Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:25:35 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 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 32 22 6 1553 848 134 Max 33 23 7 1563 864 139 Sum 1165 793 235 56015 30755 4873 bravais-lattice index = 14 lattice parameter (alat) = 7.8913 a.u. unit-cell volume = 731.3952 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 7.891307 celldm(2)= 1.000000 celldm(3)= 1.718600 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 1.718600 ) 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 0.581869 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 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 Ge 4.00 72.64000 Ge( 1.00) Ca 10.00 40.07800 Ca( 1.00) Al 3.00 26.98150 Al( 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 0.1454673), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2909346), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1454673), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2909346), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1454673), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2909346), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1454673), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2909346), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1454673), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2909346), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1454673), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2909346), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1454673), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2909346), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1454673), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2909346), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1454673), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2909346), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1454673), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2909346), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1454673), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1454673), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1454673), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1454673), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1454673), 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: 56015 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 30755 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 244, 32) NL pseudopotentials 0.24 Mb ( 122, 130) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1554) G-vector shells 0.01 Mb ( 734) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 244, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.13 Mb ( 130, 2, 32) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 23.98922, renormalised to 24.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 40.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 = 4.82E-04, avg # of iterations = 5.3 total cpu time spent up to now is 8.8 secs total energy = -108.85684601 Ry Harris-Foulkes estimate = -108.89425391 Ry estimated scf accuracy < 0.09993716 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 2.7 total cpu time spent up to now is 10.9 secs total energy = -108.86844751 Ry Harris-Foulkes estimate = -108.88028274 Ry estimated scf accuracy < 0.01985725 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-05, avg # of iterations = 6.0 total cpu time spent up to now is 14.1 secs total energy = -108.87087954 Ry Harris-Foulkes estimate = -108.88065179 Ry estimated scf accuracy < 0.02428021 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-05, avg # of iterations = 3.7 total cpu time spent up to now is 16.4 secs total energy = -108.87601525 Ry Harris-Foulkes estimate = -108.87636572 Ry estimated scf accuracy < 0.00145594 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-06, avg # of iterations = 6.0 total cpu time spent up to now is 19.3 secs total energy = -108.87628006 Ry Harris-Foulkes estimate = -108.87631471 Ry estimated scf accuracy < 0.00010215 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-07, avg # of iterations = 3.9 total cpu time spent up to now is 21.5 secs total energy = -108.87629310 Ry Harris-Foulkes estimate = -108.87629831 Ry estimated scf accuracy < 0.00001225 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-08, avg # of iterations = 5.1 total cpu time spent up to now is 24.1 secs total energy = -108.87629883 Ry Harris-Foulkes estimate = -108.87629938 Ry estimated scf accuracy < 0.00000138 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-09, avg # of iterations = 2.9 total cpu time spent up to now is 26.1 secs total energy = -108.87629894 Ry Harris-Foulkes estimate = -108.87629904 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-10, avg # of iterations = 5.4 total cpu time spent up to now is 28.9 secs total energy = -108.87629909 Ry Harris-Foulkes estimate = -108.87629913 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-10, avg # of iterations = 1.4 total cpu time spent up to now is 30.5 secs total energy = -108.87629909 Ry Harris-Foulkes estimate = -108.87629910 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-11, avg # of iterations = 4.9 total cpu time spent up to now is 33.1 secs total energy = -108.87629910 Ry Harris-Foulkes estimate = -108.87629910 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-11, avg # of iterations = 1.0 total cpu time spent up to now is 34.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3875 PWs) bands (ev): -34.3858 -34.3858 -15.6566 -15.6566 -15.2964 -15.2964 -15.2561 -15.2561 -4.2107 -4.2107 -2.3322 -2.3322 1.5087 1.5087 5.4337 5.4337 5.5335 5.5335 6.7227 6.7227 7.0513 7.0513 7.1929 7.1929 7.5218 7.5218 8.2483 8.2483 9.0321 9.0445 9.0558 9.0572 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 0.9987 0.9987 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 0.1455 ( 3881 PWs) bands (ev): -34.3858 -34.3858 -15.6566 -15.6566 -15.2965 -15.2965 -15.2560 -15.2560 -4.1197 -4.1197 -2.5731 -2.5731 2.0613 2.0613 5.5519 5.5519 5.6132 5.6132 5.6533 5.6533 6.7015 6.7015 6.8262 6.8262 7.1428 7.1428 8.7710 8.7710 8.9536 8.9536 8.9654 8.9654 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 0.9997 0.9997 0.2760 0.2760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2909 ( 3906 PWs) bands (ev): -34.3858 -34.3858 -15.6567 -15.6567 -15.2966 -15.2966 -15.2561 -15.2561 -4.0039 -4.0039 -2.8185 -2.8185 2.9317 2.9317 4.3692 4.3692 5.7477 5.7477 5.8517 5.8517 6.3318 6.3318 6.4463 6.4463 7.1804 7.1804 8.6942 8.6942 8.7935 8.7935 8.8028 8.8028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3863 PWs) bands (ev): -34.3852 -34.3852 -15.6592 -15.6592 -15.2977 -15.2977 -15.2622 -15.2622 -4.0573 -4.0573 -2.2267 -2.2267 1.6727 1.6727 4.1856 4.1856 5.2542 5.2542 5.7918 5.7918 6.6868 6.6868 6.8161 6.8161 7.9939 7.9939 8.4475 8.4475 9.2043 9.2043 9.2659 9.2660 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 0.9999 0.9999 0.4463 0.4463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1455 ( 3868 PWs) bands (ev): -34.3852 -34.3852 -15.6592 -15.6592 -15.2978 -15.2978 -15.2622 -15.2622 -3.9708 -3.9708 -2.4513 -2.4513 2.1884 2.1884 4.2426 4.2426 5.3722 5.3722 5.3947 5.3947 6.0177 6.0177 6.3848 6.3848 7.8225 7.8225 8.8342 8.8342 9.2797 9.2797 9.6615 9.6620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2909 ( 3876 PWs) bands (ev): -34.3852 -34.3852 -15.6593 -15.6593 -15.2979 -15.2979 -15.2622 -15.2622 -3.8638 -3.8638 -2.6769 -2.6769 2.9626 2.9626 4.0697 4.0697 4.8577 4.8577 5.4037 5.4037 5.4906 5.4906 6.3424 6.3424 7.9250 7.9250 9.1882 9.1882 9.2707 9.2707 9.3879 9.3879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3861 PWs) bands (ev): -34.3836 -34.3836 -15.6662 -15.6662 -15.3028 -15.3028 -15.2747 -15.2747 -3.6142 -3.6142 -1.9505 -1.9505 2.1147 2.1147 2.5295 2.5295 4.1440 4.1440 4.8163 4.8163 6.0740 6.0740 6.1714 6.1714 7.3852 7.3852 8.9688 8.9688 9.2426 9.2426 9.5734 9.5734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1455 ( 3861 PWs) bands (ev): -34.3836 -34.3836 -15.6662 -15.6662 -15.3028 -15.3028 -15.2747 -15.2747 -3.5388 -3.5388 -2.1327 -2.1327 2.3238 2.3238 2.8198 2.8198 3.9766 3.9766 4.8606 4.8606 5.7053 5.7053 6.0074 6.0074 7.4092 7.4092 8.3384 8.3384 9.3935 9.3935 10.0603 10.0603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2909 ( 3870 PWs) bands (ev): -34.3837 -34.3837 -15.6662 -15.6662 -15.3029 -15.3029 -15.2747 -15.2747 -3.4596 -3.4596 -2.2906 -2.2906 2.4994 2.4994 2.8475 2.8475 4.3357 4.3357 4.8185 4.8185 5.1256 5.1256 6.1026 6.1026 7.6340 7.6340 8.4387 8.4387 9.0680 9.0680 9.7307 9.7307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3865 PWs) bands (ev): -34.3821 -34.3821 -15.6739 -15.6739 -15.3116 -15.3116 -15.2825 -15.2825 -2.9594 -2.9594 -1.6980 -1.6980 1.2968 1.2968 2.3228 2.3228 3.3255 3.3255 4.4726 4.4726 5.2408 5.2408 5.7055 5.7055 6.8484 6.8484 8.9126 8.9126 9.3972 9.3972 9.8920 9.8920 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 0.0698 0.0698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1455 ( 3853 PWs) bands (ev): -34.3821 -34.3821 -15.6739 -15.6739 -15.3116 -15.3116 -15.2824 -15.2824 -2.9019 -2.9019 -1.8071 -1.8071 1.3181 1.3181 2.2520 2.2520 3.5808 3.5808 4.4559 4.4559 5.3112 5.3112 5.7361 5.7361 6.9495 6.9495 8.3308 8.3308 8.9578 8.9578 10.0229 10.0229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2909 ( 3842 PWs) bands (ev): -34.3821 -34.3821 -15.6739 -15.6739 -15.3116 -15.3116 -15.2824 -15.2824 -2.8724 -2.8724 -1.8373 -1.8373 1.2649 1.2649 1.9851 1.9851 4.1735 4.1735 4.4072 4.4072 5.5445 5.5445 5.8680 5.8680 7.3150 7.3150 7.9060 7.9060 8.0469 8.0469 9.1645 9.1645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3834 PWs) bands (ev): -34.3815 -34.3815 -15.6773 -15.6773 -15.3162 -15.3162 -15.2843 -15.2843 -2.4759 -2.4759 -1.7493 -1.7493 0.9004 0.9004 1.9107 1.9107 3.7409 3.7409 4.3496 4.3496 4.5836 4.5836 5.5581 5.5581 6.6569 6.6569 8.9138 8.9138 9.1854 9.1854 10.2323 10.2323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1455 ( 3848 PWs) bands (ev): -34.3815 -34.3815 -15.6773 -15.6773 -15.3163 -15.3163 -15.2843 -15.2843 -2.4763 -2.4763 -1.7204 -1.7204 0.8822 0.8822 1.6220 1.6220 3.9905 3.9905 4.3038 4.3038 5.1246 5.1246 5.6651 5.6651 6.8099 6.8099 8.2523 8.2523 8.5356 8.5356 9.6764 9.6764 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 0.5590 0.5590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2909 ( 3824 PWs) bands (ev): -34.3815 -34.3815 -15.6773 -15.6773 -15.3162 -15.3162 -15.2843 -15.2843 -2.4765 -2.4765 -1.6911 -1.6911 0.9010 0.9010 1.3433 1.3433 4.2411 4.2411 4.3170 4.3170 5.6682 5.6682 5.8003 5.8003 7.2899 7.2899 7.3824 7.3824 8.1493 8.1493 8.7259 8.7259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3857 PWs) bands (ev): -34.3841 -34.3841 -15.6640 -15.6640 -15.3006 -15.3006 -15.2718 -15.2718 -3.7585 -3.7585 -2.0337 -2.0337 1.9790 1.9790 3.0492 3.0492 4.4047 4.4047 4.8710 4.8710 5.9338 5.9338 6.5317 6.5317 8.3289 8.3289 8.6774 8.6774 9.3014 9.3014 9.4421 9.4421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1455 ( 3854 PWs) bands (ev): -34.3841 -34.3841 -15.6640 -15.6640 -15.3007 -15.3007 -15.2718 -15.2718 -3.6830 -3.6830 -2.2200 -2.2200 2.3553 2.3553 3.1274 3.1274 4.3213 4.3213 4.8230 4.8230 5.8322 5.8322 6.0967 6.0967 8.3158 8.3158 8.6720 8.6720 8.9618 8.9618 9.6793 9.6794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2909 ( 3884 PWs) bands (ev): -34.3841 -34.3841 -15.6641 -15.6641 -15.3008 -15.3008 -15.2719 -15.2719 -3.5907 -3.5907 -2.4118 -2.4118 2.9254 2.9254 3.0135 3.0135 4.5297 4.5297 4.8798 4.8798 5.0209 5.0209 5.8641 5.8641 8.3670 8.3670 9.0097 9.0097 9.3115 9.3115 9.4847 9.4847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3853 PWs) bands (ev): -34.3826 -34.3826 -15.6713 -15.6713 -15.3067 -15.3067 -15.2828 -15.2828 -3.2011 -3.2011 -1.7488 -1.7488 1.8182 1.8182 2.3944 2.3944 3.3765 3.3765 4.0532 4.0532 5.3098 5.3098 5.7919 5.7919 8.0526 8.0526 9.1241 9.1241 9.4643 9.4644 9.7152 9.7154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1455 ( 3859 PWs) bands (ev): -34.3826 -34.3826 -15.6714 -15.6714 -15.3068 -15.3068 -15.2828 -15.2828 -3.1398 -3.1398 -1.8790 -1.8790 1.7771 1.7771 2.5756 2.5756 3.5147 3.5147 4.0821 4.0821 5.2490 5.2490 5.7221 5.7221 8.1507 8.1507 8.2469 8.2469 9.4889 9.4889 9.9313 9.9313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2909 ( 3872 PWs) bands (ev): -34.3826 -34.3826 -15.6714 -15.6714 -15.3068 -15.3068 -15.2828 -15.2828 -3.0827 -3.0827 -1.9798 -1.9798 1.7506 1.7506 2.4206 2.4206 4.0217 4.0217 4.2431 4.2431 5.2647 5.2647 5.4529 5.4529 7.9889 7.9889 8.4582 8.4582 8.8841 8.8841 9.5408 9.5408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3842 PWs) bands (ev): -34.3815 -34.3815 -15.6769 -15.6769 -15.3132 -15.3132 -15.2878 -15.2878 -2.5425 -2.5425 -1.6782 -1.6782 1.0832 1.0832 2.0045 2.0045 3.5009 3.5009 3.7213 3.7213 4.8044 4.8044 5.1699 5.1699 7.7880 7.7880 8.9666 8.9666 9.6052 9.6052 9.8710 9.8710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1455 ( 3842 PWs) bands (ev): -34.3815 -34.3815 -15.6769 -15.6769 -15.3132 -15.3132 -15.2878 -15.2878 -2.5091 -2.5091 -1.7169 -1.7169 1.0861 1.0861 1.7942 1.7942 3.5826 3.5826 3.9688 3.9688 5.0206 5.0206 5.1931 5.1931 7.8412 7.8412 8.4686 8.4686 9.2607 9.2607 9.5132 9.5132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2909 ( 3836 PWs) bands (ev): -34.3815 -34.3815 -15.6769 -15.6769 -15.3132 -15.3132 -15.2878 -15.2878 -2.5046 -2.5046 -1.6946 -1.6946 1.0251 1.0251 1.5819 1.5819 3.6483 3.6483 4.3186 4.3186 5.0318 5.0318 5.6375 5.6375 7.7444 7.7444 8.1021 8.1021 8.3624 8.3624 9.5419 9.5419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3843 PWs) bands (ev): -34.3815 -34.3815 -15.6765 -15.6765 -15.3089 -15.3089 -15.2926 -15.2926 -2.5984 -2.5984 -1.6198 -1.6198 1.3748 1.3748 2.0651 2.0651 2.9036 2.9036 3.6820 3.6820 4.6444 4.6444 5.1477 5.1477 8.9441 8.9441 9.2661 9.2661 9.3164 9.3164 9.9260 9.9451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1455 ( 3851 PWs) bands (ev): -34.3815 -34.3815 -15.6765 -15.6765 -15.3089 -15.3089 -15.2927 -15.2927 -2.5663 -2.5663 -1.6580 -1.6580 1.2816 1.2816 1.9545 1.9545 3.0261 3.0261 4.0069 4.0069 4.4965 4.4965 5.3846 5.3846 8.2639 8.2639 8.9616 8.9616 9.4642 9.4642 9.8231 9.8231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2909 ( 3832 PWs) bands (ev): -34.3815 -34.3815 -15.6764 -15.6764 -15.3088 -15.3088 -15.2926 -15.2926 -2.5310 -2.5310 -1.7000 -1.7000 1.2154 1.2154 1.8431 1.8431 3.1404 3.1404 4.2706 4.2706 4.5252 4.5252 5.5471 5.5471 7.8280 7.8280 8.3391 8.3391 9.8126 9.8126 10.1399 10.1400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3850 PWs) bands (ev): -34.3811 -34.3811 -15.6786 -15.6786 -15.3088 -15.3088 -15.2977 -15.2977 -2.1244 -2.1244 -1.7562 -1.7562 1.2884 1.2884 1.7054 1.7054 2.5566 2.5566 4.1018 4.1018 4.4811 4.4811 4.5903 4.5903 8.5555 8.5555 9.4084 9.4084 9.5509 9.5509 9.7965 9.7965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1455 ( 3841 PWs) bands (ev): -34.3811 -34.3811 -15.6786 -15.6786 -15.3088 -15.3088 -15.2977 -15.2977 -2.1174 -2.1174 -1.7465 -1.7465 1.2217 1.2217 1.5633 1.5633 2.6591 2.6591 4.1387 4.1387 4.4874 4.4874 4.9451 4.9451 8.5324 8.5324 8.8090 8.8090 9.1694 9.1694 10.1729 10.1729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2909 ( 3836 PWs) bands (ev): -34.3811 -34.3811 -15.6785 -15.6785 -15.3088 -15.3088 -15.2977 -15.2977 -2.1103 -2.1103 -1.7368 -1.7368 1.1672 1.1672 1.4312 1.4312 2.7946 2.7946 3.8922 3.8922 4.8274 4.8274 5.3463 5.3463 8.0555 8.0555 8.0724 8.0724 9.7060 9.7060 10.5122 10.5130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1455 ( 3868 PWs) bands (ev): -34.3852 -34.3852 -15.6592 -15.6592 -15.2978 -15.2978 -15.2622 -15.2622 -3.9722 -3.9722 -2.4475 -2.4475 2.1771 2.1771 4.2478 4.2478 5.2630 5.2630 5.3356 5.3356 6.0425 6.0425 6.6922 6.6922 8.1083 8.1083 8.9218 8.9218 9.0098 9.0098 9.2366 9.2366 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1455 ( 3861 PWs) bands (ev): -34.3836 -34.3836 -15.6662 -15.6662 -15.3028 -15.3028 -15.2747 -15.2747 -3.5495 -3.5495 -2.1024 -2.1024 2.2798 2.2798 2.6494 2.6494 4.1006 4.1006 4.7790 4.7790 6.0568 6.0568 6.2381 6.2381 7.7626 7.7626 8.0437 8.0437 8.9453 8.9453 9.4950 9.4950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1455 ( 3853 PWs) bands (ev): -34.3821 -34.3821 -15.6739 -15.6739 -15.3116 -15.3116 -15.2824 -15.2824 -2.9340 -2.9340 -1.7230 -1.7230 1.2034 1.2034 2.1019 2.1019 3.7463 3.7463 4.4191 4.4191 5.7318 5.7318 5.8591 5.8591 7.0561 7.0561 7.9504 7.9504 8.4659 8.4659 9.6917 9.6918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1455 ( 3859 PWs) bands (ev): -34.3826 -34.3826 -15.6714 -15.6714 -15.3068 -15.3068 -15.2828 -15.2828 -3.1528 -3.1528 -1.8432 -1.8432 1.7200 1.7200 2.4262 2.4262 3.7050 3.7050 4.0345 4.0345 5.3499 5.3499 5.9433 5.9433 7.8409 7.8409 8.4584 8.4584 9.3164 9.3164 9.7476 9.7476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1455 ( 3842 PWs) bands (ev): -34.3815 -34.3815 -15.6769 -15.6769 -15.3132 -15.3132 -15.2879 -15.2879 -2.5381 -2.5381 -1.6551 -1.6551 0.9989 0.9989 1.7787 1.7787 3.6018 3.6018 4.0020 4.0020 5.0081 5.0081 5.3978 5.3978 7.7389 7.7389 8.3972 8.3972 8.9790 8.9790 9.5445 9.5445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8131 ev ! total energy = -108.87629910 Ry Harris-Foulkes estimate = -108.87629910 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -31.31174981 Ry hartree contribution = 23.60488097 Ry xc contribution = -30.65784985 Ry ewald contribution = -70.51149471 Ry smearing contrib. (-TS) = -0.00008571 Ry convergence has been achieved in 12 iterations Writing output data file CaxAlGex2.save init_run : 1.06s CPU 1.12s WALL ( 1 calls) electrons : 30.68s CPU 31.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.77s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 25.15s CPU 25.71s WALL ( 13 calls) sum_band : 4.66s CPU 4.72s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.04s WALL ( 13 calls) newd : 0.84s CPU 0.85s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 945 calls) cegterg : 23.38s CPU 23.74s WALL ( 455 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.44s WALL ( 455 calls) addusdens : 0.60s CPU 0.60s WALL ( 13 calls) Called by *egterg: h_psi : 13.82s CPU 14.02s WALL ( 2397 calls) s_psi : 0.83s CPU 0.91s WALL ( 2397 calls) g_psi : 0.04s CPU 0.04s WALL ( 1907 calls) cdiaghg : 7.30s CPU 7.54s WALL ( 2327 calls) cegterg:over : 0.62s CPU 0.57s WALL ( 1907 calls) cegterg:upda : 0.56s CPU 0.57s WALL ( 1907 calls) cegterg:last : 0.17s CPU 0.18s WALL ( 457 calls) cdiaghg:chol : 0.35s CPU 0.43s WALL ( 2327 calls) cdiaghg:inve : 0.21s CPU 0.15s WALL ( 2327 calls) cdiaghg:para : 0.39s CPU 0.47s WALL ( 4654 calls) Called by h_psi: h_psi:vloc : 11.50s CPU 11.75s WALL ( 2397 calls) h_psi:vnl : 2.26s CPU 2.23s WALL ( 2397 calls) add_vuspsi : 1.10s CPU 1.09s WALL ( 2397 calls) General routines calbec : 1.48s CPU 1.47s WALL ( 2852 calls) fft : 0.08s CPU 0.10s WALL ( 397 calls) ffts : 0.02s CPU 0.02s WALL ( 104 calls) fftw : 12.76s CPU 13.05s WALL ( 192100 calls) interpolate : 0.02s CPU 0.04s WALL ( 104 calls) Parallel routines fft_scatter : 5.26s CPU 5.15s WALL ( 192601 calls) PWSCF : 34.71s CPU 36.73s WALL This run was terminated on: 18:26:12 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=