Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:20:26 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 31 8 6614 1493 222 Max 85 32 9 6621 1512 233 Sum 3037 1135 313 238221 54125 8211 bravais-lattice index = 14 lattice parameter (alat) = 7.1054 a.u. unit-cell volume = 548.7017 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 7.105370 celldm(2)= 1.000000 celldm(3)= 1.766223 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.766223 ) 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 0.566180 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Be 4.00 9.01220 Be( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1415449), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2830899), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1415449), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2830899), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1415449), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2830899), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1415449), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2830899), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1415449), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2830899), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1415449), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2830899), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1415449), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2830899), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1415449), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2830899), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1415449), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2830899), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1415449), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2830899), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1415449), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1415449), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1415449), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1415449), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1415449), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 238221 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 54125 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 404, 36) NL pseudopotentials 0.40 Mb ( 202, 130) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 6618) G-vector shells 0.02 Mb ( 2968) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 404, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.14 Mb ( 130, 2, 36) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 27.99452, renormalised to 28.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 48.4 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 5.5 total cpu time spent up to now is 13.7 secs total energy = -162.29544607 Ry Harris-Foulkes estimate = -162.33951908 Ry estimated scf accuracy < 0.10077884 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-04, avg # of iterations = 3.4 total cpu time spent up to now is 17.7 secs total energy = -162.30244820 Ry Harris-Foulkes estimate = -162.33133825 Ry estimated scf accuracy < 0.05157833 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 5.5 total cpu time spent up to now is 22.5 secs total energy = -162.31359790 Ry Harris-Foulkes estimate = -162.32678322 Ry estimated scf accuracy < 0.03278492 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 3.5 total cpu time spent up to now is 26.2 secs total energy = -162.32040460 Ry Harris-Foulkes estimate = -162.32054516 Ry estimated scf accuracy < 0.00093558 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-06, avg # of iterations = 7.6 total cpu time spent up to now is 32.3 secs total energy = -162.32072926 Ry Harris-Foulkes estimate = -162.32077364 Ry estimated scf accuracy < 0.00010895 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-07, avg # of iterations = 3.1 total cpu time spent up to now is 36.0 secs total energy = -162.32075187 Ry Harris-Foulkes estimate = -162.32075175 Ry estimated scf accuracy < 0.00000083 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 5.1 total cpu time spent up to now is 41.6 secs total energy = -162.32075340 Ry Harris-Foulkes estimate = -162.32075407 Ry estimated scf accuracy < 0.00000134 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 4.3 total cpu time spent up to now is 45.9 secs total energy = -162.32075372 Ry Harris-Foulkes estimate = -162.32075377 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-10, avg # of iterations = 4.0 total cpu time spent up to now is 50.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6761 PWs) bands (ev): -93.2008 -93.2008 -93.2001 -93.2001 -32.8205 -32.8205 -14.1211 -14.1211 -13.7700 -13.7700 -13.6871 -13.6871 -4.2505 -4.2505 -2.6499 -2.6499 1.9738 1.9738 5.9794 5.9794 6.0077 6.0077 7.2300 7.2300 7.5171 7.5171 7.5558 7.5558 9.0644 9.0644 10.1530 10.1530 10.1558 10.1558 10.3601 10.3601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1415 ( 6768 PWs) bands (ev): -93.2008 -93.2008 -93.2001 -93.2001 -32.8205 -32.8205 -14.1214 -14.1214 -13.7703 -13.7703 -13.6871 -13.6871 -4.1119 -4.1119 -2.9207 -2.9207 2.5172 2.5172 6.0076 6.0076 6.1150 6.1150 6.1439 6.1439 7.1826 7.1826 7.2189 7.2189 9.7452 9.7452 10.3316 10.3316 10.3359 10.3359 10.4597 10.4597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2831 ( 6756 PWs) bands (ev): -93.2008 -93.2008 -93.2000 -93.2000 -32.8205 -32.8205 -14.1216 -14.1216 -13.7705 -13.7705 -13.6871 -13.6871 -3.8888 -3.8888 -3.2613 -3.2613 3.4009 3.4009 4.7631 4.7631 6.3732 6.3732 6.4038 6.4038 6.7664 6.7664 6.7984 6.7984 9.9534 9.9534 10.2661 10.2661 10.2682 10.2682 10.6163 10.6163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6739 PWs) bands (ev): -93.2008 -93.2008 -93.2001 -93.2001 -32.8177 -32.8177 -14.1268 -14.1268 -13.7768 -13.7768 -13.7060 -13.7060 -4.0900 -4.0900 -2.5736 -2.5736 2.1701 2.1701 5.1904 5.1904 5.7867 5.7867 6.4073 6.4073 6.9752 6.9752 7.1296 7.1296 9.2274 9.2274 10.3628 10.3628 10.5653 10.5654 10.6811 10.6811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1415 ( 6755 PWs) bands (ev): -93.2008 -93.2008 -93.2001 -93.2001 -32.8177 -32.8177 -14.1270 -14.1270 -13.7771 -13.7771 -13.7060 -13.7060 -3.9607 -3.9607 -2.8183 -2.8183 2.6662 2.6662 5.2244 5.2244 5.8846 5.8846 5.9623 5.9623 6.4901 6.4901 6.7570 6.7570 9.7092 9.7092 10.1019 10.1019 10.7793 10.7793 11.0867 11.0867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2831 ( 6744 PWs) bands (ev): -93.2008 -93.2008 -93.2001 -93.2001 -32.8177 -32.8177 -14.1271 -14.1271 -13.7773 -13.7773 -13.7060 -13.7060 -3.7666 -3.7666 -3.1133 -3.1133 3.4417 3.4417 4.6813 4.6813 5.6362 5.6362 5.9595 5.9595 6.0996 6.0996 6.7648 6.7648 9.9621 9.9621 10.7444 10.7444 10.7609 10.7609 10.8741 10.8741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6762 PWs) bands (ev): -93.2007 -93.2007 -93.2002 -93.2002 -32.8111 -32.8111 -14.1467 -14.1467 -13.8003 -13.8003 -13.7369 -13.7369 -3.6406 -3.6406 -2.3831 -2.3831 2.7167 2.7167 3.7241 3.7241 4.8193 4.8193 5.3598 5.3598 6.3292 6.3292 6.4801 6.4801 9.0590 9.0590 10.4055 10.4055 11.1041 11.1041 11.1240 11.1240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1415 ( 6749 PWs) bands (ev): -93.2007 -93.2007 -93.2001 -93.2001 -32.8111 -32.8111 -14.1468 -14.1468 -13.8004 -13.8004 -13.7369 -13.7369 -3.5313 -3.5313 -2.5699 -2.5699 3.0080 3.0080 3.9550 3.9550 4.6626 4.6626 5.4105 5.4105 5.8284 5.8284 6.3612 6.3612 9.1946 9.1946 9.8997 9.8997 11.2403 11.2403 11.7967 11.7967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2831 ( 6760 PWs) bands (ev): -93.2007 -93.2007 -93.2001 -93.2001 -32.8111 -32.8111 -14.1469 -14.1469 -13.8006 -13.8006 -13.7369 -13.7369 -3.4223 -3.4223 -2.7269 -2.7269 3.3601 3.3601 3.6864 3.6864 4.8516 4.8516 5.3108 5.3108 5.5830 5.5830 6.5464 6.5464 9.3807 9.3807 10.2926 10.2926 10.6212 10.6212 11.1562 11.1562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 6760 PWs) bands (ev): -93.2006 -93.2006 -93.2003 -93.2003 -32.8045 -32.8045 -14.1761 -14.1761 -13.8311 -13.8311 -13.7490 -13.7490 -3.0173 -3.0173 -2.2275 -2.2275 2.4718 2.4718 3.3542 3.3542 3.7878 3.7878 5.0042 5.0042 5.5440 5.5440 6.0213 6.0213 8.6450 8.6450 10.8274 10.8274 11.2031 11.2031 11.7193 11.7193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1415 ( 6763 PWs) bands (ev): -93.2006 -93.2006 -93.2003 -93.2003 -32.8045 -32.8045 -14.1761 -14.1761 -13.8311 -13.8311 -13.7491 -13.7491 -2.9369 -2.9369 -2.3412 -2.3412 2.5309 2.5309 3.2706 3.2706 4.0137 4.0137 4.9508 4.9508 5.4388 5.4388 6.1012 6.1012 8.6969 8.6969 10.2255 10.2255 10.8900 10.8900 11.8888 11.8889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2831 ( 6750 PWs) bands (ev): -93.2006 -93.2006 -93.2002 -93.2002 -32.8045 -32.8045 -14.1761 -14.1761 -13.8312 -13.8312 -13.7491 -13.7491 -2.9580 -2.9580 -2.2994 -2.2994 2.4517 2.4517 2.9172 2.9172 4.3955 4.3955 4.8468 4.8468 5.8885 5.8885 6.3101 6.3101 8.7229 8.7229 9.6869 9.6869 10.3838 10.3838 11.1304 11.1305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6776 PWs) bands (ev): -93.2006 -93.2006 -93.2003 -93.2003 -32.8018 -32.8018 -14.1910 -14.1910 -13.8437 -13.8437 -13.7509 -13.7509 -2.5652 -2.5652 -2.2963 -2.2963 1.9681 1.9681 3.1001 3.1001 4.2279 4.2279 4.8723 4.8723 4.9296 4.9296 5.8612 5.8612 8.4979 8.4979 10.6762 10.6762 11.1273 11.1273 12.3386 12.3386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1415 ( 6760 PWs) bands (ev): -93.2006 -93.2006 -93.2003 -93.2003 -32.8018 -32.8018 -14.1910 -14.1910 -13.8438 -13.8438 -13.7509 -13.7509 -2.6391 -2.6391 -2.2010 -2.2010 2.0136 2.0136 2.7273 2.7273 4.3173 4.3173 4.7668 4.7668 5.4892 5.4892 6.0460 6.0460 8.4644 8.4644 10.0689 10.0689 10.6128 10.6128 11.5470 11.5470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2831 ( 6760 PWs) bands (ev): -93.2006 -93.2006 -93.2003 -93.2003 -32.8018 -32.8018 -14.1910 -14.1910 -13.8438 -13.8438 -13.7510 -13.7510 -2.6899 -2.6899 -2.1281 -2.1281 2.1342 2.1342 2.3631 2.3631 4.4189 4.4189 4.6837 4.6837 6.0279 6.0279 6.2162 6.2162 8.3969 8.3969 9.4245 9.4245 10.6214 10.6214 11.1407 11.1409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 6746 PWs) bands (ev): -93.2008 -93.2008 -93.2001 -93.2001 -32.8131 -32.8131 -14.1396 -14.1396 -13.7907 -13.7907 -13.7322 -13.7322 -3.7846 -3.7846 -2.4383 -2.4383 2.5419 2.5419 4.2818 4.2818 5.0087 5.0087 5.5322 5.5322 6.1691 6.1691 6.8548 6.8548 9.5102 9.5102 10.3119 10.3119 10.6652 10.6652 11.2252 11.2252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1415 ( 6752 PWs) bands (ev): -93.2008 -93.2008 -93.2001 -93.2001 -32.8131 -32.8131 -14.1397 -14.1397 -13.7909 -13.7909 -13.7322 -13.7322 -3.6805 -3.6805 -2.6226 -2.6226 2.9071 2.9071 4.2990 4.2990 4.9020 4.9020 5.4823 5.4823 6.0972 6.0972 6.5097 6.5097 9.6347 9.6347 10.3091 10.3091 10.7984 10.7984 11.3640 11.3640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2831 ( 6756 PWs) bands (ev): -93.2008 -93.2008 -93.2001 -93.2001 -32.8131 -32.8131 -14.1398 -14.1398 -13.7910 -13.7910 -13.7322 -13.7322 -3.5318 -3.5318 -2.8458 -2.8458 3.4690 3.4690 4.0316 4.0316 5.0738 5.0738 5.5292 5.5292 5.5545 5.5545 6.3202 6.3202 10.2494 10.2494 10.2681 10.2681 10.8014 10.8014 11.0085 11.0085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 6746 PWs) bands (ev): -93.2007 -93.2007 -93.2002 -93.2002 -32.8065 -32.8065 -14.1642 -14.1642 -13.8165 -13.8165 -13.7549 -13.7549 -3.2428 -3.2428 -2.2492 -2.2492 3.0975 3.0975 3.1881 3.1881 3.9493 3.9493 4.7282 4.7282 5.5746 5.5746 6.1632 6.1632 9.5493 9.5493 10.6213 10.6213 11.1465 11.1465 11.7543 11.7543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1415 ( 6744 PWs) bands (ev): -93.2007 -93.2007 -93.2002 -93.2002 -32.8065 -32.8065 -14.1642 -14.1642 -13.8165 -13.8165 -13.7549 -13.7549 -3.1641 -3.1641 -2.3697 -2.3697 2.9504 2.9504 3.5741 3.5741 3.9609 3.9609 4.7390 4.7390 5.5301 5.5301 5.9868 5.9868 9.6538 9.6538 9.9976 9.9976 11.3658 11.3658 11.6212 11.6212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2831 ( 6742 PWs) bands (ev): -93.2007 -93.2007 -93.2002 -93.2002 -32.8065 -32.8065 -14.1643 -14.1643 -13.8166 -13.8166 -13.7550 -13.7550 -3.1125 -3.1125 -2.4362 -2.4362 2.9279 2.9279 3.2583 3.2583 4.5411 4.5411 4.6826 4.6826 5.6814 5.6814 5.8802 5.8802 9.4905 9.4905 9.9747 9.9747 10.9727 10.9727 11.1611 11.1611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 6744 PWs) bands (ev): -93.2006 -93.2006 -93.2003 -93.2003 -32.8018 -32.8018 -14.1860 -14.1860 -13.8385 -13.8385 -13.7617 -13.7617 -2.6534 -2.6534 -2.2066 -2.2066 2.2190 2.2190 3.1698 3.1698 4.0788 4.0788 4.2892 4.2892 5.1300 5.1300 5.5650 5.5650 9.3693 9.3693 10.7815 10.7815 11.4666 11.4666 12.0023 12.0023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1415 ( 6764 PWs) bands (ev): -93.2006 -93.2006 -93.2003 -93.2003 -32.8018 -32.8018 -14.1860 -14.1860 -13.8386 -13.8386 -13.7618 -13.7618 -2.6274 -2.6274 -2.2383 -2.2383 2.3101 2.3101 2.8794 2.8794 4.2254 4.2254 4.3532 4.3532 5.3391 5.3391 5.5494 5.5494 9.2856 9.2856 10.3682 10.3682 11.2185 11.2185 11.2862 11.2862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2831 ( 6778 PWs) bands (ev): -93.2006 -93.2006 -93.2003 -93.2003 -32.8018 -32.8018 -14.1860 -14.1860 -13.8386 -13.8386 -13.7618 -13.7618 -2.6874 -2.6874 -2.1536 -2.1536 2.2913 2.2913 2.6217 2.6217 4.2316 4.2316 4.5008 4.5008 5.5352 5.5352 5.8797 5.8797 8.9505 8.9505 9.9039 9.9039 10.7344 10.7344 11.4790 11.4790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6748 PWs) bands (ev): -93.2006 -93.2006 -93.2003 -93.2003 -32.8018 -32.8018 -14.1808 -14.1808 -13.8311 -13.8311 -13.7749 -13.7749 -2.7145 -2.7145 -2.1442 -2.1442 2.8452 2.8452 2.9016 2.9016 3.6595 3.6595 4.1555 4.1555 4.9812 4.9812 5.5379 5.5379 10.6758 10.6758 10.7543 10.7543 10.9402 10.9402 11.6297 11.6297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1415 ( 6770 PWs) bands (ev): -93.2006 -93.2006 -93.2003 -93.2003 -32.8018 -32.8018 -14.1809 -14.1809 -13.8311 -13.8311 -13.7750 -13.7750 -2.7000 -2.7000 -2.1612 -2.1612 2.6895 2.6895 2.8958 2.8958 3.7449 3.7449 4.3811 4.3811 4.9224 4.9224 5.6273 5.6273 9.8382 9.8382 10.4657 10.4657 11.2844 11.2844 11.5977 11.5978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2831 ( 6738 PWs) bands (ev): -93.2006 -93.2006 -93.2003 -93.2003 -32.8018 -32.8018 -14.1809 -14.1809 -13.8311 -13.8311 -13.7750 -13.7750 -2.6846 -2.6846 -2.1791 -2.1791 2.5952 2.5952 2.8564 2.8564 3.8053 3.8053 4.7270 4.7270 4.7572 4.7572 5.7181 5.7181 9.6654 9.6654 9.6804 9.6804 11.7164 11.7164 11.8038 11.8038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 6752 PWs) bands (ev): -93.2005 -93.2005 -93.2004 -93.2004 -32.7998 -32.7998 -14.1872 -14.1872 -13.8393 -13.8393 -13.7815 -13.7815 -2.3543 -2.3543 -2.1969 -2.1969 2.4464 2.4464 2.9952 2.9952 3.2133 3.2133 4.5380 4.5380 4.9194 4.9194 4.9647 4.9647 10.5267 10.5267 10.8158 10.8158 11.4070 11.4071 11.5014 11.5015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1415 ( 6759 PWs) bands (ev): -93.2005 -93.2005 -93.2004 -93.2004 -32.7998 -32.7998 -14.1872 -14.1872 -13.8393 -13.8393 -13.7816 -13.7816 -2.3788 -2.3788 -2.1725 -2.1725 2.4815 2.4815 2.8550 2.8550 3.2707 3.2707 4.5432 4.5432 4.8366 4.8366 5.2372 5.2372 10.0023 10.0023 10.4754 10.4754 11.1302 11.1302 12.0394 12.0394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2831 ( 6774 PWs) bands (ev): -93.2005 -93.2005 -93.2004 -93.2004 -32.7998 -32.7998 -14.1872 -14.1872 -13.8393 -13.8393 -13.7817 -13.7817 -2.3986 -2.3986 -2.1528 -2.1528 2.5320 2.5320 2.7188 2.7188 3.3624 3.3624 4.3334 4.3334 4.9726 4.9726 5.4980 5.4980 9.5357 9.5357 9.9216 9.9216 11.6875 11.6875 12.2501 12.2501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1415 ( 6755 PWs) bands (ev): -93.2008 -93.2008 -93.2001 -93.2001 -32.8177 -32.8177 -14.1270 -14.1270 -13.7771 -13.7771 -13.7060 -13.7060 -3.9650 -3.9650 -2.8104 -2.8104 2.6553 2.6553 5.2365 5.2365 5.7846 5.7846 5.8342 5.8342 6.4731 6.4731 7.1365 7.1365 9.8211 9.8211 10.4498 10.4498 10.6040 10.6040 10.8740 10.8741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1415 ( 6749 PWs) bands (ev): -93.2007 -93.2007 -93.2001 -93.2001 -32.8111 -32.8111 -14.1468 -14.1468 -13.8004 -13.8004 -13.7369 -13.7369 -3.5649 -3.5649 -2.5103 -2.5103 2.9564 2.9564 3.6565 3.6565 4.7289 4.7289 5.2727 5.2727 6.3627 6.3627 6.6589 6.6589 9.0890 9.0890 10.4464 10.4464 10.7514 10.7514 10.9272 10.9272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1415 ( 6763 PWs) bands (ev): -93.2006 -93.2006 -93.2002 -93.2002 -32.8045 -32.8045 -14.1761 -14.1761 -13.8311 -13.8311 -13.7491 -13.7491 -3.0322 -3.0322 -2.1912 -2.1912 2.3553 2.3553 3.0169 3.0169 4.1411 4.1411 4.8873 4.8873 6.0954 6.0954 6.2416 6.2416 8.5209 8.5209 10.2186 10.2186 10.3932 10.3932 11.1645 11.1645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1415 ( 6744 PWs) bands (ev): -93.2007 -93.2007 -93.2002 -93.2002 -32.8065 -32.8065 -14.1642 -14.1642 -13.8165 -13.8165 -13.7549 -13.7549 -3.2034 -3.2034 -2.3041 -2.3041 2.9120 2.9120 3.2076 3.2076 4.2358 4.2358 4.6631 4.6631 5.7533 5.7533 6.2304 6.2304 9.1636 9.1636 10.8060 10.8060 10.8936 10.8936 11.3434 11.3434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1415 ( 6764 PWs) bands (ev): -93.2006 -93.2006 -93.2003 -93.2003 -32.8018 -32.8018 -14.1860 -14.1860 -13.8385 -13.8385 -13.7618 -13.7618 -2.7066 -2.7066 -2.1288 -2.1288 2.1712 2.1712 2.8720 2.8720 4.2308 4.2308 4.3354 4.3354 5.4443 5.4443 5.7673 5.7673 9.0482 9.0482 10.3982 10.3982 10.9606 10.9606 11.2879 11.2879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8286 ev ! total energy = -162.32075374 Ry Harris-Foulkes estimate = -162.32075375 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.99046646 Ry hartree contribution = 32.20993064 Ry xc contribution = -32.41035730 Ry ewald contribution = -100.12986062 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CaxBePx2.save init_run : 1.80s CPU 2.00s WALL ( 1 calls) electrons : 43.39s CPU 45.85s WALL ( 1 calls) Called by init_run: wfcinit : 1.18s CPU 1.22s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 34.81s CPU 35.32s WALL ( 10 calls) sum_band : 6.72s CPU 7.68s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.13s CPU 0.13s WALL ( 10 calls) newd : 1.72s CPU 2.81s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.16s WALL ( 735 calls) cegterg : 32.58s CPU 32.92s WALL ( 350 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.15s WALL ( 350 calls) addusdens : 1.44s CPU 2.35s WALL ( 10 calls) Called by *egterg: h_psi : 20.65s CPU 20.96s WALL ( 2069 calls) s_psi : 1.08s CPU 1.11s WALL ( 2069 calls) g_psi : 0.06s CPU 0.06s WALL ( 1684 calls) cdiaghg : 8.34s CPU 8.23s WALL ( 1999 calls) cegterg:over : 1.00s CPU 1.07s WALL ( 1684 calls) cegterg:upda : 1.20s CPU 1.30s WALL ( 1684 calls) cegterg:last : 0.25s CPU 0.26s WALL ( 354 calls) cdiaghg:chol : 0.52s CPU 0.51s WALL ( 1999 calls) cdiaghg:inve : 0.26s CPU 0.24s WALL ( 1999 calls) cdiaghg:para : 0.51s CPU 0.49s WALL ( 3998 calls) Called by h_psi: h_psi:vloc : 17.94s CPU 18.25s WALL ( 2069 calls) h_psi:vnl : 2.61s CPU 2.64s WALL ( 2069 calls) add_vuspsi : 1.33s CPU 1.27s WALL ( 2069 calls) General routines calbec : 1.67s CPU 1.73s WALL ( 2419 calls) fft : 0.33s CPU 0.34s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 18.20s CPU 18.47s WALL ( 181160 calls) interpolate : 0.09s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 5.93s CPU 6.19s WALL ( 181544 calls) PWSCF : 48.75s CPU 52.80s WALL This run was terminated on: 14:21:19 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=