Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:17:48 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 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 66 66 18 2022 1980 296 Max 68 67 19 2025 1990 299 Sum 2407 2383 673 72831 71475 10691 bravais-lattice index = 14 lattice parameter (alat) = 10.3670 a.u. unit-cell volume = 738.7339 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 80.0000 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)= 10.367037 celldm(2)= 1.000000 celldm(3)= 0.765585 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 0.765585 ) 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 1.306190 ) 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Co 17.00 58.93320 Co( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2176984), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4353968), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.6530952), wk = 0.0066667 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2309401 0.2176984), wk = 0.0400000 k( 7) = ( 0.0000000 0.2309401 0.4353968), wk = 0.0400000 k( 8) = ( 0.0000000 0.2309401 -0.6530952), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4618802 0.2176984), wk = 0.0400000 k( 11) = ( 0.0000000 0.4618802 0.4353968), wk = 0.0400000 k( 12) = ( 0.0000000 0.4618802 -0.6530952), wk = 0.0400000 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.3464102 0.2176984), wk = 0.0800000 k( 15) = ( 0.2000000 0.3464102 0.4353968), wk = 0.0800000 k( 16) = ( 0.2000000 0.3464102 -0.6530952), wk = 0.0400000 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.5773503 0.2176984), wk = 0.0800000 k( 19) = ( 0.2000000 0.5773503 0.4353968), wk = 0.0800000 k( 20) = ( 0.2000000 0.5773503 -0.6530952), wk = 0.0400000 k( 21) = ( 0.0000000 0.2309401 -0.2176984), wk = 0.0400000 k( 22) = ( 0.0000000 0.2309401 -0.4353968), wk = 0.0400000 k( 23) = ( 0.0000000 0.4618802 -0.2176984), wk = 0.0400000 k( 24) = ( 0.0000000 0.4618802 -0.4353968), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0400000 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0400000 k( 11) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 12) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 16) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0800000 k( 19) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 20) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 21) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0400000 k( 22) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0400000 k( 23) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0400000 k( 24) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0400000 Dense grid: 72831 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 71475 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 518, 80) NL pseudopotentials 0.65 Mb ( 259, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2023) G-vector shells 0.01 Mb ( 967) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.53 Mb ( 518, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.40 Mb ( 164, 2, 80) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 65.98422, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 49.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 16.5 secs total energy = -758.61822189 Ry Harris-Foulkes estimate = -759.94000616 Ry estimated scf accuracy < 1.70816491 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 5.0 total cpu time spent up to now is 26.1 secs total energy = -757.77300091 Ry Harris-Foulkes estimate = -760.86590202 Ry estimated scf accuracy < 9.37637190 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 4.6 total cpu time spent up to now is 34.9 secs total energy = -759.35655254 Ry Harris-Foulkes estimate = -759.64732531 Ry estimated scf accuracy < 0.87487530 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 2.0 total cpu time spent up to now is 40.8 secs total energy = -759.46226731 Ry Harris-Foulkes estimate = -759.46778335 Ry estimated scf accuracy < 0.01018077 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 5.4 total cpu time spent up to now is 52.0 secs total energy = -759.47947194 Ry Harris-Foulkes estimate = -759.48663610 Ry estimated scf accuracy < 0.01440763 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 3.8 total cpu time spent up to now is 59.5 secs total energy = -759.48208859 Ry Harris-Foulkes estimate = -759.48211568 Ry estimated scf accuracy < 0.00007713 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 4.0 total cpu time spent up to now is 67.3 secs total energy = -759.48212000 Ry Harris-Foulkes estimate = -759.48213197 Ry estimated scf accuracy < 0.00001926 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 4.4 total cpu time spent up to now is 75.7 secs total energy = -759.48211995 Ry Harris-Foulkes estimate = -759.48213938 Ry estimated scf accuracy < 0.00007111 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.8 total cpu time spent up to now is 83.0 secs total energy = -759.48212888 Ry Harris-Foulkes estimate = -759.48212940 Ry estimated scf accuracy < 0.00000137 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 2.2 total cpu time spent up to now is 89.0 secs total energy = -759.48212891 Ry Harris-Foulkes estimate = -759.48212902 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-10, avg # of iterations = 3.8 total cpu time spent up to now is 97.0 secs total energy = -759.48212902 Ry Harris-Foulkes estimate = -759.48212904 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-11, avg # of iterations = 3.5 total cpu time spent up to now is 104.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8945 PWs) bands (ev): -88.0461 -88.0461 -87.9948 -87.9948 -60.6190 -60.6190 -60.4053 -60.4053 -50.2977 -50.2977 -49.8375 -49.8375 -49.2468 -49.2468 -48.7485 -48.7485 -24.2883 -24.2883 -24.2186 -24.2186 -20.3758 -20.3758 -13.7034 -13.7034 -11.8469 -11.8469 -11.8079 -11.8079 -7.2372 -7.2372 -7.0152 -7.0152 -6.2086 -6.2086 -6.0021 -6.0021 -6.0004 -6.0004 -5.9504 -5.9504 -5.7514 -5.7514 -2.6168 -2.6168 -2.4533 -2.4533 2.0746 2.0746 2.1600 2.1600 2.3693 2.3693 5.5856 5.5856 5.6966 5.6966 6.6966 6.6966 6.8405 6.8405 10.4273 10.4273 11.4871 11.4871 11.6631 11.6631 11.6862 11.6862 12.2113 12.2113 13.3699 13.3699 13.4174 13.4174 14.4516 14.4517 14.4698 14.4698 15.4330 15.4793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0008 0.0008 0.0001 0.0001 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 0.2177 ( 8999 PWs) bands (ev): -88.0434 -88.0434 -87.9986 -87.9986 -60.6053 -60.6053 -60.4201 -60.4201 -50.2679 -50.2679 -49.8696 -49.8696 -49.2146 -49.2146 -48.7832 -48.7832 -24.2820 -24.2820 -24.2217 -24.2217 -20.0907 -20.0907 -14.5560 -14.5560 -11.4985 -11.4985 -11.4550 -11.4550 -7.2262 -7.2262 -7.0403 -7.0403 -6.1848 -6.1848 -6.0172 -6.0172 -5.9791 -5.9791 -5.8026 -5.8026 -4.9281 -4.9281 -4.1705 -4.1705 -4.0340 -4.0340 2.1658 2.1658 3.8709 3.8709 3.9736 3.9736 5.6523 5.6523 5.7640 5.7640 6.6113 6.6113 6.7528 6.7528 10.3694 10.3694 11.1085 11.1085 11.7079 11.7079 11.7202 11.7202 12.7322 12.7322 12.7563 12.7563 12.7643 12.7643 14.5531 14.5531 14.5876 14.5876 15.5012 15.6499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4354 ( 8920 PWs) bands (ev): -88.0331 -88.0331 -88.0072 -88.0072 -60.5669 -60.5669 -60.4600 -60.4600 -50.1857 -50.1857 -49.9557 -49.9557 -49.1257 -49.1257 -48.8766 -48.8766 -24.2661 -24.2661 -24.2313 -24.2313 -19.2541 -19.2541 -16.2549 -16.2549 -10.4719 -10.4719 -10.4161 -10.4161 -7.1919 -7.1919 -7.1487 -7.1487 -6.6353 -6.6353 -6.5964 -6.5964 -6.1214 -6.1214 -6.0205 -6.0205 -5.8950 -5.8950 -5.8686 -5.8686 -2.6641 -2.6641 1.3733 1.3733 5.8327 5.8327 5.9547 5.9547 6.3860 6.3860 6.5192 6.5192 6.9137 6.9137 7.0380 7.0380 10.1182 10.1182 10.4497 10.4497 11.5658 11.5658 11.6014 11.6014 11.9111 11.9111 11.9121 11.9121 14.0430 14.0431 14.1268 14.1268 14.1659 14.1659 14.9956 14.9956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4934 0.4934 0.0664 0.0664 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 0.0000-0.6531 ( 8914 PWs) bands (ev): -88.0212 -88.0212 -88.0188 -88.0188 -60.5146 -60.5146 -60.5132 -60.5132 -50.0720 -50.0720 -50.0714 -50.0714 -49.0026 -49.0026 -49.0021 -49.0021 -24.2471 -24.2471 -24.2471 -24.2471 -17.9308 -17.9308 -17.9297 -17.9297 -8.8312 -8.8312 -8.8311 -8.8311 -8.7543 -8.7543 -8.7542 -8.7542 -7.1299 -7.1299 -7.1299 -7.1299 -6.0364 -6.0364 -6.0364 -6.0364 -5.9779 -5.9779 -5.9779 -5.9779 -0.3245 -0.3245 -0.3233 -0.3233 6.1016 6.1016 6.1018 6.1018 6.2289 6.2289 6.2292 6.2292 9.7198 9.7198 9.7199 9.7199 9.8301 9.8301 9.8302 9.8302 10.0432 10.0432 10.0437 10.0437 12.5572 12.5572 12.5572 12.5572 12.5915 12.5915 12.5916 12.5916 15.7285 15.7285 15.7289 15.7289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2309-0.0000 ( 8939 PWs) bands (ev): -88.0463 -88.0463 -87.9943 -87.9943 -60.6191 -60.6191 -60.4052 -60.4052 -50.2974 -50.2974 -49.8375 -49.8375 -49.2466 -49.2466 -48.7485 -48.7485 -24.2822 -24.2822 -24.2244 -24.2244 -20.3760 -20.3760 -13.7033 -13.7033 -11.8463 -11.8463 -11.8076 -11.8076 -7.2303 -7.2303 -7.0409 -7.0409 -6.2269 -6.2269 -6.0308 -6.0308 -5.9866 -5.9866 -5.8945 -5.8945 -5.7647 -5.7647 -2.6188 -2.6188 -2.4596 -2.4596 2.0787 2.0787 2.1609 2.1609 2.5150 2.5150 5.5537 5.5537 5.6718 5.6718 6.7069 6.7069 6.8515 6.8515 9.6675 9.6675 11.4057 11.4057 11.9163 11.9163 11.9341 11.9341 12.9400 12.9400 13.3620 13.3620 13.4312 13.4312 13.9247 13.9247 14.2986 14.2986 15.5102 15.5102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2177 ( 8931 PWs) bands (ev): -88.0428 -88.0428 -87.9977 -87.9977 -60.6052 -60.6052 -60.4200 -60.4200 -50.2676 -50.2676 -49.8695 -49.8695 -49.2143 -49.2143 -48.7831 -48.7831 -24.2767 -24.2767 -24.2267 -24.2267 -20.0907 -20.0907 -14.5560 -14.5560 -11.4978 -11.4978 -11.4546 -11.4546 -7.2218 -7.2218 -7.0615 -7.0615 -6.1920 -6.1920 -6.0337 -6.0337 -5.9540 -5.9540 -5.8042 -5.8042 -4.9155 -4.9155 -4.1713 -4.1713 -4.0415 -4.0415 2.2838 2.2838 3.8712 3.8712 3.9733 3.9733 5.6248 5.6248 5.7424 5.7424 6.6206 6.6206 6.7628 6.7628 9.8742 9.8742 11.1669 11.1669 11.8337 11.8337 11.9473 11.9473 12.5002 12.5002 12.7857 12.7857 13.7739 13.7739 14.1393 14.1393 14.1528 14.1528 15.3132 15.3132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4354 ( 8921 PWs) bands (ev): -88.0334 -88.0334 -88.0070 -88.0070 -60.5669 -60.5669 -60.4600 -60.4600 -50.1855 -50.1855 -49.9558 -49.9558 -49.1256 -49.1256 -48.8767 -48.8767 -24.2630 -24.2630 -24.2341 -24.2341 -19.2543 -19.2543 -16.2552 -16.2552 -10.4713 -10.4713 -10.4159 -10.4159 -7.2071 -7.2071 -7.1470 -7.1470 -6.6368 -6.6368 -6.6022 -6.6022 -6.1170 -6.1170 -5.9777 -5.9777 -5.9651 -5.9651 -5.8399 -5.8399 -2.6554 -2.6554 1.4304 1.4304 5.8139 5.8139 5.9395 5.9395 6.3901 6.3901 6.5254 6.5254 6.8972 6.8972 7.0314 7.0314 10.2181 10.2181 10.4970 10.4970 11.5036 11.5036 11.6509 11.6509 11.9395 11.9395 12.1230 12.1230 13.6296 13.6296 13.9800 13.9800 14.6089 14.6089 14.6270 14.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9895 0.0019 0.0019 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 0.2309-0.6531 ( 8928 PWs) bands (ev): -88.0214 -88.0214 -88.0190 -88.0190 -60.5146 -60.5146 -60.5132 -60.5132 -50.0720 -50.0720 -50.0714 -50.0714 -49.0027 -49.0027 -49.0021 -49.0021 -24.2469 -24.2469 -24.2469 -24.2469 -17.9310 -17.9310 -17.9300 -17.9300 -8.8295 -8.8295 -8.8294 -8.8294 -8.7549 -8.7549 -8.7548 -8.7548 -7.1385 -7.1385 -7.1385 -7.1385 -6.0831 -6.0831 -6.0831 -6.0831 -5.9294 -5.9294 -5.9294 -5.9294 -0.3054 -0.3054 -0.3043 -0.3043 6.0946 6.0946 6.0948 6.0948 6.2237 6.2237 6.2240 6.2240 9.6124 9.6124 9.6125 9.6125 9.8397 9.8397 9.8397 9.8397 10.3170 10.3170 10.3175 10.3175 12.5820 12.5820 12.5820 12.5820 12.6588 12.6588 12.6588 12.6588 14.7553 14.7553 14.7555 14.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.4619-0.0000 ( 8938 PWs) bands (ev): -88.0464 -88.0464 -87.9942 -87.9942 -60.6191 -60.6191 -60.4052 -60.4052 -50.2973 -50.2973 -49.8376 -49.8376 -49.2465 -49.2465 -48.7485 -48.7485 -24.2683 -24.2683 -24.2378 -24.2378 -20.3766 -20.3766 -13.7033 -13.7033 -11.8458 -11.8458 -11.8072 -11.8072 -7.2052 -7.2052 -7.0931 -7.0931 -6.2412 -6.2412 -6.0470 -6.0470 -6.0047 -6.0047 -5.8161 -5.8161 -5.7846 -5.7846 -2.6204 -2.6204 -2.4635 -2.4635 2.0814 2.0814 2.1615 2.1615 2.7508 2.7508 5.4832 5.4832 5.6351 5.6351 6.7230 6.7230 6.8687 6.8687 9.2102 9.2102 11.0993 11.0993 11.5229 11.5229 12.4347 12.4347 13.4662 13.4662 13.5020 13.5020 13.5188 13.5188 14.1893 14.1893 14.8112 14.8112 14.8195 14.8195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9579 0.9579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2177 ( 8932 PWs) bands (ev): -88.0427 -88.0427 -87.9977 -87.9977 -60.6052 -60.6052 -60.4200 -60.4200 -50.2676 -50.2676 -49.8694 -49.8694 -49.2143 -49.2143 -48.7831 -48.7831 -24.2646 -24.2646 -24.2383 -24.2383 -20.0913 -20.0913 -14.5560 -14.5560 -11.4972 -11.4972 -11.4542 -11.4542 -7.2023 -7.2023 -7.1052 -7.1052 -6.1941 -6.1941 -6.0502 -6.0502 -5.9355 -5.9355 -5.8152 -5.8152 -4.8919 -4.8919 -4.1711 -4.1711 -4.0480 -4.0480 2.4736 2.4736 3.8669 3.8669 3.9712 3.9712 5.5652 5.5652 5.7091 5.7091 6.6350 6.6350 6.7785 6.7785 9.5438 9.5438 11.1875 11.1875 11.3768 11.3768 12.4688 12.4688 12.8360 12.8360 12.8771 12.8771 13.6308 13.6308 13.9520 13.9520 14.2321 14.2321 15.3225 15.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4354 ( 8921 PWs) bands (ev): -88.0331 -88.0331 -88.0071 -88.0071 -60.5669 -60.5669 -60.4600 -60.4600 -50.1855 -50.1855 -49.9558 -49.9558 -49.1256 -49.1256 -48.8767 -48.8767 -24.2559 -24.2559 -24.2407 -24.2407 -19.2547 -19.2547 -16.2554 -16.2554 -10.4703 -10.4703 -10.4155 -10.4155 -7.2248 -7.2248 -7.1422 -7.1422 -6.7023 -6.7023 -6.5471 -6.5471 -6.0994 -6.0994 -6.0468 -6.0468 -5.9100 -5.9100 -5.8459 -5.8459 -2.6383 -2.6383 1.5239 1.5239 5.7803 5.7803 5.9180 5.9180 6.3970 6.3970 6.5348 6.5348 6.8524 6.8524 7.0375 7.0375 10.2893 10.2893 10.8392 10.8392 11.3877 11.3877 11.7608 11.7608 11.8210 11.8210 12.5375 12.5375 13.0450 13.0450 13.8138 13.8138 14.2244 14.2244 14.2556 14.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6531 ( 8928 PWs) bands (ev): -88.0214 -88.0214 -88.0190 -88.0190 -60.5146 -60.5146 -60.5132 -60.5132 -50.0720 -50.0720 -50.0714 -50.0714 -49.0027 -49.0027 -49.0021 -49.0021 -24.2467 -24.2467 -24.2467 -24.2467 -17.9313 -17.9313 -17.9303 -17.9303 -8.8270 -8.8270 -8.8269 -8.8269 -8.7557 -8.7557 -8.7556 -8.7556 -7.1512 -7.1512 -7.1512 -7.1512 -6.1185 -6.1185 -6.1185 -6.1185 -5.8931 -5.8931 -5.8931 -5.8931 -0.2715 -0.2715 -0.2703 -0.2703 6.0850 6.0850 6.0853 6.0853 6.2185 6.2185 6.2187 6.2187 9.4497 9.4497 9.4497 9.4497 9.9234 9.9234 9.9234 9.9234 10.7613 10.7613 10.7618 10.7618 12.5632 12.5632 12.5632 12.5632 12.8380 12.8380 12.8380 12.8380 13.7634 13.7634 13.7636 13.7636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 8947 PWs) bands (ev): -88.0463 -88.0463 -87.9945 -87.9945 -60.6191 -60.6191 -60.4053 -60.4053 -50.2973 -50.2973 -49.8375 -49.8375 -49.2465 -49.2465 -48.7484 -48.7484 -24.2717 -24.2717 -24.2345 -24.2345 -20.3765 -20.3765 -13.7031 -13.7031 -11.8459 -11.8459 -11.8073 -11.8073 -7.2114 -7.2114 -7.0816 -7.0816 -6.2337 -6.2337 -6.0473 -6.0473 -6.0024 -6.0024 -5.8559 -5.8559 -5.7565 -5.7565 -2.6182 -2.6182 -2.4642 -2.4642 2.0804 2.0804 2.1607 2.1607 2.7019 2.7019 5.5046 5.5046 5.6302 5.6302 6.7205 6.7205 6.8660 6.8660 9.3726 9.3726 11.0074 11.0074 11.5633 11.5633 12.2527 12.2527 13.4641 13.4641 13.6397 13.6397 13.9048 13.9048 14.0120 14.0120 14.2516 14.2516 14.7747 14.7747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5391 0.5391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2177 ( 8922 PWs) bands (ev): -88.0425 -88.0425 -87.9978 -87.9978 -60.6051 -60.6051 -60.4200 -60.4200 -50.2676 -50.2676 -49.8693 -49.8693 -49.2144 -49.2144 -48.7830 -48.7830 -24.2677 -24.2677 -24.2354 -24.2354 -20.0912 -20.0912 -14.5559 -14.5559 -11.4973 -11.4973 -11.4542 -11.4542 -7.2066 -7.2066 -7.0960 -7.0960 -6.1900 -6.1900 -6.0513 -6.0513 -5.9361 -5.9361 -5.8176 -5.8176 -4.8945 -4.8945 -4.1696 -4.1696 -4.0481 -4.0481 2.4349 2.4349 3.8691 3.8691 3.9709 3.9709 5.5823 5.5823 5.7070 5.7070 6.6328 6.6328 6.7760 6.7760 9.6856 9.6856 11.1355 11.1355 11.2957 11.2957 12.1630 12.1630 12.7929 12.7929 13.3392 13.3392 13.7164 13.7164 13.8384 13.8384 14.4498 14.4498 14.8697 14.8697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4354 ( 8912 PWs) bands (ev): -88.0330 -88.0330 -88.0071 -88.0071 -60.5669 -60.5669 -60.4600 -60.4600 -50.1855 -50.1855 -49.9557 -49.9557 -49.1255 -49.1255 -48.8766 -48.8766 -24.2577 -24.2577 -24.2390 -24.2390 -19.2546 -19.2546 -16.2552 -16.2552 -10.4704 -10.4704 -10.4156 -10.4156 -7.2164 -7.2164 -7.1492 -7.1492 -6.6879 -6.6879 -6.5582 -6.5582 -6.1034 -6.1034 -6.0399 -6.0399 -5.9196 -5.9196 -5.8392 -5.8392 -2.6412 -2.6412 1.5055 1.5055 5.7889 5.7889 5.9187 5.9187 6.3969 6.3969 6.5342 6.5342 6.8766 6.8766 7.0226 7.0226 10.4189 10.4189 10.5700 10.5700 11.4695 11.4695 11.7326 11.7326 11.9681 11.9681 12.0757 12.0757 13.5009 13.5009 13.6839 13.6839 14.2327 14.2327 14.6371 14.6371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.6531 ( 8924 PWs) bands (ev): -88.0213 -88.0213 -88.0190 -88.0190 -60.5146 -60.5146 -60.5132 -60.5132 -50.0720 -50.0720 -50.0714 -50.0714 -49.0026 -49.0026 -49.0020 -49.0020 -24.2467 -24.2467 -24.2467 -24.2467 -17.9312 -17.9312 -17.9302 -17.9302 -8.8323 -8.8323 -8.8222 -8.8222 -8.7630 -8.7630 -8.7484 -8.7484 -7.1543 -7.1543 -7.1424 -7.1424 -6.1340 -6.1340 -6.0886 -6.0886 -5.9293 -5.9293 -5.8726 -5.8726 -0.2805 -0.2805 -0.2744 -0.2744 6.0837 6.0837 6.0925 6.0925 6.2151 6.2151 6.2247 6.2247 9.4406 9.4406 9.5085 9.5085 9.8719 9.8719 9.9541 9.9541 10.6633 10.6633 10.6664 10.6664 12.5667 12.5667 12.5779 12.5779 12.7247 12.7247 12.7250 12.7250 13.9711 13.9711 13.9958 13.9958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 8910 PWs) bands (ev): -88.0461 -88.0461 -87.9938 -87.9938 -60.6190 -60.6190 -60.4051 -60.4051 -50.2972 -50.2972 -49.8375 -49.8375 -49.2464 -49.2464 -48.7484 -48.7484 -24.2600 -24.2600 -24.2459 -24.2459 -20.3767 -20.3767 -13.7032 -13.7032 -11.8455 -11.8455 -11.8071 -11.8071 -7.1839 -7.1839 -7.1206 -7.1206 -6.2257 -6.2257 -6.0804 -6.0804 -5.9954 -5.9954 -5.8656 -5.8656 -5.7270 -5.7270 -2.6142 -2.6142 -2.4663 -2.4663 2.0832 2.0832 2.1629 2.1629 2.8129 2.8129 5.4711 5.4711 5.6010 5.6010 6.7283 6.7283 6.8742 6.8742 9.4668 9.4668 10.5007 10.5007 11.3503 11.3503 12.6665 12.6665 13.4587 13.4587 13.5239 13.5239 13.8291 13.8291 14.2616 14.2616 14.6471 14.6471 15.2092 15.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2177 ( 8923 PWs) bands (ev): -88.0426 -88.0426 -87.9976 -87.9976 -60.6051 -60.6051 -60.4200 -60.4200 -50.2675 -50.2675 -49.8694 -49.8694 -49.2143 -49.2143 -48.7831 -48.7831 -24.2575 -24.2575 -24.2453 -24.2453 -20.0914 -20.0914 -14.5561 -14.5561 -11.4970 -11.4970 -11.4542 -11.4542 -7.1820 -7.1820 -7.1309 -7.1309 -6.1763 -6.1763 -6.0755 -6.0755 -5.9169 -5.9169 -5.8400 -5.8400 -4.8790 -4.8790 -4.1650 -4.1650 -4.0515 -4.0515 2.5256 2.5256 3.8689 3.8689 3.9694 3.9694 5.5548 5.5548 5.6825 5.6825 6.6391 6.6391 6.7829 6.7829 9.7934 9.7934 10.7883 10.7883 11.1206 11.1206 12.3423 12.3423 12.7520 12.7520 13.4763 13.4763 13.6991 13.6991 14.1122 14.1122 14.3498 14.3498 15.0792 15.0792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4354 ( 8941 PWs) bands (ev): -88.0332 -88.0332 -88.0074 -88.0074 -60.5669 -60.5669 -60.4601 -60.4601 -50.1856 -50.1856 -49.9557 -49.9557 -49.1256 -49.1256 -48.8767 -48.8767 -24.2517 -24.2517 -24.2447 -24.2447 -19.2550 -19.2550 -16.2554 -16.2554 -10.4700 -10.4700 -10.4156 -10.4156 -7.2132 -7.2132 -7.1560 -7.1560 -6.7194 -6.7194 -6.5275 -6.5275 -6.1181 -6.1181 -6.0511 -6.0511 -5.9057 -5.9057 -5.8362 -5.8362 -2.6315 -2.6315 1.5520 1.5520 5.7727 5.7727 5.9039 5.9039 6.4008 6.4008 6.5391 6.5391 6.8696 6.8696 7.0138 7.0138 10.5043 10.5043 11.0039 11.0039 11.1242 11.1242 11.6564 11.6564 11.7804 11.7804 12.1402 12.1402 13.4738 13.4738 13.9135 13.9135 13.9931 13.9931 14.3511 14.3511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 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 = 0.2000 0.5774-0.6531 ( 8924 PWs) bands (ev): -88.0213 -88.0213 -88.0190 -88.0190 -60.5146 -60.5146 -60.5132 -60.5132 -50.0720 -50.0720 -50.0714 -50.0714 -49.0026 -49.0026 -49.0020 -49.0020 -24.2466 -24.2466 -24.2466 -24.2466 -17.9314 -17.9314 -17.9304 -17.9304 -8.8344 -8.8344 -8.8172 -8.8172 -8.7687 -8.7687 -8.7444 -8.7444 -7.1629 -7.1629 -7.1438 -7.1438 -6.1557 -6.1557 -6.0908 -6.0908 -5.9317 -5.9317 -5.8486 -5.8486 -0.2635 -0.2635 -0.2538 -0.2538 6.0777 6.0777 6.0918 6.0918 6.2099 6.2099 6.2252 6.2252 9.3539 9.3539 9.4263 9.4263 9.9229 9.9229 10.0046 10.0046 10.9297 10.9297 10.9486 10.9486 12.4604 12.4604 12.4899 12.4899 12.6569 12.6569 12.6640 12.6640 13.7626 13.7626 13.7855 13.7855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2309-0.2177 ( 8931 PWs) bands (ev): -88.0428 -88.0428 -87.9977 -87.9977 -60.6052 -60.6052 -60.4200 -60.4200 -50.2676 -50.2676 -49.8695 -49.8695 -49.2143 -49.2143 -48.7831 -48.7831 -24.2767 -24.2767 -24.2267 -24.2267 -20.0907 -20.0907 -14.5560 -14.5560 -11.4978 -11.4978 -11.4546 -11.4546 -7.2218 -7.2218 -7.0615 -7.0615 -6.1920 -6.1920 -6.0337 -6.0337 -5.9540 -5.9540 -5.8042 -5.8042 -4.9155 -4.9155 -4.1713 -4.1713 -4.0415 -4.0415 2.2838 2.2838 3.8712 3.8712 3.9733 3.9733 5.6248 5.6248 5.7424 5.7424 6.6206 6.6206 6.7628 6.7628 9.8742 9.8742 11.1669 11.1669 11.8337 11.8337 11.9473 11.9473 12.5002 12.5002 12.7857 12.7857 13.7739 13.7739 14.1393 14.1393 14.1528 14.1528 15.3132 15.3132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4354 ( 8921 PWs) bands (ev): -88.0334 -88.0334 -88.0070 -88.0070 -60.5669 -60.5669 -60.4600 -60.4600 -50.1855 -50.1855 -49.9558 -49.9558 -49.1256 -49.1256 -48.8767 -48.8767 -24.2630 -24.2630 -24.2341 -24.2341 -19.2543 -19.2543 -16.2552 -16.2552 -10.4713 -10.4713 -10.4159 -10.4159 -7.2071 -7.2071 -7.1470 -7.1470 -6.6368 -6.6368 -6.6022 -6.6022 -6.1170 -6.1170 -5.9777 -5.9777 -5.9651 -5.9651 -5.8399 -5.8399 -2.6554 -2.6554 1.4304 1.4304 5.8139 5.8139 5.9395 5.9395 6.3901 6.3901 6.5254 6.5254 6.8972 6.8972 7.0314 7.0314 10.2180 10.2180 10.4972 10.4972 11.5036 11.5036 11.6509 11.6509 11.9395 11.9395 12.1230 12.1230 13.6296 13.6296 13.9800 13.9800 14.6089 14.6089 14.6270 14.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9895 0.0019 0.0019 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 0.4619-0.2177 ( 8932 PWs) bands (ev): -88.0427 -88.0427 -87.9977 -87.9977 -60.6052 -60.6052 -60.4200 -60.4200 -50.2676 -50.2676 -49.8694 -49.8694 -49.2143 -49.2143 -48.7831 -48.7831 -24.2646 -24.2646 -24.2383 -24.2383 -20.0913 -20.0913 -14.5560 -14.5560 -11.4972 -11.4972 -11.4542 -11.4542 -7.2023 -7.2023 -7.1052 -7.1052 -6.1941 -6.1941 -6.0502 -6.0502 -5.9355 -5.9355 -5.8152 -5.8152 -4.8919 -4.8919 -4.1711 -4.1711 -4.0480 -4.0480 2.4736 2.4736 3.8669 3.8669 3.9712 3.9712 5.5652 5.5652 5.7091 5.7091 6.6350 6.6350 6.7785 6.7785 9.5438 9.5438 11.1876 11.1876 11.3768 11.3768 12.4688 12.4688 12.8360 12.8360 12.8771 12.8771 13.6308 13.6308 13.9521 13.9521 14.2321 14.2321 15.3225 15.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4354 ( 8921 PWs) bands (ev): -88.0331 -88.0331 -88.0071 -88.0071 -60.5669 -60.5669 -60.4600 -60.4600 -50.1855 -50.1855 -49.9558 -49.9558 -49.1256 -49.1256 -48.8767 -48.8767 -24.2559 -24.2559 -24.2407 -24.2407 -19.2547 -19.2547 -16.2554 -16.2554 -10.4703 -10.4703 -10.4155 -10.4155 -7.2248 -7.2248 -7.1422 -7.1422 -6.7023 -6.7023 -6.5471 -6.5471 -6.0994 -6.0994 -6.0468 -6.0468 -5.9100 -5.9100 -5.8459 -5.8459 -2.6383 -2.6383 1.5239 1.5239 5.7803 5.7803 5.9180 5.9180 6.3970 6.3970 6.5348 6.5348 6.8524 6.8524 7.0375 7.0375 10.2892 10.2892 10.8395 10.8395 11.3876 11.3876 11.7607 11.7607 11.8210 11.8210 12.5375 12.5375 13.0450 13.0450 13.8138 13.8138 14.2243 14.2243 14.2556 14.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5654 ev ! total energy = -759.48212903 Ry Harris-Foulkes estimate = -759.48212903 Ry estimated scf accuracy < 3.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -904.26684990 Ry hartree contribution = 471.34941864 Ry xc contribution = -113.81044793 Ry ewald contribution = -212.75414107 Ry smearing contrib. (-TS) = -0.00010877 Ry convergence has been achieved in 12 iterations Writing output data file SrCoO.save init_run : 2.39s CPU 2.78s WALL ( 1 calls) electrons : 98.54s CPU 100.17s WALL ( 1 calls) Called by init_run: wfcinit : 2.06s CPU 2.23s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 86.51s CPU 87.70s WALL ( 12 calls) sum_band : 11.11s CPU 11.22s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 0.80s CPU 0.81s WALL ( 13 calls) mix_rho : 0.05s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.27s WALL ( 600 calls) cegterg : 83.22s CPU 83.88s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.75s WALL ( 288 calls) addusdens : 0.40s CPU 0.40s WALL ( 12 calls) Called by *egterg: h_psi : 53.77s CPU 54.29s WALL ( 1486 calls) s_psi : 2.35s CPU 2.19s WALL ( 1486 calls) g_psi : 0.12s CPU 0.14s WALL ( 1174 calls) cdiaghg : 18.36s CPU 18.40s WALL ( 1462 calls) cegterg:over : 3.38s CPU 3.53s WALL ( 1174 calls) cegterg:upda : 3.44s CPU 3.40s WALL ( 1174 calls) cegterg:last : 0.89s CPU 0.96s WALL ( 288 calls) cdiaghg:chol : 1.26s CPU 1.08s WALL ( 1462 calls) cdiaghg:inve : 0.72s CPU 0.77s WALL ( 1462 calls) cdiaghg:para : 1.40s CPU 1.39s WALL ( 2924 calls) Called by h_psi: h_psi:vloc : 47.64s CPU 48.11s WALL ( 1486 calls) h_psi:vnl : 5.92s CPU 5.98s WALL ( 1486 calls) add_vuspsi : 3.11s CPU 3.13s WALL ( 1486 calls) General routines calbec : 3.75s CPU 3.79s WALL ( 1774 calls) fft : 0.13s CPU 0.12s WALL ( 387 calls) ffts : 0.03s CPU 0.03s WALL ( 100 calls) fftw : 52.90s CPU 53.55s WALL ( 313080 calls) interpolate : 0.06s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 17.07s CPU 17.04s WALL ( 313567 calls) PWSCF : 1m44.84s CPU 1m50.16s WALL This run was terminated on: 17:19:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=