Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:27: 3 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 21 6 1518 826 130 Max 33 22 7 1523 847 135 Sum 1159 769 223 54689 30035 4753 bravais-lattice index = 14 lattice parameter (alat) = 7.8046 a.u. unit-cell volume = 712.2451 (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)= 7.804568 celldm(2)= 1.000000 celldm(3)= 1.730024 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 1.730024 ) 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 0.578027 ) 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 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 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 0.1445066), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2890133), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1445066), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2890133), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1445066), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2890133), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1445066), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2890133), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1445066), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2890133), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1445066), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2890133), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1445066), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2890133), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1445066), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2890133), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1445066), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2890133), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1445066), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2890133), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1445066), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1445066), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1445066), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1445066), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1445066), 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: 54689 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 30035 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 224, 32) NL pseudopotentials 0.29 Mb ( 112, 170) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1521) G-vector shells 0.01 Mb ( 705) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 224, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.17 Mb ( 170, 2, 32) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 23.98952, renormalised to 24.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 41.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.60E-04, avg # of iterations = 5.3 total cpu time spent up to now is 10.1 secs total energy = -108.06847065 Ry Harris-Foulkes estimate = -108.13118039 Ry estimated scf accuracy < 0.13967290 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-04, avg # of iterations = 4.7 total cpu time spent up to now is 12.9 secs total energy = -108.09212460 Ry Harris-Foulkes estimate = -108.11217261 Ry estimated scf accuracy < 0.03423050 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 6.2 total cpu time spent up to now is 16.2 secs total energy = -108.09868742 Ry Harris-Foulkes estimate = -108.10741219 Ry estimated scf accuracy < 0.02059116 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-05, avg # of iterations = 3.5 total cpu time spent up to now is 18.6 secs total energy = -108.10330444 Ry Harris-Foulkes estimate = -108.10391927 Ry estimated scf accuracy < 0.00210748 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-06, avg # of iterations = 7.1 total cpu time spent up to now is 22.4 secs total energy = -108.10374804 Ry Harris-Foulkes estimate = -108.10376695 Ry estimated scf accuracy < 0.00004974 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 5.1 total cpu time spent up to now is 25.4 secs total energy = -108.10377429 Ry Harris-Foulkes estimate = -108.10377455 Ry estimated scf accuracy < 0.00000115 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-09, avg # of iterations = 4.9 total cpu time spent up to now is 28.6 secs total energy = -108.10377519 Ry Harris-Foulkes estimate = -108.10377529 Ry estimated scf accuracy < 0.00000028 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.4 total cpu time spent up to now is 30.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -34.2206 -34.2206 -15.4873 -15.4873 -15.1266 -15.1266 -15.0873 -15.0873 -3.7722 -3.7722 -1.5873 -1.5873 1.7315 1.7315 5.4607 5.4607 5.4834 5.4834 6.7132 6.7132 7.0725 7.0725 7.0995 7.0995 7.9087 7.9087 8.1470 8.1470 8.9327 8.9328 8.9413 8.9413 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 0.9787 0.9787 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 0.1445 ( 3767 PWs) bands (ev): -34.2205 -34.2205 -15.4871 -15.4871 -15.1264 -15.1264 -15.0871 -15.0871 -3.6910 -3.6910 -1.8501 -1.8501 2.3156 2.3156 5.5588 5.5588 5.5820 5.5820 5.7235 5.7235 6.7603 6.7603 6.7838 6.7838 7.4013 7.4013 8.8246 8.8246 8.8337 8.8337 9.0509 9.0509 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 0.5905 0.5905 0.2044 0.2044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2890 ( 3774 PWs) bands (ev): -34.2205 -34.2205 -15.4872 -15.4872 -15.1265 -15.1265 -15.0871 -15.0871 -3.5930 -3.5930 -2.0994 -2.0994 3.2282 3.2282 4.5206 4.5206 5.7023 5.7023 5.7270 5.7270 6.4553 6.4553 6.4758 6.4758 7.3939 7.3939 8.6596 8.6596 8.6675 8.6675 9.1919 9.1919 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 ( 3773 PWs) bands (ev): -34.2198 -34.2198 -15.4901 -15.4901 -15.1280 -15.1280 -15.0938 -15.0938 -3.6122 -3.6122 -1.4670 -1.4670 1.9013 1.9013 4.2483 4.2483 5.2358 5.2358 5.9745 5.9745 6.7138 6.7138 6.7832 6.7832 8.0286 8.0286 8.5249 8.5250 9.2842 9.2843 9.3273 9.3276 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 0.9778 0.9778 0.2119 0.2119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1445 ( 3757 PWs) bands (ev): -34.2198 -34.2198 -15.4901 -15.4901 -15.1280 -15.1280 -15.0937 -15.0937 -3.5352 -3.5352 -1.7133 -1.7133 2.4549 2.4549 4.2906 4.2906 5.3324 5.3324 5.6489 5.6489 6.0360 6.0360 6.4288 6.4288 7.8416 7.8416 8.8171 8.8172 9.2216 9.2216 9.4940 9.4942 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 0.1443-0.2890 ( 3778 PWs) bands (ev): -34.2198 -34.2198 -15.4902 -15.4902 -15.1281 -15.1281 -15.0938 -15.0938 -3.4442 -3.4442 -1.9451 -1.9451 3.2945 3.2945 4.1729 4.1729 4.9453 4.9453 5.3514 5.3514 5.6119 5.6119 6.3989 6.3989 7.9342 7.9342 9.0945 9.0945 9.1370 9.1371 9.3719 9.3719 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 ( 3747 PWs) bands (ev): -34.2181 -34.2181 -15.4979 -15.4979 -15.1340 -15.1340 -15.1069 -15.1069 -3.1461 -3.1461 -1.1416 -1.1416 2.3673 2.3673 2.5980 2.5980 4.3803 4.3803 4.7945 4.7945 6.1463 6.1463 6.2168 6.2168 7.3232 7.3232 9.0510 9.0510 9.1856 9.1856 9.6271 9.6271 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 0.1445 ( 3766 PWs) bands (ev): -34.2181 -34.2181 -15.4979 -15.4979 -15.1340 -15.1340 -15.1070 -15.1070 -3.0796 -3.0796 -1.3443 -1.3443 2.5267 2.5267 2.9865 2.9865 4.2052 4.2052 4.8210 4.8210 5.7984 5.7984 6.0615 6.0615 7.3588 7.3588 8.3446 8.3446 9.3865 9.3865 10.0873 10.0875 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 0.2887-0.2890 ( 3764 PWs) bands (ev): -34.2181 -34.2181 -15.4980 -15.4980 -15.1340 -15.1340 -15.1070 -15.1070 -3.0105 -3.0105 -1.5143 -1.5143 2.5872 2.5872 3.3130 3.3130 4.3561 4.3561 4.7854 4.7854 5.2456 5.2456 6.1516 6.1516 7.5672 7.5672 8.4326 8.4326 9.0752 9.0752 9.6647 9.8861 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 ( 3740 PWs) bands (ev): -34.2164 -34.2164 -15.5066 -15.5066 -15.1444 -15.1444 -15.1145 -15.1145 -2.4382 -2.4382 -0.8266 -0.8266 1.3251 1.3251 2.7223 2.7223 3.4110 3.4110 4.4547 4.4547 5.3636 5.3636 5.7522 5.7522 6.7799 6.7799 8.8926 8.8926 9.3976 9.3976 10.0150 10.0150 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 0.2547 0.2547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1445 ( 3734 PWs) bands (ev): -34.2164 -34.2164 -15.5066 -15.5066 -15.1444 -15.1444 -15.1145 -15.1145 -2.3885 -2.3885 -0.9477 -0.9477 1.3573 1.3573 2.6386 2.6386 3.6856 3.6856 4.4336 4.4336 5.4188 5.4188 5.7931 5.7931 6.8915 6.8915 8.3715 8.3715 8.8995 8.8995 10.0968 10.0968 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2890 ( 3750 PWs) bands (ev): -34.2164 -34.2164 -15.5067 -15.5067 -15.1445 -15.1445 -15.1145 -15.1145 -2.3586 -2.3586 -0.9845 -0.9845 1.2950 1.2950 2.3898 2.3898 4.2388 4.2388 4.3877 4.3877 5.6407 5.6407 5.9135 5.9135 7.2685 7.2685 7.8675 7.8675 8.1040 8.1040 9.3041 9.3041 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 ( 3754 PWs) bands (ev): -34.2157 -34.2157 -15.5105 -15.5105 -15.1498 -15.1498 -15.1163 -15.1163 -1.8843 -1.8843 -0.9421 -0.9421 1.0089 1.0089 2.1996 2.1996 3.8963 3.8963 4.3326 4.3326 4.6856 4.6856 5.6145 5.6145 6.5908 6.5908 8.8657 8.8657 9.2108 9.2108 10.3869 10.3870 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 0.1445 ( 3742 PWs) bands (ev): -34.2157 -34.2157 -15.5105 -15.5105 -15.1498 -15.1498 -15.1162 -15.1162 -1.8829 -1.8829 -0.9033 -0.9033 0.9855 0.9855 1.8957 1.8957 4.1311 4.1311 4.2886 4.2886 5.2140 5.2140 5.7179 5.7179 6.7467 6.7467 8.3136 8.3136 8.4843 8.4843 9.7918 9.7918 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 0.7973 0.7973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2890 ( 3720 PWs) bands (ev): -34.2157 -34.2157 -15.5105 -15.5105 -15.1498 -15.1498 -15.1162 -15.1162 -1.8813 -1.8813 -0.8628 -0.8628 0.9857 0.9857 1.6211 1.6211 4.2489 4.2489 4.4074 4.4074 5.7488 5.7488 5.8235 5.8235 7.3226 7.3226 7.3234 7.3234 8.1584 8.1584 8.8773 8.8773 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 ( 3765 PWs) bands (ev): -34.2186 -34.2186 -15.4955 -15.4955 -15.1314 -15.1314 -15.1041 -15.1041 -3.2986 -3.2986 -1.2419 -1.2419 2.2252 2.2252 3.1178 3.1178 4.5061 4.5061 5.0019 5.0019 5.9828 5.9828 6.5639 6.5639 8.2473 8.2473 8.6461 8.6461 9.2779 9.2780 9.5243 9.5243 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 0.1445 ( 3765 PWs) bands (ev): -34.2186 -34.2186 -15.4955 -15.4955 -15.1315 -15.1315 -15.1040 -15.1040 -3.2312 -3.2312 -1.4503 -1.4503 2.6508 2.6508 3.2045 3.2045 4.4656 4.4656 4.8843 4.8843 5.8914 5.8914 6.1302 6.1302 8.2736 8.2736 8.6574 8.6574 8.9274 8.9274 9.5681 9.5681 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 0.2165-0.2890 ( 3746 PWs) bands (ev): -34.2186 -34.2186 -15.4955 -15.4955 -15.1315 -15.1315 -15.1040 -15.1040 -3.1522 -3.1522 -1.6514 -1.6514 3.1026 3.1026 3.3571 3.3571 4.5362 4.5362 4.8918 4.8918 5.1422 5.1422 5.9267 5.9267 8.3083 8.3083 8.8986 8.8986 9.3295 9.3295 9.3498 9.3498 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 ( 3738 PWs) bands (ev): -34.2169 -34.2169 -15.5037 -15.5037 -15.1388 -15.1388 -15.1152 -15.1152 -2.7036 -2.7036 -0.8912 -0.8912 1.8506 1.8506 2.7518 2.7518 3.5162 3.5162 4.0561 4.0561 5.3889 5.3889 5.8625 5.8625 7.9538 7.9538 9.1112 9.1112 9.4795 9.4796 9.7076 9.7076 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 0.1445 ( 3760 PWs) bands (ev): -34.2169 -34.2169 -15.5038 -15.5038 -15.1389 -15.1389 -15.1152 -15.1152 -2.6494 -2.6494 -1.0393 -1.0393 1.8398 1.8398 3.0176 3.0176 3.5706 3.5706 4.0658 4.0658 5.3314 5.3314 5.7923 5.7923 8.0733 8.0733 8.2560 8.2560 9.5171 9.5171 9.8869 9.8870 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 0.3608-0.2890 ( 3754 PWs) bands (ev): -34.2169 -34.2169 -15.5038 -15.5038 -15.1389 -15.1389 -15.1152 -15.1152 -2.5981 -2.5981 -1.1525 -1.1525 1.8068 1.8068 2.8975 2.8975 3.9968 3.9968 4.2490 4.2490 5.3425 5.3425 5.5580 5.5580 7.9234 7.9234 8.4835 8.4835 8.8762 8.8762 9.5581 9.5581 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 ( 3752 PWs) bands (ev): -34.2157 -34.2157 -15.5100 -15.5100 -15.1466 -15.1466 -15.1200 -15.1200 -1.9668 -1.9668 -0.8314 -0.8314 1.1545 1.1545 2.3367 2.3367 3.5209 3.5209 3.8163 3.8163 4.9327 4.9327 5.2109 5.2109 7.6861 7.6861 8.9046 8.9046 9.6620 9.6620 9.9328 9.9328 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 0.1445 ( 3746 PWs) bands (ev): -34.2157 -34.2157 -15.5100 -15.5100 -15.1466 -15.1466 -15.1200 -15.1200 -1.9371 -1.9371 -0.8680 -0.8680 1.1548 1.1548 2.1160 2.1160 3.5843 3.5843 4.0843 4.0843 5.1025 5.1025 5.2655 5.2655 7.7618 7.7618 8.4829 8.4829 9.2564 9.2564 9.4782 9.4782 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 0.5052-0.2890 ( 3744 PWs) bands (ev): -34.2157 -34.2157 -15.5100 -15.5100 -15.1466 -15.1466 -15.1201 -15.1201 -1.9292 -1.9292 -0.8386 -0.8386 1.0772 1.0772 1.9144 1.9144 3.6278 3.6278 4.4255 4.4255 5.0806 5.0806 5.7167 5.7167 7.7271 7.7271 8.1527 8.1527 8.3443 8.3443 9.5883 9.5883 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 ( 3760 PWs) bands (ev): -34.2157 -34.2157 -15.5095 -15.5095 -15.1420 -15.1420 -15.1252 -15.1252 -2.0346 -2.0346 -0.7416 -0.7416 1.4077 1.4077 2.4370 2.4370 2.9251 2.9251 3.7720 3.7720 4.7055 4.7055 5.2510 5.2510 8.8682 8.8682 9.2183 9.2183 9.2454 9.2454 9.9077 9.9078 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 0.1445 ( 3752 PWs) bands (ev): -34.2157 -34.2157 -15.5095 -15.5095 -15.1421 -15.1421 -15.1252 -15.1252 -2.0045 -2.0045 -0.7813 -0.7813 1.3199 1.3199 2.3361 2.3361 3.0214 3.0214 4.0845 4.0845 4.5613 4.5613 5.4814 5.4814 8.2706 8.2706 8.9347 8.9347 9.3709 9.3709 9.7770 9.7770 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 0.4330-0.2890 ( 3754 PWs) bands (ev): -34.2157 -34.2157 -15.5095 -15.5095 -15.1420 -15.1420 -15.1252 -15.1252 -1.9720 -1.9720 -0.8248 -0.8248 1.2550 1.2550 2.2346 2.2346 3.1136 3.1136 4.3533 4.3533 4.5640 4.5640 5.6427 5.6427 7.8395 7.8396 8.3786 8.3786 9.7770 9.7770 10.1646 10.1648 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 ( 3768 PWs) bands (ev): -34.2152 -34.2152 -15.5119 -15.5119 -15.1427 -15.1427 -15.1301 -15.1301 -1.4672 -1.4672 -0.9754 -0.9754 1.4375 1.4375 1.9773 1.9773 2.5521 2.5521 4.2388 4.2388 4.5218 4.5218 4.7137 4.7137 8.4808 8.4808 9.3016 9.3016 9.5651 9.5651 9.8682 9.8682 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 0.1445 ( 3748 PWs) bands (ev): -34.2152 -34.2152 -15.5119 -15.5119 -15.1426 -15.1426 -15.1301 -15.1301 -1.4595 -1.4595 -0.9612 -0.9612 1.3727 1.3727 1.8341 1.8341 2.6475 2.6475 4.2145 4.2145 4.5731 4.5731 5.0505 5.0505 8.5311 8.5311 8.8059 8.8059 9.0815 9.0815 10.1476 10.1476 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 0.5774-0.2890 ( 3730 PWs) bands (ev): -34.2152 -34.2152 -15.5118 -15.5118 -15.1426 -15.1426 -15.1300 -15.1300 -1.4516 -1.4516 -0.9467 -0.9467 1.3163 1.3163 1.7057 1.7057 2.7638 2.7638 3.9814 3.9814 4.8852 4.8852 5.4213 5.4213 8.0958 8.0958 8.1159 8.1159 9.6797 9.6798 10.3774 10.3775 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 0.1443-0.1445 ( 3757 PWs) bands (ev): -34.2198 -34.2198 -15.4901 -15.4901 -15.1280 -15.1280 -15.0937 -15.0937 -3.5361 -3.5361 -1.7101 -1.7101 2.4449 2.4449 4.3008 4.3008 5.2501 5.2501 5.5771 5.5771 6.0419 6.0419 6.6874 6.6874 8.1627 8.1627 8.8290 8.8290 9.0905 9.0905 9.1103 9.1103 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 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1445 ( 3766 PWs) bands (ev): -34.2181 -34.2181 -15.4979 -15.4979 -15.1340 -15.1340 -15.1070 -15.1070 -3.0869 -3.0869 -1.3167 -1.3167 2.4676 2.4676 2.8800 2.8800 4.2666 4.2666 4.7615 4.7615 6.1066 6.1066 6.2407 6.2407 7.7486 7.7487 7.9999 7.9999 9.1473 9.1473 9.4313 9.4313 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 0.4330-0.1445 ( 3734 PWs) bands (ev): -34.2164 -34.2164 -15.5066 -15.5066 -15.1444 -15.1444 -15.1145 -15.1145 -2.4115 -2.4115 -0.8583 -0.8583 1.2356 1.2356 2.4968 2.4968 3.8193 3.8193 4.4064 4.4064 5.8271 5.8271 5.8757 5.8757 7.0099 7.0099 7.9325 7.9325 8.5536 8.5536 9.8508 9.8511 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 0.3608-0.1445 ( 3760 PWs) bands (ev): -34.2169 -34.2169 -15.5038 -15.5038 -15.1389 -15.1389 -15.1152 -15.1152 -2.6585 -2.6585 -1.0036 -1.0036 1.7766 1.7766 2.8626 2.8626 3.7478 3.7478 4.0337 4.0337 5.4116 5.4116 6.0124 6.0124 7.8218 7.8218 8.4181 8.4181 9.3421 9.3421 9.7078 9.7080 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 0.5052-0.1445 ( 3746 PWs) bands (ev): -34.2157 -34.2157 -15.5100 -15.5100 -15.1466 -15.1466 -15.1200 -15.1200 -1.9592 -1.9592 -0.7999 -0.7999 1.0608 1.0608 2.1059 2.1059 3.5889 3.5889 4.1068 4.1068 5.0829 5.0829 5.4790 5.4790 7.6771 7.6771 8.3737 8.3737 9.0022 9.0022 9.5314 9.5314 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 6.7653 ev ! total energy = -108.10377524 Ry Harris-Foulkes estimate = -108.10377525 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -30.15350147 Ry hartree contribution = 23.09126167 Ry xc contribution = -29.62670371 Ry ewald contribution = -71.41473193 Ry smearing contrib. (-TS) = -0.00009980 Ry convergence has been achieved in 8 iterations Writing output data file CaxAlSix2.save init_run : 1.22s CPU 1.32s WALL ( 1 calls) electrons : 26.14s CPU 26.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 0.83s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 21.26s CPU 21.69s WALL ( 9 calls) sum_band : 4.04s CPU 4.08s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.84s CPU 0.87s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 665 calls) cegterg : 19.59s CPU 19.92s WALL ( 315 calls) Called by sum_band: sum_band:bec : 1.59s CPU 1.59s WALL ( 315 calls) addusdens : 0.57s CPU 0.56s WALL ( 9 calls) Called by *egterg: h_psi : 11.03s CPU 11.39s WALL ( 1949 calls) s_psi : 1.10s CPU 1.05s WALL ( 1949 calls) g_psi : 0.03s CPU 0.03s WALL ( 1599 calls) cdiaghg : 6.42s CPU 6.52s WALL ( 1879 calls) cegterg:over : 0.44s CPU 0.50s WALL ( 1599 calls) cegterg:upda : 0.63s CPU 0.50s WALL ( 1599 calls) cegterg:last : 0.16s CPU 0.13s WALL ( 316 calls) cdiaghg:chol : 0.35s CPU 0.38s WALL ( 1879 calls) cdiaghg:inve : 0.16s CPU 0.14s WALL ( 1879 calls) cdiaghg:para : 0.36s CPU 0.40s WALL ( 3758 calls) Called by h_psi: h_psi:vloc : 8.79s CPU 9.08s WALL ( 1949 calls) h_psi:vnl : 2.22s CPU 2.28s WALL ( 1949 calls) add_vuspsi : 1.20s CPU 1.16s WALL ( 1949 calls) General routines calbec : 1.31s CPU 1.42s WALL ( 2264 calls) fft : 0.06s CPU 0.07s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 9.62s CPU 9.91s WALL ( 142688 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 3.72s CPU 3.98s WALL ( 143033 calls) PWSCF : 30.80s CPU 32.95s WALL This run was terminated on: 18:27:36 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=