Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:27:37 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 66 38 10 3456 1521 222 Max 67 39 11 3461 1541 231 Sum 2395 1393 379 124501 55079 8161 bravais-lattice index = 14 lattice parameter (alat) = 10.3368 a.u. unit-cell volume = 1264.2707 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.336801 celldm(2)= 1.000000 celldm(3)= 1.321755 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.321755 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.756570 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2521899), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2521899), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2521899), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2521899), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2521899), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2521899), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2521899), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 124501 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 55079 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 388, 116) NL pseudopotentials 0.94 Mb ( 194, 316) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3459) G-vector shells 0.01 Mb ( 1683) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.75 Mb ( 388, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.12 Mb ( 316, 2, 116) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.97947, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 68.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.8 total cpu time spent up to now is 14.2 secs total energy = -581.36475988 Ry Harris-Foulkes estimate = -584.56569351 Ry estimated scf accuracy < 4.24836200 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-03, avg # of iterations = 6.2 total cpu time spent up to now is 22.9 secs total energy = -573.09352465 Ry Harris-Foulkes estimate = -588.66316689 Ry estimated scf accuracy < 73.88259651 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-03, avg # of iterations = 7.0 total cpu time spent up to now is 32.0 secs total energy = -583.69205582 Ry Harris-Foulkes estimate = -584.78864147 Ry estimated scf accuracy < 3.31605135 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 1.0 total cpu time spent up to now is 35.6 secs total energy = -583.58387637 Ry Harris-Foulkes estimate = -583.87305138 Ry estimated scf accuracy < 1.12651485 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 8.5 total cpu time spent up to now is 44.5 secs total energy = -583.88087082 Ry Harris-Foulkes estimate = -583.94607644 Ry estimated scf accuracy < 0.55190250 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-04, avg # of iterations = 1.6 total cpu time spent up to now is 48.2 secs total energy = -583.79290501 Ry Harris-Foulkes estimate = -583.88825963 Ry estimated scf accuracy < 0.40835593 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 2.6 total cpu time spent up to now is 52.6 secs total energy = -583.79659403 Ry Harris-Foulkes estimate = -583.85199995 Ry estimated scf accuracy < 0.22399738 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 2.33E-04, avg # of iterations = 12.5 total cpu time spent up to now is 60.0 secs total energy = -583.78025602 Ry Harris-Foulkes estimate = -583.80852256 Ry estimated scf accuracy < 0.08123733 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-05, avg # of iterations = 9.5 total cpu time spent up to now is 69.7 secs total energy = -583.79643554 Ry Harris-Foulkes estimate = -583.79671491 Ry estimated scf accuracy < 0.00515705 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-06, avg # of iterations = 6.2 total cpu time spent up to now is 75.6 secs total energy = -583.79486418 Ry Harris-Foulkes estimate = -583.79769534 Ry estimated scf accuracy < 0.00423934 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-06, avg # of iterations = 7.1 total cpu time spent up to now is 84.0 secs total energy = -583.79583543 Ry Harris-Foulkes estimate = -583.79708350 Ry estimated scf accuracy < 0.00208034 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 4.0 total cpu time spent up to now is 89.4 secs total energy = -583.79631373 Ry Harris-Foulkes estimate = -583.79640976 Ry estimated scf accuracy < 0.00014778 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 5.0 total cpu time spent up to now is 96.4 secs total energy = -583.79640980 Ry Harris-Foulkes estimate = -583.79642792 Ry estimated scf accuracy < 0.00006750 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-08, avg # of iterations = 1.1 total cpu time spent up to now is 99.9 secs total energy = -583.79639584 Ry Harris-Foulkes estimate = -583.79641209 Ry estimated scf accuracy < 0.00003214 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-08, avg # of iterations = 4.0 total cpu time spent up to now is 105.7 secs total energy = -583.79641155 Ry Harris-Foulkes estimate = -583.79641404 Ry estimated scf accuracy < 0.00001142 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 1.3 total cpu time spent up to now is 109.3 secs total energy = -583.79640890 Ry Harris-Foulkes estimate = -583.79641188 Ry estimated scf accuracy < 0.00000620 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-09, avg # of iterations = 3.2 total cpu time spent up to now is 114.7 secs total energy = -583.79641126 Ry Harris-Foulkes estimate = -583.79641144 Ry estimated scf accuracy < 0.00000078 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-10, avg # of iterations = 2.8 total cpu time spent up to now is 118.9 secs total energy = -583.79641117 Ry Harris-Foulkes estimate = -583.79641132 Ry estimated scf accuracy < 0.00000036 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-10, avg # of iterations = 4.3 total cpu time spent up to now is 124.5 secs total energy = -583.79641130 Ry Harris-Foulkes estimate = -583.79641130 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 5.1 total cpu time spent up to now is 131.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6929 PWs) bands (ev): -34.3777 -34.3777 -34.3117 -34.3117 -32.7295 -32.7295 -31.2289 -31.2289 -15.7464 -15.7464 -15.5788 -15.5788 -15.4476 -15.4476 -15.2461 -15.2461 -15.1322 -15.1322 -15.0877 -15.0877 -14.1545 -14.1545 -13.8524 -13.8524 -13.6863 -13.6863 -12.6176 -12.6176 -12.3162 -12.3162 -12.2478 -12.2478 -11.5387 -11.5387 -10.8034 -10.8034 -10.1103 -10.1103 -10.1064 -10.1064 -9.9003 -9.9003 -9.8779 -9.8779 -8.9907 -8.9907 -8.8527 -8.8527 0.3992 0.3992 0.8971 0.8971 2.5337 2.5337 2.5350 2.5350 2.5836 2.5836 3.0564 3.0564 3.0943 3.0943 3.0958 3.0958 3.9787 3.9787 3.9873 3.9873 3.9874 3.9874 3.9915 3.9915 4.7637 4.7637 5.2133 5.2133 5.2292 5.2292 5.2761 5.2761 5.6914 5.6914 5.7125 5.7125 6.3939 6.3939 6.4717 6.4717 6.6381 6.6381 6.6549 6.6549 7.1443 7.1443 7.1656 7.1656 8.0916 8.0916 9.7775 9.7775 9.7783 9.7783 10.3372 10.3372 10.3374 10.3374 10.9601 10.9601 10.9624 10.9624 11.6668 11.6670 11.6675 11.6675 11.7265 11.7266 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2522 ( 6894 PWs) bands (ev): -34.3776 -34.3776 -34.3116 -34.3116 -32.7295 -32.7295 -31.2289 -31.2289 -15.7464 -15.7464 -15.5789 -15.5789 -15.4475 -15.4475 -15.2460 -15.2460 -15.1329 -15.1329 -15.0886 -15.0886 -14.1522 -14.1522 -13.8511 -13.8511 -13.6593 -13.6593 -12.6719 -12.6719 -12.3725 -12.3725 -12.2534 -12.2534 -11.3431 -11.3431 -10.9162 -10.9162 -10.0605 -10.0605 -10.0526 -10.0526 -9.9468 -9.9468 -9.9275 -9.9275 -8.9825 -8.9825 -8.8701 -8.8701 0.4659 0.4659 0.7548 0.7548 2.6200 2.6200 2.6204 2.6204 2.7558 2.7558 2.9799 2.9799 2.9828 2.9828 3.1948 3.1948 3.9046 3.9046 3.9141 3.9141 4.0684 4.0684 4.0708 4.0708 4.6955 4.6955 4.9802 4.9802 5.2774 5.2774 5.2949 5.2949 5.7046 5.7046 5.7244 5.7244 6.4101 6.4101 6.4552 6.4552 6.6042 6.6042 6.6221 6.6221 7.0775 7.0775 7.0984 7.0984 8.2901 8.2901 9.8297 9.8297 9.8301 9.8301 10.3359 10.3359 10.3361 10.3361 10.9757 10.9757 10.9769 10.9770 11.5843 11.5843 11.6847 11.6848 11.6916 11.6916 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 6879 PWs) bands (ev): -34.3717 -34.3717 -34.3170 -34.3170 -32.7303 -32.7303 -31.2288 -31.2288 -15.7477 -15.7477 -15.6140 -15.6140 -15.4156 -15.4156 -15.2498 -15.2498 -15.1162 -15.1162 -15.0854 -15.0854 -14.1594 -14.1594 -13.8602 -13.8602 -13.6806 -13.6806 -12.6206 -12.6206 -12.3154 -12.3154 -12.2648 -12.2648 -11.4029 -11.4029 -10.9414 -10.9414 -10.1127 -10.1127 -10.0449 -10.0449 -9.9685 -9.9685 -9.8849 -9.8849 -8.9723 -8.9723 -8.8677 -8.8677 0.6332 0.6332 1.0177 1.0177 2.6128 2.6128 2.6497 2.6497 2.6843 2.6843 2.9269 2.9269 2.9900 2.9900 3.2009 3.2009 3.9306 3.9306 3.9725 3.9725 4.0951 4.0951 4.1148 4.1148 4.8279 4.8279 4.9139 4.9139 5.1626 5.1626 5.3067 5.3067 5.3840 5.3840 5.5749 5.5749 6.1566 6.1566 6.2500 6.2500 6.6236 6.6236 6.6714 6.6714 6.9060 6.9060 7.1684 7.1684 8.5012 8.5012 9.4486 9.4486 9.6946 9.6946 10.2745 10.2745 10.4241 10.4242 10.9486 10.9487 11.1455 11.1455 11.4873 11.4873 11.6546 11.6546 11.9129 11.9131 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2522 ( 6872 PWs) bands (ev): -34.3717 -34.3717 -34.3170 -34.3170 -32.7303 -32.7303 -31.2289 -31.2289 -15.7478 -15.7478 -15.6140 -15.6140 -15.4157 -15.4157 -15.2499 -15.2499 -15.1173 -15.1173 -15.0863 -15.0863 -14.1570 -14.1570 -13.8588 -13.8588 -13.6543 -13.6543 -12.6628 -12.6628 -12.3658 -12.3658 -12.2703 -12.2703 -11.2549 -11.2549 -10.9904 -10.9904 -10.0646 -10.0646 -10.0393 -10.0393 -10.0004 -10.0004 -9.9296 -9.9296 -8.9721 -8.9721 -8.8807 -8.8807 0.6755 0.6755 0.9106 0.9106 2.6549 2.6549 2.7104 2.7104 2.8125 2.8125 2.8973 2.8973 3.1566 3.1566 3.1842 3.1842 3.8522 3.8522 4.0018 4.0018 4.0075 4.0075 4.0915 4.0915 4.6678 4.6678 4.8883 4.8883 5.1746 5.1746 5.2939 5.2939 5.4429 5.4429 5.5730 5.5730 6.1584 6.1584 6.2423 6.2423 6.5159 6.5159 6.6750 6.6750 6.9598 6.9598 7.1250 7.1250 8.5494 8.5494 9.5262 9.5262 9.7161 9.7161 10.2734 10.2734 10.3993 10.3993 10.9461 10.9462 11.1687 11.1688 11.5134 11.5135 11.6877 11.6877 11.9422 11.9425 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 6844 PWs) bands (ev): -34.3582 -34.3582 -34.3296 -34.3296 -32.7317 -32.7317 -31.2287 -31.2287 -15.7434 -15.7434 -15.6458 -15.6458 -15.3884 -15.3884 -15.2686 -15.2686 -15.0918 -15.0918 -15.0816 -15.0816 -14.1640 -14.1640 -13.8686 -13.8686 -13.6704 -13.6704 -12.6272 -12.6272 -12.3205 -12.3205 -12.2652 -12.2652 -11.2388 -11.2388 -11.0246 -11.0246 -10.2632 -10.2632 -10.1195 -10.1195 -9.8859 -9.8859 -9.8747 -9.8747 -8.9348 -8.9348 -8.8978 -8.8978 1.0796 1.0796 1.2811 1.2811 2.4240 2.4240 2.8079 2.8079 2.8755 2.8755 3.0255 3.0255 3.0494 3.0494 3.2835 3.2835 3.8696 3.8696 4.1254 4.1254 4.1531 4.1531 4.2873 4.2873 4.3568 4.3568 4.6984 4.6984 4.8768 4.8768 5.0523 5.0523 5.1781 5.1781 5.3609 5.3609 5.9509 5.9509 5.9812 5.9812 6.4406 6.4406 6.7288 6.7288 6.8383 6.8383 7.1495 7.1495 8.9729 8.9729 9.2022 9.2022 9.6998 9.6998 9.9185 9.9185 10.3226 10.3226 11.3425 11.3425 11.4375 11.4375 11.5290 11.5290 11.5469 11.5470 11.7981 11.7983 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2522 ( 6887 PWs) bands (ev): -34.3582 -34.3582 -34.3296 -34.3296 -32.7317 -32.7317 -31.2288 -31.2288 -15.7435 -15.7435 -15.6461 -15.6461 -15.3885 -15.3885 -15.2689 -15.2689 -15.0933 -15.0933 -15.0826 -15.0826 -14.1614 -14.1614 -13.8668 -13.8668 -13.6454 -13.6454 -12.6558 -12.6558 -12.3542 -12.3542 -12.2811 -12.2811 -11.1646 -11.1646 -11.0381 -11.0381 -10.1812 -10.1812 -10.0633 -10.0633 -9.9623 -9.9623 -9.9317 -9.9317 -8.9498 -8.9498 -8.9052 -8.9052 1.0495 1.0495 1.2696 1.2696 2.4746 2.4746 2.8501 2.8501 2.9233 2.9233 3.0507 3.0507 3.1736 3.1736 3.4389 3.4389 3.8108 3.8108 3.8312 3.8312 4.1742 4.1742 4.2849 4.2849 4.3157 4.3157 4.5970 4.5970 4.8044 4.8044 5.1231 5.1231 5.2454 5.2454 5.3949 5.3949 5.9016 5.9016 5.9929 5.9929 6.4631 6.4631 6.7155 6.7155 6.8231 6.8231 7.1404 7.1404 8.9530 8.9530 9.1597 9.1597 9.6872 9.6872 9.9467 9.9467 10.3493 10.3493 11.3373 11.3373 11.4167 11.4167 11.5744 11.5744 11.6337 11.6337 11.7938 11.7938 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 6867 PWs) bands (ev): -34.3615 -34.3615 -34.3264 -34.3264 -32.7315 -32.7315 -31.2288 -31.2288 -15.7391 -15.7391 -15.6457 -15.6457 -15.3936 -15.3936 -15.2642 -15.2642 -15.1008 -15.1008 -15.0788 -15.0788 -14.1621 -14.1621 -13.8672 -13.8672 -13.6724 -13.6724 -12.6250 -12.6250 -12.3147 -12.3147 -12.2747 -12.2747 -11.2159 -11.2159 -11.0809 -11.0809 -10.2147 -10.2147 -10.0546 -10.0546 -9.9536 -9.9536 -9.8750 -9.8750 -8.9447 -8.9447 -8.8879 -8.8879 1.0080 1.0080 1.2042 1.2042 2.5086 2.5086 2.7777 2.7777 2.8569 2.8569 2.8710 2.8710 2.9945 2.9945 3.3229 3.3229 3.8692 3.8692 4.0996 4.0996 4.1881 4.1881 4.2125 4.2125 4.4920 4.4920 4.6883 4.6883 4.9970 4.9970 5.2078 5.2078 5.3465 5.3465 5.4469 5.4469 5.7718 5.7718 5.9210 5.9210 6.5199 6.5199 6.7186 6.7186 6.8347 6.8347 7.1545 7.1545 8.9483 8.9483 9.2215 9.2215 9.4014 9.4015 10.1809 10.1809 10.8066 10.8066 11.0599 11.0599 11.2263 11.2263 11.4676 11.4676 11.4739 11.4739 11.9889 11.9890 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2522 ( 6877 PWs) bands (ev): -34.3615 -34.3615 -34.3264 -34.3264 -32.7315 -32.7315 -31.2288 -31.2288 -15.7391 -15.7391 -15.6459 -15.6459 -15.3937 -15.3937 -15.2644 -15.2644 -15.1023 -15.1023 -15.0797 -15.0797 -14.1596 -14.1596 -13.8655 -13.8655 -13.6472 -13.6472 -12.6549 -12.6549 -12.3518 -12.3518 -12.2879 -12.2879 -11.1443 -11.1443 -11.0734 -11.0734 -10.1414 -10.1414 -10.0353 -10.0353 -9.9865 -9.9865 -9.9458 -9.9458 -8.9551 -8.9551 -8.9002 -8.9002 1.0307 1.0307 1.1346 1.1346 2.5705 2.5705 2.7003 2.7003 2.9655 2.9655 3.0925 3.0925 3.1352 3.1352 3.2530 3.2530 3.8008 3.8008 3.8710 3.8710 4.1387 4.1387 4.2414 4.2414 4.4573 4.4573 4.6321 4.6321 5.0881 5.0881 5.2231 5.2231 5.2856 5.2856 5.4488 5.4488 5.8294 5.8294 5.8751 5.8751 6.5660 6.5660 6.6723 6.6723 6.8495 6.8495 7.1183 7.1183 8.9130 8.9130 9.2135 9.2135 9.3974 9.3974 10.2051 10.2051 10.8169 10.8169 11.0925 11.0925 11.2359 11.2359 11.4839 11.4839 11.5454 11.5454 11.9489 11.9489 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 6890 PWs) bands (ev): -34.3503 -34.3503 -34.3372 -34.3372 -32.7322 -32.7322 -31.2287 -31.2287 -15.7232 -15.7232 -15.6648 -15.6648 -15.3906 -15.3906 -15.2757 -15.2757 -15.0957 -15.0957 -15.0725 -15.0725 -14.1607 -14.1607 -13.8697 -13.8697 -13.6671 -13.6671 -12.6276 -12.6276 -12.3134 -12.3134 -12.2772 -12.2772 -11.1806 -11.1806 -11.0501 -11.0501 -10.3321 -10.3321 -10.0644 -10.0644 -9.9385 -9.9385 -9.8601 -9.8601 -8.9181 -8.9181 -8.9082 -8.9082 1.2929 1.2929 1.4009 1.4009 2.2202 2.2202 2.8265 2.8265 2.8792 2.8792 3.0463 3.0463 3.2801 3.2801 3.2894 3.2894 3.7476 3.7476 3.9496 3.9496 3.9959 3.9959 4.3939 4.3939 4.5651 4.5651 4.7812 4.7812 4.8656 4.8656 5.0620 5.0620 5.2549 5.2549 5.3045 5.3045 5.6011 5.6011 5.6658 5.6658 6.3913 6.3913 6.7880 6.7880 6.8534 6.8534 7.1377 7.1377 9.0046 9.0046 9.1964 9.1964 9.3830 9.3830 10.2593 10.2593 10.6304 10.6304 11.1187 11.1187 11.3839 11.3839 11.6483 11.6483 11.8506 11.8506 11.9017 11.9017 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2522 ( 6892 PWs) bands (ev): -34.3503 -34.3503 -34.3372 -34.3372 -32.7322 -32.7322 -31.2288 -31.2288 -15.7232 -15.7232 -15.6651 -15.6651 -15.3907 -15.3907 -15.2759 -15.2759 -15.0972 -15.0972 -15.0737 -15.0737 -14.1581 -14.1581 -13.8679 -13.8679 -13.6424 -13.6424 -12.6524 -12.6524 -12.3394 -12.3394 -12.2983 -12.2983 -11.1387 -11.1387 -11.0511 -11.0511 -10.2127 -10.2127 -10.0346 -10.0346 -9.9717 -9.9717 -9.9500 -9.9500 -8.9367 -8.9367 -8.9198 -8.9198 1.2644 1.2644 1.3895 1.3895 2.3494 2.3494 2.7144 2.7144 3.0326 3.0326 3.1344 3.1344 3.2488 3.2488 3.3872 3.3872 3.7638 3.7638 3.8074 3.8074 3.9288 3.9288 4.2989 4.2989 4.5887 4.5887 4.7264 4.7264 4.8487 4.8487 5.0282 5.0282 5.2832 5.2832 5.3228 5.3228 5.6078 5.6078 5.6934 5.6934 6.5995 6.5995 6.6827 6.6827 6.7749 6.7749 7.1114 7.1114 8.9757 8.9757 9.1433 9.1433 9.3156 9.3156 10.3296 10.3296 10.6659 10.6659 11.1749 11.1749 11.3811 11.3811 11.7031 11.7031 11.8224 11.8224 11.8616 11.8616 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2522 ( 6872 PWs) bands (ev): -34.3717 -34.3717 -34.3170 -34.3170 -32.7303 -32.7303 -31.2289 -31.2289 -15.7477 -15.7477 -15.6141 -15.6141 -15.4157 -15.4157 -15.2499 -15.2499 -15.1173 -15.1173 -15.0862 -15.0862 -14.1570 -14.1570 -13.8588 -13.8588 -13.6543 -13.6543 -12.6621 -12.6621 -12.3651 -12.3651 -12.2711 -12.2711 -11.2599 -11.2599 -10.9881 -10.9881 -10.0513 -10.0513 -10.0380 -10.0380 -9.9981 -9.9981 -9.9431 -9.9431 -8.9718 -8.9718 -8.8826 -8.8826 0.6887 0.6887 0.8986 0.8986 2.6215 2.6215 2.7686 2.7686 2.7955 2.7955 2.9681 2.9681 3.0467 3.0467 3.2034 3.2034 3.8859 3.8859 3.9507 3.9507 3.9543 3.9543 4.1517 4.1517 4.7042 4.7042 4.9064 4.9064 5.2042 5.2042 5.2558 5.2558 5.3698 5.3698 5.6089 5.6089 6.1679 6.1679 6.2202 6.2202 6.6097 6.6097 6.6342 6.6342 6.9481 6.9481 7.1157 7.1157 8.5552 8.5552 9.4498 9.4498 9.7603 9.7603 10.2681 10.2681 10.4383 10.4383 10.9411 10.9412 11.1365 11.1365 11.5295 11.5295 11.6464 11.6464 11.9889 11.9893 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2522 ( 6887 PWs) bands (ev): -34.3582 -34.3582 -34.3296 -34.3296 -32.7317 -32.7317 -31.2288 -31.2288 -15.7435 -15.7435 -15.6462 -15.6462 -15.3885 -15.3885 -15.2689 -15.2689 -15.0933 -15.0933 -15.0826 -15.0826 -14.1614 -14.1614 -13.8668 -13.8668 -13.6455 -13.6455 -12.6547 -12.6547 -12.3525 -12.3525 -12.2827 -12.2827 -11.1786 -11.1786 -11.0290 -11.0290 -10.1688 -10.1688 -10.0550 -10.0550 -9.9686 -9.9686 -9.9401 -9.9401 -8.9473 -8.9473 -8.9101 -8.9101 1.0930 1.0930 1.2243 1.2243 2.5657 2.5657 2.7202 2.7202 2.9783 2.9783 3.0082 3.0082 3.2867 3.2867 3.2973 3.2973 3.7716 3.7716 3.8692 3.8692 4.2030 4.2030 4.3303 4.3303 4.3474 4.3474 4.5626 4.5626 4.8383 4.8383 5.1040 5.1040 5.2325 5.2325 5.3454 5.3454 5.9130 5.9130 5.9836 5.9836 6.5979 6.5979 6.6788 6.6788 6.7719 6.7719 7.1382 7.1382 8.9423 8.9423 9.1326 9.1326 9.7117 9.7117 9.9183 9.9183 10.3723 10.3723 11.3573 11.3573 11.4414 11.4414 11.5645 11.5645 11.5775 11.5775 11.7753 11.7754 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6645 ev ! total energy = -583.79641130 Ry Harris-Foulkes estimate = -583.79641130 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -162.70856333 Ry hartree contribution = 129.26222590 Ry xc contribution = -121.48391125 Ry ewald contribution = -428.86616261 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file Ca2SiO4.save init_run : 2.16s CPU 2.43s WALL ( 1 calls) electrons : 124.44s CPU 127.08s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 1.71s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 108.03s CPU 109.99s WALL ( 20 calls) sum_band : 13.37s CPU 13.46s WALL ( 20 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 21 calls) v_h : 0.01s CPU 0.01s WALL ( 21 calls) v_xc : 0.14s CPU 0.14s WALL ( 21 calls) newd : 2.85s CPU 2.88s WALL ( 21 calls) mix_rho : 0.11s CPU 0.12s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.26s WALL ( 492 calls) cegterg : 104.42s CPU 105.39s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.98s CPU 1.97s WALL ( 240 calls) addusdens : 2.14s CPU 2.13s WALL ( 20 calls) Called by *egterg: h_psi : 48.43s CPU 49.14s WALL ( 1499 calls) s_psi : 5.69s CPU 5.62s WALL ( 1499 calls) g_psi : 0.18s CPU 0.13s WALL ( 1247 calls) cdiaghg : 38.16s CPU 38.47s WALL ( 1487 calls) cegterg:over : 4.54s CPU 4.53s WALL ( 1247 calls) cegterg:upda : 4.37s CPU 4.28s WALL ( 1247 calls) cegterg:last : 1.61s CPU 1.59s WALL ( 265 calls) cdiaghg:chol : 2.46s CPU 2.39s WALL ( 1487 calls) cdiaghg:inve : 1.75s CPU 1.81s WALL ( 1487 calls) cdiaghg:para : 3.28s CPU 3.24s WALL ( 2974 calls) Called by h_psi: h_psi:vloc : 36.18s CPU 36.78s WALL ( 1499 calls) h_psi:vnl : 12.06s CPU 12.16s WALL ( 1499 calls) add_vuspsi : 6.22s CPU 6.33s WALL ( 1499 calls) General routines calbec : 7.79s CPU 7.83s WALL ( 1739 calls) fft : 0.24s CPU 0.28s WALL ( 635 calls) ffts : 0.03s CPU 0.03s WALL ( 164 calls) fftw : 39.17s CPU 39.75s WALL ( 376772 calls) interpolate : 0.09s CPU 0.11s WALL ( 164 calls) Parallel routines fft_scatter : 13.52s CPU 13.48s WALL ( 377571 calls) PWSCF : 2m10.15s CPU 2m17.64s WALL This run was terminated on: 16:29:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=