Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:43:31 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 544 87 Max 19 13 4 1023 555 100 Sum 673 439 139 36441 19693 3307 bravais-lattice index = 14 lattice parameter (alat) = 5.4802 a.u. unit-cell volume = 367.5434 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 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)= 2.578621 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 2.578621 ) 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 0.387804 ) 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 0.1292681), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.1292681), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.1292681), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.1292681), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.1292681), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.1292681), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.1292681), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.1292681), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.1292681), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.1292681), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.1292681), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.1292681), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.1292681), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.1292681), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.1292681), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.1292681), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.1292681), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.1292681), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.1292681), 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: 36441 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 0.11 Mb ( 146, 50) NL pseudopotentials 0.14 Mb ( 73, 124) Each V/rho on FFT grid 0.05 Mb ( 3072) Each G-vector array 0.01 Mb ( 1006) G-vector shells 0.00 Mb ( 512) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 146, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.19 Mb ( 124, 2, 50) Arrays for rho mixing 0.38 Mb ( 3072, 8) Initial potential from superposition of free atoms starting charge 41.99824, renormalised to 42.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 20.2 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.2 secs total energy = -381.78977989 Ry Harris-Foulkes estimate = -382.55350707 Ry estimated scf accuracy < 0.98740482 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-03, avg # of iterations = 3.3 total cpu time spent up to now is 6.9 secs total energy = -381.68860052 Ry Harris-Foulkes estimate = -382.99526572 Ry estimated scf accuracy < 3.34683070 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-03, avg # of iterations = 2.9 total cpu time spent up to now is 9.2 secs total energy = -382.31387178 Ry Harris-Foulkes estimate = -382.32060273 Ry estimated scf accuracy < 0.02139472 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-05, avg # of iterations = 2.6 total cpu time spent up to now is 11.3 secs total energy = -382.31798499 Ry Harris-Foulkes estimate = -382.31803821 Ry estimated scf accuracy < 0.00042236 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 4.0 total cpu time spent up to now is 13.9 secs total energy = -382.31808948 Ry Harris-Foulkes estimate = -382.31817223 Ry estimated scf accuracy < 0.00025600 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-07, avg # of iterations = 2.5 total cpu time spent up to now is 15.9 secs total energy = -382.31812259 Ry Harris-Foulkes estimate = -382.31815635 Ry estimated scf accuracy < 0.00013094 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-07, avg # of iterations = 2.0 total cpu time spent up to now is 17.8 secs total energy = -382.31813943 Ry Harris-Foulkes estimate = -382.31813971 Ry estimated scf accuracy < 0.00000075 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 20.0 secs total energy = -382.31813981 Ry Harris-Foulkes estimate = -382.31813981 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-11, avg # of iterations = 2.0 total cpu time spent up to now is 21.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2445 PWs) bands (ev): -61.4680 -61.4680 -61.4678 -61.4678 -31.3140 -31.3140 -31.3102 -31.3102 -20.5330 -20.5330 -20.5056 -20.5056 -20.1421 -20.1421 -20.1392 -20.1392 4.3558 4.3558 6.5866 6.5866 8.5845 8.5845 11.5967 11.5967 14.9187 14.9187 15.0140 15.0140 15.5910 15.5910 15.8917 15.8917 16.1491 16.1491 16.3298 16.3298 16.5368 16.5368 16.5855 16.5855 18.6099 18.6099 19.0116 19.0116 20.8820 20.8820 20.9890 20.9890 22.3481 22.3481 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1293 ( 2445 PWs) bands (ev): -61.4679 -61.4679 -61.4678 -61.4678 -31.3130 -31.3130 -31.3112 -31.3112 -20.5260 -20.5260 -20.5125 -20.5125 -20.1413 -20.1413 -20.1400 -20.1400 4.7143 4.7143 5.6935 5.6935 9.6876 9.6876 11.0658 11.0658 14.8978 14.8978 14.9347 14.9347 15.6026 15.6026 15.7144 15.7144 16.1084 16.1084 16.1245 16.1245 17.1099 17.1099 17.1311 17.1311 18.0243 18.0243 18.2025 18.2025 21.6535 21.6535 21.7676 21.7676 22.6830 22.6831 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 k = 0.0000 0.1283-0.0000 ( 2471 PWs) bands (ev): -61.4634 -61.4634 -61.4633 -61.4633 -31.3275 -31.3275 -31.3242 -31.3242 -20.5423 -20.5423 -20.5169 -20.5169 -20.1959 -20.1959 -20.1936 -20.1936 4.6257 4.6257 6.7342 6.7342 8.9800 8.9800 11.9249 11.9249 14.3614 14.3614 14.7303 14.7303 15.4314 15.4314 15.6676 15.6676 16.0460 16.0460 16.2371 16.2371 16.4365 16.4365 16.7127 16.7127 18.0031 18.0031 18.6989 18.6989 20.4257 20.4257 20.6233 20.6233 23.1187 23.1187 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 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): -61.4634 -61.4634 -61.4634 -61.4634 -31.3267 -31.3267 -31.3250 -31.3250 -20.5360 -20.5360 -20.5233 -20.5233 -20.1954 -20.1954 -20.1942 -20.1942 4.9738 4.9738 5.9150 5.9150 10.0074 10.0074 11.3617 11.3617 14.6075 14.6075 14.8147 14.8147 15.3306 15.3306 15.4963 15.4963 15.9980 15.9980 16.0812 16.0812 16.6742 16.6742 17.0712 17.0712 17.3933 17.3933 17.9629 17.9629 21.3787 21.3787 21.5639 21.5639 22.7061 22.7061 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 k = 0.0000 0.2566-0.0000 ( 2479 PWs) bands (ev): -61.4517 -61.4517 -61.4516 -61.4516 -31.3619 -31.3619 -31.3591 -31.3591 -20.5800 -20.5800 -20.5607 -20.5607 -20.3145 -20.3145 -20.3108 -20.3108 5.3946 5.3946 7.1789 7.1789 9.9964 9.9964 12.6298 12.6298 13.0954 13.0954 13.7426 13.7426 14.9553 14.9553 15.1811 15.1811 15.4417 15.4417 15.7931 15.7931 16.5958 16.5958 16.9420 16.9420 17.7892 17.7892 18.2912 18.2912 19.7766 19.7766 20.2259 20.2259 23.4645 23.4645 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 k = 0.0000 0.2566 0.1293 ( 2480 PWs) bands (ev): -61.4517 -61.4517 -61.4516 -61.4516 -31.3612 -31.3612 -31.3598 -31.3598 -20.5751 -20.5751 -20.5655 -20.5655 -20.3136 -20.3136 -20.3117 -20.3117 5.7085 5.7085 6.5330 6.5330 10.8035 10.8035 11.9314 11.9314 13.8149 13.8149 14.0260 14.0260 14.7153 14.7153 14.8492 14.8492 15.4674 15.4674 15.8417 15.8417 16.1675 16.1675 16.3082 16.3082 17.8746 17.8746 18.0830 18.0830 20.9061 20.9061 21.1976 21.1976 22.6592 22.6592 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 k = 0.0000 0.3849-0.0000 ( 2465 PWs) bands (ev): -61.4383 -61.4383 -61.4382 -61.4382 -31.4012 -31.4012 -31.3993 -31.3993 -20.6637 -20.6637 -20.6544 -20.6544 -20.4012 -20.4012 -20.3944 -20.3944 6.5622 6.5622 7.9168 7.9168 10.9893 10.9893 11.6524 11.6524 12.0264 12.0264 13.1684 13.1684 14.5132 14.5132 14.7916 14.7916 14.8744 14.8744 15.8853 15.8853 16.1732 16.1732 16.8186 16.8186 17.8577 17.8577 19.3432 19.3432 20.1596 20.1596 20.5562 20.5562 23.5888 23.5888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1293 ( 2461 PWs) bands (ev): -61.4382 -61.4382 -61.4382 -61.4382 -31.4007 -31.4007 -31.3998 -31.3998 -20.6614 -20.6614 -20.6567 -20.6567 -20.3995 -20.3995 -20.3961 -20.3961 6.8105 6.8105 7.4508 7.4508 11.3011 11.3011 11.6635 11.6635 12.5546 12.5546 13.2328 13.2328 14.1088 14.1088 14.4018 14.4018 14.8600 14.8600 15.7406 15.7406 16.0293 16.0293 16.2038 16.2038 18.8409 18.8409 19.3187 19.3187 20.9419 20.9419 21.0871 21.0871 22.5395 22.5395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 2451 PWs) bands (ev): -61.4295 -61.4295 -61.4293 -61.4293 -31.4269 -31.4269 -31.4260 -31.4260 -20.7414 -20.7414 -20.7387 -20.7387 -20.4302 -20.4302 -20.4236 -20.4236 7.9237 7.9237 8.9180 8.9180 10.2095 10.2095 10.2540 10.2540 11.6300 11.6300 12.9490 12.9490 14.1170 14.1170 14.3356 14.3356 15.4775 15.4775 15.7479 15.7479 16.3737 16.3737 16.8473 16.8473 17.6226 17.6226 20.8256 20.8256 21.2342 21.2342 21.6076 21.6076 23.2151 23.2151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1293 ( 2459 PWs) bands (ev): -61.4295 -61.4295 -61.4294 -61.4294 -31.4267 -31.4267 -31.4262 -31.4262 -20.7407 -20.7407 -20.7394 -20.7394 -20.4286 -20.4286 -20.4253 -20.4253 8.0493 8.0493 8.5079 8.5079 10.1916 10.1916 10.7537 10.7537 12.0341 12.0341 12.9018 12.9018 13.7377 13.7377 14.2450 14.2450 14.4921 14.4921 15.4804 15.4804 16.5592 16.5592 17.0339 17.0339 19.2987 19.2987 20.7009 20.7009 21.2979 21.2979 21.8319 21.8319 22.2849 22.2849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2477 PWs) bands (ev): -61.4552 -61.4552 -61.4552 -61.4552 -31.3515 -31.3515 -31.3484 -31.3484 -20.5642 -20.5642 -20.5424 -20.5424 -20.2847 -20.2847 -20.2800 -20.2800 5.1456 5.1456 7.0308 7.0308 9.6999 9.6999 12.4864 12.4864 13.5289 13.5289 14.1274 14.1274 14.9851 14.9851 15.1464 15.1464 15.4439 15.4439 16.1745 16.1745 16.6982 16.6982 17.1010 17.1010 17.2642 17.2642 18.4271 18.4271 20.0398 20.0398 20.1503 20.1503 23.2055 23.2055 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1293 ( 2476 PWs) bands (ev): -61.4552 -61.4552 -61.4552 -61.4552 -31.3508 -31.3508 -31.3492 -31.3492 -20.5587 -20.5587 -20.5479 -20.5479 -20.2844 -20.2844 -20.2804 -20.2804 5.4714 5.4714 6.3348 6.3348 10.5827 10.5827 11.8281 11.8281 14.1451 14.1451 14.3873 14.3873 14.8918 14.8918 14.9832 14.9832 15.5190 15.5190 15.6797 15.6797 16.3093 16.3093 16.6500 16.6500 17.5902 17.5902 17.9324 17.9324 21.0551 21.0551 21.2269 21.2269 22.5512 22.5512 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 k = 0.1111 0.3208-0.0000 ( 2476 PWs) bands (ev): -61.4426 -61.4426 -61.4426 -61.4426 -31.3887 -31.3887 -31.3857 -31.3857 -20.6190 -20.6190 -20.6058 -20.6058 -20.3939 -20.3939 -20.3849 -20.3849 6.1189 6.1189 7.6252 7.6252 10.8255 10.8255 12.3813 12.3813 12.7568 12.7568 13.2522 13.2522 14.1966 14.1966 14.4457 14.4457 15.3055 15.3055 15.5748 15.5748 16.2846 16.2846 16.8945 16.8945 17.7948 17.7948 18.4057 18.4057 20.2226 20.2226 20.3911 20.3911 23.1982 23.1982 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1293 ( 2467 PWs) bands (ev): -61.4426 -61.4426 -61.4426 -61.4426 -31.3883 -31.3883 -31.3860 -31.3860 -20.6156 -20.6156 -20.6091 -20.6091 -20.3932 -20.3932 -20.3856 -20.3856 6.3952 6.3952 7.1055 7.1055 11.3909 11.3909 12.0365 12.0365 13.2919 13.2919 13.5834 13.5834 14.2461 14.2461 14.4063 14.4063 14.7365 14.7365 15.2839 15.2839 15.6432 15.6432 16.3231 16.3231 18.4771 18.4771 18.7791 18.7791 20.8342 20.8342 21.1390 21.1390 22.2927 22.2927 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 0.9678 0.9678 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): -61.4316 -61.4316 -61.4314 -61.4314 -31.4218 -31.4218 -31.4185 -31.4185 -20.6998 -20.6998 -20.6936 -20.6936 -20.4515 -20.4515 -20.4425 -20.4425 7.4244 7.4244 8.5085 8.5085 11.0301 11.0301 11.0939 11.0939 11.7587 11.7587 13.1714 13.1714 13.6123 13.6123 14.5309 14.5309 14.7232 14.7232 15.8361 15.8361 15.9811 15.9811 16.9136 16.9136 17.3581 17.3581 19.6478 19.6478 21.1847 21.1847 21.5059 21.5059 23.1780 23.1780 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 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): -61.4315 -61.4315 -61.4315 -61.4315 -31.4216 -31.4216 -31.4185 -31.4185 -20.6990 -20.6990 -20.6944 -20.6944 -20.4504 -20.4504 -20.4436 -20.4436 7.6137 7.6137 8.1254 8.1254 10.9851 10.9851 11.4092 11.4092 12.3150 12.3150 13.0582 13.0582 13.7369 13.7369 14.1041 14.1041 14.4082 14.4082 15.1482 15.1482 16.1458 16.1458 16.3502 16.3502 18.8613 18.8613 20.0629 20.0629 21.2661 21.2661 21.6306 21.6306 22.2692 22.2692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 2448 PWs) bands (ev): -61.4271 -61.4271 -61.4270 -61.4270 -31.4349 -31.4349 -31.4313 -31.4313 -20.7398 -20.7398 -20.7336 -20.7336 -20.4657 -20.4657 -20.4580 -20.4580 8.4935 8.4935 9.5028 9.5028 9.8506 9.8506 9.9479 9.9479 11.8613 11.8613 13.0605 13.0605 13.4492 13.4492 14.3807 14.3807 14.8119 14.8119 15.7240 15.7240 16.2854 16.2854 16.9748 16.9748 17.2974 17.2974 20.7770 20.7770 21.3520 21.3520 22.3142 22.3142 22.8929 22.8929 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 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): -61.4271 -61.4271 -61.4271 -61.4271 -31.4349 -31.4349 -31.4314 -31.4314 -20.7399 -20.7399 -20.7337 -20.7337 -20.4648 -20.4648 -20.4590 -20.4590 8.5347 8.5347 8.9708 8.9708 9.9537 9.9537 10.5553 10.5553 12.2351 12.2351 12.8776 12.8776 13.5677 13.5677 13.9713 13.9713 14.3169 14.3169 15.0632 15.0632 16.4388 16.4388 16.8618 16.8618 19.0082 19.0082 20.9063 20.9063 21.2229 21.2229 22.0004 22.0004 22.3084 22.3084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2452 PWs) bands (ev): -61.4323 -61.4323 -61.4323 -61.4323 -31.4196 -31.4196 -31.4151 -31.4151 -20.6632 -20.6632 -20.6558 -20.6558 -20.4817 -20.4817 -20.4703 -20.4703 7.2482 7.2482 8.3730 8.3730 11.7169 11.7169 11.9015 11.9015 11.9113 11.9113 12.7950 12.7950 13.0978 13.0978 14.1155 14.1155 15.1582 15.1582 15.4508 15.4508 15.6587 15.6587 16.8808 16.8808 17.1151 17.1151 19.0506 19.0506 21.3872 21.3872 21.4827 21.4827 22.8189 22.8189 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 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): -61.4323 -61.4323 -61.4323 -61.4323 -31.4196 -31.4196 -31.4153 -31.4153 -20.6622 -20.6622 -20.6569 -20.6569 -20.4809 -20.4809 -20.4712 -20.4712 7.4566 7.4566 7.9928 7.9928 11.7164 11.7164 11.8818 11.8818 12.4630 12.4630 13.1486 13.1486 13.3887 13.3887 13.8472 13.8472 14.6124 14.6124 14.8016 14.8016 15.5631 15.5631 16.0255 16.0255 18.4604 18.4604 19.8114 19.8114 21.2232 21.2232 21.6825 21.6825 22.2236 22.2236 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 1.0000 1.0000 1.0000 1.0000 0.9903 0.9903 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): -61.4256 -61.4256 -61.4255 -61.4255 -31.4400 -31.4400 -31.4343 -31.4343 -20.6975 -20.6975 -20.6846 -20.6846 -20.5349 -20.5349 -20.5272 -20.5272 8.6085 8.6085 9.4116 9.4116 10.5948 10.5948 10.6777 10.6777 12.1059 12.1059 12.3464 12.3464 13.1670 13.1670 13.7091 13.7091 14.8502 14.8502 15.6238 15.6238 15.9224 15.9224 16.3365 16.3365 17.3962 17.3962 20.0015 20.0015 21.5297 21.5297 22.2875 22.2875 22.7260 22.7260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1293 ( 2446 PWs) bands (ev): -61.4256 -61.4256 -61.4255 -61.4255 -31.4400 -31.4400 -31.4342 -31.4342 -20.6975 -20.6975 -20.6846 -20.6846 -20.5340 -20.5340 -20.5280 -20.5280 8.6923 8.6923 9.0500 9.0500 10.7299 10.7299 11.0518 11.0518 12.1376 12.1376 12.4410 12.4410 13.2334 13.2334 13.7583 13.7583 14.5459 14.5459 14.8302 14.8302 15.9339 15.9339 16.1129 16.1129 18.4489 18.4489 20.4015 20.4015 21.0307 21.0307 21.7518 21.7518 22.7165 22.7165 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 0.9958 0.9958 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): -61.4232 -61.4232 -61.4232 -61.4232 -31.4472 -31.4472 -31.4404 -31.4404 -20.6709 -20.6709 -20.6386 -20.6386 -20.6044 -20.6044 -20.5935 -20.5935 9.7622 9.7622 9.8769 9.8769 10.4849 10.4849 10.5458 10.5458 10.8185 10.8185 12.3796 12.3796 13.1412 13.1412 13.3759 13.3759 15.2932 15.2932 15.5107 15.5107 15.5910 15.5910 16.0972 16.0972 17.7275 17.7275 20.4731 20.4731 20.5603 20.5603 22.2471 22.2471 22.9018 22.9019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1293 ( 2451 PWs) bands (ev): -61.4232 -61.4232 -61.4232 -61.4232 -31.4472 -31.4472 -31.4404 -31.4404 -20.6710 -20.6710 -20.6385 -20.6385 -20.6044 -20.6044 -20.5934 -20.5934 9.5521 9.5521 9.5917 9.5917 10.7650 10.7650 10.9757 10.9757 11.1072 11.1072 11.8383 11.8383 13.4965 13.4965 13.6478 13.6478 14.8016 14.8016 14.8399 14.8399 15.6801 15.6801 16.0042 16.0042 18.4315 18.4315 20.4134 20.4134 20.8547 20.8547 20.9185 20.9185 23.1763 23.1763 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 0.9988 0.9988 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): -61.4634 -61.4634 -61.4634 -61.4634 -31.3267 -31.3267 -31.3250 -31.3250 -20.5360 -20.5360 -20.5233 -20.5233 -20.1954 -20.1954 -20.1942 -20.1942 4.9738 4.9738 5.9150 5.9150 10.0074 10.0074 11.3617 11.3617 14.6074 14.6074 14.8147 14.8147 15.3306 15.3306 15.4963 15.4963 15.9980 15.9980 16.0812 16.0812 16.6742 16.6742 17.0712 17.0712 17.3933 17.3933 17.9629 17.9629 21.3787 21.3787 21.5639 21.5639 22.7061 22.7061 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 k = 0.0000 0.2566-0.1293 ( 2480 PWs) bands (ev): -61.4517 -61.4517 -61.4516 -61.4516 -31.3612 -31.3612 -31.3598 -31.3598 -20.5751 -20.5751 -20.5655 -20.5655 -20.3136 -20.3136 -20.3117 -20.3117 5.7085 5.7085 6.5330 6.5330 10.8035 10.8035 11.9314 11.9314 13.8150 13.8150 14.0260 14.0260 14.7153 14.7153 14.8492 14.8492 15.4674 15.4674 15.8417 15.8417 16.1675 16.1675 16.3082 16.3082 17.8746 17.8746 18.0830 18.0830 20.9061 20.9061 21.1975 21.1975 22.6592 22.6592 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 k = 0.0000 0.3849-0.1293 ( 2461 PWs) bands (ev): -61.4382 -61.4382 -61.4382 -61.4382 -31.4007 -31.4007 -31.3998 -31.3998 -20.6614 -20.6614 -20.6567 -20.6567 -20.3995 -20.3995 -20.3961 -20.3961 6.8105 6.8105 7.4508 7.4508 11.3011 11.3011 11.6635 11.6635 12.5545 12.5545 13.2328 13.2328 14.1088 14.1088 14.4017 14.4017 14.8600 14.8600 15.7406 15.7406 16.0293 16.0293 16.2038 16.2038 18.8409 18.8409 19.3187 19.3187 20.9419 20.9419 21.0871 21.0871 22.5395 22.5395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1293 ( 2459 PWs) bands (ev): -61.4295 -61.4295 -61.4294 -61.4294 -31.4267 -31.4267 -31.4262 -31.4262 -20.7407 -20.7407 -20.7394 -20.7394 -20.4286 -20.4286 -20.4253 -20.4253 8.0493 8.0493 8.5079 8.5079 10.1917 10.1917 10.7536 10.7536 12.0341 12.0341 12.9018 12.9018 13.7377 13.7377 14.2449 14.2449 14.4921 14.4921 15.4804 15.4804 16.5592 16.5592 17.0339 17.0339 19.2987 19.2987 20.7009 20.7009 21.2979 21.2979 21.8319 21.8319 22.2849 22.2849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.1293 ( 2467 PWs) bands (ev): -61.4426 -61.4426 -61.4426 -61.4426 -31.3883 -31.3883 -31.3860 -31.3860 -20.6156 -20.6156 -20.6091 -20.6091 -20.3932 -20.3932 -20.3856 -20.3856 6.3952 6.3952 7.1055 7.1055 11.3909 11.3909 12.0366 12.0366 13.2919 13.2919 13.5835 13.5835 14.2460 14.2460 14.4063 14.4063 14.7365 14.7365 15.2839 15.2839 15.6432 15.6432 16.3231 16.3231 18.4771 18.4771 18.7791 18.7791 20.8342 20.8342 21.1390 21.1390 22.2927 22.2927 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 0.9678 0.9678 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): -61.4315 -61.4315 -61.4315 -61.4315 -31.4216 -31.4216 -31.4185 -31.4185 -20.6990 -20.6990 -20.6944 -20.6944 -20.4504 -20.4504 -20.4436 -20.4436 7.6137 7.6137 8.1254 8.1254 10.9852 10.9852 11.4092 11.4092 12.3150 12.3150 13.0583 13.0583 13.7369 13.7369 14.1041 14.1041 14.4082 14.4082 15.1482 15.1482 16.1459 16.1459 16.3502 16.3502 18.8613 18.8613 20.0629 20.0629 21.2661 21.2661 21.6306 21.6306 22.2692 22.2692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.1293 ( 2446 PWs) bands (ev): -61.4256 -61.4256 -61.4255 -61.4255 -31.4400 -31.4400 -31.4342 -31.4342 -20.6975 -20.6975 -20.6846 -20.6846 -20.5340 -20.5340 -20.5280 -20.5280 8.6923 8.6923 9.0500 9.0500 10.7300 10.7300 11.0518 11.0518 12.1376 12.1376 12.4410 12.4410 13.2334 13.2334 13.7583 13.7583 14.5459 14.5459 14.8302 14.8302 15.9339 15.9339 16.1129 16.1129 18.4489 18.4489 20.4015 20.4015 21.0307 21.0307 21.7518 21.7518 22.7165 22.7165 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 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.5234 ev ! total energy = -382.31813981 Ry Harris-Foulkes estimate = -382.31813981 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.33894968 Ry hartree contribution = 54.28563765 Ry xc contribution = -91.69270257 Ry ewald contribution = -285.57208544 Ry smearing contrib. (-TS) = -0.00003977 Ry convergence has been achieved in 9 iterations Writing output data file ReB2.save init_run : 0.86s CPU 0.90s WALL ( 1 calls) electrons : 19.07s CPU 19.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.71s CPU 0.74s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 16.13s CPU 16.53s WALL ( 9 calls) sum_band : 2.61s CPU 2.65s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.32s CPU 0.33s WALL ( 10 calls) mix_rho : 0.02s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 589 calls) cegterg : 15.47s CPU 15.83s WALL ( 279 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.67s WALL ( 279 calls) addusdens : 0.14s CPU 0.15s WALL ( 9 calls) Called by *egterg: h_psi : 9.08s CPU 9.33s WALL ( 1068 calls) s_psi : 0.63s CPU 0.62s WALL ( 1068 calls) g_psi : 0.02s CPU 0.02s WALL ( 758 calls) cdiaghg : 5.03s CPU 5.10s WALL ( 1037 calls) cegterg:over : 0.45s CPU 0.46s WALL ( 758 calls) cegterg:upda : 0.29s CPU 0.32s WALL ( 758 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 279 calls) cdiaghg:chol : 0.27s CPU 0.28s WALL ( 1037 calls) cdiaghg:inve : 0.24s CPU 0.17s WALL ( 1037 calls) cdiaghg:para : 0.23s CPU 0.29s WALL ( 2074 calls) Called by h_psi: h_psi:vloc : 7.63s CPU 7.82s WALL ( 1068 calls) h_psi:vnl : 1.44s CPU 1.49s WALL ( 1068 calls) add_vuspsi : 0.68s CPU 0.73s WALL ( 1068 calls) General routines calbec : 0.98s CPU 0.98s WALL ( 1347 calls) fft : 0.06s CPU 0.05s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 8.58s CPU 8.78s WALL ( 181600 calls) interpolate : 0.02s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 4.20s CPU 4.22s WALL ( 181970 calls) PWSCF : 22.20s CPU 23.91s WALL This run was terminated on: 13:43:55 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=