Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:43 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 37 25 7 1817 989 155 Max 38 26 8 1824 1010 164 Sum 1345 913 253 65509 36073 5637 bravais-lattice index = 14 lattice parameter (alat) = 8.4301 a.u. unit-cell volume = 855.8751 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 8.430068 celldm(2)= 1.000000 celldm(3)= 1.649630 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 1.649630 ) 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 0.606196 ) 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Ga 13.00 69.72300 Ga( 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2020655), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2020655), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2020655), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2020655), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2020655), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2020655), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2020655), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2020655), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2020655), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2020655), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 65509 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 36073 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 270, 86) NL pseudopotentials 0.42 Mb ( 135, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1819) G-vector shells 0.01 Mb ( 856) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.42 Mb ( 270, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.97945, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 39.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.65E-05, avg # of iterations = 7.4 total cpu time spent up to now is 13.4 secs total energy = -834.39399299 Ry Harris-Foulkes estimate = -834.43732100 Ry estimated scf accuracy < 0.08107984 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.13E-04, avg # of iterations = 5.2 total cpu time spent up to now is 18.0 secs total energy = -834.40922919 Ry Harris-Foulkes estimate = -834.42911041 Ry estimated scf accuracy < 0.03468987 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-05, avg # of iterations = 4.2 total cpu time spent up to now is 22.2 secs total energy = -834.41803043 Ry Harris-Foulkes estimate = -834.41829514 Ry estimated scf accuracy < 0.00122959 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 6.2 total cpu time spent up to now is 27.5 secs total energy = -834.41824584 Ry Harris-Foulkes estimate = -834.41825474 Ry estimated scf accuracy < 0.00002643 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-08, avg # of iterations = 4.5 total cpu time spent up to now is 31.6 secs total energy = -834.41825697 Ry Harris-Foulkes estimate = -834.41825755 Ry estimated scf accuracy < 0.00000279 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 4.1 total cpu time spent up to now is 35.8 secs total energy = -834.41825760 Ry Harris-Foulkes estimate = -834.41825768 Ry estimated scf accuracy < 0.00000025 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 4.6 total cpu time spent up to now is 39.9 secs total energy = -834.41825765 Ry Harris-Foulkes estimate = -834.41825781 Ry estimated scf accuracy < 0.00000042 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 3.6 total cpu time spent up to now is 43.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4525 PWs) bands (ev): -31.5373 -31.5373 -31.5256 -31.5256 -12.8789 -12.8789 -12.8255 -12.8255 -12.5286 -12.5286 -12.4650 -12.4650 -12.4452 -12.4452 -12.4323 -12.4323 -5.6343 -5.6343 -5.6313 -5.6313 -5.6160 -5.6160 -5.5891 -5.5891 -5.5865 -5.5865 -5.5856 -5.5856 -5.5835 -5.5835 -5.5657 -5.5657 -5.2385 -5.2385 -5.2085 -5.2085 -5.1580 -5.1580 -5.1322 -5.1322 -5.1134 -5.1134 -5.0921 -5.0921 -5.0874 -5.0874 -5.0643 -5.0643 -5.0609 -5.0609 -5.0593 -5.0593 -5.0394 -5.0394 -5.0202 -5.0202 -0.1072 -0.1072 1.6025 1.6025 4.5279 4.5279 8.2449 8.2449 8.3315 8.3315 9.4373 9.4373 9.8571 9.8571 10.1594 10.1594 10.2486 10.2486 10.3820 10.3820 10.4706 10.4706 10.4970 10.4970 11.1893 11.1893 11.2342 11.2342 11.8973 11.8973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8186 0.8186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2021 ( 4458 PWs) bands (ev): -31.5343 -31.5343 -31.5285 -31.5285 -12.8613 -12.8613 -12.8347 -12.8347 -12.5092 -12.5092 -12.4608 -12.4608 -12.4598 -12.4598 -12.4501 -12.4501 -5.6336 -5.6336 -5.6323 -5.6323 -5.6096 -5.6096 -5.5962 -5.5962 -5.5865 -5.5865 -5.5832 -5.5832 -5.5784 -5.5784 -5.5696 -5.5696 -5.2327 -5.2327 -5.2187 -5.2187 -5.1441 -5.1441 -5.1253 -5.1253 -5.1227 -5.1227 -5.1088 -5.1088 -5.0732 -5.0732 -5.0633 -5.0633 -5.0630 -5.0630 -5.0617 -5.0617 -5.0346 -5.0346 -5.0252 -5.0252 0.1853 0.1853 0.9668 0.9668 5.6670 5.6670 7.8588 7.8588 8.5332 8.5332 8.6221 8.6221 9.3541 9.3541 9.4528 9.4528 9.7267 9.7267 10.4863 10.4863 10.7276 10.7276 10.7592 10.7592 11.3522 11.3522 11.4077 11.4077 11.9838 11.9838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.5900 0.5900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4504 PWs) bands (ev): -31.5368 -31.5368 -31.5252 -31.5252 -12.8800 -12.8800 -12.8298 -12.8298 -12.5302 -12.5302 -12.4720 -12.4720 -12.4512 -12.4512 -12.4335 -12.4335 -5.6365 -5.6365 -5.6337 -5.6337 -5.6184 -5.6184 -5.5988 -5.5988 -5.5895 -5.5895 -5.5838 -5.5838 -5.5803 -5.5803 -5.5640 -5.5640 -5.2253 -5.2253 -5.2084 -5.2084 -5.1576 -5.1576 -5.1380 -5.1380 -5.1199 -5.1199 -5.1166 -5.1166 -5.0885 -5.0885 -5.0561 -5.0561 -5.0507 -5.0507 -5.0444 -5.0444 -5.0224 -5.0224 -5.0186 -5.0186 0.1775 0.1775 1.7982 1.7982 4.6319 4.6319 6.8015 6.8015 7.7715 7.7715 8.1607 8.1607 9.0289 9.0289 9.2965 9.2965 10.4360 10.4360 10.7599 10.7599 11.0983 11.0983 11.4529 11.4529 11.5057 11.5057 12.0235 12.0235 12.1186 12.1186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2021 ( 4498 PWs) bands (ev): -31.5339 -31.5339 -31.5281 -31.5281 -12.8635 -12.8635 -12.8385 -12.8385 -12.5108 -12.5108 -12.4680 -12.4680 -12.4608 -12.4608 -12.4563 -12.4563 -5.6360 -5.6360 -5.6346 -5.6346 -5.6133 -5.6133 -5.6036 -5.6036 -5.5868 -5.5868 -5.5838 -5.5838 -5.5770 -5.5770 -5.5687 -5.5687 -5.2218 -5.2218 -5.2137 -5.2137 -5.1494 -5.1494 -5.1389 -5.1389 -5.1248 -5.1248 -5.1219 -5.1219 -5.0761 -5.0761 -5.0582 -5.0582 -5.0530 -5.0530 -5.0473 -5.0473 -5.0221 -5.0221 -5.0202 -5.0202 0.4582 0.4582 1.2031 1.2031 5.5786 5.5786 6.9855 6.9855 7.2215 7.2215 8.3597 8.3597 8.6051 8.6051 8.8049 8.8049 10.2291 10.2291 10.5134 10.5134 11.2882 11.2882 11.5198 11.5198 11.7076 11.7076 11.8699 11.8699 12.6356 12.6356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4504 PWs) bands (ev): -31.5358 -31.5358 -31.5243 -31.5243 -12.8826 -12.8826 -12.8393 -12.8393 -12.5334 -12.5334 -12.4865 -12.4865 -12.4624 -12.4624 -12.4352 -12.4352 -5.6387 -5.6387 -5.6352 -5.6352 -5.6221 -5.6221 -5.6159 -5.6159 -5.5978 -5.5978 -5.5816 -5.5816 -5.5744 -5.5744 -5.5666 -5.5666 -5.2064 -5.2064 -5.1989 -5.1989 -5.1690 -5.1690 -5.1542 -5.1542 -5.1329 -5.1329 -5.1158 -5.1158 -5.0904 -5.0904 -5.0437 -5.0437 -5.0361 -5.0361 -5.0268 -5.0268 -5.0153 -5.0153 -5.0025 -5.0025 0.9872 0.9872 2.3565 2.3565 3.9680 3.9680 5.7207 5.7207 6.3216 6.3216 7.9306 7.9306 8.1659 8.1659 8.3219 8.3219 9.6771 9.6771 10.5571 10.5571 11.5309 11.5309 12.0014 12.0014 12.1332 12.1332 13.0373 13.0373 13.1251 13.1252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2021 ( 4504 PWs) bands (ev): -31.5329 -31.5329 -31.5272 -31.5272 -12.8680 -12.8680 -12.8465 -12.8465 -12.5141 -12.5141 -12.4829 -12.4829 -12.4675 -12.4675 -12.4615 -12.4615 -5.6377 -5.6377 -5.6360 -5.6360 -5.6203 -5.6203 -5.6172 -5.6172 -5.5935 -5.5935 -5.5851 -5.5851 -5.5727 -5.5727 -5.5689 -5.5689 -5.2056 -5.2056 -5.2018 -5.2018 -5.1650 -5.1650 -5.1572 -5.1572 -5.1301 -5.1301 -5.1222 -5.1222 -5.0758 -5.0758 -5.0533 -5.0533 -5.0337 -5.0337 -5.0294 -5.0294 -5.0128 -5.0128 -5.0064 -5.0064 1.2306 1.2306 1.8648 1.8648 4.3811 4.3811 5.1530 5.1530 7.1241 7.1241 7.9999 7.9999 8.1209 8.1209 8.5754 8.5754 9.5739 9.5739 10.1913 10.1913 10.9397 10.9397 12.0902 12.0902 12.3184 12.3184 12.3710 12.3710 13.0230 13.0230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4518 PWs) bands (ev): -31.5353 -31.5353 -31.5239 -31.5239 -12.8842 -12.8842 -12.8441 -12.8441 -12.5352 -12.5352 -12.4937 -12.4937 -12.4677 -12.4677 -12.4358 -12.4358 -5.6355 -5.6355 -5.6341 -5.6341 -5.6308 -5.6308 -5.6203 -5.6203 -5.6028 -5.6028 -5.5804 -5.5804 -5.5763 -5.5763 -5.5662 -5.5662 -5.2032 -5.2032 -5.1860 -5.1860 -5.1813 -5.1813 -5.1627 -5.1627 -5.1310 -5.1310 -5.1069 -5.1069 -5.0954 -5.0954 -5.0428 -5.0428 -5.0304 -5.0304 -5.0140 -5.0140 -5.0124 -5.0124 -4.9988 -4.9988 1.8801 1.8801 2.8605 2.8605 2.8766 2.8766 4.6907 4.6907 6.8534 6.8534 7.6583 7.6583 7.8272 7.8272 7.8830 7.8830 9.2190 9.2190 10.5965 10.5965 11.6552 11.6552 12.5413 12.5413 12.5975 12.5975 13.0741 13.0742 13.1268 13.4707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2021 ( 4526 PWs) bands (ev): -31.5324 -31.5324 -31.5267 -31.5267 -12.8705 -12.8705 -12.8507 -12.8507 -12.5162 -12.5162 -12.4902 -12.4902 -12.4726 -12.4726 -12.4619 -12.4619 -5.6353 -5.6353 -5.6347 -5.6347 -5.6276 -5.6276 -5.6226 -5.6226 -5.5978 -5.5978 -5.5870 -5.5870 -5.5726 -5.5726 -5.5679 -5.5679 -5.2024 -5.2024 -5.1963 -5.1963 -5.1710 -5.1710 -5.1639 -5.1639 -5.1276 -5.1276 -5.1178 -5.1178 -5.0779 -5.0779 -5.0548 -5.0548 -5.0212 -5.0212 -5.0151 -5.0151 -5.0132 -5.0132 -5.0054 -5.0054 2.0465 2.0465 2.4692 2.4692 3.2907 3.2907 4.0770 4.0770 7.5243 7.5243 7.8457 7.8457 7.8696 7.8696 8.3817 8.3817 9.6076 9.6076 9.9156 9.9156 10.7853 10.7853 11.5747 11.5747 12.6635 12.6635 12.9461 12.9461 13.0668 13.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887-0.0000 ( 4509 PWs) bands (ev): -31.5360 -31.5360 -31.5245 -31.5245 -12.8819 -12.8819 -12.8368 -12.8368 -12.5324 -12.5324 -12.4827 -12.4827 -12.4599 -12.4599 -12.4351 -12.4351 -5.6395 -5.6395 -5.6365 -5.6365 -5.6202 -5.6202 -5.6121 -5.6121 -5.5964 -5.5964 -5.5824 -5.5824 -5.5729 -5.5729 -5.5650 -5.5650 -5.2095 -5.2095 -5.2026 -5.2026 -5.1640 -5.1640 -5.1503 -5.1503 -5.1346 -5.1346 -5.1139 -5.1139 -5.0900 -5.0900 -5.0572 -5.0572 -5.0360 -5.0360 -5.0345 -5.0345 -5.0120 -5.0120 -5.0019 -5.0019 0.7263 0.7263 2.1837 2.1837 4.3626 4.3626 6.2237 6.2237 6.3550 6.3550 7.2727 7.2727 8.1794 8.1794 8.8904 8.8904 10.6125 10.6125 10.7525 10.7525 11.3816 11.3816 11.6352 11.6352 12.2316 12.2316 12.5371 12.5371 12.7722 12.7722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.2021 ( 4509 PWs) bands (ev): -31.5331 -31.5331 -31.5274 -31.5274 -12.8668 -12.8668 -12.8444 -12.8444 -12.5129 -12.5129 -12.4786 -12.4786 -12.4652 -12.4652 -12.4621 -12.4621 -5.6389 -5.6389 -5.6372 -5.6372 -5.6178 -5.6178 -5.6135 -5.6135 -5.5932 -5.5932 -5.5839 -5.5839 -5.5724 -5.5724 -5.5671 -5.5671 -5.2102 -5.2102 -5.2021 -5.2021 -5.1634 -5.1634 -5.1533 -5.1533 -5.1300 -5.1300 -5.1193 -5.1193 -5.0782 -5.0782 -5.0601 -5.0601 -5.0397 -5.0397 -5.0363 -5.0363 -5.0118 -5.0118 -5.0032 -5.0032 0.9831 0.9831 1.6572 1.6572 4.8795 4.8795 5.6981 5.6981 7.0494 7.0494 7.4796 7.4796 7.9581 7.9581 8.6785 8.6785 10.3147 10.3147 10.9020 10.9020 11.0652 11.0652 11.6496 11.6496 11.8220 11.8220 12.8801 12.8801 13.1035 13.1035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811-0.0000 ( 4508 PWs) bands (ev): -31.5353 -31.5353 -31.5239 -31.5239 -12.8841 -12.8841 -12.8437 -12.8437 -12.5344 -12.5344 -12.4933 -12.4933 -12.4685 -12.4685 -12.4367 -12.4367 -5.6439 -5.6439 -5.6397 -5.6397 -5.6247 -5.6247 -5.6157 -5.6157 -5.6041 -5.6041 -5.5834 -5.5834 -5.5669 -5.5669 -5.5658 -5.5658 -5.2036 -5.2036 -5.1896 -5.1896 -5.1749 -5.1749 -5.1597 -5.1597 -5.1311 -5.1311 -5.1106 -5.1106 -5.0925 -5.0925 -5.0573 -5.0573 -5.0446 -5.0446 -5.0261 -5.0261 -4.9920 -4.9920 -4.9846 -4.9846 1.7010 1.7010 2.8726 2.8726 3.2760 3.2760 4.7360 4.7360 6.3879 6.3879 7.0422 7.0422 7.6382 7.6382 8.0559 8.0559 10.5758 10.5758 10.9428 10.9428 11.9275 11.9275 12.0567 12.0567 12.4729 12.4729 12.5172 12.5172 12.7348 12.7348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811 0.2021 ( 4518 PWs) bands (ev): -31.5324 -31.5324 -31.5267 -31.5267 -12.8704 -12.8704 -12.8504 -12.8504 -12.5150 -12.5150 -12.4886 -12.4886 -12.4738 -12.4738 -12.4638 -12.4638 -5.6429 -5.6429 -5.6408 -5.6408 -5.6229 -5.6229 -5.6168 -5.6168 -5.6000 -5.6000 -5.5870 -5.5870 -5.5681 -5.5681 -5.5645 -5.5645 -5.2054 -5.2054 -5.1911 -5.1911 -5.1710 -5.1710 -5.1627 -5.1627 -5.1271 -5.1271 -5.1154 -5.1154 -5.0824 -5.0824 -5.0610 -5.0610 -5.0426 -5.0426 -5.0309 -5.0309 -4.9918 -4.9918 -4.9868 -4.9868 1.9037 1.9037 2.4273 2.4273 3.6444 3.6444 4.2897 4.2897 6.7079 6.7079 7.2657 7.2657 7.7406 7.7406 8.5239 8.5239 10.1467 10.1467 10.5113 10.5113 11.7041 11.7041 11.8077 11.8077 12.3417 12.3417 12.6675 12.6675 13.0222 13.0222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774-0.0000 ( 4515 PWs) bands (ev): -31.5350 -31.5350 -31.5236 -31.5236 -12.8847 -12.8847 -12.8458 -12.8458 -12.5343 -12.5343 -12.4965 -12.4965 -12.4719 -12.4719 -12.4381 -12.4381 -5.6514 -5.6514 -5.6439 -5.6439 -5.6228 -5.6228 -5.6119 -5.6119 -5.6082 -5.6082 -5.5849 -5.5849 -5.5655 -5.5655 -5.5602 -5.5602 -5.2030 -5.2030 -5.1912 -5.1912 -5.1717 -5.1717 -5.1558 -5.1558 -5.1299 -5.1299 -5.1105 -5.1105 -5.0868 -5.0868 -5.0784 -5.0784 -5.0501 -5.0501 -5.0288 -5.0288 -4.9760 -4.9760 -4.9729 -4.9729 2.5783 2.5783 2.5784 2.5784 3.6965 3.6965 3.7127 3.7127 5.6561 5.6561 7.3481 7.3481 7.6030 7.6030 7.6060 7.6060 11.5328 11.5328 11.5753 11.5753 11.5904 11.5904 11.8175 11.8175 12.1353 12.1353 12.1750 12.1750 13.1646 13.1647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774 0.2021 ( 4548 PWs) bands (ev): -31.5322 -31.5322 -31.5265 -31.5265 -12.8716 -12.8716 -12.8521 -12.8521 -12.5146 -12.5146 -12.4907 -12.4907 -12.4778 -12.4778 -12.4661 -12.4661 -5.6495 -5.6495 -5.6458 -5.6458 -5.6220 -5.6220 -5.6124 -5.6124 -5.6046 -5.6046 -5.5887 -5.5887 -5.5649 -5.5649 -5.5602 -5.5602 -5.2064 -5.2064 -5.1901 -5.1901 -5.1681 -5.1681 -5.1598 -5.1598 -5.1292 -5.1292 -5.1076 -5.1076 -5.0876 -5.0876 -5.0732 -5.0732 -5.0509 -5.0509 -5.0341 -5.0341 -4.9772 -4.9772 -4.9737 -4.9737 2.6834 2.6834 2.6851 2.6851 3.4756 3.4756 3.4873 3.4873 5.9848 5.9848 6.7948 6.7948 8.1963 8.1963 8.2069 8.2069 10.5103 10.5103 10.5135 10.5135 12.0831 12.0831 12.1343 12.1343 12.5043 12.5043 12.5468 12.5468 13.4458 13.4459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2021 ( 4498 PWs) bands (ev): -31.5339 -31.5339 -31.5281 -31.5281 -12.8635 -12.8635 -12.8385 -12.8385 -12.5108 -12.5108 -12.4680 -12.4680 -12.4608 -12.4608 -12.4563 -12.4563 -5.6360 -5.6360 -5.6346 -5.6346 -5.6133 -5.6133 -5.6037 -5.6037 -5.5868 -5.5868 -5.5839 -5.5839 -5.5770 -5.5770 -5.5687 -5.5687 -5.2219 -5.2219 -5.2137 -5.2137 -5.1495 -5.1495 -5.1388 -5.1388 -5.1249 -5.1249 -5.1219 -5.1219 -5.0761 -5.0761 -5.0582 -5.0582 -5.0530 -5.0530 -5.0473 -5.0473 -5.0221 -5.0221 -5.0202 -5.0202 0.4582 0.4582 1.2031 1.2031 5.5786 5.5786 6.9856 6.9856 7.2215 7.2215 8.3597 8.3597 8.6051 8.6051 8.8049 8.8049 10.2291 10.2291 10.5134 10.5134 11.2881 11.2881 11.5198 11.5198 11.7076 11.7076 11.8699 11.8699 12.6356 12.6356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2021 ( 4504 PWs) bands (ev): -31.5329 -31.5329 -31.5272 -31.5272 -12.8680 -12.8680 -12.8465 -12.8465 -12.5141 -12.5141 -12.4829 -12.4829 -12.4675 -12.4675 -12.4615 -12.4615 -5.6377 -5.6377 -5.6360 -5.6360 -5.6202 -5.6202 -5.6172 -5.6172 -5.5935 -5.5935 -5.5851 -5.5851 -5.5727 -5.5727 -5.5688 -5.5688 -5.2056 -5.2056 -5.2018 -5.2018 -5.1650 -5.1650 -5.1572 -5.1572 -5.1302 -5.1302 -5.1222 -5.1222 -5.0758 -5.0758 -5.0533 -5.0533 -5.0337 -5.0337 -5.0294 -5.0294 -5.0128 -5.0128 -5.0065 -5.0065 1.2306 1.2306 1.8648 1.8648 4.3811 4.3811 5.1531 5.1531 7.1241 7.1241 7.9999 7.9999 8.1209 8.1209 8.5754 8.5754 9.5739 9.5739 10.1913 10.1913 10.9398 10.9398 12.0901 12.0901 12.3184 12.3184 12.3711 12.3711 13.0230 13.0230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 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 =-0.1667 0.4811-0.2021 ( 4518 PWs) bands (ev): -31.5324 -31.5324 -31.5267 -31.5267 -12.8704 -12.8704 -12.8504 -12.8504 -12.5150 -12.5150 -12.4886 -12.4886 -12.4738 -12.4738 -12.4638 -12.4638 -5.6429 -5.6429 -5.6408 -5.6408 -5.6229 -5.6229 -5.6168 -5.6168 -5.6000 -5.6000 -5.5870 -5.5870 -5.5682 -5.5682 -5.5645 -5.5645 -5.2054 -5.2054 -5.1911 -5.1911 -5.1711 -5.1711 -5.1627 -5.1627 -5.1271 -5.1271 -5.1154 -5.1154 -5.0824 -5.0824 -5.0610 -5.0610 -5.0426 -5.0426 -5.0309 -5.0309 -4.9918 -4.9918 -4.9868 -4.9868 1.9037 1.9037 2.4273 2.4273 3.6444 3.6444 4.2897 4.2897 6.7079 6.7079 7.2657 7.2657 7.7406 7.7406 8.5239 8.5239 10.1467 10.1467 10.5113 10.5113 11.7041 11.7041 11.8077 11.8077 12.3417 12.3417 12.6675 12.6675 13.0222 13.0222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4578 ev ! total energy = -834.41825773 Ry Harris-Foulkes estimate = -834.41825773 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -454.28416222 Ry hartree contribution = 289.93906904 Ry xc contribution = -198.45756783 Ry ewald contribution = -471.61556227 Ry smearing contrib. (-TS) = -0.00003444 Ry convergence has been achieved in 8 iterations Writing output data file CaGa2.save init_run : 1.30s CPU 1.43s WALL ( 1 calls) electrons : 38.84s CPU 39.88s WALL ( 1 calls) Called by init_run: wfcinit : 1.02s CPU 1.07s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 33.59s CPU 34.42s WALL ( 9 calls) sum_band : 4.42s CPU 4.45s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.82s CPU 0.84s WALL ( 9 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 323 calls) cegterg : 32.42s CPU 32.83s WALL ( 153 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.06s WALL ( 153 calls) addusdens : 0.44s CPU 0.44s WALL ( 9 calls) Called by *egterg: h_psi : 15.69s CPU 15.93s WALL ( 966 calls) s_psi : 1.59s CPU 1.59s WALL ( 966 calls) g_psi : 0.04s CPU 0.04s WALL ( 796 calls) cdiaghg : 12.69s CPU 12.78s WALL ( 932 calls) cegterg:over : 1.20s CPU 1.23s WALL ( 796 calls) cegterg:upda : 1.01s CPU 1.03s WALL ( 796 calls) cegterg:last : 0.28s CPU 0.30s WALL ( 153 calls) cdiaghg:chol : 0.74s CPU 0.75s WALL ( 932 calls) cdiaghg:inve : 0.56s CPU 0.54s WALL ( 932 calls) cdiaghg:para : 1.09s CPU 0.97s WALL ( 1864 calls) Called by h_psi: h_psi:vloc : 12.40s CPU 12.61s WALL ( 966 calls) h_psi:vnl : 3.18s CPU 3.25s WALL ( 966 calls) add_vuspsi : 1.75s CPU 1.81s WALL ( 966 calls) General routines calbec : 1.88s CPU 1.92s WALL ( 1119 calls) fft : 0.09s CPU 0.09s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 13.48s CPU 13.77s WALL ( 177492 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 5.02s CPU 5.19s WALL ( 177837 calls) PWSCF : 43.17s CPU 45.93s WALL This run was terminated on: 16:39:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=