Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:43:44 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 38 28 8 2832 1762 268 Max 39 29 9 2849 1783 276 Sum 1393 1027 295 102229 63819 9741 bravais-lattice index = 14 lattice parameter (alat) = 8.5983 a.u. unit-cell volume = 1333.3112 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 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)= 8.598253 celldm(2)= 1.000000 celldm(3)= 2.421978 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.421978 ) 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 0.412886 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 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 Br 7.00 79.90400 Br( 1.00) Ca 10.00 40.07800 Ca( 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= 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 0.1376286), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1376286), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1376286), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1376286), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1376286), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1376286), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1376286), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1376286), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1376286), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1376286), 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: 102229 G-vectors FFT dimensions: ( 45, 45, 120) Smooth grid: 63819 G-vectors FFT dimensions: ( 40, 40, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 454, 58) NL pseudopotentials 0.57 Mb ( 227, 164) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2834) G-vector shells 0.01 Mb ( 1265) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.61 Mb ( 454, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.98484, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 56.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.8 total cpu time spent up to now is 9.3 secs total energy = -295.89808332 Ry Harris-Foulkes estimate = -296.88217294 Ry estimated scf accuracy < 1.22659956 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 10.4 total cpu time spent up to now is 15.1 secs total energy = -293.16634224 Ry Harris-Foulkes estimate = -301.43655154 Ry estimated scf accuracy < 54.94679462 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 9.5 total cpu time spent up to now is 21.1 secs total energy = -296.69350308 Ry Harris-Foulkes estimate = -296.90225595 Ry estimated scf accuracy < 0.54340486 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 4.9 total cpu time spent up to now is 24.3 secs total energy = -296.72528796 Ry Harris-Foulkes estimate = -296.75943365 Ry estimated scf accuracy < 0.19927104 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 10.1 total cpu time spent up to now is 29.0 secs total energy = -296.71911124 Ry Harris-Foulkes estimate = -296.74232281 Ry estimated scf accuracy < 0.14160466 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 3.2 total cpu time spent up to now is 31.9 secs total energy = -296.73258459 Ry Harris-Foulkes estimate = -296.73681294 Ry estimated scf accuracy < 0.04938783 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.03E-04, avg # of iterations = 5.1 total cpu time spent up to now is 35.1 secs total energy = -296.73096703 Ry Harris-Foulkes estimate = -296.73476800 Ry estimated scf accuracy < 0.02623110 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.46E-05, avg # of iterations = 8.9 total cpu time spent up to now is 38.9 secs total energy = -296.73105842 Ry Harris-Foulkes estimate = -296.73254993 Ry estimated scf accuracy < 0.00517269 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 10.3 total cpu time spent up to now is 44.7 secs total energy = -296.73264599 Ry Harris-Foulkes estimate = -296.73274511 Ry estimated scf accuracy < 0.00227998 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-06, avg # of iterations = 1.2 total cpu time spent up to now is 47.2 secs total energy = -296.73258295 Ry Harris-Foulkes estimate = -296.73274269 Ry estimated scf accuracy < 0.00036546 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-07, avg # of iterations = 4.2 total cpu time spent up to now is 50.3 secs total energy = -296.73262614 Ry Harris-Foulkes estimate = -296.73266382 Ry estimated scf accuracy < 0.00031299 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-07, avg # of iterations = 2.2 total cpu time spent up to now is 53.0 secs total energy = -296.73265322 Ry Harris-Foulkes estimate = -296.73265736 Ry estimated scf accuracy < 0.00006506 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 3.6 total cpu time spent up to now is 55.9 secs total energy = -296.73265701 Ry Harris-Foulkes estimate = -296.73265878 Ry estimated scf accuracy < 0.00000383 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-09, avg # of iterations = 5.5 total cpu time spent up to now is 60.6 secs total energy = -296.73266053 Ry Harris-Foulkes estimate = -296.73266060 Ry estimated scf accuracy < 0.00000827 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-09, avg # of iterations = 1.0 total cpu time spent up to now is 63.1 secs total energy = -296.73265920 Ry Harris-Foulkes estimate = -296.73266054 Ry estimated scf accuracy < 0.00000949 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-09, avg # of iterations = 2.1 total cpu time spent up to now is 65.7 secs total energy = -296.73265968 Ry Harris-Foulkes estimate = -296.73265971 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 5.2 total cpu time spent up to now is 70.5 secs total energy = -296.73265982 Ry Harris-Foulkes estimate = -296.73265993 Ry estimated scf accuracy < 0.00000035 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 4.1 total cpu time spent up to now is 73.9 secs total energy = -296.73265981 Ry Harris-Foulkes estimate = -296.73265984 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-11, avg # of iterations = 4.4 total cpu time spent up to now is 77.9 secs total energy = -296.73265982 Ry Harris-Foulkes estimate = -296.73265986 Ry estimated scf accuracy < 0.00000008 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-11, avg # of iterations = 3.6 total cpu time spent up to now is 81.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8003 PWs) bands (ev): -37.5518 -37.5518 -35.5492 -35.5492 -35.5461 -35.5461 -18.7923 -18.7923 -18.4138 -18.4138 -18.4131 -18.4131 -16.8049 -16.8049 -16.7864 -16.7864 -16.4467 -16.4467 -16.4226 -16.4226 -16.3933 -16.3933 -16.3862 -16.3862 -11.4432 -11.4432 -11.3285 -11.3285 -0.8606 -0.8606 -0.0779 -0.0779 0.3930 0.3930 0.4672 0.4672 0.7133 0.7133 0.8465 0.8465 1.0146 1.0146 4.6649 4.6649 5.2201 5.2201 6.3334 6.3334 6.3512 6.3512 6.5950 6.5950 6.8836 6.8836 6.8899 6.8899 6.9115 6.9115 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 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 0.1376 ( 7967 PWs) bands (ev): -37.5518 -37.5518 -35.5492 -35.5492 -35.5461 -35.5461 -18.7923 -18.7923 -18.4137 -18.4137 -18.4130 -18.4130 -16.8048 -16.8048 -16.7864 -16.7864 -16.4466 -16.4466 -16.4226 -16.4226 -16.3933 -16.3933 -16.3862 -16.3862 -11.4429 -11.4429 -11.3289 -11.3289 -0.7732 -0.7732 -0.3173 -0.3173 0.4490 0.4490 0.5161 0.5161 0.7121 0.7121 0.9496 0.9496 1.0162 1.0162 4.2328 4.2328 5.8010 5.8010 6.2966 6.2966 6.3105 6.3105 6.4805 6.4805 6.9147 6.9147 6.9218 6.9218 6.9556 6.9556 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 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 ( 7983 PWs) bands (ev): -37.5515 -37.5515 -35.5487 -35.5487 -35.5460 -35.5460 -18.7944 -18.7944 -18.4182 -18.4182 -18.4131 -18.4131 -16.8052 -16.8052 -16.7893 -16.7893 -16.4463 -16.4463 -16.4254 -16.4254 -16.3962 -16.3962 -16.3904 -16.3904 -11.4118 -11.4118 -11.3220 -11.3220 -0.6876 -0.6876 -0.1227 -0.1227 0.1493 0.1493 0.4887 0.4887 0.5774 0.5774 0.7714 0.7714 0.8868 0.8868 4.7855 4.7855 5.4080 5.4080 6.0325 6.0325 6.2622 6.2622 6.5160 6.5160 6.9885 6.9885 7.1131 7.1131 7.1859 7.1859 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 0.9998 0.9998 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1376 ( 7969 PWs) bands (ev): -37.5515 -37.5515 -35.5487 -35.5487 -35.5460 -35.5460 -18.7944 -18.7944 -18.4181 -18.4181 -18.4131 -18.4131 -16.8052 -16.8052 -16.7893 -16.7893 -16.4463 -16.4463 -16.4254 -16.4254 -16.3962 -16.3962 -16.3904 -16.3904 -11.4115 -11.4115 -11.3223 -11.3223 -0.6278 -0.6278 -0.2750 -0.2750 0.2464 0.2464 0.4303 0.4303 0.6039 0.6039 0.7778 0.7778 0.9243 0.9243 4.6020 4.6020 5.6341 5.6341 6.1656 6.1656 6.2526 6.2526 6.5146 6.5146 6.9022 6.9022 7.0228 7.0228 7.1029 7.1029 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 0.2043 0.2043 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 7955 PWs) bands (ev): -37.5510 -37.5510 -35.5477 -35.5477 -35.5460 -35.5460 -18.7988 -18.7988 -18.4280 -18.4280 -18.4118 -18.4118 -16.8054 -16.8054 -16.7957 -16.7957 -16.4447 -16.4447 -16.4323 -16.4323 -16.4022 -16.4022 -16.3976 -16.3976 -11.3480 -11.3480 -11.3090 -11.3090 -0.3912 -0.3912 -0.2873 -0.2873 -0.1242 -0.1242 0.3718 0.3718 0.4782 0.4782 0.6104 0.6104 0.7546 0.7546 4.6633 4.6633 5.1403 5.1403 6.1037 6.1037 6.1401 6.1401 6.7214 6.7214 7.3575 7.3575 7.5460 7.5703 7.5708 7.6886 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 0.9605 0.9605 0.6269 0.6269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1376 ( 7949 PWs) bands (ev): -37.5510 -37.5510 -35.5477 -35.5477 -35.5460 -35.5460 -18.7988 -18.7988 -18.4280 -18.4280 -18.4118 -18.4118 -16.8054 -16.8054 -16.7957 -16.7957 -16.4447 -16.4447 -16.4323 -16.4323 -16.4022 -16.4022 -16.3976 -16.3976 -11.3479 -11.3479 -11.3091 -11.3091 -0.4355 -0.4355 -0.3029 -0.3029 0.0223 0.0223 0.2795 0.2795 0.4924 0.4924 0.5839 0.5839 0.7639 0.7639 4.7030 4.7030 5.1966 5.1966 6.1095 6.1095 6.1416 6.1416 6.6082 6.6082 7.3274 7.3274 7.3861 7.3861 7.5418 7.5419 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9410 0.9410 0.6001 0.6001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7970 PWs) bands (ev): -37.5507 -37.5507 -35.5471 -35.5471 -35.5461 -35.5461 -18.8011 -18.8011 -18.4328 -18.4328 -18.4112 -18.4112 -16.8047 -16.8047 -16.7999 -16.7999 -16.4424 -16.4424 -16.4377 -16.4377 -16.4054 -16.4054 -16.4005 -16.4005 -11.3151 -11.3151 -11.3032 -11.3032 -0.5714 -0.5714 -0.2982 -0.2982 0.0904 0.0904 0.3378 0.3378 0.3841 0.3841 0.5966 0.5966 0.6338 0.6338 4.2749 4.2749 5.3980 5.3980 5.8903 5.8903 6.0854 6.0854 7.1345 7.1345 7.3026 7.3026 7.5343 7.5343 7.6836 7.6836 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 0.9894 0.9894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1376 ( 7952 PWs) bands (ev): -37.5507 -37.5507 -35.5470 -35.5470 -35.5461 -35.5461 -18.8011 -18.8011 -18.4328 -18.4328 -18.4111 -18.4111 -16.8047 -16.8047 -16.7999 -16.7999 -16.4424 -16.4424 -16.4376 -16.4376 -16.4054 -16.4054 -16.4005 -16.4005 -11.3151 -11.3151 -11.3032 -11.3032 -0.5554 -0.5554 -0.3377 -0.3377 0.1132 0.1132 0.3537 0.3537 0.3745 0.3745 0.6033 0.6033 0.6267 0.6267 4.2369 4.2369 5.3437 5.3437 6.0847 6.0847 6.1292 6.1292 6.9698 6.9698 7.2806 7.2806 7.5028 7.5028 7.6917 7.6917 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 0.9900 0.9900 0.7887 0.7887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 7958 PWs) bands (ev): -37.5511 -37.5511 -35.5480 -35.5480 -35.5460 -35.5460 -18.7976 -18.7976 -18.4251 -18.4251 -18.4126 -18.4126 -16.8055 -16.8055 -16.7939 -16.7939 -16.4452 -16.4452 -16.4301 -16.4301 -16.4007 -16.4007 -16.3963 -16.3963 -11.3642 -11.3642 -11.3122 -11.3122 -0.3989 -0.3989 -0.2606 -0.2606 -0.0579 -0.0579 0.3878 0.3878 0.4610 0.4610 0.6194 0.6194 0.7728 0.7728 4.9743 4.9743 5.0298 5.0298 5.9413 5.9413 6.5686 6.5686 6.5906 6.5906 6.7937 6.7937 7.5092 7.5092 7.5674 7.5674 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 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 0.1376 ( 7969 PWs) bands (ev): -37.5511 -37.5511 -35.5480 -35.5480 -35.5460 -35.5460 -18.7976 -18.7976 -18.4251 -18.4251 -18.4126 -18.4126 -16.8055 -16.8055 -16.7939 -16.7939 -16.4452 -16.4452 -16.4301 -16.4301 -16.4007 -16.4007 -16.3963 -16.3963 -11.3640 -11.3640 -11.3124 -11.3124 -0.4178 -0.4178 -0.2720 -0.2720 0.0249 0.0249 0.3245 0.3245 0.4735 0.4735 0.5918 0.5918 0.7939 0.7939 5.0168 5.0168 5.0519 5.0519 5.9344 5.9344 6.5328 6.5328 6.6045 6.6045 6.8153 6.8153 7.2735 7.2735 7.5759 7.5759 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 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 ( 7958 PWs) bands (ev): -37.5507 -37.5507 -35.5471 -35.5471 -35.5461 -35.5461 -18.8009 -18.8009 -18.4317 -18.4317 -18.4124 -18.4124 -16.8049 -16.8049 -16.7996 -16.7996 -16.4427 -16.4427 -16.4361 -16.4361 -16.4056 -16.4056 -16.4017 -16.4017 -11.3157 -11.3157 -11.3027 -11.3027 -0.4456 -0.4456 -0.2464 -0.2464 0.0383 0.0383 0.2564 0.2564 0.3604 0.3604 0.4981 0.4981 0.6230 0.6230 4.4921 4.4921 5.3952 5.3952 5.5740 5.5740 6.3390 6.3390 7.0501 7.0501 7.3241 7.3241 7.5929 7.5929 7.7924 7.7924 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 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 0.1376 ( 7951 PWs) bands (ev): -37.5507 -37.5507 -35.5471 -35.5471 -35.5461 -35.5461 -18.8009 -18.8009 -18.4317 -18.4317 -18.4124 -18.4124 -16.8049 -16.8049 -16.7996 -16.7996 -16.4427 -16.4427 -16.4361 -16.4361 -16.4056 -16.4056 -16.4017 -16.4017 -11.3157 -11.3157 -11.3027 -11.3027 -0.4399 -0.4399 -0.2814 -0.2814 0.0953 0.0953 0.2486 0.2486 0.3653 0.3653 0.4739 0.4739 0.6218 0.6218 4.4879 4.4879 5.4029 5.4029 5.5819 5.5819 6.3814 6.3814 6.9689 6.9689 7.4086 7.4086 7.5225 7.5225 7.7964 7.7964 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 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 ( 7944 PWs) bands (ev): -37.5505 -37.5505 -35.5464 -35.5464 -35.5464 -35.5464 -18.8019 -18.8019 -18.4329 -18.4329 -18.4134 -18.4134 -16.8032 -16.8032 -16.8028 -16.8028 -16.4412 -16.4412 -16.4377 -16.4377 -16.4075 -16.4075 -16.4045 -16.4045 -11.2997 -11.2997 -11.2994 -11.2994 -0.2958 -0.2958 -0.2607 -0.2607 0.0132 0.0132 0.1676 0.1676 0.2582 0.2582 0.4805 0.4805 0.5283 0.5283 4.8176 4.8176 4.8201 4.8201 5.5716 5.5716 6.9172 6.9172 6.9490 6.9490 7.0185 7.0185 7.8325 7.8326 7.8331 7.8331 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 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 0.1376 ( 7947 PWs) bands (ev): -37.5505 -37.5505 -35.5464 -35.5464 -35.5464 -35.5464 -18.8019 -18.8019 -18.4329 -18.4329 -18.4134 -18.4134 -16.8032 -16.8032 -16.8028 -16.8028 -16.4412 -16.4412 -16.4377 -16.4377 -16.4075 -16.4075 -16.4045 -16.4045 -11.2997 -11.2997 -11.2994 -11.2994 -0.2847 -0.2847 -0.2629 -0.2629 0.0130 0.0130 0.1030 0.1030 0.3053 0.3053 0.4841 0.4841 0.5384 0.5384 4.8064 4.8064 4.8104 4.8104 5.5271 5.5271 6.9396 6.9396 6.9764 6.9764 7.2205 7.2205 7.8000 7.8000 7.8002 7.8002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1376 ( 7969 PWs) bands (ev): -37.5515 -37.5515 -35.5487 -35.5487 -35.5460 -35.5460 -18.7944 -18.7944 -18.4181 -18.4181 -18.4131 -18.4131 -16.8052 -16.8052 -16.7893 -16.7893 -16.4463 -16.4463 -16.4254 -16.4254 -16.3962 -16.3962 -16.3904 -16.3904 -11.4115 -11.4115 -11.3223 -11.3223 -0.6326 -0.6326 -0.2660 -0.2660 0.2378 0.2378 0.4392 0.4392 0.6023 0.6023 0.7795 0.7795 0.9188 0.9188 4.6094 4.6094 5.6286 5.6286 6.1587 6.1587 6.2549 6.2549 6.5020 6.5020 6.8885 6.8885 7.0507 7.0507 7.1300 7.1300 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 0.2991 0.2991 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1376 ( 7949 PWs) bands (ev): -37.5510 -37.5510 -35.5477 -35.5477 -35.5460 -35.5460 -18.7988 -18.7988 -18.4280 -18.4280 -18.4118 -18.4118 -16.8054 -16.8054 -16.7957 -16.7957 -16.4447 -16.4447 -16.4323 -16.4323 -16.4022 -16.4022 -16.3976 -16.3976 -11.3480 -11.3480 -11.3091 -11.3091 -0.3914 -0.3914 -0.3311 -0.3311 -0.0494 -0.0494 0.3357 0.3357 0.4868 0.4868 0.5984 0.5984 0.7620 0.7620 4.6609 4.6609 5.1320 5.1320 6.1420 6.1420 6.2558 6.2558 6.7519 6.7519 7.1458 7.1458 7.3588 7.3588 7.5439 7.5439 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 0.5936 0.5936 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1376 ( 7951 PWs) bands (ev): -37.5507 -37.5507 -35.5471 -35.5471 -35.5461 -35.5461 -18.8009 -18.8009 -18.4317 -18.4317 -18.4124 -18.4124 -16.8049 -16.8049 -16.7996 -16.7996 -16.4427 -16.4427 -16.4361 -16.4361 -16.4056 -16.4056 -16.4017 -16.4017 -11.3157 -11.3157 -11.3027 -11.3027 -0.4240 -0.4240 -0.2925 -0.2925 0.0616 0.0616 0.2572 0.2572 0.3733 0.3733 0.4854 0.4854 0.6262 0.6262 4.4715 4.4715 5.3755 5.3755 5.5770 5.5770 6.4985 6.4985 6.9374 6.9374 7.4222 7.4222 7.6120 7.6120 7.7251 7.7251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.1471 ev ! total energy = -296.73265983 Ry Harris-Foulkes estimate = -296.73265983 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -116.60212165 Ry hartree contribution = 67.95167844 Ry xc contribution = -59.70634430 Ry ewald contribution = -188.37541327 Ry smearing contrib. (-TS) = -0.00045904 Ry convergence has been achieved in 20 iterations Writing output data file Ca3SiBr2.save init_run : 1.47s CPU 1.89s WALL ( 1 calls) electrons : 73.04s CPU 76.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.98s CPU 1.11s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 61.19s CPU 64.42s WALL ( 20 calls) sum_band : 9.49s CPU 9.59s WALL ( 20 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 21 calls) v_h : 0.01s CPU 0.01s WALL ( 21 calls) v_xc : 0.10s CPU 0.11s WALL ( 21 calls) newd : 2.14s CPU 2.18s WALL ( 21 calls) mix_rho : 0.11s CPU 0.12s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.26s WALL ( 697 calls) cegterg : 57.81s CPU 58.61s WALL ( 340 calls) Called by sum_band: sum_band:bec : 1.53s CPU 1.54s WALL ( 340 calls) addusdens : 1.71s CPU 1.71s WALL ( 20 calls) Called by *egterg: h_psi : 32.30s CPU 32.79s WALL ( 2231 calls) s_psi : 2.14s CPU 2.19s WALL ( 2231 calls) g_psi : 0.09s CPU 0.10s WALL ( 1874 calls) cdiaghg : 16.14s CPU 16.53s WALL ( 2214 calls) cegterg:over : 2.52s CPU 2.44s WALL ( 1874 calls) cegterg:upda : 2.72s CPU 2.68s WALL ( 1874 calls) cegterg:last : 0.75s CPU 0.75s WALL ( 373 calls) cdiaghg:chol : 0.89s CPU 0.97s WALL ( 2214 calls) cdiaghg:inve : 0.60s CPU 0.64s WALL ( 2214 calls) cdiaghg:para : 1.13s CPU 1.07s WALL ( 4428 calls) Called by h_psi: h_psi:vloc : 27.28s CPU 27.69s WALL ( 2231 calls) h_psi:vnl : 4.92s CPU 4.95s WALL ( 2231 calls) add_vuspsi : 2.54s CPU 2.53s WALL ( 2231 calls) General routines calbec : 3.13s CPU 3.19s WALL ( 2571 calls) fft : 0.26s CPU 0.26s WALL ( 635 calls) ffts : 0.03s CPU 0.04s WALL ( 164 calls) fftw : 29.82s CPU 30.29s WALL ( 261788 calls) interpolate : 0.08s CPU 0.11s WALL ( 164 calls) Parallel routines fft_scatter : 10.52s CPU 10.50s WALL ( 262587 calls) PWSCF : 1m17.79s CPU 1m24.05s WALL This run was terminated on: 15:45: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=