.4468 7.7888 7.7888 11.2517 11.2517 11.9052 11.9052 12.1575 12.1575 12.4339 12.4339 12.5487 12.5488 12.7594 12.7596 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 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 0.4619-0.4082 ( 13602 PWs) bands (ev): -45.6235 -45.6235 -45.6208 -45.6208 -23.4176 -23.4176 -23.3891 -23.3891 -21.4270 -21.4270 -21.3740 -21.3740 -21.3647 -21.3647 -21.3122 -21.3122 -12.2143 -12.2143 -12.0580 -12.0580 -4.3711 -4.3711 -3.9667 -3.9667 -3.7162 -3.7162 -3.6298 -3.6298 -1.1967 -1.1967 -0.8830 -0.8830 -0.0468 -0.0468 0.5077 0.5077 0.6687 0.6687 1.0158 1.0158 4.6185 4.6185 4.6765 4.6765 4.9723 4.9723 5.1010 5.1010 5.3985 5.3985 5.5217 5.5217 5.6500 5.6500 6.1197 6.1197 6.7596 6.7596 7.1286 7.1286 7.2019 7.2019 7.8873 7.8873 10.8785 10.8785 11.4057 11.4057 12.0895 12.0895 12.5360 12.5361 12.5948 12.5948 12.7177 12.7177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 13637 PWs) bands (ev): -45.6241 -45.6241 -45.6203 -45.6203 -23.4230 -23.4230 -23.3833 -23.3833 -21.4240 -21.4240 -21.3968 -21.3968 -21.3420 -21.3420 -21.3152 -21.3152 -12.2458 -12.2458 -12.0264 -12.0264 -4.4121 -4.4121 -3.9060 -3.9060 -3.7088 -3.7088 -3.6351 -3.6351 -1.2175 -1.2175 -0.8696 -0.8696 -0.0050 -0.0050 0.3522 0.3522 0.8087 0.8087 0.9718 0.9718 4.5307 4.5307 4.6884 4.6884 4.7815 4.7815 5.0176 5.0176 5.1366 5.1366 5.4183 5.4183 6.1295 6.1295 6.3504 6.3504 6.8277 6.8277 7.1345 7.1345 7.4951 7.4951 7.8943 7.8943 10.7888 10.7888 11.3925 11.3925 11.7528 11.7528 12.2524 12.2524 12.6186 12.6187 12.7570 12.7571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 13601 PWs) bands (ev): -45.6245 -45.6245 -45.6199 -45.6199 -23.4272 -23.4272 -23.3788 -23.3788 -21.4262 -21.4262 -21.3997 -21.3997 -21.3392 -21.3392 -21.3131 -21.3131 -12.2699 -12.2699 -12.0020 -12.0020 -4.4532 -4.4532 -3.8593 -3.8593 -3.7052 -3.7052 -3.6248 -3.6248 -1.2349 -1.2349 -0.8194 -0.8194 -0.0200 -0.0200 0.3275 0.3275 0.7980 0.7980 0.9374 0.9374 4.6046 4.6046 4.6125 4.6125 4.6569 4.6569 4.9480 4.9480 5.0288 5.0288 5.4121 5.4121 6.1361 6.1361 6.7183 6.7183 7.0001 7.0001 7.2387 7.2387 7.5154 7.5154 7.9154 7.9154 10.7126 10.7126 11.1067 11.1067 11.5520 11.5520 12.1652 12.1652 12.4045 12.4045 12.5640 12.5640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 13581 PWs) bands (ev): -45.6231 -45.6231 -45.6213 -45.6213 -23.4127 -23.4127 -23.3942 -23.3942 -21.4238 -21.4238 -21.3810 -21.3810 -21.3577 -21.3577 -21.3154 -21.3154 -12.1871 -12.1871 -12.0855 -12.0855 -4.3003 -4.3003 -4.0452 -4.0452 -3.7077 -3.7077 -3.6445 -3.6445 -1.1460 -1.1460 -0.9643 -0.9643 0.0161 0.0161 0.4248 0.4248 0.7236 0.7236 1.0469 1.0469 4.6571 4.6571 4.7091 4.7091 4.9694 4.9694 5.0480 5.0480 5.4934 5.4934 5.5599 5.5599 5.6128 5.6128 6.1430 6.1430 6.6984 6.6984 6.8469 6.8469 7.3891 7.3891 7.6523 7.6523 11.3053 11.3053 11.8774 11.8774 12.1124 12.1124 12.3296 12.3296 12.3477 12.3477 12.6860 12.6860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 13602 PWs) bands (ev): -45.6235 -45.6235 -45.6208 -45.6208 -23.4176 -23.4176 -23.3891 -23.3891 -21.4270 -21.4270 -21.3740 -21.3740 -21.3647 -21.3647 -21.3122 -21.3122 -12.2143 -12.2143 -12.0580 -12.0580 -4.3711 -4.3711 -3.9667 -3.9667 -3.7162 -3.7162 -3.6298 -3.6298 -1.1967 -1.1967 -0.8830 -0.8830 -0.0468 -0.0468 0.5077 0.5077 0.6687 0.6687 1.0158 1.0158 4.6185 4.6185 4.6765 4.6765 4.9724 4.9724 5.1010 5.1010 5.3985 5.3985 5.5217 5.5217 5.6500 5.6500 6.1197 6.1197 6.7596 6.7596 7.1286 7.1286 7.2019 7.2019 7.8873 7.8873 10.8785 10.8785 11.4057 11.4057 12.0895 12.0895 12.5360 12.5360 12.5948 12.5948 12.7177 12.7177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 13581 PWs) bands (ev): -45.6231 -45.6231 -45.6213 -45.6213 -23.4127 -23.4127 -23.3942 -23.3942 -21.4238 -21.4238 -21.3810 -21.3810 -21.3577 -21.3577 -21.3154 -21.3154 -12.1871 -12.1871 -12.0855 -12.0855 -4.3003 -4.3003 -4.0452 -4.0452 -3.7077 -3.7077 -3.6445 -3.6445 -1.1460 -1.1460 -0.9643 -0.9643 0.0161 0.0161 0.4248 0.4248 0.7236 0.7236 1.0469 1.0469 4.6571 4.6571 4.7091 4.7091 4.9694 4.9694 5.0480 5.0480 5.4934 5.4934 5.5599 5.5599 5.6128 5.6128 6.1430 6.1430 6.6984 6.6984 6.8469 6.8469 7.3891 7.3891 7.6523 7.6523 11.3053 11.3053 11.8774 11.8774 12.1124 12.1124 12.3296 12.3296 12.3477 12.3477 12.6860 12.6860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 13608 PWs) bands (ev): -45.6225 -45.6225 -45.6218 -45.6218 -23.4070 -23.4070 -23.3999 -23.3999 -21.4206 -21.4206 -21.3871 -21.3871 -21.3515 -21.3515 -21.3185 -21.3185 -12.1557 -12.1557 -12.1172 -12.1172 -4.2298 -4.2298 -4.1157 -4.1157 -3.7033 -3.7033 -3.6561 -3.6561 -1.1141 -1.1141 -1.0196 -1.0196 0.0655 0.0655 0.3706 0.3706 0.7781 0.7781 1.0416 1.0416 4.6556 4.6556 4.8420 4.8420 4.8614 4.8614 5.0550 5.0550 5.5418 5.5418 5.6125 5.6125 5.7817 5.7817 5.8993 5.8993 6.5770 6.5770 6.6531 6.6531 7.4468 7.4468 7.7887 7.7887 11.2517 11.2517 11.9052 11.9052 12.1575 12.1575 12.4339 12.4339 12.5487 12.5488 12.7593 12.7596 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 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 9.1344 ev ! total energy = -397.29135418 Ry Harris-Foulkes estimate = -397.29135418 Ry estimated scf accuracy < 8.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -173.31746023 Ry hartree contribution = 113.04528008 Ry xc contribution = -72.90826541 Ry ewald contribution = -264.11090862 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CsNbN2.save init_run : 3.58s CPU 4.01s WALL ( 1 calls) electrons : 93.71s CPU 95.18s WALL ( 1 calls) Called by init_run: wfcinit : 2.83s CPU 3.01s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 79.64s CPU 80.60s WALL ( 11 calls) sum_band : 11.28s CPU 11.40s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.07s WALL ( 12 calls) newd : 2.78s CPU 2.83s WALL ( 12 calls) mix_rho : 0.09s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.43s WALL ( 437 calls) cegterg : 72.37s CPU 72.88s WALL ( 209 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.67s WALL ( 209 calls) addusdens : 0.50s CPU 0.51s WALL ( 11 calls) Called by *egterg: h_psi : 52.61s CPU 53.03s WALL ( 948 calls) s_psi : 3.05s CPU 2.98s WALL ( 948 calls) g_psi : 0.10s CPU 0.13s WALL ( 720 calls) cdiaghg : 9.45s CPU 9.52s WALL ( 929 calls) cegterg:over : 3.05s CPU 3.14s WALL ( 720 calls) cegterg:upda : 3.03s CPU 3.02s WALL ( 720 calls) cegterg:last : 1.00s CPU 1.00s WALL ( 209 calls) cdiaghg:chol : 0.56s CPU 0.57s WALL ( 929 calls) cdiaghg:inve : 0.41s CPU 0.38s WALL ( 929 calls) cdiaghg:para : 0.76s CPU 0.67s WALL ( 1858 calls) Called by h_psi: h_psi:vloc : 44.24s CPU 44.65s WALL ( 948 calls) h_psi:vnl : 8.15s CPU 8.15s WALL ( 948 calls) add_vuspsi : 4.56s CPU 4.56s WALL ( 948 calls) General routines calbec : 4.78s CPU 4.80s WALL ( 1157 calls) fft : 0.16s CPU 0.15s WALL ( 356 calls) ffts : 0.05s CPU 0.04s WALL ( 92 calls) fftw : 49.32s CPU 49.80s WALL ( 210728 calls) interpolate : 0.08s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 15.56s CPU 15.79s WALL ( 211176 calls) PWSCF : 1m41.51s CPU 1m46.23s WALL This run was terminated on: 17:29:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=