Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:45:25 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 12 3 1004 542 87 Max 19 13 4 1021 557 100 Sum 673 439 139 36417 19693 3307 bravais-lattice index = 14 lattice parameter (alat) = 5.4802 a.u. unit-cell volume = 367.3959 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 325.0000 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)= 5.480205 celldm(2)= 1.000000 celldm(3)= 2.577586 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 2.577586 ) 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 0.387960 ) PseudoPot. # 1 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 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 atomic species valence mass pseudopotential Re 15.00 186.20700 Re( 1.00) B 3.00 10.81100 B( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 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= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.1293200), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.1293200), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.1293200), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.1293200), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.1293200), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.1293200), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.1293200), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.1293200), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.1293200), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.1293200), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.1293200), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.1293200), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.1293200), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.1293200), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.1293200), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.1293200), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.1293200), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.1293200), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.1293200), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 36417 G-vectors FFT dimensions: ( 32, 32, 81) Smooth grid: 19693 G-vectors FFT dimensions: ( 25, 25, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 146, 58) NL pseudopotentials 0.17 Mb ( 73, 152) Each V/rho on FFT grid 0.05 Mb ( 3072) Each G-vector array 0.01 Mb ( 1017) G-vector shells 0.00 Mb ( 518) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 146, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.27 Mb ( 152, 2, 58) Arrays for rho mixing 0.38 Mb ( 3072, 8) Initial potential from superposition of free atoms starting charge 47.99768, renormalised to 48.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 21.4 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 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 4.9 secs total energy = -393.01240410 Ry Harris-Foulkes estimate = -394.50495518 Ry estimated scf accuracy < 1.82756508 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 3.6 total cpu time spent up to now is 8.4 secs total energy = -392.84494368 Ry Harris-Foulkes estimate = -395.94358746 Ry estimated scf accuracy < 8.53895821 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 3.3 total cpu time spent up to now is 11.3 secs total energy = -394.14081828 Ry Harris-Foulkes estimate = -394.14338171 Ry estimated scf accuracy < 0.01052941 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-05, avg # of iterations = 4.6 total cpu time spent up to now is 14.7 secs total energy = -394.14449240 Ry Harris-Foulkes estimate = -394.14424804 Ry estimated scf accuracy < 0.00101755 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-06, avg # of iterations = 3.7 total cpu time spent up to now is 17.4 secs total energy = -394.14422914 Ry Harris-Foulkes estimate = -394.14470675 Ry estimated scf accuracy < 0.00111564 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-06, avg # of iterations = 3.7 total cpu time spent up to now is 20.4 secs total energy = -394.14416058 Ry Harris-Foulkes estimate = -394.14511003 Ry estimated scf accuracy < 0.00609454 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-06, avg # of iterations = 3.6 total cpu time spent up to now is 23.2 secs total energy = -394.14461207 Ry Harris-Foulkes estimate = -394.14462731 Ry estimated scf accuracy < 0.00005232 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 1.9 total cpu time spent up to now is 25.3 secs total energy = -394.14462001 Ry Harris-Foulkes estimate = -394.14462034 Ry estimated scf accuracy < 0.00000167 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-09, avg # of iterations = 3.0 total cpu time spent up to now is 27.8 secs total energy = -394.14462035 Ry Harris-Foulkes estimate = -394.14462042 Ry estimated scf accuracy < 0.00000024 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-10, avg # of iterations = 2.3 total cpu time spent up to now is 30.0 secs total energy = -394.14462038 Ry Harris-Foulkes estimate = -394.14462041 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 1.9 total cpu time spent up to now is 32.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2445 PWs) bands (ev): -57.0871 -57.0871 -57.0870 -57.0870 -27.0245 -27.0245 -27.0188 -27.0188 -16.4351 -16.4351 -16.3905 -16.3905 -15.8657 -15.8657 -15.8624 -15.8624 4.0094 4.0094 5.6230 5.6230 10.2203 10.2203 14.5621 14.5621 15.1225 15.1225 17.7790 17.7790 17.9290 17.9290 18.0247 18.0247 18.3515 18.3515 18.3750 18.3750 18.6197 18.6197 18.7448 18.7448 19.3397 19.3397 19.3734 19.3734 22.4097 22.4097 22.5206 22.5206 22.5672 22.5672 22.8810 22.8810 23.0685 23.0685 23.2886 23.2886 24.4046 24.4046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1293 ( 2445 PWs) bands (ev): -57.0871 -57.0871 -57.0870 -57.0870 -27.0230 -27.0230 -27.0203 -27.0203 -16.4239 -16.4239 -16.4017 -16.4017 -15.8648 -15.8648 -15.8633 -15.8633 4.3213 4.3213 5.0951 5.0951 11.1185 11.1185 12.9349 12.9349 16.4448 16.4448 17.5241 17.5241 17.7208 17.7208 17.8911 17.8911 17.9963 17.9963 18.1848 18.1848 19.0506 19.0506 19.1101 19.1101 19.9162 19.9162 19.9487 19.9487 21.1427 21.1427 21.2888 21.2888 22.0405 22.0405 22.3338 22.3338 24.5134 24.5134 24.6227 24.6227 24.7238 24.7238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 2471 PWs) bands (ev): -57.0824 -57.0824 -57.0822 -57.0822 -27.0383 -27.0383 -27.0332 -27.0332 -16.4434 -16.4434 -16.4016 -16.4016 -15.9243 -15.9243 -15.9214 -15.9214 4.2495 4.2495 5.7730 5.7730 10.5979 10.5979 14.8739 14.8739 14.9875 14.9875 16.3396 16.3396 16.5115 16.5115 16.7609 16.7609 17.0894 17.0894 17.8772 17.8772 18.9118 18.9118 19.4537 19.4537 20.6066 20.6066 21.2085 21.2085 21.5781 21.5781 21.7485 21.7485 22.1750 22.1750 22.4895 22.4895 24.3157 24.3157 24.8207 24.8207 25.4498 25.4498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1293 ( 2483 PWs) bands (ev): -57.0823 -57.0823 -57.0823 -57.0823 -27.0370 -27.0370 -27.0345 -27.0345 -16.4330 -16.4330 -16.4121 -16.4121 -15.9236 -15.9236 -15.9222 -15.9222 4.5487 4.5487 5.2832 5.2832 11.4455 11.4455 13.1752 13.1752 16.2064 16.2064 16.3993 16.3993 16.6014 16.6014 16.8326 16.8326 16.9955 16.9955 17.5774 17.5774 19.0348 19.0348 19.6597 19.6597 20.0600 20.0600 20.7750 20.7750 21.3608 21.3608 21.8491 21.8491 22.4794 22.4794 23.0496 23.0496 24.5079 24.5079 24.8931 24.8931 25.6262 25.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 2479 PWs) bands (ev): -57.0700 -57.0700 -57.0699 -57.0699 -27.0735 -27.0735 -27.0691 -27.0691 -16.4737 -16.4737 -16.4402 -16.4402 -16.0585 -16.0585 -16.0546 -16.0546 4.9473 4.9473 6.2293 6.2293 11.5832 11.5832 13.6380 13.6380 14.0729 14.0729 15.1644 15.1644 15.2093 15.2093 15.7762 15.7762 16.0137 16.0137 17.3932 17.3932 18.6519 18.6519 19.5537 19.5537 20.8375 20.8375 21.2946 21.2946 21.4358 21.4358 22.4698 22.4698 22.7208 22.7208 23.9625 23.9625 25.4120 25.4120 26.0166 26.0166 26.6932 26.6932 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 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1293 ( 2480 PWs) bands (ev): -57.0700 -57.0700 -57.0699 -57.0699 -27.0724 -27.0724 -27.0702 -27.0702 -16.4653 -16.4653 -16.4486 -16.4486 -16.0576 -16.0576 -16.0556 -16.0556 5.2087 5.2087 5.8336 5.8336 12.2880 12.2880 13.4955 13.4955 13.9932 13.9932 14.2673 14.2673 15.3529 15.3529 15.7630 15.7630 16.5871 16.5871 17.2621 17.2621 18.6394 18.6394 18.9198 18.9198 21.0073 21.0073 21.3762 21.3762 22.0148 22.0148 22.7454 22.7454 23.0397 23.0397 23.9085 23.9085 24.6106 24.6106 25.6970 25.6970 26.5560 26.5560 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 0.2162 0.2162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2465 PWs) bands (ev): -57.0559 -57.0559 -57.0558 -57.0558 -27.1137 -27.1137 -27.1107 -27.1107 -16.5345 -16.5345 -16.5149 -16.5149 -16.1759 -16.1759 -16.1687 -16.1687 6.0514 6.0514 7.0070 7.0070 11.3871 11.3871 11.5253 11.5253 13.4103 13.4103 14.0880 14.0880 15.0171 15.0171 15.1797 15.1797 16.1902 16.1902 16.7479 16.7479 18.3565 18.3565 18.4091 18.4091 20.9162 20.9162 22.1785 22.1785 22.8179 22.8179 23.0489 23.0489 23.9018 23.9018 24.9323 24.9323 25.8296 25.8296 25.9883 25.9883 26.8632 26.8632 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 0.3116 0.3116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1293 ( 2459 PWs) bands (ev): -57.0558 -57.0558 -57.0558 -57.0558 -27.1129 -27.1129 -27.1114 -27.1114 -16.5296 -16.5296 -16.5198 -16.5198 -16.1741 -16.1741 -16.1705 -16.1705 6.2503 6.2503 6.7191 6.7191 11.4763 11.4763 11.7040 11.7040 13.5844 13.5844 14.2925 14.2925 14.5056 14.5056 14.8346 14.8346 16.3460 16.3460 16.5911 16.5911 18.4004 18.4004 18.5184 18.5184 21.5600 21.5600 22.4463 22.4463 22.8147 22.8147 23.0448 23.0448 23.8894 23.8894 24.3534 24.3534 24.7199 24.7199 25.2618 25.2618 27.1369 27.1369 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 0.5302 0.5302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 2447 PWs) bands (ev): -57.0466 -57.0466 -57.0465 -57.0465 -27.1400 -27.1400 -27.1383 -27.1383 -16.5940 -16.5940 -16.5861 -16.5861 -16.2269 -16.2269 -16.2182 -16.2182 7.4804 7.4804 8.1086 8.1086 9.4470 9.4470 9.6943 9.6943 13.5432 13.5432 14.4924 14.4924 14.6853 14.6853 15.0434 15.0434 16.0164 16.0164 16.6291 16.6291 17.6730 17.6730 18.0067 18.0067 20.6104 20.6104 23.2711 23.2711 24.0189 24.0189 24.6141 24.6141 24.9620 24.9620 25.0741 25.0741 25.2531 25.2531 25.8568 25.8568 27.2253 27.2253 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 0.0001 0.0001 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 0.5132 0.1293 ( 2454 PWs) bands (ev): -57.0466 -57.0466 -57.0465 -57.0465 -27.1396 -27.1396 -27.1387 -27.1387 -16.5921 -16.5921 -16.5881 -16.5881 -16.2247 -16.2247 -16.2204 -16.2204 7.5704 7.5704 7.8770 7.8770 9.5713 9.5713 9.8304 9.8304 13.7750 13.7750 14.2961 14.2961 14.3602 14.3602 15.0414 15.0414 15.8312 15.8312 16.2429 16.2429 18.1956 18.1956 18.3825 18.3825 21.4682 21.4682 23.0857 23.0857 23.3485 23.3485 23.6169 23.6169 24.8391 24.8391 24.9415 24.9415 25.2163 25.2163 25.6901 25.6901 27.5638 27.5638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2477 PWs) bands (ev): -57.0737 -57.0737 -57.0737 -57.0737 -27.0628 -27.0628 -27.0582 -27.0582 -16.4615 -16.4615 -16.4250 -16.4250 -16.0223 -16.0223 -16.0181 -16.0181 4.7185 4.7185 6.0762 6.0762 11.2960 11.2960 14.4024 14.4024 14.9897 14.9897 15.1973 15.1973 15.2250 15.2250 15.5247 15.5247 15.7439 15.7439 18.5801 18.5801 18.7605 18.7605 19.2822 19.2822 19.9721 19.9721 21.4882 21.4882 22.0098 22.0098 22.1698 22.1698 22.7076 22.7076 23.1381 23.1381 25.7382 25.7382 25.8503 25.8503 26.0402 26.0402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1293 ( 2470 PWs) bands (ev): -57.0737 -57.0737 -57.0736 -57.0736 -27.0616 -27.0616 -27.0593 -27.0593 -16.4523 -16.4523 -16.4342 -16.4342 -16.0218 -16.0218 -16.0186 -16.0186 4.9925 4.9925 5.6524 5.6524 12.0470 12.0470 13.5330 13.5330 15.0480 15.0480 15.1241 15.1241 15.2025 15.2025 15.2591 15.2591 16.6354 16.6354 17.7662 17.7662 18.8692 18.8692 19.1667 19.1667 20.4015 20.4015 20.9677 20.9677 22.3259 22.3259 22.5431 22.5431 23.1280 23.1280 23.4606 23.4606 24.9845 24.9845 25.4718 25.4718 26.0574 26.0574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 2476 PWs) bands (ev): -57.0605 -57.0605 -57.0604 -57.0604 -27.1006 -27.1006 -27.0968 -27.0968 -16.5014 -16.5014 -16.4760 -16.4760 -16.1546 -16.1546 -16.1464 -16.1464 5.6204 5.6204 6.6937 6.6937 12.2030 12.2030 12.6314 12.6314 13.2923 13.2923 13.7441 13.7441 14.3220 14.3220 15.2284 15.2284 16.3184 16.3184 17.7735 17.7735 18.5817 18.5817 18.8165 18.8165 20.2302 20.2302 20.7129 20.7129 23.0239 23.0239 23.4780 23.4780 23.6752 23.6752 24.7085 24.7085 26.1396 26.1396 26.6487 26.6487 27.1772 27.1772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1293 ( 2464 PWs) bands (ev): -57.0605 -57.0605 -57.0604 -57.0604 -27.0998 -27.0998 -27.0975 -27.0975 -16.4950 -16.4950 -16.4823 -16.4823 -16.1538 -16.1538 -16.1470 -16.1470 5.8445 5.8445 6.3710 6.3710 12.5353 12.5353 12.8827 12.8827 13.2613 13.2613 13.8865 13.8865 14.1753 14.1753 14.5334 14.5334 16.6563 16.6563 17.2945 17.2945 18.4262 18.4262 18.7351 18.7351 21.0207 21.0207 21.2887 21.2887 22.8473 22.8473 23.3487 23.3487 23.7414 23.7414 24.2956 24.2956 25.3549 25.3549 25.9123 25.9123 27.1265 27.1265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 2467 PWs) bands (ev): -57.0489 -57.0489 -57.0487 -57.0487 -27.1341 -27.1341 -27.1310 -27.1310 -16.5570 -16.5570 -16.5449 -16.5449 -16.2429 -16.2429 -16.2323 -16.2323 6.8997 6.8997 7.6399 7.6399 10.5567 10.5567 10.6640 10.6640 13.0628 13.0628 13.6932 13.6932 14.2499 14.2499 15.1696 15.1696 16.3686 16.3686 16.9859 16.9859 17.9334 17.9334 18.7007 18.7007 19.9674 19.9674 22.0162 22.0162 24.0974 24.0974 24.4169 24.4169 24.6718 24.6718 25.0014 25.0014 26.3427 26.3427 26.5322 26.5322 27.1860 27.1860 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 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 = 0.1111 0.4491 0.1293 ( 2461 PWs) bands (ev): -57.0488 -57.0488 -57.0487 -57.0487 -27.1338 -27.1338 -27.1313 -27.1313 -16.5539 -16.5539 -16.5479 -16.5479 -16.2417 -16.2417 -16.2335 -16.2335 7.0473 7.0473 7.4098 7.4098 10.6126 10.6126 10.8007 10.8007 13.2094 13.2094 13.5323 13.5323 14.3038 14.3038 14.9542 14.9542 16.3758 16.3758 16.6304 16.6304 18.2308 18.2308 18.4071 18.4071 20.9909 20.9909 22.3106 22.3106 23.3748 23.3748 23.8957 23.8957 24.5005 24.5005 25.0529 25.0529 25.6296 25.6296 25.9040 25.9040 27.8642 27.8642 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 0.4155 0.4155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 2444 PWs) bands (ev): -57.0442 -57.0442 -57.0440 -57.0440 -27.1474 -27.1474 -27.1445 -27.1445 -16.5850 -16.5850 -16.5800 -16.5800 -16.2689 -16.2689 -16.2583 -16.2583 8.2079 8.2079 8.7184 8.7184 8.9643 8.9643 9.2234 9.2234 12.8305 12.8305 13.4937 13.4937 15.0435 15.0435 15.1943 15.1943 16.2043 16.2043 16.6797 16.6797 17.5851 17.5851 18.6618 18.6618 19.7185 19.7185 23.5834 23.5834 24.1876 24.1876 24.4148 24.4148 24.8902 24.8902 25.5400 25.5400 26.1280 26.1280 26.3382 26.3382 27.1018 27.1018 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 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 = 0.1111 0.5774 0.1293 ( 2462 PWs) bands (ev): -57.0442 -57.0442 -57.0442 -57.0442 -27.1474 -27.1474 -27.1447 -27.1447 -16.5840 -16.5840 -16.5812 -16.5812 -16.2677 -16.2677 -16.2597 -16.2597 8.1692 8.1692 8.4588 8.4588 9.1149 9.1149 9.4746 9.4746 12.9905 12.9905 13.3159 13.3159 14.6727 14.6727 15.4529 15.4529 16.0561 16.0561 16.3867 16.3867 18.0596 18.0596 18.1984 18.1984 21.0362 21.0362 23.0309 23.0309 23.7641 23.7641 23.9050 23.9050 25.0532 25.0532 25.1355 25.1355 25.5918 25.5918 26.5647 26.5647 28.1727 28.1727 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 0.9999 0.9999 0.2643 0.2643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2452 PWs) bands (ev): -57.0496 -57.0496 -57.0496 -57.0496 -27.1317 -27.1317 -27.1278 -27.1278 -16.5262 -16.5262 -16.5113 -16.5113 -16.2681 -16.2681 -16.2549 -16.2549 6.7020 6.7020 7.4820 7.4820 11.7877 11.7877 11.8730 11.8730 11.8900 11.8900 12.3109 12.3109 14.1405 14.1405 15.3181 15.3181 16.7111 16.7111 17.3009 17.3009 18.1185 18.1185 19.2448 19.2448 19.5685 19.5685 20.5299 20.5299 24.3090 24.3090 24.3469 24.3469 24.7193 24.7193 26.6025 26.6025 26.7270 26.7270 27.0974 27.0974 27.3306 27.3306 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 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 = 0.2222 0.3849 0.1293 ( 2461 PWs) bands (ev): -57.0497 -57.0497 -57.0496 -57.0496 -27.1315 -27.1315 -27.1281 -27.1281 -16.5225 -16.5225 -16.5150 -16.5150 -16.2675 -16.2675 -16.2556 -16.2556 6.8650 6.8650 7.2487 7.2487 11.8078 11.8078 12.0046 12.0046 12.0910 12.0910 12.1760 12.1760 14.3394 14.3394 14.9738 14.9738 16.7403 16.7403 17.0142 17.0142 18.0687 18.0687 18.5223 18.5223 20.5580 20.5580 21.4454 21.4454 23.1117 23.1117 24.2542 24.2542 25.0857 25.0857 25.2182 25.2182 26.6328 26.6328 27.2512 27.2512 27.4212 27.4212 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 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 = 0.2222 0.5132-0.0000 ( 2453 PWs) bands (ev): -57.0426 -57.0426 -57.0425 -57.0425 -27.1523 -27.1523 -27.1479 -27.1479 -16.5355 -16.5355 -16.5305 -16.5305 -16.3458 -16.3458 -16.3312 -16.3312 8.1236 8.1236 8.5939 8.5939 10.0119 10.0119 10.1348 10.1348 11.4929 11.4929 11.7699 11.7699 15.3581 15.3581 15.5577 15.5577 16.5805 16.5805 16.8524 16.8524 17.6518 17.6518 18.4090 18.4090 19.9994 19.9994 22.1089 22.1089 24.0891 24.0891 24.3449 24.3449 25.0899 25.0899 25.8460 25.8460 26.6283 26.6283 26.8840 26.8840 27.9103 27.9103 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 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 = 0.2222 0.5132 0.1293 ( 2445 PWs) bands (ev): -57.0425 -57.0425 -57.0424 -57.0424 -27.1522 -27.1522 -27.1479 -27.1479 -16.5343 -16.5343 -16.5318 -16.5318 -16.3451 -16.3451 -16.3316 -16.3316 8.1857 8.1857 8.4170 8.4170 10.0562 10.0562 10.2616 10.2616 11.5963 11.5963 11.7198 11.7198 15.2480 15.2480 15.6819 15.6819 16.5733 16.5733 16.7667 16.7667 17.5889 17.5889 17.7890 17.7890 20.8612 20.8612 22.3555 22.3555 23.2187 23.2187 24.3981 24.3981 25.4126 25.4126 25.9607 25.9607 26.7492 26.7492 27.4395 27.4395 28.0040 28.0040 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 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 = 0.3333 0.5774-0.0000 ( 2460 PWs) bands (ev): -57.0401 -57.0401 -57.0401 -57.0401 -27.1595 -27.1595 -27.1544 -27.1544 -16.4916 -16.4916 -16.4837 -16.4837 -16.4293 -16.4293 -16.4053 -16.4053 9.4644 9.4644 9.5400 9.5400 9.6052 9.6052 10.0783 10.0783 10.0909 10.0909 10.4660 10.4660 15.9592 15.9592 16.0655 16.0655 16.4177 16.4177 16.9014 16.9014 17.5161 17.5161 17.6265 17.6265 20.7649 20.7649 22.8191 22.8191 22.9667 22.9667 24.1865 24.1865 24.7432 24.7432 25.5675 25.5675 25.7506 25.7506 28.6098 28.6098 29.4197 29.4197 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 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 = 0.3333 0.5774 0.1293 ( 2445 PWs) bands (ev): -57.0400 -57.0400 -57.0400 -57.0400 -27.1594 -27.1594 -27.1543 -27.1543 -16.4916 -16.4916 -16.4844 -16.4844 -16.4284 -16.4284 -16.4052 -16.4052 9.2761 9.2761 9.2954 9.2954 9.7792 9.7792 10.1810 10.1810 10.3522 10.3522 10.4734 10.4734 16.2383 16.2383 16.2463 16.2463 16.4709 16.4709 16.7292 16.7292 16.9800 16.9800 17.1540 17.1540 21.1975 21.1975 22.5872 22.5872 23.4927 23.4927 23.5149 23.5149 25.8161 25.8161 26.1974 26.1974 26.3826 26.3826 27.8740 27.8740 28.5074 28.5074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1293 ( 2483 PWs) bands (ev): -57.0823 -57.0823 -57.0823 -57.0823 -27.0370 -27.0370 -27.0345 -27.0345 -16.4330 -16.4330 -16.4121 -16.4121 -15.9236 -15.9236 -15.9222 -15.9222 4.5487 4.5487 5.2832 5.2832 11.4455 11.4455 13.1752 13.1752 16.2064 16.2064 16.3993 16.3993 16.6014 16.6014 16.8326 16.8326 16.9955 16.9955 17.5774 17.5774 19.0348 19.0348 19.6597 19.6597 20.0600 20.0600 20.7751 20.7751 21.3608 21.3608 21.8491 21.8491 22.4794 22.4794 23.0496 23.0496 24.5080 24.5080 24.8931 24.8931 25.6262 25.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.1293 ( 2480 PWs) bands (ev): -57.0700 -57.0700 -57.0699 -57.0699 -27.0724 -27.0724 -27.0702 -27.0702 -16.4653 -16.4653 -16.4486 -16.4486 -16.0576 -16.0576 -16.0556 -16.0556 5.2087 5.2087 5.8336 5.8336 12.2880 12.2880 13.4955 13.4955 13.9933 13.9933 14.2672 14.2672 15.3529 15.3529 15.7630 15.7630 16.5871 16.5871 17.2621 17.2621 18.6394 18.6394 18.9198 18.9198 21.0073 21.0073 21.3761 21.3761 22.0148 22.0148 22.7454 22.7454 23.0397 23.0397 23.9085 23.9085 24.6106 24.6106 25.6969 25.6969 26.5559 26.5559 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 0.2162 0.2162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1293 ( 2459 PWs) bands (ev): -57.0558 -57.0558 -57.0558 -57.0558 -27.1129 -27.1129 -27.1114 -27.1114 -16.5296 -16.5296 -16.5198 -16.5198 -16.1741 -16.1741 -16.1705 -16.1705 6.2503 6.2503 6.7191 6.7191 11.4762 11.4762 11.7041 11.7041 13.5845 13.5845 14.2925 14.2925 14.5056 14.5056 14.8346 14.8346 16.3461 16.3461 16.5911 16.5911 18.4004 18.4004 18.5185 18.5185 21.5600 21.5600 22.4463 22.4463 22.8147 22.8147 23.0448 23.0448 23.8894 23.8894 24.3534 24.3534 24.7199 24.7199 25.2618 25.2618 27.1368 27.1368 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 0.5302 0.5302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1293 ( 2454 PWs) bands (ev): -57.0466 -57.0466 -57.0465 -57.0465 -27.1396 -27.1396 -27.1387 -27.1387 -16.5921 -16.5921 -16.5881 -16.5881 -16.2247 -16.2247 -16.2204 -16.2204 7.5704 7.5704 7.8770 7.8770 9.5713 9.5713 9.8305 9.8305 13.7750 13.7750 14.2962 14.2962 14.3602 14.3602 15.0413 15.0413 15.8312 15.8312 16.2429 16.2429 18.1955 18.1955 18.3825 18.3825 21.4682 21.4682 23.0857 23.0857 23.3485 23.3485 23.6169 23.6169 24.8391 24.8391 24.9415 24.9415 25.2163 25.2163 25.6902 25.6902 27.5637 27.5637 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.1293 ( 2464 PWs) bands (ev): -57.0605 -57.0605 -57.0604 -57.0604 -27.0998 -27.0998 -27.0975 -27.0975 -16.4950 -16.4950 -16.4823 -16.4823 -16.1538 -16.1538 -16.1470 -16.1470 5.8445 5.8445 6.3710 6.3710 12.5352 12.5352 12.8828 12.8828 13.2613 13.2613 13.8865 13.8865 14.1752 14.1752 14.5334 14.5334 16.6564 16.6564 17.2945 17.2945 18.4263 18.4263 18.7350 18.7350 21.0207 21.0207 21.2887 21.2887 22.8473 22.8473 23.3487 23.3487 23.7414 23.7414 24.2956 24.2956 25.3550 25.3550 25.9123 25.9123 27.1265 27.1265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.1293 ( 2461 PWs) bands (ev): -57.0488 -57.0488 -57.0487 -57.0487 -27.1338 -27.1338 -27.1313 -27.1313 -16.5539 -16.5539 -16.5479 -16.5479 -16.2417 -16.2417 -16.2335 -16.2335 7.0473 7.0473 7.4098 7.4098 10.6125 10.6125 10.8008 10.8008 13.2095 13.2095 13.5323 13.5323 14.3038 14.3038 14.9541 14.9541 16.3758 16.3758 16.6304 16.6304 18.2308 18.2308 18.4071 18.4071 20.9909 20.9909 22.3106 22.3106 23.3748 23.3748 23.8957 23.8957 24.5005 24.5005 25.0529 25.0529 25.6296 25.6296 25.9040 25.9040 27.8642 27.8642 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 0.4154 0.4154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.1293 ( 2445 PWs) bands (ev): -57.0425 -57.0425 -57.0424 -57.0424 -27.1522 -27.1522 -27.1479 -27.1479 -16.5343 -16.5343 -16.5318 -16.5318 -16.3451 -16.3451 -16.3316 -16.3316 8.1857 8.1857 8.4171 8.4171 10.0561 10.0561 10.2617 10.2617 11.5963 11.5963 11.7197 11.7197 15.2481 15.2481 15.6819 15.6819 16.5733 16.5733 16.7667 16.7667 17.5889 17.5889 17.7890 17.7890 20.8612 20.8612 22.3555 22.3555 23.2186 23.2186 24.3982 24.3982 25.4126 25.4126 25.9607 25.9607 26.7492 26.7492 27.4395 27.4395 28.0040 28.0040 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 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 23.8910 ev ! total energy = -394.14462039 Ry Harris-Foulkes estimate = -394.14462040 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.78263973 Ry hartree contribution = 46.33068080 Ry xc contribution = -99.09492087 Ry ewald contribution = -322.59739720 Ry smearing contrib. (-TS) = -0.00034338 Ry convergence has been achieved in 11 iterations Writing output data file ReB3.save init_run : 1.05s CPU 1.11s WALL ( 1 calls) electrons : 28.77s CPU 29.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.92s CPU 0.95s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 24.78s CPU 25.39s WALL ( 11 calls) sum_band : 3.56s CPU 3.63s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.02s WALL ( 12 calls) newd : 0.39s CPU 0.40s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 713 calls) cegterg : 23.92s CPU 24.46s WALL ( 341 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.90s WALL ( 341 calls) addusdens : 0.17s CPU 0.18s WALL ( 11 calls) Called by *egterg: h_psi : 13.04s CPU 13.34s WALL ( 1419 calls) s_psi : 1.09s CPU 1.06s WALL ( 1419 calls) g_psi : 0.02s CPU 0.03s WALL ( 1047 calls) cdiaghg : 8.67s CPU 8.79s WALL ( 1388 calls) cegterg:over : 0.73s CPU 0.75s WALL ( 1047 calls) cegterg:upda : 0.49s CPU 0.53s WALL ( 1047 calls) cegterg:last : 0.18s CPU 0.22s WALL ( 341 calls) cdiaghg:chol : 0.52s CPU 0.50s WALL ( 1388 calls) cdiaghg:inve : 0.25s CPU 0.31s WALL ( 1388 calls) cdiaghg:para : 0.48s CPU 0.52s WALL ( 2776 calls) Called by h_psi: h_psi:vloc : 10.57s CPU 10.72s WALL ( 1419 calls) h_psi:vnl : 2.43s CPU 2.58s WALL ( 1419 calls) add_vuspsi : 1.27s CPU 1.29s WALL ( 1419 calls) General routines calbec : 1.54s CPU 1.67s WALL ( 1760 calls) fft : 0.04s CPU 0.05s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 11.82s CPU 11.96s WALL ( 255136 calls) interpolate : 0.02s CPU 0.02s WALL ( 92 calls) Parallel routines fft_scatter : 5.21s CPU 5.39s WALL ( 255584 calls) PWSCF : 32.23s CPU 34.13s WALL This run was terminated on: 13:45:59 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=