Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:12:56 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 61 35 10 2203 965 148 Max 62 36 11 2207 983 153 Sum 2197 1273 367 79339 35081 5393 bravais-lattice index = 14 lattice parameter (alat) = 9.9031 a.u. unit-cell volume = 806.0425 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.903109 celldm(2)= 1.000000 celldm(3)= 0.958325 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 0.958325 ) 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 1.043488 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ca 10.00 40.07800 Ca( 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [0,1,0] 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2086976), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4173951), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.2086976), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.4173951), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.2086976), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.4173951), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.2086976), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.4173951), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.2086976), wk = 0.0333333 k( 15) = ( 0.1666667 0.2886751 0.4173951), wk = 0.0333333 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.2086976), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.4173951), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.2086976), wk = 0.0111111 k( 21) = ( 0.3333333 0.5773503 0.4173951), wk = 0.0111111 k( 22) = ( -0.1666667 -0.2886751 0.2086976), wk = 0.0333333 k( 23) = ( -0.1666667 -0.2886751 0.4173951), wk = 0.0333333 k( 24) = ( -0.1666667 -0.4811252 0.2086976), wk = 0.0666667 k( 25) = ( -0.1666667 -0.4811252 0.4173951), wk = 0.0666667 k( 26) = ( -0.3333333 -0.5773503 0.2086976), wk = 0.0111111 k( 27) = ( -0.3333333 -0.5773503 0.4173951), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0333333 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 22) = ( -0.1666667 -0.1666667 0.2000000), wk = 0.0333333 k( 23) = ( -0.1666667 -0.1666667 0.4000000), wk = 0.0333333 k( 24) = ( -0.1666667 -0.3333333 0.2000000), wk = 0.0666667 k( 25) = ( -0.1666667 -0.3333333 0.4000000), wk = 0.0666667 k( 26) = ( -0.3333333 -0.3333333 0.2000000), wk = 0.0111111 k( 27) = ( -0.3333333 -0.3333333 0.4000000), wk = 0.0111111 Dense grid: 79339 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 35081 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 248, 68) NL pseudopotentials 0.35 Mb ( 124, 186) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2205) G-vector shells 0.01 Mb ( 969) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 248, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.39 Mb ( 186, 2, 68) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 55.99397, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 53.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 10.4 secs total energy = -308.01977897 Ry Harris-Foulkes estimate = -310.19677606 Ry estimated scf accuracy < 2.91409471 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-03, avg # of iterations = 4.9 total cpu time spent up to now is 17.0 secs total energy = -309.01082499 Ry Harris-Foulkes estimate = -310.63215926 Ry estimated scf accuracy < 3.41897119 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-03, avg # of iterations = 1.3 negative rho (up, down): 2.348E-03 0.000E+00 total cpu time spent up to now is 20.5 secs total energy = -308.98342313 Ry Harris-Foulkes estimate = -309.29352192 Ry estimated scf accuracy < 0.50962495 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-04, avg # of iterations = 6.4 negative rho (up, down): 6.276E-03 0.000E+00 total cpu time spent up to now is 28.8 secs total energy = -309.64797381 Ry Harris-Foulkes estimate = -309.94181593 Ry estimated scf accuracy < 0.93830068 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-04, avg # of iterations = 1.0 negative rho (up, down): 1.660E-02 0.000E+00 total cpu time spent up to now is 32.2 secs total energy = -309.62095341 Ry Harris-Foulkes estimate = -309.67649868 Ry estimated scf accuracy < 0.36634067 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-04, avg # of iterations = 3.0 negative rho (up, down): 1.663E-03 0.000E+00 total cpu time spent up to now is 36.7 secs total energy = -309.65141606 Ry Harris-Foulkes estimate = -309.68004548 Ry estimated scf accuracy < 0.07265271 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 5.5 negative rho (up, down): 9.856E-07 0.000E+00 total cpu time spent up to now is 42.6 secs total energy = -309.65458768 Ry Harris-Foulkes estimate = -309.66767071 Ry estimated scf accuracy < 0.02136691 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-05, avg # of iterations = 6.1 total cpu time spent up to now is 49.8 secs total energy = -309.66204693 Ry Harris-Foulkes estimate = -309.66282606 Ry estimated scf accuracy < 0.00127876 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-06, avg # of iterations = 5.5 total cpu time spent up to now is 57.0 secs total energy = -309.66263328 Ry Harris-Foulkes estimate = -309.66265495 Ry estimated scf accuracy < 0.00010330 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 3.5 total cpu time spent up to now is 63.0 secs total energy = -309.66271448 Ry Harris-Foulkes estimate = -309.66276294 Ry estimated scf accuracy < 0.00029564 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 1.8 total cpu time spent up to now is 66.6 secs total energy = -309.66265641 Ry Harris-Foulkes estimate = -309.66272075 Ry estimated scf accuracy < 0.00016262 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 3.2 total cpu time spent up to now is 71.9 secs total energy = -309.66269520 Ry Harris-Foulkes estimate = -309.66269522 Ry estimated scf accuracy < 0.00000074 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 4.4 total cpu time spent up to now is 78.7 secs total energy = -309.66269576 Ry Harris-Foulkes estimate = -309.66269590 Ry estimated scf accuracy < 0.00000131 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 82.5 secs total energy = -309.66269533 Ry Harris-Foulkes estimate = -309.66269581 Ry estimated scf accuracy < 0.00000117 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 87.2 secs total energy = -309.66269533 Ry Harris-Foulkes estimate = -309.66269543 Ry estimated scf accuracy < 0.00000020 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-10, avg # of iterations = 4.7 total cpu time spent up to now is 93.5 secs total energy = -309.66269548 Ry Harris-Foulkes estimate = -309.66269550 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 1.6 total cpu time spent up to now is 97.1 secs total energy = -309.66269548 Ry Harris-Foulkes estimate = -309.66269548 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 3.0 total cpu time spent up to now is 101.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4389 PWs) bands (ev): -32.2869 -32.2869 -14.0386 -14.0386 -13.6466 -13.6466 -13.3061 -13.3061 -13.2694 -13.2694 -11.7553 -11.7553 -11.6987 -11.6987 -11.2988 -11.2988 -10.4699 -10.4699 -10.4461 -10.4461 -3.8859 -3.8859 -0.4087 -0.4087 0.4657 0.4657 0.8454 0.8454 0.9351 0.9351 1.4263 1.4263 1.5726 1.5726 3.4268 3.4268 3.9043 3.9043 3.9118 3.9118 4.1667 4.1667 4.4718 4.4718 4.5117 4.5117 4.8414 4.8414 4.8537 4.8537 4.9063 4.9063 4.9124 4.9124 5.0171 5.0171 8.6750 8.6750 11.9696 11.9696 12.7855 12.7855 12.9894 12.9894 13.0005 13.0005 13.0104 13.0104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2087 ( 4389 PWs) bands (ev): -32.2868 -32.2868 -14.1181 -14.1181 -13.5956 -13.5956 -13.2772 -13.2772 -13.2167 -13.2167 -11.7065 -11.7065 -11.6452 -11.6452 -11.3942 -11.3942 -10.5217 -10.5217 -10.5007 -10.5007 -3.8627 -3.8627 -0.2387 -0.2387 0.4076 0.4076 0.8664 0.8664 0.9688 0.9688 1.3590 1.3590 1.5016 1.5016 3.5201 3.5201 4.0013 4.0013 4.0077 4.0077 4.0561 4.0561 4.3991 4.3991 4.4373 4.4373 4.6759 4.6759 4.8114 4.8114 4.8117 4.8117 5.0167 5.0167 5.0214 5.0214 9.0494 9.0494 12.1123 12.1123 12.5290 12.5290 12.9532 12.9532 12.9607 12.9607 13.1443 13.1443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4174 ( 4376 PWs) bands (ev): -32.2867 -32.2867 -14.2065 -14.2065 -13.5671 -13.5671 -13.2892 -13.2892 -13.0370 -13.0370 -11.6182 -11.6182 -11.5686 -11.5686 -11.5475 -11.5475 -10.6151 -10.6151 -10.6006 -10.6006 -3.8242 -3.8242 0.0730 0.0730 0.3075 0.3075 0.9128 0.9128 1.0283 1.0283 1.2529 1.2529 1.3916 1.3916 3.6752 3.6752 3.8615 3.8615 4.1720 4.1720 4.1806 4.1806 4.1838 4.1838 4.2941 4.2941 4.3186 4.3186 4.7434 4.7434 4.7468 4.7468 5.1650 5.1650 5.1729 5.1729 9.6293 9.6293 12.2281 12.2281 12.3428 12.3428 12.8514 12.8514 12.8849 12.8849 13.1891 13.1891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4367 PWs) bands (ev): -32.2868 -32.2868 -13.9843 -13.9843 -13.6242 -13.6242 -13.3003 -13.3003 -13.2496 -13.2496 -11.9107 -11.9107 -11.7531 -11.7531 -11.2351 -11.2351 -10.5009 -10.5009 -10.4695 -10.4695 -3.6265 -3.6265 -0.5080 -0.5080 0.3688 0.3688 0.8839 0.8839 1.0193 1.0193 1.4396 1.4396 1.8693 1.8693 3.3800 3.3800 3.5810 3.5810 3.8711 3.8711 4.1612 4.1612 4.4000 4.4000 4.4869 4.4869 4.5993 4.5993 4.6459 4.6459 4.9649 4.9649 5.0144 5.0144 5.1900 5.1900 9.1811 9.1811 11.8259 11.8259 12.9192 12.9192 12.9422 12.9422 13.0019 13.0019 13.0748 13.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2087 ( 4377 PWs) bands (ev): -32.2868 -32.2868 -14.0411 -14.0411 -13.5933 -13.5933 -13.2955 -13.2955 -13.1817 -13.1817 -11.8920 -11.8920 -11.6995 -11.6995 -11.3227 -11.3227 -10.5678 -10.5678 -10.4730 -10.4730 -3.6044 -3.6044 -0.3950 -0.3950 0.3021 0.3021 0.8821 0.8821 1.0476 1.0476 1.4298 1.4298 1.8238 1.8238 3.3999 3.3999 3.6902 3.6902 3.8792 3.8792 4.0964 4.0964 4.3555 4.3555 4.5046 4.5046 4.5197 4.5197 4.7203 4.7203 4.8474 4.8474 4.9991 4.9991 5.1987 5.1987 9.4520 9.4520 11.9494 11.9494 12.7268 12.7268 12.8614 12.8614 13.0515 13.0515 13.1394 13.1394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4174 ( 4394 PWs) bands (ev): -32.2867 -32.2867 -14.1091 -14.1091 -13.5698 -13.5698 -13.2970 -13.2970 -13.0491 -13.0491 -11.8181 -11.8181 -11.6528 -11.6528 -11.4742 -11.4742 -10.6232 -10.6232 -10.5358 -10.5358 -3.5675 -3.5675 -0.2006 -0.2006 0.1992 0.1992 0.8698 0.8698 1.0901 1.0901 1.4409 1.4409 1.7422 1.7422 3.4476 3.4476 3.7525 3.7525 3.8908 3.8908 4.1390 4.1390 4.2860 4.2860 4.3476 4.3476 4.5702 4.5702 4.6284 4.6284 4.6750 4.6750 5.1177 5.1177 5.2305 5.2305 9.8904 9.8904 12.1756 12.1756 12.5213 12.5213 12.7967 12.7967 12.9303 12.9303 13.1744 13.1744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4387 PWs) bands (ev): -32.2867 -32.2867 -13.8849 -13.8849 -13.5614 -13.5614 -13.3026 -13.3026 -13.1270 -13.1270 -12.3356 -12.3356 -11.7638 -11.7638 -11.1714 -11.1714 -10.5631 -10.5631 -10.5067 -10.5067 -3.0060 -3.0060 -0.8363 -0.8363 0.3681 0.3681 0.9677 0.9677 1.2389 1.2389 1.4083 1.4083 2.1463 2.1463 3.0780 3.0780 3.2574 3.2574 3.8312 3.8312 4.1201 4.1201 4.2146 4.2146 4.4112 4.4112 4.4126 4.4126 4.6871 4.6871 4.9940 4.9940 5.0787 5.0787 5.2803 5.2803 10.1555 10.1555 11.4617 11.4617 12.8202 12.8202 12.8785 12.8786 12.9272 12.9272 13.4904 13.4904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2087 ( 4386 PWs) bands (ev): -32.2867 -32.2867 -13.8708 -13.8708 -13.5675 -13.5675 -13.3210 -13.3210 -13.0928 -13.0928 -12.3169 -12.3169 -11.7702 -11.7702 -11.2057 -11.2057 -10.6121 -10.6121 -10.4837 -10.4837 -2.9869 -2.9869 -0.8144 -0.8144 0.2970 0.2970 0.9071 0.9071 1.2893 1.2893 1.4840 1.4840 2.1410 2.1410 3.0500 3.0500 3.3106 3.3106 3.8666 3.8666 3.9913 3.9913 4.2703 4.2703 4.4657 4.4657 4.5510 4.5510 4.6342 4.6342 4.9017 4.9017 5.0480 5.0480 5.2887 5.2887 10.2471 10.2471 11.5626 11.5626 12.7312 12.7312 12.9557 12.9557 13.0376 13.0376 13.3267 13.3267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4174 ( 4389 PWs) bands (ev): -32.2866 -32.2866 -13.8581 -13.8581 -13.5583 -13.5583 -13.3127 -13.3127 -13.1044 -13.1044 -12.2413 -12.2413 -11.8075 -11.8075 -11.2577 -11.2577 -10.6793 -10.6793 -10.4610 -10.4610 -2.9554 -2.9554 -0.7766 -0.7766 0.1892 0.1892 0.8185 0.8185 1.3493 1.3493 1.6373 1.6373 2.1069 2.1069 2.9829 2.9829 3.3869 3.3869 3.8978 3.8978 4.0887 4.0887 4.3381 4.3381 4.3570 4.3570 4.5562 4.5562 4.6366 4.6366 4.8688 4.8688 5.0393 5.0393 5.2446 5.2446 10.3965 10.3965 11.7615 11.7615 12.7461 12.7461 12.8898 12.8898 13.0963 13.0963 13.2523 13.2523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4384 PWs) bands (ev): -32.2867 -32.2867 -13.8451 -13.8451 -13.5237 -13.5237 -13.3029 -13.3029 -12.8484 -12.8484 -12.7594 -12.7594 -11.7470 -11.7470 -11.1718 -11.1718 -10.5828 -10.5828 -10.5261 -10.5261 -2.5717 -2.5717 -1.1362 -1.1362 0.4638 0.4638 0.9782 0.9782 1.3517 1.3517 1.4331 1.4331 1.9702 1.9702 2.9782 2.9782 3.2888 3.2888 3.7678 3.7678 4.0661 4.0661 4.1131 4.1131 4.4689 4.4689 4.5595 4.5595 4.5902 4.5902 4.9101 4.9101 5.1615 5.1615 5.2738 5.2738 10.8518 10.8518 11.0729 11.0729 12.6817 12.6817 12.7806 12.7806 12.8759 12.8759 14.0712 14.0712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2087 ( 4396 PWs) bands (ev): -32.2866 -32.2866 -13.7888 -13.7888 -13.5238 -13.5238 -13.3348 -13.3348 -12.9594 -12.9594 -12.6405 -12.6405 -11.7976 -11.7976 -11.1395 -11.1395 -10.6541 -10.6541 -10.4864 -10.4864 -2.5511 -2.5511 -1.1535 -1.1535 0.3677 0.3677 0.9513 0.9513 1.4566 1.4566 1.5162 1.5162 1.8857 1.8857 3.0443 3.0443 3.2782 3.2782 3.8086 3.8086 3.9126 3.9126 4.3755 4.3755 4.4074 4.4074 4.5078 4.5078 4.7047 4.7047 4.8416 4.8416 5.0801 5.0801 5.3074 5.3074 10.7970 10.7970 11.1880 11.1880 12.7813 12.7813 12.8608 12.8608 12.9490 12.9490 13.6651 13.6651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4174 ( 4390 PWs) bands (ev): -32.2866 -32.2866 -13.7023 -13.7023 -13.4596 -13.4596 -13.3458 -13.3458 -13.2017 -13.2017 -12.4689 -12.4689 -11.8771 -11.8771 -11.0914 -11.0914 -10.7761 -10.7761 -10.4301 -10.4301 -2.5169 -2.5169 -1.1799 -1.1799 0.2248 0.2248 0.9375 0.9375 1.5576 1.5576 1.6799 1.6799 1.7772 1.7772 3.0852 3.0852 3.2574 3.2574 3.8760 3.8760 3.9939 3.9939 4.3269 4.3269 4.3371 4.3371 4.6155 4.6155 4.7118 4.7118 4.9660 4.9660 4.9710 4.9710 5.2385 5.2385 10.7209 10.7209 11.4295 11.4295 12.8134 12.8134 12.8898 12.8898 13.1167 13.1167 13.5783 13.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4383 PWs) bands (ev): -32.2868 -32.2868 -13.9035 -13.9035 -13.5852 -13.5852 -13.3127 -13.3127 -13.1673 -13.1673 -12.1756 -12.1756 -11.8022 -11.8022 -11.1777 -11.1777 -10.6108 -10.6108 -10.4348 -10.4348 -3.1764 -3.1764 -0.7463 -0.7463 0.3486 0.3486 0.9309 0.9309 1.2133 1.2133 1.3977 1.3977 2.2406 2.2406 2.8534 2.8534 3.5294 3.5294 3.8994 3.8994 4.0088 4.0088 4.2734 4.2734 4.3796 4.3796 4.5674 4.5674 4.6008 4.6008 4.9807 4.9807 5.0993 5.0993 5.2678 5.2678 9.8835 9.8835 11.5892 11.5892 12.7275 12.7275 12.9363 12.9363 13.0602 13.0602 13.3340 13.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2087 ( 4384 PWs) bands (ev): -32.2867 -32.2867 -13.9042 -13.9042 -13.5717 -13.5717 -13.2975 -13.2975 -13.1444 -13.1444 -12.2491 -12.2491 -11.7462 -11.7462 -11.2528 -11.2528 -10.5720 -10.5720 -10.4489 -10.4489 -3.1604 -3.1604 -0.6958 -0.6958 0.2492 0.2492 0.8545 0.8545 1.2278 1.2278 1.4383 1.4383 2.1727 2.1727 2.8954 2.8954 3.5627 3.5627 3.9348 3.9348 3.9890 3.9890 4.2481 4.2481 4.5096 4.5096 4.5962 4.5962 4.6821 4.6821 4.8895 4.8895 5.1296 5.1296 5.2345 5.2345 10.0184 10.0184 11.7559 11.7559 12.8761 12.8761 12.9040 12.9040 12.9574 12.9574 13.2292 13.2292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.4174 ( 4382 PWs) bands (ev): -32.2866 -32.2866 -13.9256 -13.9256 -13.5639 -13.5639 -13.3030 -13.3030 -13.0755 -13.0755 -12.2039 -12.2039 -11.7409 -11.7409 -11.3240 -11.3240 -10.6317 -10.6317 -10.4676 -10.4676 -3.1286 -3.1286 -0.6219 -0.6219 0.1768 0.1768 0.7783 0.7783 1.2734 1.2734 1.5399 1.5399 2.1645 2.1645 2.8734 2.8734 3.6781 3.6781 3.9523 3.9523 3.9705 3.9705 4.3608 4.3608 4.3877 4.3877 4.5933 4.5933 4.6338 4.6338 4.8265 4.8265 5.0821 5.0821 5.2329 5.2329 10.2720 10.2720 11.9386 11.9386 12.6302 12.6302 12.8695 12.8695 13.0615 13.0615 13.2272 13.2272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4407 PWs) bands (ev): -32.2867 -32.2867 -13.8237 -13.8237 -13.5467 -13.5467 -13.3340 -13.3340 -12.9446 -12.9446 -12.5545 -12.5545 -11.8439 -11.8439 -11.1304 -11.1304 -10.7550 -10.7550 -10.3732 -10.3732 -2.5324 -2.5324 -1.2161 -1.2161 0.4743 0.4743 0.8966 0.8966 1.3543 1.3543 1.5730 1.5730 2.1531 2.1531 2.7448 2.7448 3.0074 3.0074 4.0539 4.0539 4.1153 4.1153 4.2039 4.2039 4.4051 4.4051 4.4800 4.4800 4.6056 4.6056 4.9878 4.9878 5.1262 5.1262 5.2717 5.2717 10.6594 10.6594 11.2207 11.2207 12.6567 12.6567 12.8131 12.8131 12.8628 12.8628 13.8118 13.8119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2087 ( 4395 PWs) bands (ev): -32.2866 -32.2866 -13.7603 -13.7603 -13.5062 -13.5062 -13.3099 -13.3099 -13.0311 -13.0311 -12.6454 -12.6454 -11.8790 -11.8790 -11.1040 -11.1040 -10.7188 -10.7188 -10.3474 -10.3474 -2.5224 -2.5224 -1.2110 -1.2110 0.3442 0.3442 0.7590 0.7590 1.3049 1.3049 1.6180 1.6180 2.1673 2.1673 2.7807 2.7807 3.1012 3.1012 3.9929 3.9929 4.1064 4.1064 4.2533 4.2533 4.4402 4.4402 4.6671 4.6671 4.6939 4.6939 5.0197 5.0197 5.1477 5.1477 5.2386 5.2386 10.7127 10.7127 11.4146 11.4146 12.7473 12.7473 12.8735 12.8735 12.9408 12.9408 13.2497 13.2497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.4174 ( 4377 PWs) bands (ev): -32.2866 -32.2866 -13.7009 -13.7009 -13.4649 -13.4649 -13.3088 -13.3088 -13.1570 -13.1570 -12.6101 -12.6101 -11.8573 -11.8573 -11.0956 -11.0956 -10.7633 -10.7633 -10.3806 -10.3806 -2.5007 -2.5007 -1.2230 -1.2230 0.2872 0.2872 0.7455 0.7455 1.4035 1.4035 1.6539 1.6539 2.1755 2.1755 2.7869 2.7869 3.1504 3.1504 3.9785 3.9785 4.1823 4.1823 4.2189 4.2189 4.4803 4.4803 4.6432 4.6432 4.7314 4.7314 5.0020 5.0020 5.0807 5.0807 5.1715 5.1715 10.7340 10.7340 11.5312 11.5312 12.6635 12.6635 12.8881 12.8881 13.0987 13.0987 13.3020 13.3020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4413 PWs) bands (ev): -32.2867 -32.2867 -13.7703 -13.7703 -13.5659 -13.5659 -13.3625 -13.3625 -12.7535 -12.7535 -12.6875 -12.6875 -11.9561 -11.9561 -10.9809 -10.9809 -10.9789 -10.9789 -10.2931 -10.2931 -1.8783 -1.8783 -1.8540 -1.8540 0.6425 0.6425 0.7277 0.7277 1.3659 1.3659 1.9471 1.9471 2.2623 2.2623 2.3001 2.3001 2.7612 2.7612 4.0461 4.0461 4.2997 4.2997 4.3046 4.3046 4.3698 4.3698 4.5635 4.5635 4.5700 4.5700 5.0376 5.0376 5.0452 5.0452 5.2577 5.2577 10.9856 10.9856 10.9870 10.9870 12.6470 12.6470 12.7368 12.7368 12.7718 12.7718 13.9024 13.9024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2087 ( 4398 PWs) bands (ev): -32.2866 -32.2866 -13.7025 -13.7025 -13.4511 -13.4511 -13.3282 -13.3282 -12.8989 -12.8989 -12.8656 -12.8656 -11.9901 -11.9901 -10.9192 -10.9192 -10.9114 -10.9114 -10.2642 -10.2642 -1.8763 -1.8763 -1.8517 -1.8517 0.4919 0.4919 0.5773 0.5773 1.1773 1.1773 1.9543 1.9543 2.3827 2.3827 2.4239 2.4239 2.8080 2.8080 4.0931 4.0931 4.1015 4.1015 4.3550 4.3550 4.4068 4.4068 4.7712 4.7712 4.7732 4.7732 5.1274 5.1274 5.1600 5.1600 5.1667 5.1667 11.1383 11.1383 11.1448 11.1448 12.6798 12.6798 12.8091 12.8091 12.8648 12.8648 13.1475 13.1475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4174 ( 4362 PWs) bands (ev): -32.2865 -32.2865 -13.6584 -13.6584 -13.3158 -13.3158 -13.3012 -13.3012 -13.0330 -13.0330 -13.0100 -13.0100 -11.8834 -11.8834 -10.9197 -10.9197 -10.9064 -10.9064 -10.3384 -10.3384 -1.8817 -1.8817 -1.8582 -1.8582 0.5176 0.5176 0.5978 0.5978 1.1634 1.1634 1.9864 1.9864 2.4299 2.4299 2.4840 2.4840 2.7808 2.7808 4.1228 4.1228 4.1351 4.1351 4.3056 4.3056 4.5238 4.5238 4.7513 4.7513 4.7539 4.7539 5.0775 5.0775 5.0852 5.0852 5.1300 5.1300 11.1426 11.1426 11.1484 11.1484 12.6868 12.6868 12.7422 12.7422 13.0765 13.0765 13.1387 13.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.2887 0.2087 ( 4384 PWs) bands (ev): -32.2867 -32.2867 -13.9233 -13.9233 -13.5880 -13.5880 -13.3332 -13.3332 -13.1045 -13.1045 -12.0816 -12.0816 -11.8306 -11.8306 -11.2048 -11.2048 -10.7015 -10.7015 -10.4412 -10.4412 -3.1552 -3.1552 -0.7086 -0.7086 0.3249 0.3249 0.9066 0.9066 1.2628 1.2628 1.4669 1.4669 2.2863 2.2863 2.8591 2.8591 3.5886 3.5886 3.8532 3.8532 3.9689 3.9689 4.1841 4.1841 4.3680 4.3680 4.5706 4.5706 4.6188 4.6188 4.9615 4.9615 4.9729 4.9729 5.3015 5.3015 10.0288 10.0288 11.6313 11.6313 12.6083 12.6083 12.9553 12.9553 13.1396 13.1396 13.2313 13.2313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.2887 0.4174 ( 4382 PWs) bands (ev): -32.2866 -32.2866 -13.9397 -13.9397 -13.5671 -13.5671 -13.3128 -13.3128 -13.0740 -13.0740 -12.0972 -12.0972 -11.7731 -11.7731 -11.3152 -11.3152 -10.7148 -10.7148 -10.4555 -10.4555 -3.1253 -3.1253 -0.6354 -0.6354 0.2170 0.2170 0.8088 0.8088 1.2992 1.2992 1.5799 1.5799 2.2371 2.2371 2.8708 2.8708 3.6787 3.6787 3.8401 3.8401 3.9059 3.9059 4.3674 4.3674 4.3766 4.3766 4.5441 4.5441 4.5694 4.5694 4.8203 4.8203 5.0817 5.0817 5.2673 5.2673 10.2485 10.2485 11.8350 11.8350 12.5915 12.5915 12.9971 12.9971 13.0580 13.0580 13.1892 13.1892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.4811 0.2087 ( 4395 PWs) bands (ev): -32.2866 -32.2866 -13.8026 -13.8026 -13.5581 -13.5581 -13.3712 -13.3712 -12.9454 -12.9454 -12.4731 -12.4731 -11.8179 -11.8179 -11.1288 -11.1288 -10.8126 -10.8126 -10.4351 -10.4351 -2.5171 -2.5171 -1.2325 -1.2325 0.4910 0.4910 0.9726 0.9726 1.4893 1.4893 1.5969 1.5969 2.1427 2.1427 2.7575 2.7575 3.0436 3.0436 3.8963 3.8963 4.0118 4.0118 4.2934 4.2934 4.4111 4.4111 4.4930 4.4930 4.6294 4.6294 4.8091 4.8091 5.0132 5.0132 5.3602 5.3602 10.6227 10.6227 11.1861 11.1861 12.6141 12.6141 12.9233 12.9233 12.9782 12.9782 13.7604 13.7604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.4811 0.4174 ( 4377 PWs) bands (ev): -32.2865 -32.2865 -13.7371 -13.7371 -13.5033 -13.5033 -13.3425 -13.3425 -13.0977 -13.0977 -12.4993 -12.4993 -11.8127 -11.8127 -11.1156 -11.1156 -10.8237 -10.8237 -10.4329 -10.4329 -2.4975 -2.4975 -1.2370 -1.2370 0.3670 0.3670 0.8658 0.8658 1.5405 1.5405 1.6511 1.6511 2.1550 2.1550 2.7782 2.7782 3.1077 3.1077 3.9610 3.9610 4.0499 4.0499 4.3549 4.3549 4.4001 4.4001 4.5085 4.5085 4.6028 4.6028 4.9289 4.9289 4.9827 4.9827 5.3044 5.3044 10.6564 10.6564 11.3649 11.3649 12.6185 12.6185 12.9203 12.9203 13.1093 13.1093 13.6083 13.6083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.2087 ( 4398 PWs) bands (ev): -32.2866 -32.2866 -13.7676 -13.7676 -13.5525 -13.5525 -13.4002 -13.4002 -12.7438 -12.7438 -12.6787 -12.6787 -11.8247 -11.8247 -11.0193 -11.0193 -11.0173 -11.0173 -10.3904 -10.3904 -1.8849 -1.8849 -1.8617 -1.8617 0.7709 0.7709 0.8483 0.8483 1.4598 1.4598 1.9752 1.9752 2.2464 2.2464 2.2953 2.2953 2.7948 2.7948 3.8104 3.8104 4.3280 4.3280 4.3366 4.3366 4.3459 4.3459 4.5618 4.5618 4.5713 4.5713 4.8411 4.8411 4.8518 4.8518 5.3928 5.3928 10.8768 10.8768 10.8781 10.8781 12.7246 12.7246 12.7762 12.7762 12.8887 12.8887 14.2778 14.2780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.4174 ( 4362 PWs) bands (ev): -32.2865 -32.2865 -13.7042 -13.7042 -13.4227 -13.4227 -13.3801 -13.3801 -12.8884 -12.8884 -12.8620 -12.8620 -11.7776 -11.7776 -10.9781 -10.9781 -10.9698 -10.9698 -10.4225 -10.4225 -1.8869 -1.8869 -1.8643 -1.8643 0.6808 0.6808 0.7550 0.7550 1.3268 1.3268 1.9987 1.9987 2.3585 2.3585 2.4186 2.4186 2.7604 2.7604 4.1372 4.1372 4.2894 4.2894 4.3071 4.3071 4.3139 4.3139 4.5331 4.5331 4.5365 4.5365 4.9388 4.9388 4.9484 4.9484 5.3337 5.3337 10.9679 10.9679 10.9700 10.9700 12.6712 12.6712 12.7142 12.7142 13.1011 13.1011 13.7695 13.7695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0210 ev ! total energy = -309.66269548 Ry Harris-Foulkes estimate = -309.66269548 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -92.44156080 Ry hartree contribution = 78.96450837 Ry xc contribution = -82.37113378 Ry ewald contribution = -213.81450927 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file CaxSbO3x2.save init_run : 1.74s CPU 2.35s WALL ( 1 calls) electrons : 94.15s CPU 97.39s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 1.55s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 80.73s CPU 83.35s WALL ( 18 calls) sum_band : 11.80s CPU 11.92s WALL ( 18 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 19 calls) v_h : 0.00s CPU 0.01s WALL ( 19 calls) v_xc : 0.09s CPU 0.09s WALL ( 19 calls) newd : 1.47s CPU 1.50s WALL ( 19 calls) mix_rho : 0.06s CPU 0.06s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.23s WALL ( 999 calls) cegterg : 78.28s CPU 79.17s WALL ( 486 calls) Called by sum_band: sum_band:bec : 1.91s CPU 1.91s WALL ( 486 calls) addusdens : 1.14s CPU 1.13s WALL ( 18 calls) Called by *egterg: h_psi : 47.30s CPU 48.00s WALL ( 2338 calls) s_psi : 2.95s CPU 2.88s WALL ( 2338 calls) g_psi : 0.11s CPU 0.09s WALL ( 1825 calls) cdiaghg : 22.18s CPU 22.38s WALL ( 2311 calls) cegterg:over : 2.46s CPU 2.51s WALL ( 1825 calls) cegterg:upda : 2.13s CPU 2.10s WALL ( 1825 calls) cegterg:last : 0.64s CPU 0.64s WALL ( 489 calls) cdiaghg:chol : 1.26s CPU 1.29s WALL ( 2311 calls) cdiaghg:inve : 0.94s CPU 0.89s WALL ( 2311 calls) cdiaghg:para : 1.53s CPU 1.57s WALL ( 4622 calls) Called by h_psi: h_psi:vloc : 40.60s CPU 41.30s WALL ( 2338 calls) h_psi:vnl : 6.58s CPU 6.57s WALL ( 2338 calls) add_vuspsi : 3.38s CPU 3.39s WALL ( 2338 calls) General routines calbec : 4.19s CPU 4.21s WALL ( 2824 calls) fft : 0.21s CPU 0.20s WALL ( 573 calls) ffts : 0.02s CPU 0.03s WALL ( 148 calls) fftw : 44.61s CPU 45.35s WALL ( 441996 calls) interpolate : 0.08s CPU 0.08s WALL ( 148 calls) Parallel routines fft_scatter : 14.71s CPU 14.85s WALL ( 442717 calls) PWSCF : 1m39.49s CPU 1m47.64s WALL This run was terminated on: 16:14:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=