Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 11 3 720 285 47 Max 21 12 4 729 304 54 Sum 745 409 121 26093 10563 1811 bravais-lattice index = 14 lattice parameter (alat) = 5.7637 a.u. unit-cell volume = 268.5677 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 44.0000 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)= 5.763664 celldm(2)= 1.000000 celldm(3)= 1.619672 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.619672 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.617409 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098361 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098361 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098361 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 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 =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098361 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098361 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8098361 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1234818), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2469636), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1234818), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2469636), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1234818), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2469636), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1234818), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2469636), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1234818), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2469636), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1234818), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2469636), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1234818), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2469636), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1234818), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2469636), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1234818), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2469636), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1234818), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2469636), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1234818), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2469636), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1234818), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2469636), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 26093 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 10563 G-vectors FFT dimensions: ( 25, 25, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 72, 44) NL pseudopotentials 0.05 Mb ( 36, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 722) G-vector shells 0.00 Mb ( 364) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 72, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 35.99833, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 5.5 secs total energy = -321.26070986 Ry Harris-Foulkes estimate = -322.38749607 Ry estimated scf accuracy < 1.46460384 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 3.1 total cpu time spent up to now is 8.6 secs total energy = -321.60801631 Ry Harris-Foulkes estimate = -322.50385228 Ry estimated scf accuracy < 1.88604497 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 2.2 total cpu time spent up to now is 11.1 secs total energy = -321.97662191 Ry Harris-Foulkes estimate = -321.97759483 Ry estimated scf accuracy < 0.00350934 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-06, avg # of iterations = 3.9 total cpu time spent up to now is 14.6 secs total energy = -321.97891410 Ry Harris-Foulkes estimate = -321.97898758 Ry estimated scf accuracy < 0.00034268 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-07, avg # of iterations = 2.2 total cpu time spent up to now is 17.0 secs total energy = -321.97893645 Ry Harris-Foulkes estimate = -321.97895202 Ry estimated scf accuracy < 0.00002791 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-08, avg # of iterations = 2.2 total cpu time spent up to now is 19.5 secs total energy = -321.97893961 Ry Harris-Foulkes estimate = -321.97894023 Ry estimated scf accuracy < 0.00000118 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-09, avg # of iterations = 2.9 total cpu time spent up to now is 22.5 secs total energy = -321.97893993 Ry Harris-Foulkes estimate = -321.97893996 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 2.0 total cpu time spent up to now is 24.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1315 PWs) bands (ev): -45.5954 -45.5954 -45.4997 -45.4997 -18.7566 -18.7566 -18.4086 -18.4086 -10.9079 -10.9079 -9.9928 -9.9928 -9.7564 -9.7564 -9.7012 -9.7012 3.3078 3.3078 4.9425 4.9425 13.7615 13.7615 13.8165 13.8165 14.1377 14.1377 14.5438 14.5438 14.7750 14.7750 15.2622 15.2622 21.8268 21.8268 21.8664 21.8664 22.1325 22.1325 24.6148 24.6148 25.3106 25.3106 25.5055 25.5055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1235 ( 1298 PWs) bands (ev): -45.5861 -45.5861 -45.5090 -45.5090 -18.7229 -18.7229 -18.4406 -18.4406 -10.8088 -10.8088 -9.9709 -9.9709 -9.8354 -9.8354 -9.7790 -9.7790 3.5549 3.5549 4.8860 4.8860 13.8206 13.8206 13.8274 13.8274 13.9271 13.9271 14.3172 14.3172 14.6416 14.6416 14.8665 14.8665 22.1916 22.1916 22.2454 22.2454 22.6737 22.6737 24.8810 24.8810 25.3338 25.3338 25.4196 25.4196 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 0.0835 0.0835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2470 ( 1304 PWs) bands (ev): -45.5624 -45.5624 -45.5330 -45.5330 -18.6349 -18.6349 -18.5271 -18.5271 -10.5355 -10.5355 -10.1658 -10.1658 -9.9122 -9.9122 -9.8390 -9.8390 4.1223 4.1223 4.6371 4.6371 13.5214 13.5214 13.7234 13.7234 14.0273 14.0273 14.0747 14.0747 14.3351 14.3351 14.3882 14.3882 23.1786 23.1786 23.2772 23.2772 23.7904 23.7904 24.3885 24.3885 24.5979 24.5979 24.8334 24.8334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1321 PWs) bands (ev): -45.5858 -45.5858 -45.4953 -45.4952 -18.7958 -18.7454 -18.4457 -18.4443 -10.9883 -10.8256 -10.0919 -10.0818 -9.8914 -9.8896 -9.7393 -9.7378 3.5847 3.5879 4.9596 5.2946 13.5391 13.5434 13.9624 13.9804 14.2448 14.2873 14.5757 14.6412 14.8003 14.9463 15.2551 15.4481 21.0910 21.1271 21.6697 21.7658 22.7281 22.7403 23.6749 23.8672 25.4406 25.6092 25.9640 26.2417 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 0.0017 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1235 ( 1313 PWs) bands (ev): -45.5771 -45.5771 -45.5039 -45.5039 -18.7619 -18.7164 -18.4775 -18.4738 -10.8911 -10.7416 -10.0668 -10.0584 -9.9785 -9.9655 -9.8014 -9.8006 3.7983 3.8364 4.9180 5.2300 13.4291 13.4708 13.9739 14.0263 14.1227 14.1316 14.2587 14.3171 14.7143 14.8227 15.0287 15.1773 21.5312 21.5763 22.0429 22.1334 23.2596 23.2618 24.2133 24.4195 25.1953 25.4244 25.5848 25.7065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2470 ( 1312 PWs) bands (ev): -45.5546 -45.5546 -45.5267 -45.5266 -18.6736 -18.6408 -18.5650 -18.5482 -10.6256 -10.5127 -10.2743 -10.2124 -9.9924 -9.9851 -9.8996 -9.8956 4.2859 4.4161 4.7188 4.9576 13.2269 13.2829 13.4611 13.4856 14.1701 14.2200 14.2674 14.3879 14.4607 14.5267 14.6455 14.7382 22.6379 22.7134 23.0625 23.1369 24.0163 24.0909 24.3650 24.4214 24.5050 24.5073 24.9290 25.0166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5594 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1327 PWs) bands (ev): -45.5606 -45.5605 -45.4847 -45.4846 -18.8474 -18.7630 -18.5446 -18.5349 -11.0671 -10.7418 -10.3323 -10.2624 -10.2432 -10.2147 -9.8253 -9.8174 4.2241 4.2677 5.2375 5.8002 13.1242 13.2004 14.1891 14.2250 14.4233 14.4261 14.9841 14.9867 15.0867 15.4376 15.8399 15.8505 19.8634 19.8840 21.6598 21.8102 22.5844 22.6310 24.1184 24.2046 25.8273 25.9937 26.2227 26.3726 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 0.9848 0.6773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1235 ( 1316 PWs) bands (ev): -45.5533 -45.5533 -45.4919 -45.4918 -18.8177 -18.7422 -18.5656 -18.5651 -10.9898 -10.7023 -10.3168 -10.3082 -10.2639 -10.2144 -9.8681 -9.8658 4.4229 4.4416 5.2146 5.7342 13.0261 13.1010 13.7816 13.8557 14.5027 14.5075 14.7022 14.8074 15.1116 15.3225 15.6608 15.6712 20.4240 20.4266 22.0016 22.1491 23.3198 23.3314 24.4833 24.5844 25.3675 25.5589 25.5992 25.6479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2470 ( 1319 PWs) bands (ev): -45.5344 -45.5344 -45.5109 -45.5109 -18.7404 -18.6881 -18.6438 -18.6207 -10.7844 -10.5932 -10.5226 -10.4436 -10.1423 -10.1158 -9.9869 -9.9831 4.7764 4.9614 5.0837 5.4672 12.9026 12.9275 13.1212 13.1801 14.6002 14.6893 14.7060 14.8683 14.9690 15.0089 15.2699 15.2741 21.7376 21.8013 22.9419 23.0722 23.3449 23.5014 24.2550 24.3892 25.0246 25.0297 25.5024 25.5270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1320 PWs) bands (ev): -45.5296 -45.5295 -45.4746 -45.4746 -18.8851 -18.7958 -18.6667 -18.6427 -11.1285 -10.7130 -10.6445 -10.5532 -10.5216 -10.3941 -9.9355 -9.9231 4.8394 4.9542 5.5517 6.1084 12.9602 13.1367 13.9412 14.0718 14.8018 14.8113 15.4472 15.6898 15.9037 16.0152 16.6825 16.7183 19.1917 19.2932 21.8932 21.9246 22.3568 22.5304 24.5764 24.7686 25.6497 25.6775 26.1223 26.3019 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 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1235 ( 1327 PWs) bands (ev): -45.5244 -45.5244 -45.4799 -45.4799 -18.8630 -18.7844 -18.6802 -18.6670 -11.0850 -10.7644 -10.6834 -10.6309 -10.4013 -10.3315 -9.9591 -9.9519 5.0019 5.0479 5.5406 6.0466 12.8688 13.0055 13.5470 13.6738 14.9383 14.9440 15.3160 15.5107 15.7838 15.8654 16.4853 16.5044 19.8010 19.8632 22.6002 22.6767 22.7247 22.8513 24.5551 24.6889 25.4955 25.5063 25.6015 25.7532 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 0.9529 0.0680 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2470 ( 1325 PWs) bands (ev): -45.5106 -45.5106 -45.4937 -45.4937 -18.8043 -18.7539 -18.7292 -18.7138 -10.9638 -10.7944 -10.7907 -10.7519 -10.2080 -10.1938 -10.0473 -10.0468 5.2665 5.4023 5.4609 5.8136 12.7679 12.8003 12.9523 13.0307 15.2107 15.2309 15.2624 15.4549 15.6001 15.6348 16.0108 16.0185 21.1985 21.2410 22.7040 22.8961 23.3829 23.5660 24.4620 24.6269 24.9720 24.9923 25.7742 25.9072 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 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1324 PWs) bands (ev): -45.5062 -45.5062 -45.4711 -45.4711 -18.8834 -18.8387 -18.7438 -18.7247 -11.1154 -10.9610 -10.7977 -10.7659 -10.4913 -10.4466 -10.0193 -10.0123 5.1939 5.2597 5.8679 6.1005 13.1007 13.2313 13.7531 13.8503 14.9904 14.9946 15.9434 16.1079 16.4174 16.4419 17.3490 17.3596 19.8560 19.9585 21.6194 21.6610 23.3031 23.4676 23.7519 23.8543 24.7721 24.8167 26.4090 26.5276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1235 ( 1333 PWs) bands (ev): -45.5029 -45.5029 -45.4745 -45.4745 -18.8698 -18.8311 -18.7545 -18.7416 -11.1039 -10.9760 -10.8619 -10.8340 -10.3883 -10.3669 -10.0291 -10.0241 5.3015 5.3363 5.8419 6.0510 12.9692 13.0692 13.4060 13.4895 15.1634 15.1671 15.8794 16.0109 16.2852 16.3161 17.1081 17.1104 20.3483 20.4455 22.2485 22.4306 23.5787 23.6277 23.9334 24.0190 24.7796 24.7898 25.8712 25.9569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2470 ( 1319 PWs) bands (ev): -45.4941 -45.4941 -45.4832 -45.4832 -18.8324 -18.8097 -18.7833 -18.7803 -11.0543 -10.9851 -10.9558 -10.9462 -10.2152 -10.2140 -10.0850 -10.0849 5.5301 5.5758 5.7322 5.8728 12.7818 12.8113 12.8976 12.9408 15.5929 15.5997 15.8203 15.8987 16.1457 16.1832 16.5417 16.5492 21.4987 21.5132 22.4009 22.5726 24.3282 24.4444 24.6641 24.7593 24.8771 25.0295 25.0942 25.1905 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 0.9935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1320 PWs) bands (ev): -45.5683 -45.5683 -45.4877 -45.4876 -18.8338 -18.7556 -18.5136 -18.5074 -11.0436 -10.7634 -10.2652 -10.2146 -10.1306 -10.1168 -9.8044 -9.7983 4.0399 4.0710 5.1566 5.6791 13.3144 13.3326 14.0882 14.1344 14.4077 14.5126 14.6041 14.6285 14.9809 15.4218 15.6752 15.7246 20.3552 20.4303 21.1501 21.3728 23.2124 23.2844 23.5823 23.6208 25.7618 25.9435 26.1850 26.4399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1235 ( 1324 PWs) bands (ev): -45.5607 -45.5607 -45.4954 -45.4954 -18.8030 -18.7327 -18.5388 -18.5368 -10.9594 -10.7078 -10.2388 -10.2099 -10.1875 -10.1664 -9.8520 -9.8514 4.2430 4.2685 5.1296 5.6126 13.2014 13.2161 13.8970 13.9036 14.3194 14.3707 14.4594 14.4642 14.9630 15.2816 15.5002 15.5207 20.8820 20.9707 21.5662 21.7619 23.8387 23.9088 24.0264 24.0400 25.3241 25.6138 25.6164 25.6810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2470 ( 1315 PWs) bands (ev): -45.5406 -45.5405 -45.5157 -45.5156 -18.7218 -18.6726 -18.6202 -18.5971 -10.7341 -10.5629 -10.4363 -10.3611 -10.1103 -10.0884 -9.9693 -9.9672 4.6337 4.8033 4.9903 5.3414 13.0143 13.0314 13.2364 13.2716 14.3952 14.4005 14.5087 14.5702 14.8174 15.0204 15.1272 15.1585 22.1452 22.2788 22.6089 22.7496 23.7877 23.9691 23.9696 24.0716 25.0962 25.1464 25.3021 25.3268 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 0.9143 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1315 PWs) bands (ev): -45.5401 -45.5400 -45.4774 -45.4774 -18.8773 -18.7821 -18.6236 -18.6058 -11.0993 -10.6916 -10.5230 -10.4825 -10.4191 -10.3731 -9.9206 -9.9059 4.6378 4.7808 5.4742 6.0784 13.1815 13.2831 14.1166 14.2493 14.4300 14.5192 15.0754 15.1898 15.4191 15.9411 16.4399 16.4711 19.6003 19.6598 21.1011 21.2710 22.7846 22.8654 24.2398 24.3724 25.8095 25.9214 26.0814 26.2801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1235 ( 1314 PWs) bands (ev): -45.5341 -45.5341 -45.4834 -45.4834 -18.8525 -18.7681 -18.6392 -18.6321 -11.0453 -10.7306 -10.5346 -10.5051 -10.3914 -10.3211 -9.9476 -9.9429 4.8177 4.8912 5.4679 6.0139 13.0631 13.1513 13.7174 13.8447 14.5194 14.6491 14.8935 15.0096 15.4264 15.7751 16.2329 16.2782 20.1924 20.2643 21.6173 21.7410 23.3764 23.4415 24.4174 24.5276 25.2485 25.3392 25.8164 25.9607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2470 ( 1323 PWs) bands (ev): -45.5186 -45.5185 -45.4992 -45.4991 -18.7873 -18.7340 -18.6975 -18.6790 -10.9062 -10.7717 -10.6256 -10.6156 -10.2177 -10.2017 -10.0481 -10.0394 5.1301 5.2124 5.4462 5.7696 12.9048 12.9324 13.1061 13.1792 14.7162 14.7630 14.8794 14.9489 15.3801 15.5812 15.7903 15.8669 21.5276 21.6669 22.5334 22.6209 23.4012 23.4701 24.0126 24.1039 25.1583 25.2191 25.9082 25.9381 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 0.9996 0.8154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1322 PWs) bands (ev): -45.5122 -45.5121 -45.4715 -45.4715 -18.8987 -18.8134 -18.7270 -18.6994 -11.1236 -10.8142 -10.7883 -10.6576 -10.5596 -10.4541 -10.0456 -10.0207 5.0454 5.3358 5.8017 6.2211 13.2136 13.3900 14.0529 14.1623 14.6795 14.7427 15.6282 15.9040 16.0931 16.2441 17.1003 17.1668 19.5429 19.6817 21.3418 21.4717 23.0534 23.1036 23.5743 23.6900 24.6957 24.7185 26.1849 26.3838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1235 ( 1322 PWs) bands (ev): -45.5083 -45.5083 -45.4753 -45.4753 -18.8821 -18.8075 -18.7365 -18.7177 -11.1111 -10.8887 -10.8245 -10.7031 -10.4396 -10.3845 -10.0515 -10.0392 5.1679 5.3997 5.7991 6.1664 13.0946 13.2424 13.6587 13.7606 14.8011 14.9362 15.5007 15.7202 16.0104 16.1466 16.8670 16.9097 20.1034 20.2420 22.0217 22.2374 23.1814 23.4075 23.8180 23.9512 24.5476 24.6581 25.8476 26.0328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2470 ( 1326 PWs) bands (ev): -45.4981 -45.4981 -45.4856 -45.4855 -18.8385 -18.7988 -18.7626 -18.7529 -11.0709 -10.9979 -10.8348 -10.7865 -10.2728 -10.2449 -10.1060 -10.0944 5.4373 5.5314 5.7975 5.9819 12.9115 12.9919 13.1007 13.1674 15.1464 15.2541 15.4667 15.5792 15.9037 16.0342 16.3003 16.3695 21.2883 21.4738 22.2582 22.6261 23.6783 23.8940 24.2382 24.3568 24.9762 25.1231 25.5243 25.5581 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 0.7517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1320 PWs) bands (ev): -45.4989 -45.4989 -45.4712 -45.4712 -18.8933 -18.8395 -18.7590 -18.7458 -11.0992 -10.9740 -10.8772 -10.7346 -10.5390 -10.4525 -10.1085 -10.0748 5.1694 5.5164 6.0865 6.1013 13.2692 13.4595 14.0407 14.0428 14.8338 14.8976 15.9108 16.1374 16.3745 16.4151 17.3802 17.4559 20.2465 20.3826 21.3810 21.5312 22.0466 22.1209 23.7959 23.8286 24.1752 24.2441 26.4174 26.5798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1235 ( 1329 PWs) bands (ev): -45.4963 -45.4963 -45.4739 -45.4739 -18.8833 -18.8336 -18.7723 -18.7553 -11.1230 -10.9848 -10.9412 -10.7759 -10.4414 -10.3755 -10.1032 -10.0848 5.2690 5.5716 6.0475 6.0763 13.1461 13.3189 13.6644 13.6693 14.9431 14.9739 15.9387 16.0618 16.2862 16.3144 17.1249 17.1395 20.7759 20.9244 21.7460 21.7850 22.7343 22.8601 23.7358 23.7666 24.4426 24.4753 26.0855 26.2236 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 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2470 ( 1327 PWs) bands (ev): -45.4894 -45.4894 -45.4808 -45.4808 -18.8556 -18.8269 -18.7942 -18.7779 -11.1385 -11.0870 -10.9177 -10.8529 -10.2886 -10.2505 -10.1269 -10.1179 5.5125 5.6685 5.9429 5.9909 12.9304 13.0421 13.1147 13.1525 15.3202 15.3645 15.9622 15.9760 16.0947 16.2413 16.4767 16.6170 21.6309 21.7542 21.9507 22.0389 23.8798 23.8898 24.3381 24.4261 24.9965 25.0006 25.6276 25.6360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1328 PWs) bands (ev): -45.5145 -45.5144 -45.4717 -45.4717 -18.9050 -18.8048 -18.7157 -18.6898 -11.1051 -10.7872 -10.7160 -10.6032 -10.5798 -10.5014 -10.0796 -10.0544 4.9995 5.3814 5.8138 6.3060 13.7144 13.8047 13.9022 13.9161 14.8526 15.0138 15.2470 15.2484 15.6485 16.1140 17.0626 17.0724 19.7245 19.7504 20.9454 21.0008 23.0711 23.1944 23.2588 23.4483 24.5152 24.5244 26.0458 26.2429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1235 ( 1322 PWs) bands (ev): -45.5104 -45.5104 -45.4757 -45.4757 -18.8873 -18.8002 -18.7238 -18.7089 -11.0968 -10.8957 -10.7338 -10.6181 -10.4632 -10.4435 -10.0819 -10.0737 5.1304 5.4301 5.8294 6.2497 13.4700 13.6084 13.7811 13.7854 14.7773 14.9020 14.9923 15.0638 15.7550 16.0235 16.7890 16.8395 20.2934 20.3713 21.5770 21.6605 23.3604 23.4913 23.6013 23.7180 24.3532 24.4626 25.7789 25.9662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2470 ( 1331 PWs) bands (ev): -45.4998 -45.4997 -45.4865 -45.4865 -18.8418 -18.7990 -18.7461 -18.7423 -11.0702 -11.0090 -10.7356 -10.6879 -10.3280 -10.3047 -10.1282 -10.1127 5.4119 5.5112 5.8818 6.0662 13.1476 13.2276 13.3631 13.3820 14.8142 14.8480 15.1273 15.1296 15.7625 15.9525 16.1997 16.3142 21.3812 21.6208 22.0852 22.4443 23.5386 23.7551 23.8541 23.9150 25.0898 25.2547 25.5565 25.6235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1328 PWs) bands (ev): -45.4936 -45.4936 -45.4720 -45.4720 -18.9161 -18.8206 -18.7733 -18.7520 -11.1032 -10.9577 -10.8306 -10.6685 -10.6050 -10.4872 -10.2306 -10.1882 5.1727 5.7847 6.1247 6.3221 13.5584 13.7055 14.5415 14.7334 14.9141 14.9912 15.5818 15.9144 16.0451 16.1123 17.1615 17.1809 20.0365 20.1600 20.9301 21.0187 21.5059 21.7174 22.8246 22.8864 24.1461 24.2256 26.2750 26.3956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1235 ( 1332 PWs) bands (ev): -45.4916 -45.4916 -45.4740 -45.4740 -18.9061 -18.8247 -18.7778 -18.7602 -11.1459 -11.0490 -10.8149 -10.6762 -10.5304 -10.4309 -10.2050 -10.1857 5.2765 5.7903 6.1287 6.2908 13.5597 13.7521 14.1352 14.2397 14.6393 14.7755 15.6043 15.7189 16.1576 16.2622 16.8653 16.9431 20.4358 20.5432 21.3776 21.6249 22.2239 22.4157 22.7759 23.0051 24.4106 24.4930 26.0653 26.1960 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2470 ( 1338 PWs) bands (ev): -45.4862 -45.4862 -45.4795 -45.4795 -18.8787 -18.8448 -18.7818 -18.7743 -11.1937 -11.1624 -10.7712 -10.7182 -10.4261 -10.3754 -10.1725 -10.1650 5.5256 5.7392 6.1473 6.2103 13.3611 13.4981 13.6221 13.6493 14.8167 14.8609 15.4954 15.6295 16.1651 16.2293 16.3595 16.4865 20.9467 21.0646 21.4656 21.6795 23.6901 23.7743 24.1254 24.2658 25.0484 25.1592 25.6353 25.7586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1350 PWs) bands (ev): -45.4793 -45.4793 -45.4793 -45.4793 -18.9257 -18.8193 -18.7826 -18.7826 -11.0697 -11.0697 -10.7425 -10.6761 -10.6761 -10.4051 -10.3408 -10.3408 5.2218 6.0214 6.2938 6.2938 13.6237 13.6237 14.9367 15.3553 15.3553 15.6514 15.9482 15.9614 15.9614 16.0020 16.5059 16.5059 20.0747 20.0747 20.7506 21.0585 21.0585 21.1882 21.7521 21.7521 24.6509 24.6509 26.3707 26.3707 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1235 ( 1347 PWs) bands (ev): -45.4793 -45.4793 -45.4793 -45.4793 -18.9183 -18.8323 -18.7832 -18.7832 -11.1439 -11.1439 -10.7020 -10.6466 -10.6466 -10.4289 -10.2853 -10.2853 5.3210 5.9787 6.2975 6.2975 13.8542 13.8542 14.3253 14.7026 14.7026 14.7573 16.0109 16.0109 16.2189 16.3866 16.4488 16.4488 20.1327 20.1327 21.4455 21.4455 21.7289 22.0678 22.0678 22.1356 24.8591 24.8591 26.2595 26.2595 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2470 ( 1332 PWs) bands (ev): -45.4792 -45.4792 -45.4792 -45.4792 -18.8959 -18.8632 -18.7840 -18.7840 -11.2345 -11.2345 -10.6261 -10.6261 -10.6042 -10.4998 -10.1972 -10.1972 5.5674 5.8256 6.3036 6.3036 13.7461 13.9052 14.0420 14.0420 14.4504 14.4504 15.4649 15.4649 16.3985 16.4511 16.4511 16.4633 20.3650 20.3650 20.9430 20.9430 23.7744 24.0909 24.0909 24.1076 25.2898 25.2898 25.9558 25.9558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 22.6411 ev ! total energy = -321.97893994 Ry Harris-Foulkes estimate = -321.97893994 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -19.50065649 Ry hartree contribution = 36.28028353 Ry xc contribution = -94.57279885 Ry ewald contribution = -244.18564624 Ry smearing contrib. (-TS) = -0.00012189 Ry convergence has been achieved in 8 iterations Writing output data file TaN.save init_run : 2.07s CPU 1.10s WALL ( 1 calls) electrons : 41.41s CPU 21.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 0.81s WALL ( 1 calls) potinit : 0.13s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 34.55s CPU 18.11s WALL ( 8 calls) sum_band : 5.82s CPU 3.09s WALL ( 8 calls) v_of_rho : 0.11s CPU 0.06s WALL ( 9 calls) v_h : 0.07s CPU 0.03s WALL ( 9 calls) v_xc : 0.04s CPU 0.02s WALL ( 9 calls) newd : 1.03s CPU 0.55s WALL ( 9 calls) mix_rho : 0.03s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 612 calls) cegterg : 34.00s CPU 17.81s WALL ( 288 calls) Called by sum_band: sum_band:bec : 2.10s CPU 1.08s WALL ( 288 calls) addusdens : 0.20s CPU 0.13s WALL ( 8 calls) Called by *egterg: h_psi : 18.05s CPU 9.69s WALL ( 1077 calls) s_psi : 1.40s CPU 0.75s WALL ( 1077 calls) g_psi : 0.02s CPU 0.01s WALL ( 753 calls) cdiaghg : 13.56s CPU 6.91s WALL ( 1041 calls) cegterg:over : 0.82s CPU 0.42s WALL ( 753 calls) cegterg:upda : 0.48s CPU 0.24s WALL ( 753 calls) cegterg:last : 0.24s CPU 0.12s WALL ( 288 calls) cdiaghg:chol : 0.66s CPU 0.35s WALL ( 1041 calls) cdiaghg:inve : 0.34s CPU 0.16s WALL ( 1041 calls) cdiaghg:para : 0.79s CPU 0.37s WALL ( 2082 calls) Called by h_psi: h_psi:vloc : 15.31s CPU 8.25s WALL ( 1077 calls) h_psi:vnl : 2.72s CPU 1.43s WALL ( 1077 calls) add_vuspsi : 1.69s CPU 0.88s WALL ( 1077 calls) General routines calbec : 1.37s CPU 0.73s WALL ( 1365 calls) fft : 0.16s CPU 0.08s WALL ( 263 calls) ffts : 0.02s CPU 0.01s WALL ( 68 calls) fftw : 17.19s CPU 9.21s WALL ( 163864 calls) interpolate : 0.05s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 10.75s CPU 5.76s WALL ( 164195 calls) PWSCF : 45.88s CPU 26.94s WALL This run was terminated on: 4:25:17 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=