Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:48:20 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 46 13 2616 1259 190 Max 76 47 14 2623 1284 193 Sum 2725 1675 475 94305 45767 6879 bravais-lattice index = 14 lattice parameter (alat) = 11.0654 a.u. unit-cell volume = 958.0427 (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 = 50.0000 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)= 11.065387 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 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 1229 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) Mo 14.00 95.94000 Mo( 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: 94305 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 45767 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 326, 96) NL pseudopotentials 0.55 Mb ( 163, 220) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2617) G-vector shells 0.00 Mb ( 623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.91 Mb ( 326, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.64 Mb ( 220, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 79.97904, renormalised to 80.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 70.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 total cpu time spent up to now is 13.6 secs total energy = -547.82248012 Ry Harris-Foulkes estimate = -551.25127314 Ry estimated scf accuracy < 4.38562228 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-03, avg # of iterations = 5.2 total cpu time spent up to now is 22.5 secs total energy = -546.24121349 Ry Harris-Foulkes estimate = -554.91603225 Ry estimated scf accuracy < 26.62476924 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-03, avg # of iterations = 5.1 total cpu time spent up to now is 30.0 secs total energy = -550.40764745 Ry Harris-Foulkes estimate = -550.78805294 Ry estimated scf accuracy < 1.12489119 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 3.4 total cpu time spent up to now is 35.4 secs total energy = -550.48419613 Ry Harris-Foulkes estimate = -550.55029145 Ry estimated scf accuracy < 0.19416831 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 5.4 total cpu time spent up to now is 43.7 secs total energy = -550.55965412 Ry Harris-Foulkes estimate = -550.57992831 Ry estimated scf accuracy < 0.03704112 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-05, avg # of iterations = 7.6 total cpu time spent up to now is 52.9 secs total energy = -550.56564750 Ry Harris-Foulkes estimate = -550.57371873 Ry estimated scf accuracy < 0.01962862 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 4.3 total cpu time spent up to now is 58.6 secs total energy = -550.56941779 Ry Harris-Foulkes estimate = -550.56973184 Ry estimated scf accuracy < 0.00085044 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.06E-06, avg # of iterations = 9.6 total cpu time spent up to now is 70.4 secs total energy = -550.56986020 Ry Harris-Foulkes estimate = -550.56988159 Ry estimated scf accuracy < 0.00009578 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 2.1 total cpu time spent up to now is 75.1 secs total energy = -550.56983380 Ry Harris-Foulkes estimate = -550.56986495 Ry estimated scf accuracy < 0.00006986 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-08, avg # of iterations = 4.0 total cpu time spent up to now is 81.4 secs total energy = -550.56985049 Ry Harris-Foulkes estimate = -550.56985103 Ry estimated scf accuracy < 0.00000121 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 4.3 total cpu time spent up to now is 89.6 secs total energy = -550.56985130 Ry Harris-Foulkes estimate = -550.56985131 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-11, avg # of iterations = 2.2 total cpu time spent up to now is 94.4 secs total energy = -550.56985129 Ry Harris-Foulkes estimate = -550.56985130 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-11, avg # of iterations = 4.8 total cpu time spent up to now is 100.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5769 PWs) bands (ev): -53.1265 -53.1265 -28.9740 -28.9740 -28.3441 -28.3441 -26.5050 -26.5050 -26.5050 -26.5050 -25.1657 -25.1657 -25.1419 -25.1419 -10.1300 -10.1300 -9.8155 -9.8155 -9.8155 -9.8155 -8.4971 -8.4971 -8.0087 -8.0087 -7.9844 -7.9844 -7.9844 -7.9844 -7.8986 -7.8986 -6.9371 -6.9371 -6.8832 -6.8832 -6.8832 -6.8832 -6.8751 -6.8751 -6.8751 -6.8751 -6.6515 -6.6515 -6.6515 -6.6515 4.1509 4.1509 4.1509 4.1509 4.2887 4.2887 4.3113 4.3113 4.3113 4.3113 4.8141 4.8141 6.2520 6.2520 6.3919 6.3919 6.3919 6.3919 7.4115 7.4115 7.4115 7.4115 7.4272 7.4272 8.0159 8.0159 8.1055 8.1055 8.1055 8.1055 8.4635 8.4635 8.4817 8.4817 8.4817 8.4817 10.8000 10.8000 10.8000 10.8000 10.8965 10.8965 13.1792 13.1792 13.4178 13.4178 13.4178 13.4178 14.6831 14.6831 14.6831 14.6832 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 ( 5738 PWs) bands (ev): -53.1262 -53.1262 -28.9740 -28.9740 -28.3440 -28.3440 -26.5052 -26.5052 -26.5050 -26.5050 -25.1630 -25.1630 -25.1440 -25.1440 -10.1591 -10.1591 -9.8741 -9.8741 -9.8472 -9.8472 -8.4441 -8.4441 -8.0218 -8.0218 -7.9769 -7.9769 -7.8805 -7.8805 -7.7291 -7.7291 -7.2271 -7.2271 -7.0578 -7.0578 -6.9276 -6.9276 -6.7822 -6.7822 -6.6603 -6.6603 -6.6337 -6.6337 -6.6177 -6.6177 4.2280 4.2280 4.2634 4.2634 4.2661 4.2661 4.3553 4.3553 4.3560 4.3560 5.0400 5.0400 6.0746 6.0746 6.3193 6.3193 6.3948 6.3948 7.1244 7.1244 7.1270 7.1270 7.4860 7.4860 7.6524 7.6524 7.8584 7.8584 7.9022 7.9022 8.2900 8.2900 8.3056 8.3056 8.3905 8.3905 10.9458 10.9458 11.0224 11.0224 11.1067 11.1067 13.7243 13.7243 13.8023 13.8023 13.8066 13.8066 14.8003 14.8003 14.8836 14.8836 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 ( 5720 PWs) bands (ev): -53.1262 -53.1262 -28.9741 -28.9741 -28.3438 -28.3438 -26.5057 -26.5057 -26.5050 -26.5050 -25.1567 -25.1567 -25.1495 -25.1495 -10.2085 -10.2085 -9.9606 -9.9606 -9.8952 -9.8952 -8.2684 -8.2684 -8.0906 -8.0906 -7.8557 -7.8557 -7.6271 -7.6271 -7.5843 -7.5843 -7.4714 -7.4714 -7.3208 -7.3208 -7.0831 -7.0831 -6.7367 -6.7367 -6.6077 -6.6077 -6.5617 -6.5617 -6.4800 -6.4800 4.1576 4.1576 4.3932 4.3932 4.4169 4.4169 4.4958 4.4958 4.5195 4.5195 5.5837 5.5837 5.6723 5.6723 6.2852 6.2852 6.3578 6.3578 6.7130 6.7130 6.7405 6.7405 6.8836 6.8836 7.5907 7.5907 7.6253 7.6253 7.6380 7.6380 7.9770 7.9770 7.9946 7.9946 8.2114 8.2114 11.1474 11.1474 11.3002 11.3002 11.3842 11.3842 14.6490 14.6490 14.6691 14.6691 14.6815 14.6816 14.9965 14.9965 15.0531 15.0538 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 ( 5738 PWs) bands (ev): -53.1262 -53.1262 -28.9740 -28.9740 -28.3440 -28.3440 -26.5052 -26.5052 -26.5050 -26.5050 -25.1630 -25.1630 -25.1440 -25.1440 -10.1591 -10.1591 -9.8741 -9.8741 -9.8472 -9.8472 -8.4441 -8.4441 -8.0218 -8.0218 -7.9769 -7.9769 -7.8805 -7.8805 -7.7291 -7.7291 -7.2271 -7.2271 -7.0578 -7.0578 -6.9276 -6.9276 -6.7822 -6.7822 -6.6603 -6.6603 -6.6337 -6.6337 -6.6177 -6.6177 4.2280 4.2280 4.2634 4.2634 4.2661 4.2661 4.3553 4.3553 4.3560 4.3560 5.0400 5.0400 6.0746 6.0746 6.3193 6.3193 6.3948 6.3948 7.1244 7.1244 7.1270 7.1270 7.4860 7.4860 7.6524 7.6524 7.8584 7.8584 7.9022 7.9022 8.2900 8.2900 8.3056 8.3056 8.3905 8.3905 10.9458 10.9458 11.0224 11.0224 11.1067 11.1067 13.7243 13.7243 13.8023 13.8023 13.8066 13.8066 14.8003 14.8003 14.8836 14.8836 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 ( 5746 PWs) bands (ev): -53.1263 -53.1263 -28.9740 -28.9740 -28.3439 -28.3439 -26.5053 -26.5053 -26.5050 -26.5050 -25.1623 -25.1623 -25.1445 -25.1445 -10.1581 -10.1581 -9.8787 -9.8787 -9.8326 -9.8326 -8.5731 -8.5731 -8.0156 -8.0156 -7.9774 -7.9774 -7.8059 -7.8059 -7.6462 -7.6462 -7.2762 -7.2762 -7.1701 -7.1701 -6.9754 -6.9754 -6.7473 -6.7473 -6.6395 -6.6395 -6.5719 -6.5719 -6.5324 -6.5324 4.1270 4.1270 4.1648 4.1648 4.2358 4.2358 4.4042 4.4042 4.4052 4.4052 5.1682 5.1682 6.1485 6.1485 6.3072 6.3072 6.3613 6.3613 7.1858 7.1858 7.1874 7.1874 7.2000 7.2000 7.3608 7.3608 7.9385 7.9385 7.9901 7.9901 8.1848 8.1848 8.2071 8.2071 8.4523 8.4523 10.7413 10.7413 11.2151 11.2151 11.2939 11.2939 13.8021 13.8021 13.9048 13.9048 14.0281 14.0281 14.7489 14.7490 15.0220 15.0297 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 ( 5722 PWs) bands (ev): -53.1262 -53.1262 -28.9741 -28.9741 -28.3438 -28.3438 -26.5057 -26.5057 -26.5051 -26.5051 -25.1579 -25.1579 -25.1482 -25.1482 -10.1803 -10.1803 -9.9180 -9.9180 -9.8730 -9.8730 -8.5404 -8.5404 -8.0734 -8.0734 -7.8852 -7.8852 -7.7383 -7.7383 -7.6911 -7.6911 -7.3276 -7.3276 -7.2348 -7.2348 -7.0215 -7.0215 -6.6883 -6.6883 -6.5593 -6.5593 -6.5318 -6.5318 -6.4281 -6.4281 4.0681 4.0681 4.2151 4.2151 4.2628 4.2628 4.4330 4.4330 4.4972 4.4972 5.4116 5.4116 5.9611 5.9611 6.3211 6.3211 6.4150 6.4150 6.7531 6.7531 6.8563 6.8563 7.1639 7.1639 7.3547 7.3547 7.6326 7.6326 7.7630 7.7630 7.8662 7.8662 7.9293 7.9293 8.3239 8.3239 10.9025 10.9025 11.4441 11.4441 11.5381 11.5381 14.5115 14.5115 14.5305 14.5305 14.8748 14.8748 14.9098 14.9098 15.2876 15.2876 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 ( 5723 PWs) bands (ev): -53.1262 -53.1262 -28.9741 -28.9741 -28.3437 -28.3437 -26.5058 -26.5058 -26.5052 -26.5052 -25.1538 -25.1538 -25.1520 -25.1520 -10.1998 -10.1998 -9.9529 -9.9529 -9.8840 -9.8840 -8.3450 -8.3450 -8.2482 -8.2482 -7.8551 -7.8551 -7.7219 -7.7219 -7.5714 -7.5714 -7.4732 -7.4732 -7.2063 -7.2063 -7.0606 -7.0606 -6.6311 -6.6311 -6.5941 -6.5941 -6.4848 -6.4848 -6.4332 -6.4332 4.1571 4.1571 4.1918 4.1918 4.3521 4.3521 4.4441 4.4441 4.5091 4.5091 5.5719 5.5719 5.8127 5.8127 6.2673 6.2673 6.3854 6.3854 6.7144 6.7144 6.8049 6.8049 6.9830 6.9830 7.3610 7.3610 7.5133 7.5133 7.5801 7.5801 7.8255 7.8255 7.9530 7.9530 8.1020 8.1020 11.2022 11.2022 11.3819 11.3819 11.5282 11.5282 14.8708 14.8708 15.1239 15.1239 15.1946 15.1946 15.2129 15.2129 15.2683 15.2683 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 ( 5723 PWs) bands (ev): -53.1262 -53.1262 -28.9741 -28.9741 -28.3438 -28.3438 -26.5055 -26.5055 -26.5051 -26.5051 -25.1594 -25.1594 -25.1470 -25.1470 -10.1858 -10.1858 -9.9285 -9.9285 -9.8596 -9.8596 -8.4713 -8.4713 -8.0587 -8.0587 -7.8918 -7.8918 -7.7452 -7.7452 -7.5207 -7.5207 -7.4745 -7.4745 -7.2107 -7.2107 -7.0392 -7.0392 -6.6789 -6.6789 -6.6369 -6.6369 -6.5801 -6.5801 -6.4718 -6.4718 4.1579 4.1579 4.2010 4.2010 4.3811 4.3811 4.3933 4.3933 4.4744 4.4744 5.4119 5.4119 5.9003 5.9003 6.2727 6.2727 6.3917 6.3917 6.7336 6.7336 7.0179 7.0179 7.2375 7.2375 7.3818 7.3818 7.6300 7.6300 7.8069 7.8069 8.0530 8.0530 8.1146 8.1146 8.2568 8.2568 11.0943 11.0943 11.2422 11.2422 11.3338 11.3338 14.2894 14.2894 14.3872 14.3872 14.3966 14.3966 14.9557 14.9557 15.1242 15.1242 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 ( 5720 PWs) bands (ev): -53.1262 -53.1262 -28.9741 -28.9741 -28.3438 -28.3438 -26.5057 -26.5057 -26.5050 -26.5050 -25.1567 -25.1567 -25.1495 -25.1495 -10.2085 -10.2085 -9.9606 -9.9606 -9.8952 -9.8952 -8.2684 -8.2684 -8.0906 -8.0906 -7.8557 -7.8557 -7.6271 -7.6271 -7.5843 -7.5843 -7.4714 -7.4714 -7.3208 -7.3208 -7.0831 -7.0831 -6.7367 -6.7367 -6.6077 -6.6077 -6.5617 -6.5617 -6.4800 -6.4800 4.1576 4.1576 4.3932 4.3932 4.4169 4.4169 4.4958 4.4958 4.5195 4.5195 5.5837 5.5837 5.6723 5.6723 6.2852 6.2852 6.3578 6.3578 6.7130 6.7130 6.7405 6.7405 6.8836 6.8836 7.5907 7.5907 7.6253 7.6253 7.6380 7.6380 7.9770 7.9770 7.9946 7.9946 8.2114 8.2114 11.1474 11.1474 11.3002 11.3002 11.3842 11.3842 14.6490 14.6490 14.6691 14.6691 14.6815 14.6816 14.9965 14.9966 15.0529 15.0532 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 ( 5722 PWs) bands (ev): -53.1262 -53.1262 -28.9741 -28.9741 -28.3438 -28.3438 -26.5057 -26.5057 -26.5051 -26.5051 -25.1579 -25.1579 -25.1482 -25.1482 -10.1803 -10.1803 -9.9180 -9.9180 -9.8730 -9.8730 -8.5404 -8.5404 -8.0734 -8.0734 -7.8852 -7.8852 -7.7383 -7.7383 -7.6911 -7.6911 -7.3276 -7.3276 -7.2348 -7.2348 -7.0215 -7.0215 -6.6883 -6.6883 -6.5593 -6.5593 -6.5318 -6.5318 -6.4281 -6.4281 4.0681 4.0681 4.2151 4.2151 4.2628 4.2628 4.4330 4.4330 4.4972 4.4972 5.4116 5.4116 5.9611 5.9611 6.3211 6.3211 6.4150 6.4150 6.7531 6.7531 6.8563 6.8563 7.1639 7.1639 7.3547 7.3547 7.6326 7.6326 7.7630 7.7630 7.8662 7.8662 7.9293 7.9293 8.3239 8.3239 10.9025 10.9025 11.4441 11.4441 11.5381 11.5381 14.5115 14.5115 14.5305 14.5305 14.8748 14.8748 14.9098 14.9098 15.2876 15.2876 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 ( 5698 PWs) bands (ev): -53.1260 -53.1260 -28.9740 -28.9740 -28.3437 -28.3437 -26.5060 -26.5060 -26.5051 -26.5051 -25.1569 -25.1569 -25.1487 -25.1487 -10.1499 -10.1499 -9.8619 -9.8619 -9.8602 -9.8602 -8.7757 -8.7757 -8.0294 -8.0294 -7.9951 -7.9951 -7.9660 -7.9660 -7.6938 -7.6938 -7.3537 -7.3537 -6.9681 -6.9681 -6.9647 -6.9647 -6.7212 -6.7212 -6.4896 -6.4896 -6.4169 -6.4169 -6.3157 -6.3157 3.8712 3.8712 3.8979 3.8979 4.1557 4.1557 4.5565 4.5565 4.5871 4.5871 5.2421 5.2421 6.2380 6.2380 6.3062 6.3062 6.3429 6.3429 6.8699 6.8699 7.0016 7.0016 7.0021 7.0021 7.2498 7.2498 7.5121 7.5121 7.5243 7.5243 7.8930 7.8930 7.9600 7.9600 8.4147 8.4147 10.6248 10.6248 11.7002 11.7002 11.7922 11.7922 14.6209 14.6209 14.7100 14.7100 14.7380 14.7380 15.5517 15.5517 15.6670 15.6708 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 ( 5738 PWs) bands (ev): -53.1263 -53.1263 -28.9741 -28.9741 -28.3436 -28.3436 -26.5061 -26.5061 -26.5052 -26.5052 -25.1548 -25.1548 -25.1508 -25.1508 -10.1644 -10.1644 -9.9040 -9.9040 -9.8535 -9.8535 -8.6460 -8.6460 -8.2570 -8.2570 -7.9422 -7.9422 -7.8482 -7.8482 -7.6971 -7.6971 -7.3899 -7.3899 -7.0090 -7.0090 -6.9447 -6.9447 -6.6215 -6.6215 -6.4954 -6.4954 -6.4329 -6.4329 -6.3385 -6.3385 3.8823 3.8823 3.9525 3.9525 4.2647 4.2647 4.4803 4.4803 4.5703 4.5703 5.2994 5.2994 6.1582 6.1582 6.2032 6.2032 6.3710 6.3710 6.7555 6.7555 6.9700 6.9700 7.0809 7.0809 7.4026 7.4026 7.5433 7.5433 7.5712 7.5712 7.5894 7.5894 7.7634 7.7634 8.3030 8.3030 10.8462 10.8462 11.6548 11.6548 11.7624 11.7624 14.8195 14.8195 15.0198 15.0198 15.0348 15.0348 15.5573 15.5573 15.5816 15.5816 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 ( 5723 PWs) bands (ev): -53.1262 -53.1262 -28.9741 -28.9741 -28.3437 -28.3437 -26.5058 -26.5058 -26.5052 -26.5052 -25.1538 -25.1538 -25.1520 -25.1520 -10.1998 -10.1998 -9.9529 -9.9529 -9.8840 -9.8840 -8.3450 -8.3450 -8.2482 -8.2482 -7.8551 -7.8551 -7.7219 -7.7219 -7.5714 -7.5714 -7.4732 -7.4732 -7.2063 -7.2063 -7.0606 -7.0606 -6.6311 -6.6311 -6.5941 -6.5941 -6.4848 -6.4848 -6.4332 -6.4332 4.1571 4.1571 4.1918 4.1918 4.3521 4.3521 4.4441 4.4441 4.5091 4.5091 5.5719 5.5719 5.8127 5.8127 6.2673 6.2673 6.3854 6.3854 6.7144 6.7144 6.8049 6.8049 6.9830 6.9830 7.3610 7.3610 7.5134 7.5134 7.5801 7.5801 7.8255 7.8255 7.9530 7.9530 8.1020 8.1020 11.2022 11.2022 11.3819 11.3819 11.5282 11.5282 14.8708 14.8708 15.1239 15.1239 15.1946 15.1946 15.2129 15.2129 15.2683 15.2683 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 ( 5722 PWs) bands (ev): -53.1262 -53.1262 -28.9741 -28.9741 -28.3438 -28.3438 -26.5057 -26.5057 -26.5051 -26.5051 -25.1579 -25.1579 -25.1482 -25.1482 -10.1803 -10.1803 -9.9180 -9.9180 -9.8730 -9.8730 -8.5404 -8.5404 -8.0734 -8.0734 -7.8852 -7.8852 -7.7383 -7.7383 -7.6911 -7.6911 -7.3276 -7.3276 -7.2348 -7.2348 -7.0215 -7.0215 -6.6883 -6.6883 -6.5593 -6.5593 -6.5318 -6.5318 -6.4281 -6.4281 4.0681 4.0681 4.2151 4.2151 4.2628 4.2628 4.4330 4.4330 4.4972 4.4972 5.4116 5.4116 5.9611 5.9611 6.3211 6.3211 6.4150 6.4150 6.7531 6.7531 6.8563 6.8563 7.1639 7.1639 7.3547 7.3547 7.6326 7.6326 7.7630 7.7630 7.8662 7.8662 7.9293 7.9293 8.3239 8.3239 10.9025 10.9025 11.4441 11.4441 11.5381 11.5381 14.5115 14.5115 14.5305 14.5305 14.8748 14.8748 14.9098 14.9098 15.2876 15.2876 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 ( 5723 PWs) bands (ev): -53.1262 -53.1262 -28.9741 -28.9741 -28.3438 -28.3438 -26.5055 -26.5055 -26.5051 -26.5051 -25.1594 -25.1594 -25.1470 -25.1470 -10.1858 -10.1858 -9.9285 -9.9285 -9.8596 -9.8596 -8.4713 -8.4713 -8.0587 -8.0587 -7.8918 -7.8918 -7.7452 -7.7452 -7.5207 -7.5207 -7.4745 -7.4745 -7.2107 -7.2107 -7.0392 -7.0392 -6.6789 -6.6789 -6.6369 -6.6369 -6.5801 -6.5801 -6.4718 -6.4718 4.1579 4.1579 4.2010 4.2010 4.3811 4.3811 4.3933 4.3933 4.4744 4.4744 5.4119 5.4119 5.9003 5.9003 6.2727 6.2727 6.3917 6.3917 6.7336 6.7336 7.0179 7.0179 7.2375 7.2375 7.3818 7.3818 7.6300 7.6300 7.8069 7.8069 8.0530 8.0530 8.1146 8.1146 8.2568 8.2568 11.0943 11.0943 11.2422 11.2422 11.3338 11.3338 14.2894 14.2894 14.3872 14.3872 14.3966 14.3966 14.9557 14.9557 15.1242 15.1242 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 ( 5700 PWs) bands (ev): -53.1260 -53.1260 -28.9741 -28.9741 -28.3437 -28.3437 -26.5058 -26.5058 -26.5052 -26.5052 -25.1546 -25.1546 -25.1510 -25.1510 -10.1808 -10.1808 -9.9258 -9.9258 -9.8593 -9.8593 -8.5416 -8.5416 -8.2739 -8.2739 -7.8584 -7.8584 -7.8308 -7.8308 -7.6365 -7.6365 -7.4363 -7.4363 -7.0631 -7.0631 -7.0115 -7.0115 -6.6008 -6.6008 -6.5360 -6.5360 -6.4529 -6.4529 -6.3814 -6.3814 3.9609 3.9609 4.0932 4.0932 4.3185 4.3185 4.3669 4.3669 4.5680 4.5680 5.4229 5.4229 6.0362 6.0362 6.2488 6.2488 6.3416 6.3416 6.8046 6.8046 6.8732 6.8732 7.1283 7.1283 7.3146 7.3146 7.4903 7.4903 7.5030 7.5030 7.7157 7.7157 7.9068 7.9068 8.1800 8.1800 11.0749 11.0749 11.4071 11.4071 11.7409 11.7409 14.9523 14.9523 15.0510 15.0510 15.1464 15.1464 15.3950 15.3950 15.4158 15.4158 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 ( 5723 PWs) bands (ev): -53.1262 -53.1262 -28.9741 -28.9741 -28.3437 -28.3437 -26.5058 -26.5058 -26.5052 -26.5052 -25.1538 -25.1538 -25.1520 -25.1520 -10.1998 -10.1998 -9.9529 -9.9529 -9.8840 -9.8840 -8.3450 -8.3450 -8.2482 -8.2482 -7.8551 -7.8551 -7.7219 -7.7219 -7.5714 -7.5714 -7.4732 -7.4732 -7.2063 -7.2063 -7.0606 -7.0606 -6.6311 -6.6311 -6.5941 -6.5941 -6.4848 -6.4848 -6.4332 -6.4332 4.1571 4.1571 4.1918 4.1918 4.3521 4.3521 4.4441 4.4441 4.5091 4.5091 5.5719 5.5719 5.8127 5.8127 6.2673 6.2673 6.3854 6.3854 6.7144 6.7144 6.8049 6.8049 6.9830 6.9830 7.3610 7.3610 7.5134 7.5134 7.5801 7.5801 7.8255 7.8255 7.9530 7.9530 8.1020 8.1020 11.2022 11.2022 11.3819 11.3819 11.5282 11.5282 14.8708 14.8708 15.1239 15.1239 15.1946 15.1946 15.2129 15.2129 15.2683 15.2683 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 ( 5700 PWs) bands (ev): -53.1260 -53.1260 -28.9741 -28.9741 -28.3437 -28.3437 -26.5058 -26.5058 -26.5052 -26.5052 -25.1546 -25.1546 -25.1510 -25.1510 -10.1808 -10.1808 -9.9258 -9.9258 -9.8593 -9.8593 -8.5416 -8.5416 -8.2739 -8.2739 -7.8584 -7.8584 -7.8308 -7.8308 -7.6365 -7.6365 -7.4363 -7.4363 -7.0631 -7.0631 -7.0115 -7.0115 -6.6008 -6.6008 -6.5360 -6.5360 -6.4529 -6.4529 -6.3814 -6.3814 3.9609 3.9609 4.0932 4.0932 4.3185 4.3185 4.3669 4.3669 4.5680 4.5680 5.4229 5.4229 6.0362 6.0362 6.2488 6.2488 6.3416 6.3416 6.8046 6.8046 6.8732 6.8732 7.1283 7.1283 7.3146 7.3146 7.4903 7.4903 7.5030 7.5030 7.7157 7.7157 7.9068 7.9068 8.1800 8.1800 11.0749 11.0749 11.4071 11.4071 11.7409 11.7409 14.9523 14.9523 15.0510 15.0510 15.1464 15.1464 15.3950 15.3950 15.4158 15.4159 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 ( 5738 PWs) bands (ev): -53.1263 -53.1263 -28.9741 -28.9741 -28.3436 -28.3436 -26.5061 -26.5061 -26.5052 -26.5052 -25.1548 -25.1548 -25.1508 -25.1508 -10.1644 -10.1644 -9.9040 -9.9040 -9.8535 -9.8535 -8.6460 -8.6460 -8.2570 -8.2570 -7.9422 -7.9422 -7.8482 -7.8482 -7.6971 -7.6971 -7.3899 -7.3899 -7.0090 -7.0090 -6.9447 -6.9447 -6.6215 -6.6215 -6.4954 -6.4954 -6.4329 -6.4329 -6.3385 -6.3385 3.8823 3.8823 3.9525 3.9525 4.2647 4.2647 4.4803 4.4803 4.5703 4.5703 5.2994 5.2994 6.1582 6.1582 6.2032 6.2032 6.3710 6.3710 6.7555 6.7555 6.9700 6.9700 7.0809 7.0809 7.4026 7.4026 7.5433 7.5433 7.5712 7.5712 7.5894 7.5894 7.7634 7.7634 8.3030 8.3030 10.8462 10.8462 11.6548 11.6548 11.7624 11.7624 14.8195 14.8195 15.0198 15.0198 15.0348 15.0348 15.5573 15.5573 15.5816 15.5816 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 9.2432 ev ! total energy = -550.56985130 Ry Harris-Foulkes estimate = -550.56985130 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.42323775 Ry hartree contribution = 127.45389490 Ry xc contribution = -113.52698383 Ry ewald contribution = -393.07352462 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Sr2CaMoO6.save init_run : 2.30s CPU 2.69s WALL ( 1 calls) electrons : 92.67s CPU 94.55s WALL ( 1 calls) Called by init_run: wfcinit : 1.79s CPU 1.93s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 80.22s CPU 81.65s WALL ( 13 calls) sum_band : 10.75s CPU 10.84s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.08s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.07s WALL ( 14 calls) newd : 1.61s CPU 1.64s WALL ( 14 calls) mix_rho : 0.07s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 513 calls) cegterg : 78.08s CPU 78.96s WALL ( 247 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.35s WALL ( 247 calls) addusdens : 1.33s CPU 1.34s WALL ( 13 calls) Called by *egterg: h_psi : 42.45s CPU 42.98s WALL ( 1526 calls) s_psi : 2.92s CPU 2.91s WALL ( 1526 calls) g_psi : 0.10s CPU 0.08s WALL ( 1260 calls) cdiaghg : 25.98s CPU 26.21s WALL ( 1507 calls) cegterg:over : 2.85s CPU 2.93s WALL ( 1260 calls) cegterg:upda : 2.75s CPU 2.77s WALL ( 1260 calls) cegterg:last : 0.67s CPU 0.72s WALL ( 247 calls) cdiaghg:chol : 1.69s CPU 1.58s WALL ( 1507 calls) cdiaghg:inve : 1.18s CPU 1.17s WALL ( 1507 calls) cdiaghg:para : 1.95s CPU 2.09s WALL ( 3014 calls) Called by h_psi: h_psi:vloc : 35.91s CPU 36.44s WALL ( 1526 calls) h_psi:vnl : 6.36s CPU 6.39s WALL ( 1526 calls) add_vuspsi : 3.33s CPU 3.36s WALL ( 1526 calls) General routines calbec : 4.05s CPU 4.07s WALL ( 1773 calls) fft : 0.14s CPU 0.16s WALL ( 418 calls) ffts : 0.03s CPU 0.03s WALL ( 108 calls) fftw : 39.64s CPU 40.25s WALL ( 314736 calls) interpolate : 0.08s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 12.40s CPU 12.52s WALL ( 315262 calls) PWSCF : 1m39.76s CPU 1m44.77s WALL This run was terminated on: 16:50: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=