Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:26: 2 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 B.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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 62 17 3719 2760 386 Max 76 63 18 3727 2786 392 Sum 5461 4507 1225 268123 199537 27989 bravais-lattice index = 14 lattice parameter (alat) = 15.6073 a.u. unit-cell volume = 2688.2215 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.607261 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 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 Na 9.00 22.98980 Na( 1.00) B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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 =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 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 =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 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 =( -0.2500000 ) ( 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 268123 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 199537 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.24 Mb ( 698, 116) NL pseudopotentials 1.49 Mb ( 349, 280) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3726) G-vector shells 0.01 Mb ( 1086) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.94 Mb ( 698, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.99 Mb ( 280, 2, 116) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 95.98647, renormalised to 96.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 51.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 21.8 secs total energy = -469.18970106 Ry Harris-Foulkes estimate = -471.60478325 Ry estimated scf accuracy < 3.51049605 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 3.0 total cpu time spent up to now is 36.0 secs total energy = -468.88938747 Ry Harris-Foulkes estimate = -471.27611048 Ry estimated scf accuracy < 5.19519686 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 3.0 total cpu time spent up to now is 49.1 secs total energy = -470.09800241 Ry Harris-Foulkes estimate = -470.59869552 Ry estimated scf accuracy < 1.47827511 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 2.0 total cpu time spent up to now is 59.7 secs total energy = -470.30978760 Ry Harris-Foulkes estimate = -470.31304392 Ry estimated scf accuracy < 0.00782911 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-06, avg # of iterations = 3.2 total cpu time spent up to now is 74.6 secs total energy = -470.31325834 Ry Harris-Foulkes estimate = -470.31366796 Ry estimated scf accuracy < 0.00103184 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 2.0 total cpu time spent up to now is 85.5 secs total energy = -470.31338793 Ry Harris-Foulkes estimate = -470.31340216 Ry estimated scf accuracy < 0.00004277 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-08, avg # of iterations = 3.0 total cpu time spent up to now is 98.4 secs total energy = -470.31339692 Ry Harris-Foulkes estimate = -470.31339697 Ry estimated scf accuracy < 0.00000096 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-10, avg # of iterations = 2.2 total cpu time spent up to now is 111.3 secs total energy = -470.31339708 Ry Harris-Foulkes estimate = -470.31339712 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 2.3 total cpu time spent up to now is 123.9 secs total energy = -470.31339709 Ry Harris-Foulkes estimate = -470.31339712 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-11, avg # of iterations = 2.0 total cpu time spent up to now is 135.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24933 PWs) bands (ev): -50.0881 -50.0881 -50.0880 -50.0880 -22.1518 -22.1518 -22.1517 -22.1517 -21.9742 -21.9742 -21.9742 -21.9742 -21.9742 -21.9742 -21.9742 -21.9742 -18.4584 -18.4584 -18.4059 -18.4059 -18.2746 -18.2746 -18.2743 -18.2743 -18.2742 -18.2742 -18.2591 -18.2591 -18.2587 -18.2587 -18.2587 -18.2587 -12.3152 -12.3152 -12.2893 -12.2893 -7.9812 -7.9812 -7.9812 -7.9812 -7.9811 -7.9811 -7.9117 -7.9117 -7.9116 -7.9116 -7.9116 -7.9116 -5.1877 -5.1877 -5.0428 -5.0428 -4.7086 -4.7086 -4.7086 -4.7086 -4.7080 -4.7080 -4.6996 -4.6996 -4.6996 -4.6996 -4.6443 -4.6443 -4.6379 -4.6379 -4.6379 -4.6379 -4.2586 -4.2586 -4.2586 -4.2586 -3.9863 -3.9863 -3.9863 -3.9863 -3.9861 -3.9861 -3.8976 -3.8976 -3.8904 -3.8904 -3.8904 -3.8904 -3.7684 -3.7684 -3.7609 -3.7609 -3.7609 -3.7609 -3.6857 -3.6857 -3.6834 -3.6834 -3.6833 -3.6833 3.1944 3.1944 3.2040 3.2040 3.2040 3.2040 3.6804 3.6804 3.6881 3.6881 3.6881 3.6881 3.6912 3.6912 3.6912 3.6912 3.7014 3.7014 3.7014 3.7014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 24885 PWs) bands (ev): -50.0880 -50.0880 -50.0880 -50.0880 -22.1518 -22.1518 -22.1517 -22.1517 -21.9743 -21.9743 -21.9742 -21.9742 -21.9741 -21.9741 -21.9741 -21.9741 -18.4490 -18.4490 -18.4072 -18.4072 -18.2810 -18.2810 -18.2722 -18.2722 -18.2720 -18.2720 -18.2613 -18.2613 -18.2610 -18.2610 -18.2610 -18.2610 -12.3103 -12.3103 -12.2899 -12.2899 -7.9790 -7.9790 -7.9771 -7.9771 -7.9770 -7.9770 -7.9290 -7.9290 -7.9116 -7.9116 -7.9116 -7.9116 -5.1716 -5.1716 -5.0164 -5.0164 -4.7596 -4.7596 -4.7559 -4.7559 -4.7531 -4.7531 -4.6863 -4.6863 -4.6849 -4.6849 -4.6317 -4.6317 -4.6039 -4.6039 -4.5999 -4.5999 -4.3011 -4.3011 -4.3006 -4.3006 -3.9679 -3.9679 -3.9657 -3.9657 -3.9282 -3.9282 -3.8766 -3.8766 -3.8690 -3.8690 -3.8682 -3.8682 -3.8006 -3.8006 -3.7946 -3.7946 -3.7808 -3.7808 -3.7212 -3.7212 -3.6739 -3.6739 -3.6719 -3.6719 3.2339 3.2339 3.2834 3.2834 3.2892 3.2892 3.5717 3.5717 3.6687 3.6687 3.6708 3.6708 3.7406 3.7406 3.7413 3.7413 3.7695 3.7695 3.7749 3.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 24958 PWs) bands (ev): -50.0881 -50.0881 -50.0880 -50.0880 -22.1518 -22.1518 -22.1518 -22.1518 -21.9743 -21.9743 -21.9743 -21.9743 -21.9741 -21.9741 -21.9741 -21.9741 -18.4362 -18.4362 -18.4116 -18.4116 -18.2873 -18.2873 -18.2670 -18.2670 -18.2668 -18.2668 -18.2665 -18.2665 -18.2662 -18.2662 -18.2638 -18.2638 -12.3044 -12.3044 -12.2916 -12.2916 -7.9729 -7.9729 -7.9728 -7.9728 -7.9709 -7.9709 -7.9522 -7.9522 -7.9118 -7.9118 -7.9117 -7.9117 -5.1665 -5.1665 -4.9803 -4.9803 -4.7788 -4.7788 -4.7731 -4.7731 -4.7607 -4.7607 -4.7018 -4.7018 -4.7001 -4.7001 -4.6737 -4.6737 -4.5417 -4.5417 -4.5383 -4.5383 -4.3619 -4.3619 -4.3610 -4.3610 -3.9307 -3.9307 -3.9274 -3.9274 -3.8612 -3.8612 -3.8608 -3.8608 -3.8443 -3.8443 -3.8357 -3.8357 -3.8308 -3.8308 -3.8268 -3.8268 -3.8125 -3.8125 -3.7957 -3.7957 -3.6669 -3.6669 -3.6646 -3.6646 3.3217 3.3217 3.3834 3.3834 3.3896 3.3896 3.4131 3.4131 3.6319 3.6319 3.6340 3.6340 3.8135 3.8135 3.8150 3.8150 3.8510 3.8510 3.8572 3.8572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 24885 PWs) bands (ev): -50.0880 -50.0880 -50.0880 -50.0880 -22.1518 -22.1518 -22.1517 -22.1517 -21.9743 -21.9743 -21.9742 -21.9742 -21.9741 -21.9741 -21.9741 -21.9741 -18.4490 -18.4490 -18.4072 -18.4072 -18.2810 -18.2810 -18.2722 -18.2722 -18.2720 -18.2720 -18.2613 -18.2613 -18.2610 -18.2610 -18.2610 -18.2610 -12.3103 -12.3103 -12.2899 -12.2899 -7.9791 -7.9791 -7.9771 -7.9771 -7.9770 -7.9770 -7.9290 -7.9290 -7.9116 -7.9116 -7.9116 -7.9116 -5.1716 -5.1716 -5.0164 -5.0164 -4.7596 -4.7596 -4.7559 -4.7559 -4.7531 -4.7531 -4.6863 -4.6863 -4.6849 -4.6849 -4.6317 -4.6317 -4.6039 -4.6039 -4.6000 -4.6000 -4.3011 -4.3011 -4.3006 -4.3006 -3.9679 -3.9679 -3.9656 -3.9656 -3.9282 -3.9282 -3.8766 -3.8766 -3.8690 -3.8690 -3.8682 -3.8682 -3.8006 -3.8006 -3.7946 -3.7946 -3.7808 -3.7808 -3.7212 -3.7212 -3.6739 -3.6739 -3.6719 -3.6719 3.2339 3.2339 3.2834 3.2834 3.2892 3.2892 3.5717 3.5717 3.6687 3.6687 3.6708 3.6708 3.7406 3.7406 3.7413 3.7413 3.7695 3.7695 3.7749 3.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 24933 PWs) bands (ev): -50.0881 -50.0881 -50.0880 -50.0880 -22.1518 -22.1518 -22.1517 -22.1517 -21.9743 -21.9743 -21.9743 -21.9743 -21.9741 -21.9741 -21.9741 -21.9741 -18.4456 -18.4456 -18.4077 -18.4077 -18.2777 -18.2777 -18.2747 -18.2747 -18.2746 -18.2746 -18.2675 -18.2675 -18.2586 -18.2586 -18.2585 -18.2585 -12.3086 -12.3086 -12.2903 -12.2903 -7.9833 -7.9833 -7.9735 -7.9735 -7.9733 -7.9733 -7.9344 -7.9344 -7.9117 -7.9117 -7.9115 -7.9115 -5.1535 -5.1535 -5.0322 -5.0322 -4.7896 -4.7896 -4.7885 -4.7885 -4.7502 -4.7502 -4.6404 -4.6404 -4.6388 -4.6388 -4.6295 -4.6295 -4.6293 -4.6293 -4.5929 -4.5929 -4.3233 -4.3233 -4.3122 -4.3122 -3.9610 -3.9610 -3.9501 -3.9501 -3.9469 -3.9469 -3.8965 -3.8965 -3.8403 -3.8403 -3.8389 -3.8389 -3.8018 -3.8018 -3.7952 -3.7952 -3.7943 -3.7943 -3.7472 -3.7472 -3.6678 -3.6678 -3.6674 -3.6674 3.2790 3.2790 3.2852 3.2852 3.2997 3.2997 3.5853 3.5853 3.6477 3.6477 3.6856 3.6856 3.7101 3.7101 3.7160 3.7160 3.8133 3.8133 3.8230 3.8230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 24880 PWs) bands (ev): -50.0880 -50.0880 -50.0880 -50.0880 -22.1517 -22.1517 -22.1517 -22.1517 -21.9743 -21.9743 -21.9742 -21.9742 -21.9741 -21.9741 -21.9740 -21.9740 -18.4315 -18.4315 -18.4131 -18.4131 -18.2860 -18.2860 -18.2737 -18.2737 -18.2725 -18.2725 -18.2669 -18.2669 -18.2612 -18.2612 -18.2607 -18.2607 -12.3018 -12.3018 -12.2928 -12.2928 -7.9881 -7.9881 -7.9694 -7.9694 -7.9647 -7.9647 -7.9364 -7.9364 -7.9242 -7.9242 -7.9114 -7.9114 -5.1431 -5.1431 -5.0197 -5.0197 -4.8230 -4.8230 -4.7894 -4.7894 -4.7533 -4.7533 -4.6689 -4.6689 -4.6496 -4.6496 -4.6428 -4.6428 -4.5415 -4.5415 -4.5339 -4.5339 -4.3960 -4.3960 -4.3901 -4.3901 -3.9328 -3.9328 -3.9073 -3.9073 -3.8868 -3.8868 -3.8793 -3.8793 -3.8492 -3.8492 -3.8416 -3.8416 -3.8352 -3.8352 -3.8209 -3.8209 -3.7888 -3.7888 -3.7431 -3.7431 -3.6981 -3.6981 -3.6649 -3.6649 3.3336 3.3336 3.3741 3.3741 3.3995 3.3995 3.4587 3.4587 3.6145 3.6145 3.7141 3.7141 3.7333 3.7333 3.8219 3.8219 3.8672 3.8672 3.8978 3.8978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 24906 PWs) bands (ev): -50.0880 -50.0880 -50.0880 -50.0880 -22.1518 -22.1518 -22.1517 -22.1517 -21.9743 -21.9743 -21.9742 -21.9742 -21.9741 -21.9741 -21.9741 -21.9741 -18.4370 -18.4370 -18.4106 -18.4106 -18.2860 -18.2860 -18.2735 -18.2735 -18.2669 -18.2669 -18.2663 -18.2663 -18.2647 -18.2647 -18.2604 -18.2604 -12.3044 -12.3044 -12.2916 -12.2916 -7.9889 -7.9889 -7.9732 -7.9732 -7.9610 -7.9610 -7.9300 -7.9300 -7.9276 -7.9276 -7.9113 -7.9113 -5.1612 -5.1612 -4.9907 -4.9907 -4.8055 -4.8055 -4.8004 -4.8004 -4.7687 -4.7687 -4.6574 -4.6574 -4.6478 -4.6478 -4.6401 -4.6401 -4.5705 -4.5705 -4.5689 -4.5689 -4.3621 -4.3621 -4.3610 -4.3610 -3.9453 -3.9453 -3.9298 -3.9298 -3.8858 -3.8858 -3.8768 -3.8768 -3.8424 -3.8424 -3.8321 -3.8321 -3.8253 -3.8253 -3.8240 -3.8240 -3.8028 -3.8028 -3.7238 -3.7238 -3.7053 -3.7053 -3.6679 -3.6679 3.3117 3.3117 3.3261 3.3261 3.3923 3.3923 3.4825 3.4825 3.6327 3.6327 3.7203 3.7203 3.7239 3.7239 3.8096 3.8096 3.8270 3.8270 3.8674 3.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 24958 PWs) bands (ev): -50.0881 -50.0881 -50.0880 -50.0880 -22.1518 -22.1518 -22.1518 -22.1518 -21.9743 -21.9743 -21.9743 -21.9743 -21.9741 -21.9741 -21.9741 -21.9741 -18.4362 -18.4362 -18.4116 -18.4116 -18.2873 -18.2873 -18.2670 -18.2670 -18.2668 -18.2668 -18.2665 -18.2665 -18.2663 -18.2663 -18.2638 -18.2638 -12.3044 -12.3044 -12.2916 -12.2916 -7.9729 -7.9729 -7.9728 -7.9728 -7.9709 -7.9709 -7.9522 -7.9522 -7.9118 -7.9118 -7.9117 -7.9117 -5.1665 -5.1665 -4.9803 -4.9803 -4.7788 -4.7788 -4.7732 -4.7732 -4.7606 -4.7606 -4.7018 -4.7018 -4.7001 -4.7001 -4.6736 -4.6736 -4.5418 -4.5418 -4.5383 -4.5383 -4.3619 -4.3619 -4.3610 -4.3610 -3.9307 -3.9307 -3.9274 -3.9274 -3.8611 -3.8611 -3.8608 -3.8608 -3.8443 -3.8443 -3.8357 -3.8357 -3.8308 -3.8308 -3.8268 -3.8268 -3.8125 -3.8125 -3.7957 -3.7957 -3.6669 -3.6669 -3.6646 -3.6646 3.3217 3.3217 3.3834 3.3834 3.3896 3.3896 3.4131 3.4131 3.6319 3.6319 3.6340 3.6340 3.8135 3.8135 3.8150 3.8150 3.8510 3.8510 3.8572 3.8572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 24880 PWs) bands (ev): -50.0880 -50.0880 -50.0880 -50.0880 -22.1517 -22.1517 -22.1517 -22.1517 -21.9743 -21.9743 -21.9742 -21.9742 -21.9741 -21.9741 -21.9740 -21.9740 -18.4315 -18.4315 -18.4131 -18.4131 -18.2860 -18.2860 -18.2737 -18.2737 -18.2725 -18.2725 -18.2669 -18.2669 -18.2612 -18.2612 -18.2607 -18.2607 -12.3018 -12.3018 -12.2928 -12.2928 -7.9881 -7.9881 -7.9694 -7.9694 -7.9647 -7.9647 -7.9364 -7.9364 -7.9242 -7.9242 -7.9114 -7.9114 -5.1431 -5.1431 -5.0197 -5.0197 -4.8230 -4.8230 -4.7893 -4.7893 -4.7534 -4.7534 -4.6689 -4.6689 -4.6496 -4.6496 -4.6428 -4.6428 -4.5415 -4.5415 -4.5339 -4.5339 -4.3961 -4.3961 -4.3901 -4.3901 -3.9328 -3.9328 -3.9073 -3.9073 -3.8868 -3.8868 -3.8793 -3.8793 -3.8492 -3.8492 -3.8415 -3.8415 -3.8352 -3.8352 -3.8210 -3.8210 -3.7888 -3.7888 -3.7431 -3.7431 -3.6981 -3.6981 -3.6649 -3.6649 3.3336 3.3336 3.3741 3.3741 3.3996 3.3996 3.4587 3.4587 3.6145 3.6145 3.7141 3.7141 3.7333 3.7333 3.8219 3.8219 3.8672 3.8672 3.8978 3.8978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 24924 PWs) bands (ev): -50.0880 -50.0880 -50.0880 -50.0880 -22.1518 -22.1518 -22.1518 -22.1518 -21.9743 -21.9743 -21.9743 -21.9743 -21.9741 -21.9741 -21.9741 -21.9741 -18.4208 -18.4208 -18.4208 -18.4208 -18.2789 -18.2789 -18.2789 -18.2789 -18.2750 -18.2750 -18.2749 -18.2749 -18.2583 -18.2583 -18.2583 -18.2583 -12.2966 -12.2966 -12.2966 -12.2966 -7.9711 -7.9711 -7.9711 -7.9711 -7.9658 -7.9658 -7.9658 -7.9658 -7.9112 -7.9112 -7.9112 -7.9112 -5.0810 -5.0810 -5.0810 -5.0810 -4.8513 -4.8513 -4.8512 -4.8512 -4.6750 -4.6750 -4.6750 -4.6750 -4.6362 -4.6362 -4.6362 -4.6362 -4.4711 -4.4711 -4.4710 -4.4710 -4.4641 -4.4641 -4.4641 -4.4641 -3.8953 -3.8953 -3.8952 -3.8952 -3.8750 -3.8750 -3.8750 -3.8750 -3.8679 -3.8679 -3.8679 -3.8679 -3.8595 -3.8595 -3.8594 -3.8594 -3.7585 -3.7585 -3.7585 -3.7585 -3.6671 -3.6671 -3.6670 -3.6670 3.3702 3.3702 3.3702 3.3702 3.4552 3.4552 3.4552 3.4552 3.6323 3.6323 3.6323 3.6323 3.7471 3.7471 3.7471 3.7471 3.9631 3.9631 3.9631 3.9631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 24880 PWs) bands (ev): -50.0880 -50.0880 -50.0880 -50.0880 -22.1517 -22.1517 -22.1517 -22.1517 -21.9743 -21.9743 -21.9742 -21.9742 -21.9741 -21.9741 -21.9740 -21.9740 -18.4315 -18.4315 -18.4131 -18.4131 -18.2860 -18.2860 -18.2737 -18.2737 -18.2725 -18.2725 -18.2669 -18.2669 -18.2612 -18.2612 -18.2607 -18.2607 -12.3018 -12.3018 -12.2928 -12.2928 -7.9881 -7.9881 -7.9694 -7.9694 -7.9647 -7.9647 -7.9364 -7.9364 -7.9242 -7.9242 -7.9114 -7.9114 -5.1430 -5.1430 -5.0197 -5.0197 -4.8231 -4.8231 -4.7893 -4.7893 -4.7533 -4.7533 -4.6689 -4.6689 -4.6496 -4.6496 -4.6428 -4.6428 -4.5415 -4.5415 -4.5340 -4.5340 -4.3960 -4.3960 -4.3901 -4.3901 -3.9328 -3.9328 -3.9073 -3.9073 -3.8868 -3.8868 -3.8792 -3.8792 -3.8492 -3.8492 -3.8416 -3.8416 -3.8352 -3.8352 -3.8209 -3.8209 -3.7888 -3.7888 -3.7431 -3.7431 -3.6981 -3.6981 -3.6649 -3.6649 3.3336 3.3336 3.3741 3.3741 3.3995 3.3995 3.4587 3.4587 3.6145 3.6145 3.7141 3.7141 3.7333 3.7333 3.8219 3.8219 3.8672 3.8672 3.8978 3.8978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 24906 PWs) bands (ev): -50.0880 -50.0880 -50.0880 -50.0880 -22.1518 -22.1518 -22.1517 -22.1517 -21.9743 -21.9743 -21.9742 -21.9742 -21.9741 -21.9741 -21.9741 -21.9741 -18.4370 -18.4370 -18.4106 -18.4106 -18.2860 -18.2860 -18.2735 -18.2735 -18.2669 -18.2669 -18.2664 -18.2664 -18.2646 -18.2646 -18.2604 -18.2604 -12.3044 -12.3044 -12.2916 -12.2916 -7.9889 -7.9889 -7.9732 -7.9732 -7.9611 -7.9611 -7.9300 -7.9300 -7.9276 -7.9276 -7.9113 -7.9113 -5.1612 -5.1612 -4.9907 -4.9907 -4.8055 -4.8055 -4.8004 -4.8004 -4.7687 -4.7687 -4.6573 -4.6573 -4.6478 -4.6478 -4.6401 -4.6401 -4.5705 -4.5705 -4.5689 -4.5689 -4.3621 -4.3621 -4.3610 -4.3610 -3.9453 -3.9453 -3.9298 -3.9298 -3.8858 -3.8858 -3.8768 -3.8768 -3.8424 -3.8424 -3.8321 -3.8321 -3.8253 -3.8253 -3.8240 -3.8240 -3.8028 -3.8028 -3.7238 -3.7238 -3.7052 -3.7052 -3.6679 -3.6679 3.3116 3.3116 3.3261 3.3261 3.3923 3.3923 3.4825 3.4825 3.6327 3.6327 3.7203 3.7203 3.7239 3.7239 3.8096 3.8096 3.8270 3.8270 3.8674 3.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 24852 PWs) bands (ev): -50.0880 -50.0880 -50.0880 -50.0880 -22.1517 -22.1517 -22.1517 -22.1517 -21.9743 -21.9743 -21.9742 -21.9742 -21.9741 -21.9741 -21.9740 -21.9740 -18.4208 -18.4208 -18.4206 -18.4206 -18.2837 -18.2837 -18.2836 -18.2836 -18.2661 -18.2661 -18.2661 -18.2661 -18.2625 -18.2625 -18.2624 -18.2624 -12.2966 -12.2966 -12.2966 -12.2966 -7.9858 -7.9858 -7.9857 -7.9857 -7.9392 -7.9392 -7.9390 -7.9390 -7.9234 -7.9234 -7.9233 -7.9233 -5.0937 -5.0937 -5.0909 -5.0909 -4.7945 -4.7945 -4.7909 -4.7909 -4.7180 -4.7180 -4.7176 -4.7176 -4.6451 -4.6451 -4.6447 -4.6447 -4.4720 -4.4720 -4.4719 -4.4719 -4.4676 -4.4676 -4.4673 -4.4673 -3.8910 -3.8910 -3.8880 -3.8880 -3.8873 -3.8873 -3.8853 -3.8853 -3.8711 -3.8711 -3.8656 -3.8656 -3.8335 -3.8335 -3.8308 -3.8308 -3.7424 -3.7424 -3.7413 -3.7413 -3.6967 -3.6967 -3.6960 -3.6960 3.3745 3.3745 3.3749 3.3749 3.4229 3.4229 3.4289 3.4289 3.6616 3.6616 3.6638 3.6638 3.8410 3.8410 3.8443 3.8443 3.8625 3.8625 3.8632 3.8632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.7729 ev ! total energy = -470.31339710 Ry Harris-Foulkes estimate = -470.31339711 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -395.73877257 Ry hartree contribution = 224.11616023 Ry xc contribution = -117.49302150 Ry ewald contribution = -181.19776326 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file NaBxCNx4.save init_run : 5.70s CPU 5.82s WALL ( 1 calls) electrons : 125.45s CPU 127.58s WALL ( 1 calls) Called by init_run: wfcinit : 5.12s CPU 5.20s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 108.09s CPU 109.99s WALL ( 10 calls) sum_band : 16.62s CPU 16.78s WALL ( 10 calls) v_of_rho : 0.17s CPU 0.16s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.15s CPU 0.15s WALL ( 11 calls) newd : 0.38s CPU 0.38s WALL ( 11 calls) mix_rho : 0.11s CPU 0.12s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.27s WALL ( 273 calls) cegterg : 105.20s CPU 106.89s WALL ( 130 calls) Called by sum_band: sum_band:bec : 0.27s CPU 0.29s WALL ( 130 calls) addusdens : 0.30s CPU 0.33s WALL ( 10 calls) Called by *egterg: h_psi : 85.92s CPU 86.68s WALL ( 464 calls) s_psi : 3.22s CPU 3.19s WALL ( 464 calls) g_psi : 0.15s CPU 0.11s WALL ( 321 calls) cdiaghg : 10.10s CPU 10.10s WALL ( 451 calls) cegterg:over : 4.10s CPU 4.16s WALL ( 321 calls) cegterg:upda : 2.96s CPU 3.03s WALL ( 321 calls) cegterg:last : 1.23s CPU 1.23s WALL ( 130 calls) cdiaghg:chol : 0.55s CPU 0.49s WALL ( 451 calls) cdiaghg:inve : 0.28s CPU 0.33s WALL ( 451 calls) cdiaghg:para : 0.71s CPU 0.67s WALL ( 902 calls) Called by h_psi: h_psi:vloc : 78.68s CPU 79.38s WALL ( 464 calls) h_psi:vnl : 7.07s CPU 7.11s WALL ( 464 calls) add_vuspsi : 3.18s CPU 3.19s WALL ( 464 calls) General routines calbec : 5.24s CPU 5.28s WALL ( 594 calls) fft : 0.37s CPU 0.38s WALL ( 325 calls) ffts : 0.07s CPU 0.08s WALL ( 84 calls) fftw : 88.70s CPU 89.48s WALL ( 198436 calls) interpolate : 0.19s CPU 0.18s WALL ( 84 calls) Parallel routines fft_scatter : 38.06s CPU 38.54s WALL ( 198845 calls) PWSCF : 2m18.31s CPU 2m23.64s WALL This run was terminated on: 4:28:26 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=