Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:13:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 88 52 15 3277 1510 229 Max 89 53 17 3280 1533 233 Sum 3181 1903 547 118045 54769 8291 bravais-lattice index = 14 lattice parameter (alat) = 11.1015 a.u. unit-cell volume = 967.4443 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 11.101466 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 PseudoPot. # 4 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) W 14.00 183.84000 W( 1.00) Ca 10.00 40.07800 Ca( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 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 [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 118045 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 54769 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 392, 96) NL pseudopotentials 0.66 Mb ( 196, 220) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3280) G-vector shells 0.01 Mb ( 699) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.30 Mb ( 392, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.64 Mb ( 220, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.97937, renormalised to 80.00000 Starting wfc are 122 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 79.7 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 14.8 secs total energy = -566.87432357 Ry Harris-Foulkes estimate = -570.13126831 Ry estimated scf accuracy < 4.18377379 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-03, avg # of iterations = 4.8 total cpu time spent up to now is 24.9 secs total energy = -565.77298938 Ry Harris-Foulkes estimate = -572.53075550 Ry estimated scf accuracy < 19.05121616 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-03, avg # of iterations = 4.8 total cpu time spent up to now is 33.2 secs total energy = -569.32655009 Ry Harris-Foulkes estimate = -569.52389337 Ry estimated scf accuracy < 0.61457179 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 3.8 total cpu time spent up to now is 39.5 secs total energy = -569.33084732 Ry Harris-Foulkes estimate = -569.38904111 Ry estimated scf accuracy < 0.14807936 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 5.8 total cpu time spent up to now is 49.2 secs total energy = -569.37993679 Ry Harris-Foulkes estimate = -569.39723103 Ry estimated scf accuracy < 0.02965467 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-05, avg # of iterations = 6.3 total cpu time spent up to now is 59.0 secs total energy = -569.38637000 Ry Harris-Foulkes estimate = -569.39185476 Ry estimated scf accuracy < 0.01125485 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 4.3 total cpu time spent up to now is 66.0 secs total energy = -569.38903860 Ry Harris-Foulkes estimate = -569.38911301 Ry estimated scf accuracy < 0.00029195 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.65E-07, avg # of iterations = 7.7 total cpu time spent up to now is 78.4 secs total energy = -569.38918056 Ry Harris-Foulkes estimate = -569.38922335 Ry estimated scf accuracy < 0.00012178 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.8 total cpu time spent up to now is 84.2 secs total energy = -569.38917883 Ry Harris-Foulkes estimate = -569.38919124 Ry estimated scf accuracy < 0.00002561 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 4.0 total cpu time spent up to now is 92.0 secs total energy = -569.38918925 Ry Harris-Foulkes estimate = -569.38918984 Ry estimated scf accuracy < 0.00000179 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 3.5 total cpu time spent up to now is 98.6 secs total energy = -569.38918936 Ry Harris-Foulkes estimate = -569.38918952 Ry estimated scf accuracy < 0.00000041 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-10, avg # of iterations = 4.1 total cpu time spent up to now is 106.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3502 -28.3502 -27.2795 -27.2795 -27.2795 -27.2795 -25.1561 -25.1561 -25.1333 -25.1333 -10.1224 -10.1224 -9.7895 -9.7895 -9.7895 -9.7895 -8.7133 -8.7133 -8.0189 -8.0189 -8.0189 -8.0189 -7.9950 -7.9950 -7.8951 -7.8951 -7.1135 -7.1135 -6.8685 -6.8685 -6.8685 -6.8685 -6.8544 -6.8544 -6.8544 -6.8544 -6.6418 -6.6418 -6.6418 -6.6418 4.2292 4.2292 4.2292 4.2292 4.3157 4.3157 4.3972 4.3972 4.4106 4.4106 4.4106 4.4106 6.0325 6.0325 6.4464 6.4464 6.4464 6.4464 7.4352 7.4352 7.4352 7.4352 7.4509 7.4509 7.9236 7.9236 8.1132 8.1132 8.1132 8.1132 8.4863 8.4863 8.5044 8.5044 8.5044 8.5044 11.4676 11.4676 11.4676 11.4676 11.8184 11.8184 13.0969 13.0969 13.4395 13.4395 13.4395 13.4395 14.6710 14.6710 14.6752 14.6752 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 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 0.2449 ( 6849 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3502 -28.3502 -27.2797 -27.2797 -27.2795 -27.2795 -25.1537 -25.1537 -25.1354 -25.1354 -10.1518 -10.1518 -9.8617 -9.8617 -9.8234 -9.8234 -8.6142 -8.6142 -8.0228 -8.0228 -7.9969 -7.9969 -7.9099 -7.9099 -7.7526 -7.7526 -7.3353 -7.3353 -7.0392 -7.0392 -6.9409 -6.9409 -6.7709 -6.7709 -6.6707 -6.6707 -6.6288 -6.6288 -6.6224 -6.6224 4.2421 4.2421 4.3214 4.3214 4.3924 4.3924 4.4779 4.4779 4.4876 4.4876 4.5682 4.5682 5.9230 5.9230 6.3073 6.3073 6.4528 6.4528 7.1567 7.1567 7.1572 7.1572 7.5085 7.5085 7.5906 7.5906 7.8384 7.8384 7.9122 7.9122 8.3140 8.3140 8.3332 8.3332 8.4145 8.4145 11.6518 11.6518 11.7249 11.7249 12.0640 12.0640 13.6494 13.6494 13.8260 13.8260 13.8347 13.8347 14.7853 14.7855 14.8986 14.9062 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 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 0.4899 ( 6835 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3501 -28.3501 -27.2799 -27.2799 -27.2795 -27.2795 -25.1477 -25.1477 -25.1408 -25.1408 -10.2045 -10.2045 -9.9595 -9.9595 -9.8743 -9.8743 -8.3651 -8.3651 -8.0856 -8.0856 -7.9154 -7.9154 -7.6875 -7.6875 -7.6518 -7.6518 -7.5227 -7.5227 -7.3019 -7.3019 -7.0899 -7.0899 -6.7309 -6.7309 -6.5949 -6.5949 -6.5852 -6.5852 -6.4977 -6.4977 4.1814 4.1814 4.4532 4.4532 4.4825 4.4825 4.6440 4.6440 4.6833 4.6833 5.1277 5.1277 5.5893 5.5893 6.1855 6.1855 6.4177 6.4177 6.7097 6.7097 6.7859 6.7859 6.8644 6.8644 7.5771 7.5771 7.6338 7.6338 7.6572 7.6572 8.0106 8.0106 8.0291 8.0291 8.2392 8.2392 11.9247 11.9247 12.0624 12.0624 12.4096 12.4096 14.6217 14.6217 14.7030 14.7030 14.7517 14.7517 14.9754 14.9754 15.0668 15.0668 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 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 0.2309-0.0816 ( 6849 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3502 -28.3502 -27.2797 -27.2797 -27.2795 -27.2795 -25.1537 -25.1537 -25.1354 -25.1354 -10.1518 -10.1518 -9.8617 -9.8617 -9.8234 -9.8234 -8.6142 -8.6142 -8.0228 -8.0228 -7.9969 -7.9969 -7.9099 -7.9099 -7.7526 -7.7526 -7.3353 -7.3353 -7.0392 -7.0392 -6.9409 -6.9409 -6.7709 -6.7709 -6.6707 -6.6707 -6.6288 -6.6288 -6.6224 -6.6224 4.2421 4.2421 4.3214 4.3214 4.3924 4.3924 4.4779 4.4779 4.4876 4.4876 4.5682 4.5682 5.9230 5.9230 6.3073 6.3073 6.4528 6.4528 7.1567 7.1567 7.1572 7.1572 7.5085 7.5085 7.5906 7.5906 7.8384 7.8384 7.9122 7.9122 8.3140 8.3140 8.3332 8.3332 8.4145 8.4145 11.6518 11.6518 11.7249 11.7249 12.0640 12.0640 13.6494 13.6494 13.8260 13.8260 13.8347 13.8347 14.7852 14.7853 14.9017 14.9062 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 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 0.1633 ( 6875 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3501 -28.3501 -27.2798 -27.2798 -27.2796 -27.2796 -25.1531 -25.1531 -25.1359 -25.1359 -10.1490 -10.1490 -9.8678 -9.8678 -9.8054 -9.8054 -8.7260 -8.7260 -8.0122 -8.0122 -8.0021 -8.0021 -7.8417 -7.8417 -7.6893 -7.6893 -7.3879 -7.3879 -7.1565 -7.1565 -6.9573 -6.9573 -6.7361 -6.7361 -6.6503 -6.6503 -6.5629 -6.5629 -6.5605 -6.5605 4.1581 4.1581 4.2239 4.2239 4.3184 4.3184 4.4624 4.4624 4.5081 4.5081 4.8081 4.8081 5.9573 5.9573 6.3417 6.3417 6.4168 6.4168 7.2153 7.2153 7.2175 7.2175 7.2320 7.2320 7.3312 7.3312 7.8918 7.8918 8.0009 8.0009 8.2035 8.2035 8.2374 8.2374 8.4755 8.4755 11.4739 11.4739 11.9458 11.9458 12.2479 12.2479 13.7643 13.7643 13.9215 13.9215 14.0080 14.0080 14.7816 14.7816 15.0259 15.0263 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 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 0.4082 ( 6845 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3500 -28.3500 -27.2800 -27.2800 -27.2796 -27.2796 -25.1490 -25.1490 -25.1394 -25.1394 -10.1699 -10.1699 -9.9143 -9.9143 -9.8504 -9.8504 -8.6560 -8.6560 -8.0693 -8.0693 -7.9254 -7.9254 -7.7857 -7.7857 -7.7395 -7.7395 -7.4142 -7.4142 -7.2268 -7.2268 -7.0078 -7.0078 -6.6837 -6.6837 -6.5763 -6.5763 -6.5302 -6.5302 -6.4558 -6.4558 4.1070 4.1070 4.2692 4.2692 4.3977 4.3977 4.5077 4.5077 4.5992 4.5992 4.9810 4.9810 5.8792 5.8792 6.2668 6.2668 6.4574 6.4574 6.7827 6.7827 6.8684 6.8684 7.1633 7.1633 7.3801 7.3801 7.6075 7.6075 7.7664 7.7664 7.8970 7.8970 7.9606 7.9606 8.3490 8.3490 11.6745 11.6745 12.2316 12.2316 12.5562 12.5562 14.5093 14.5093 14.5720 14.5720 14.8553 14.8553 14.9821 14.9821 15.2837 15.2837 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 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 0.2309-0.5715 ( 6857 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3500 -28.3500 -27.2800 -27.2800 -27.2797 -27.2797 -25.1449 -25.1449 -25.1433 -25.1433 -10.1918 -10.1918 -9.9490 -9.9490 -9.8660 -9.8660 -8.4687 -8.4687 -8.2404 -8.2404 -7.8824 -7.8824 -7.7740 -7.7740 -7.6121 -7.6121 -7.5467 -7.5467 -7.2019 -7.2019 -7.0591 -7.0591 -6.6340 -6.6340 -6.6036 -6.6036 -6.4917 -6.4917 -6.4588 -6.4588 4.1877 4.1877 4.2793 4.2793 4.4261 4.4261 4.5527 4.5527 4.6522 4.6522 5.0991 5.0991 5.7527 5.7527 6.2120 6.2120 6.4164 6.4164 6.7359 6.7359 6.8180 6.8180 6.9798 6.9798 7.3786 7.3786 7.4984 7.4984 7.5938 7.5938 7.8585 7.8585 7.9856 7.9856 8.1315 8.1315 11.9894 11.9894 12.1909 12.1909 12.5633 12.5633 14.9064 14.9064 15.1530 15.1530 15.2079 15.2079 15.2643 15.2643 15.2946 15.2946 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 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 0.2309-0.3266 ( 6845 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3501 -28.3501 -27.2798 -27.2798 -27.2796 -27.2796 -25.1503 -25.1503 -25.1383 -25.1383 -10.1785 -10.1785 -9.9222 -9.9222 -9.8381 -9.8381 -8.5949 -8.5949 -8.0480 -8.0480 -7.9155 -7.9155 -7.8057 -7.8057 -7.5756 -7.5756 -7.5511 -7.5511 -7.2119 -7.2119 -7.0286 -7.0286 -6.6741 -6.6741 -6.6380 -6.6380 -6.5911 -6.5911 -6.4915 -6.4915 4.1846 4.1846 4.2890 4.2890 4.4155 4.4155 4.4805 4.4805 4.6374 4.6374 4.9901 4.9901 5.7971 5.7971 6.2352 6.2352 6.4333 6.4333 6.7605 6.7605 7.0565 7.0565 7.2073 7.2073 7.4003 7.4003 7.6250 7.6250 7.8002 7.8002 8.0847 8.0847 8.1406 8.1406 8.2831 8.2831 11.8448 11.8448 11.9923 11.9923 12.3379 12.3379 14.3055 14.3055 14.3798 14.3799 14.4079 14.4079 14.9778 14.9778 15.1103 15.1103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.1633 ( 6835 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3501 -28.3501 -27.2799 -27.2799 -27.2795 -27.2795 -25.1477 -25.1477 -25.1408 -25.1408 -10.2045 -10.2045 -9.9595 -9.9595 -9.8743 -9.8743 -8.3651 -8.3651 -8.0856 -8.0856 -7.9154 -7.9154 -7.6875 -7.6875 -7.6518 -7.6518 -7.5227 -7.5227 -7.3019 -7.3019 -7.0899 -7.0899 -6.7309 -6.7309 -6.5949 -6.5949 -6.5852 -6.5852 -6.4977 -6.4977 4.1814 4.1814 4.4532 4.4532 4.4825 4.4825 4.6440 4.6440 4.6833 4.6833 5.1277 5.1277 5.5893 5.5893 6.1855 6.1855 6.4177 6.4177 6.7097 6.7097 6.7859 6.7859 6.8644 6.8644 7.5771 7.5771 7.6338 7.6338 7.6572 7.6572 8.0106 8.0106 8.0291 8.0291 8.2392 8.2392 11.9247 11.9247 12.0624 12.0624 12.4096 12.4096 14.6217 14.6217 14.7030 14.7030 14.7517 14.7517 14.9754 14.9754 15.0668 15.0668 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 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 0.4619 0.0816 ( 6845 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3500 -28.3500 -27.2800 -27.2800 -27.2796 -27.2796 -25.1490 -25.1490 -25.1394 -25.1394 -10.1699 -10.1699 -9.9143 -9.9143 -9.8504 -9.8504 -8.6560 -8.6560 -8.0693 -8.0693 -7.9254 -7.9254 -7.7857 -7.7857 -7.7395 -7.7395 -7.4142 -7.4142 -7.2268 -7.2268 -7.0078 -7.0078 -6.6837 -6.6837 -6.5763 -6.5763 -6.5302 -6.5302 -6.4558 -6.4558 4.1070 4.1070 4.2692 4.2692 4.3977 4.3977 4.5077 4.5077 4.5992 4.5992 4.9810 4.9810 5.8792 5.8792 6.2668 6.2668 6.4574 6.4574 6.7827 6.7827 6.8684 6.8684 7.1633 7.1633 7.3801 7.3801 7.6075 7.6075 7.7664 7.7664 7.8970 7.8970 7.9606 7.9606 8.3490 8.3490 11.6745 11.6745 12.2316 12.2316 12.5562 12.5562 14.5093 14.5093 14.5720 14.5720 14.8553 14.8553 14.9821 14.9821 15.2837 15.2837 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 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 0.4619 0.3266 ( 6862 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3498 -28.3498 -27.2802 -27.2802 -27.2797 -27.2797 -25.1483 -25.1483 -25.1399 -25.1399 -10.1309 -10.1309 -9.8566 -9.8566 -9.8308 -9.8308 -8.9053 -8.9053 -8.0656 -8.0656 -8.0162 -8.0162 -8.0013 -8.0013 -7.7105 -7.7105 -7.4154 -7.4154 -7.0053 -7.0053 -6.9496 -6.9496 -6.7119 -6.7119 -6.5133 -6.5133 -6.4080 -6.4080 -6.3582 -6.3582 3.9190 3.9190 3.9757 3.9757 4.2933 4.2933 4.6178 4.6178 4.6993 4.6993 4.7800 4.7800 6.0858 6.0858 6.3246 6.3246 6.3986 6.3986 6.9032 6.9032 7.0308 7.0308 7.0316 7.0316 7.1984 7.1984 7.5480 7.5480 7.5608 7.5608 7.8416 7.8416 7.9806 7.9806 8.4384 8.4384 11.4015 11.4015 12.5336 12.5336 12.8701 12.8701 14.6149 14.6149 14.7169 14.7169 14.9124 14.9124 15.5668 15.5671 15.6644 15.6648 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 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 0.4619-0.6532 ( 6850 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3498 -28.3498 -27.2802 -27.2802 -27.2797 -27.2797 -25.1461 -25.1461 -25.1419 -25.1419 -10.1475 -10.1475 -9.8874 -9.8874 -9.8418 -9.8418 -8.7698 -8.7698 -8.2910 -8.2910 -7.9516 -7.9516 -7.8875 -7.8875 -7.7161 -7.7161 -7.4588 -7.4588 -7.0005 -7.0005 -6.9593 -6.9593 -6.6318 -6.6318 -6.5180 -6.5180 -6.4292 -6.4292 -6.3733 -6.3733 3.9748 3.9748 4.0062 4.0062 4.3994 4.3994 4.5559 4.5559 4.6742 4.6742 4.8113 4.8113 6.0279 6.0279 6.2501 6.2501 6.3929 6.3929 6.7942 6.7942 6.9909 6.9909 7.1020 7.1020 7.3514 7.3514 7.5133 7.5133 7.6108 7.6108 7.6252 7.6252 7.7734 7.7734 8.3282 8.3282 11.6365 11.6365 12.4866 12.4866 12.8325 12.8325 15.0115 15.0115 15.0403 15.0403 15.0608 15.0609 15.5660 15.5661 15.6277 15.6277 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 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 0.4619-0.4082 ( 6857 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3500 -28.3500 -27.2800 -27.2800 -27.2797 -27.2797 -25.1449 -25.1449 -25.1433 -25.1433 -10.1918 -10.1918 -9.9490 -9.9490 -9.8660 -9.8660 -8.4687 -8.4687 -8.2404 -8.2404 -7.8824 -7.8824 -7.7740 -7.7740 -7.6121 -7.6121 -7.5467 -7.5467 -7.2019 -7.2019 -7.0591 -7.0591 -6.6340 -6.6340 -6.6036 -6.6036 -6.4917 -6.4917 -6.4588 -6.4588 4.1877 4.1877 4.2793 4.2793 4.4261 4.4261 4.5527 4.5527 4.6522 4.6522 5.0991 5.0991 5.7527 5.7527 6.2120 6.2120 6.4164 6.4164 6.7359 6.7359 6.8180 6.8180 6.9798 6.9798 7.3786 7.3786 7.4984 7.4984 7.5938 7.5938 7.8585 7.8585 7.9856 7.9856 8.1315 8.1315 11.9894 11.9894 12.1909 12.1909 12.5633 12.5633 14.9064 14.9064 15.1530 15.1530 15.2079 15.2079 15.2643 15.2643 15.2946 15.2946 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 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 = 0.2000 0.3464-0.2449 ( 6845 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3500 -28.3500 -27.2800 -27.2800 -27.2796 -27.2796 -25.1490 -25.1490 -25.1394 -25.1394 -10.1699 -10.1699 -9.9143 -9.9143 -9.8504 -9.8504 -8.6560 -8.6560 -8.0693 -8.0693 -7.9254 -7.9254 -7.7857 -7.7857 -7.7395 -7.7395 -7.4142 -7.4142 -7.2268 -7.2268 -7.0078 -7.0078 -6.6837 -6.6837 -6.5763 -6.5763 -6.5302 -6.5302 -6.4558 -6.4558 4.1070 4.1070 4.2692 4.2692 4.3977 4.3977 4.5077 4.5077 4.5992 4.5992 4.9810 4.9810 5.8792 5.8792 6.2668 6.2668 6.4574 6.4574 6.7827 6.7827 6.8684 6.8684 7.1633 7.1633 7.3801 7.3801 7.6075 7.6075 7.7664 7.7664 7.8970 7.8970 7.9606 7.9606 8.3490 8.3490 11.6745 11.6745 12.2316 12.2316 12.5562 12.5562 14.5093 14.5093 14.5720 14.5720 14.8553 14.8553 14.9821 14.9821 15.2836 15.2837 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 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 = 0.2000 0.3464-0.0000 ( 6845 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3501 -28.3501 -27.2798 -27.2798 -27.2796 -27.2796 -25.1503 -25.1503 -25.1383 -25.1383 -10.1785 -10.1785 -9.9222 -9.9222 -9.8381 -9.8381 -8.5949 -8.5949 -8.0480 -8.0480 -7.9155 -7.9155 -7.8057 -7.8057 -7.5756 -7.5756 -7.5511 -7.5511 -7.2119 -7.2119 -7.0286 -7.0286 -6.6741 -6.6741 -6.6380 -6.6380 -6.5911 -6.5911 -6.4915 -6.4915 4.1846 4.1846 4.2890 4.2890 4.4155 4.4155 4.4805 4.4805 4.6374 4.6374 4.9901 4.9901 5.7971 5.7971 6.2352 6.2352 6.4333 6.4333 6.7605 6.7605 7.0565 7.0565 7.2073 7.2073 7.4003 7.4003 7.6250 7.6250 7.8002 7.8002 8.0847 8.0847 8.1406 8.1406 8.2831 8.2831 11.8448 11.8448 11.9923 11.9923 12.3379 12.3379 14.3055 14.3055 14.3798 14.3799 14.4079 14.4079 14.9778 14.9778 15.1103 15.1103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3464-0.7348 ( 6835 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3499 -28.3499 -27.2801 -27.2801 -27.2797 -27.2797 -25.1458 -25.1458 -25.1423 -25.1423 -10.1678 -10.1678 -9.9149 -9.9149 -9.8443 -9.8443 -8.6642 -8.6642 -8.2907 -8.2907 -7.8765 -7.8765 -7.8582 -7.8582 -7.6812 -7.6812 -7.5045 -7.5045 -7.0689 -7.0689 -7.0073 -7.0073 -6.6100 -6.6100 -6.5513 -6.5513 -6.4573 -6.4573 -6.4110 -6.4110 4.0472 4.0472 4.1503 4.1503 4.3703 4.3703 4.5085 4.5085 4.6602 4.6602 4.9619 4.9619 5.9408 5.9408 6.2426 6.2426 6.3793 6.3793 6.8306 6.8306 6.9071 6.9071 7.1196 7.1196 7.3005 7.3005 7.4857 7.4857 7.5296 7.5296 7.7205 7.7205 7.9404 7.9404 8.2070 8.2070 11.8632 11.8632 12.2577 12.2577 12.7639 12.7639 15.0403 15.0403 15.1505 15.1505 15.2356 15.2356 15.4140 15.4141 15.4382 15.4382 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 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 = 0.2000-0.5774 0.0816 ( 6857 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3500 -28.3500 -27.2800 -27.2800 -27.2797 -27.2797 -25.1449 -25.1449 -25.1433 -25.1433 -10.1918 -10.1918 -9.9490 -9.9490 -9.8660 -9.8660 -8.4687 -8.4687 -8.2404 -8.2404 -7.8824 -7.8824 -7.7740 -7.7740 -7.6121 -7.6121 -7.5467 -7.5467 -7.2019 -7.2019 -7.0591 -7.0591 -6.6340 -6.6340 -6.6036 -6.6036 -6.4917 -6.4917 -6.4588 -6.4588 4.1877 4.1877 4.2793 4.2793 4.4261 4.4261 4.5527 4.5527 4.6522 4.6522 5.0991 5.0991 5.7527 5.7527 6.2120 6.2120 6.4164 6.4164 6.7359 6.7359 6.8180 6.8180 6.9798 6.9798 7.3786 7.3786 7.4984 7.4984 7.5938 7.5938 7.8585 7.8585 7.9856 7.9856 8.1315 8.1315 11.9894 11.9894 12.1909 12.1909 12.5633 12.5633 14.9064 14.9064 15.1530 15.1530 15.2079 15.2079 15.2643 15.2643 15.2946 15.2946 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 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 = 0.2000-0.5774 0.5715 ( 6835 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3499 -28.3499 -27.2801 -27.2801 -27.2797 -27.2797 -25.1458 -25.1458 -25.1423 -25.1423 -10.1678 -10.1678 -9.9149 -9.9149 -9.8443 -9.8443 -8.6642 -8.6642 -8.2907 -8.2907 -7.8765 -7.8765 -7.8582 -7.8582 -7.6812 -7.6812 -7.5045 -7.5045 -7.0689 -7.0689 -7.0073 -7.0073 -6.6100 -6.6100 -6.5513 -6.5513 -6.4573 -6.4573 -6.4110 -6.4110 4.0472 4.0472 4.1503 4.1503 4.3703 4.3703 4.5085 4.5085 4.6602 4.6602 4.9619 4.9619 5.9408 5.9408 6.2426 6.2426 6.3793 6.3793 6.8306 6.8306 6.9071 6.9071 7.1196 7.1196 7.3005 7.3005 7.4857 7.4857 7.5296 7.5296 7.7205 7.7205 7.9404 7.9404 8.2070 8.2070 11.8632 11.8632 12.2577 12.2577 12.7639 12.7639 15.0403 15.0403 15.1505 15.1505 15.2356 15.2356 15.4138 15.4138 15.4382 15.4382 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 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 = 0.2000-0.5774-0.4082 ( 6850 PWs) bands (ev): -65.5648 -65.5648 -36.9751 -36.9751 -28.3498 -28.3498 -27.2802 -27.2802 -27.2797 -27.2797 -25.1461 -25.1461 -25.1419 -25.1419 -10.1475 -10.1475 -9.8874 -9.8874 -9.8418 -9.8418 -8.7698 -8.7698 -8.2910 -8.2910 -7.9516 -7.9516 -7.8875 -7.8875 -7.7161 -7.7161 -7.4588 -7.4588 -7.0005 -7.0005 -6.9593 -6.9593 -6.6318 -6.6318 -6.5180 -6.5180 -6.4292 -6.4292 -6.3733 -6.3733 3.9748 3.9748 4.0062 4.0062 4.3994 4.3994 4.5559 4.5559 4.6742 4.6742 4.8113 4.8113 6.0279 6.0279 6.2501 6.2501 6.3929 6.3929 6.7942 6.7942 6.9909 6.9909 7.1020 7.1020 7.3514 7.3514 7.5133 7.5133 7.6108 7.6108 7.6252 7.6252 7.7734 7.7734 8.3282 8.3282 11.6365 11.6365 12.4866 12.4866 12.8325 12.8325 15.0115 15.0116 15.0403 15.0403 15.0608 15.0609 15.5660 15.5660 15.6277 15.6277 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 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 the Fermi energy is 10.6118 ev ! total energy = -569.38918951 Ry Harris-Foulkes estimate = -569.38918951 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -168.67152479 Ry hartree contribution = 125.36649019 Ry xc contribution = -134.28807192 Ry ewald contribution = -391.79608298 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Sr2CaWO6.save init_run : 2.73s CPU 2.94s WALL ( 1 calls) electrons : 97.66s CPU 100.10s WALL ( 1 calls) Called by init_run: wfcinit : 2.18s CPU 2.29s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 84.00s CPU 85.89s WALL ( 12 calls) sum_band : 11.82s CPU 11.92s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.08s WALL ( 13 calls) newd : 1.75s CPU 1.79s WALL ( 13 calls) mix_rho : 0.05s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.23s WALL ( 475 calls) cegterg : 81.65s CPU 82.45s WALL ( 228 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.23s WALL ( 228 calls) addusdens : 1.57s CPU 1.58s WALL ( 12 calls) Called by *egterg: h_psi : 47.70s CPU 48.15s WALL ( 1384 calls) s_psi : 3.01s CPU 2.95s WALL ( 1384 calls) g_psi : 0.08s CPU 0.10s WALL ( 1137 calls) cdiaghg : 23.77s CPU 23.93s WALL ( 1365 calls) cegterg:over : 3.00s CPU 3.07s WALL ( 1137 calls) cegterg:upda : 3.07s CPU 3.19s WALL ( 1137 calls) cegterg:last : 0.80s CPU 0.81s WALL ( 228 calls) cdiaghg:chol : 1.43s CPU 1.44s WALL ( 1365 calls) cdiaghg:inve : 1.01s CPU 1.08s WALL ( 1365 calls) cdiaghg:para : 1.90s CPU 1.91s WALL ( 2730 calls) Called by h_psi: h_psi:vloc : 40.99s CPU 41.48s WALL ( 1384 calls) h_psi:vnl : 6.58s CPU 6.51s WALL ( 1384 calls) add_vuspsi : 3.37s CPU 3.35s WALL ( 1384 calls) General routines calbec : 4.38s CPU 4.24s WALL ( 1612 calls) fft : 0.18s CPU 0.17s WALL ( 387 calls) ffts : 0.04s CPU 0.03s WALL ( 100 calls) fftw : 45.41s CPU 45.83s WALL ( 296700 calls) interpolate : 0.08s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 15.42s CPU 15.25s WALL ( 297187 calls) PWSCF : 1m45.41s CPU 1m51.78s WALL This run was terminated on: 16:15:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=