Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 5:36 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 77 47 13 2691 1301 196 Max 78 48 14 2695 1320 200 Sum 2773 1723 499 96905 47183 7119 bravais-lattice index = 14 lattice parameter (alat) = 11.1643 a.u. unit-cell volume = 983.9565 (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)= 11.164269 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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. # 4 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ba 10.00 137.32700 Ba( 1.00) Mo 14.00 95.94000 Mo( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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: 96905 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 47183 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 326, 96) NL pseudopotentials 0.55 Mb ( 163, 222) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2693) G-vector shells 0.00 Mb ( 596) 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 0.65 Mb ( 222, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.96016, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 77.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.1 total cpu time spent up to now is 14.1 secs total energy = -532.94473280 Ry Harris-Foulkes estimate = -536.45794998 Ry estimated scf accuracy < 4.45252045 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-03, avg # of iterations = 4.8 total cpu time spent up to now is 23.4 secs total energy = -531.32635781 Ry Harris-Foulkes estimate = -540.48238309 Ry estimated scf accuracy < 28.39654107 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-03, avg # of iterations = 4.8 total cpu time spent up to now is 31.3 secs total energy = -535.64769589 Ry Harris-Foulkes estimate = -536.00846529 Ry estimated scf accuracy < 1.09247216 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 3.1 total cpu time spent up to now is 36.7 secs total energy = -535.69664085 Ry Harris-Foulkes estimate = -535.76142053 Ry estimated scf accuracy < 0.20117598 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 5.8 total cpu time spent up to now is 45.9 secs total energy = -535.77300279 Ry Harris-Foulkes estimate = -535.79308584 Ry estimated scf accuracy < 0.03837645 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-05, avg # of iterations = 7.6 total cpu time spent up to now is 55.5 secs total energy = -535.77924837 Ry Harris-Foulkes estimate = -535.78681454 Ry estimated scf accuracy < 0.01983619 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 6.1 total cpu time spent up to now is 62.1 secs total energy = -535.78234608 Ry Harris-Foulkes estimate = -535.78292476 Ry estimated scf accuracy < 0.00126021 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 8.5 total cpu time spent up to now is 73.8 secs total energy = -535.78298848 Ry Harris-Foulkes estimate = -535.78302695 Ry estimated scf accuracy < 0.00016770 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 1.6 total cpu time spent up to now is 79.1 secs total energy = -535.78294593 Ry Harris-Foulkes estimate = -535.78299697 Ry estimated scf accuracy < 0.00011326 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 3.7 total cpu time spent up to now is 85.8 secs total energy = -535.78297448 Ry Harris-Foulkes estimate = -535.78297624 Ry estimated scf accuracy < 0.00000531 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-09, avg # of iterations = 4.4 total cpu time spent up to now is 92.3 secs total energy = -535.78297553 Ry Harris-Foulkes estimate = -535.78297569 Ry estimated scf accuracy < 0.00000038 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-10, avg # of iterations = 4.0 total cpu time spent up to now is 100.6 secs total energy = -535.78297570 Ry Harris-Foulkes estimate = -535.78297587 Ry estimated scf accuracy < 0.00000046 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-10, avg # of iterations = 2.5 total cpu time spent up to now is 105.7 secs total energy = -535.78297569 Ry Harris-Foulkes estimate = -535.78297573 Ry estimated scf accuracy < 0.00000009 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 4.3 total cpu time spent up to now is 113.4 secs total energy = -535.78297575 Ry Harris-Foulkes estimate = -535.78297576 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-11, avg # of iterations = 1.0 total cpu time spent up to now is 118.0 secs total energy = -535.78297575 Ry Harris-Foulkes estimate = -535.78297575 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 3.5 total cpu time spent up to now is 124.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5961 PWs) bands (ev): -52.1656 -52.1656 -27.9927 -27.9927 -27.6353 -27.6353 -25.5171 -25.5171 -25.5171 -25.5171 -16.0741 -16.0741 -15.9415 -15.9415 -9.3519 -9.3519 -9.0297 -9.0297 -9.0297 -9.0297 -7.3833 -7.3833 -6.9823 -6.9823 -6.9823 -6.9823 -6.0759 -6.0759 -5.9332 -5.9332 -5.9332 -5.9332 -2.9655 -2.9655 -2.5902 -2.5902 -1.1473 -1.1473 -1.1473 -1.1473 -0.5916 -0.5916 -0.5916 -0.5916 5.1750 5.1750 5.1750 5.1750 5.7408 5.7408 5.7889 5.7889 6.0317 6.0317 6.0317 6.0317 7.4008 7.4008 7.6511 7.6511 7.6511 7.6511 8.2958 8.2958 8.2958 8.2958 8.3111 8.3111 8.9817 8.9817 9.0875 9.0875 9.0875 9.0875 9.3411 9.3411 9.3590 9.3590 9.3590 9.3590 11.8444 11.8444 11.8444 11.8444 11.8856 11.8856 14.0055 14.0055 14.0055 14.0055 15.4544 15.4544 15.5003 15.5003 15.5003 15.5691 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 ( 5892 PWs) bands (ev): -52.1653 -52.1653 -27.9926 -27.9926 -27.6352 -27.6352 -25.5170 -25.5170 -25.5170 -25.5170 -16.0594 -16.0594 -15.9523 -15.9523 -9.3694 -9.3694 -9.0632 -9.0632 -9.0507 -9.0507 -7.2963 -7.2963 -6.8960 -6.8960 -6.8831 -6.8831 -6.1939 -6.1939 -6.0764 -6.0764 -6.0334 -6.0334 -2.8604 -2.8604 -2.5682 -2.5682 -1.0563 -1.0563 -0.9663 -0.9663 -0.6024 -0.6024 -0.5359 -0.5359 5.2790 5.2790 5.2830 5.2830 5.6692 5.6692 5.8569 5.8569 5.9614 5.9614 5.9862 5.9862 7.2106 7.2106 7.4903 7.4903 7.6051 7.6051 8.0534 8.0534 8.0641 8.0641 8.3709 8.3709 8.6573 8.6573 8.8439 8.8439 8.9018 8.9018 9.1815 9.1815 9.2045 9.2045 9.2670 9.2670 11.9368 11.9368 12.0050 12.0050 12.0548 12.0548 14.4661 14.4661 14.4730 14.4730 15.6176 15.6176 15.7281 15.7281 15.7837 15.7837 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 ( 5882 PWs) bands (ev): -52.1652 -52.1652 -27.9927 -27.9927 -27.6351 -27.6351 -25.5171 -25.5171 -25.5170 -25.5170 -16.0232 -16.0232 -15.9821 -15.9821 -9.3988 -9.3988 -9.1171 -9.1171 -9.0832 -9.0832 -7.0522 -7.0522 -6.6787 -6.6787 -6.6396 -6.6396 -6.5170 -6.5170 -6.3468 -6.3468 -6.2794 -6.2794 -2.6717 -2.6717 -2.5602 -2.5602 -0.8573 -0.8573 -0.6695 -0.6695 -0.6187 -0.6187 -0.4688 -0.4688 5.3389 5.3389 5.4720 5.4720 5.4721 5.4721 5.7511 5.7511 5.8412 5.8412 6.4968 6.4968 6.7046 6.7046 7.3894 7.3894 7.5028 7.5028 7.7176 7.7176 7.7728 7.7728 7.9443 7.9443 8.5259 8.5259 8.5905 8.5905 8.6554 8.6554 8.9010 8.9010 8.9334 8.9334 9.0846 9.0846 12.1141 12.1141 12.2077 12.2077 12.2763 12.2763 15.4466 15.4466 15.5074 15.5074 15.9198 15.9198 15.9865 15.9865 16.1192 16.1192 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 ( 5892 PWs) bands (ev): -52.1653 -52.1653 -27.9926 -27.9926 -27.6352 -27.6352 -25.5170 -25.5170 -25.5170 -25.5170 -16.0594 -16.0594 -15.9523 -15.9523 -9.3694 -9.3694 -9.0632 -9.0632 -9.0507 -9.0507 -7.2963 -7.2963 -6.8960 -6.8960 -6.8831 -6.8831 -6.1939 -6.1939 -6.0764 -6.0764 -6.0334 -6.0334 -2.8604 -2.8604 -2.5682 -2.5682 -1.0563 -1.0563 -0.9663 -0.9663 -0.6024 -0.6024 -0.5359 -0.5359 5.2790 5.2790 5.2830 5.2830 5.6692 5.6692 5.8569 5.8569 5.9614 5.9614 5.9862 5.9862 7.2106 7.2106 7.4903 7.4903 7.6051 7.6051 8.0534 8.0534 8.0641 8.0641 8.3709 8.3709 8.6573 8.6573 8.8439 8.8439 8.9018 8.9018 9.1815 9.1815 9.2045 9.2045 9.2670 9.2670 11.9368 11.9368 12.0050 12.0050 12.0548 12.0548 14.4661 14.4661 14.4730 14.4730 15.6176 15.6176 15.7281 15.7281 15.7837 15.7837 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 ( 5894 PWs) bands (ev): -52.1653 -52.1653 -27.9926 -27.9926 -27.6352 -27.6352 -25.5171 -25.5171 -25.5170 -25.5170 -16.0560 -16.0560 -15.9542 -15.9542 -9.3677 -9.3677 -9.0698 -9.0698 -9.0370 -9.0370 -7.3832 -7.3832 -6.9752 -6.9752 -6.6984 -6.6984 -6.3466 -6.3466 -6.0468 -6.0468 -5.9743 -5.9743 -2.8248 -2.8248 -2.5579 -2.5579 -0.9997 -0.9997 -0.9382 -0.9382 -0.5647 -0.5647 -0.5516 -0.5516 5.1750 5.1750 5.2549 5.2549 5.6226 5.6226 5.8530 5.8530 5.9123 5.9123 6.0954 6.0954 7.2513 7.2513 7.4585 7.4585 7.5293 7.5293 8.0521 8.0521 8.1704 8.1704 8.1724 8.1724 8.4222 8.4222 8.9054 8.9054 8.9350 8.9350 9.0910 9.0910 9.1270 9.1270 9.3304 9.3304 11.7216 11.7216 12.1673 12.1673 12.2229 12.2229 14.5574 14.5574 14.6296 14.6296 15.5593 15.5593 15.9094 15.9094 15.9400 15.9400 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 ( 5864 PWs) bands (ev): -52.1651 -52.1651 -27.9926 -27.9926 -27.6351 -27.6351 -25.5171 -25.5171 -25.5170 -25.5170 -16.0310 -16.0310 -15.9735 -15.9735 -9.3800 -9.3800 -9.0887 -9.0887 -9.0634 -9.0634 -7.3155 -7.3155 -6.8761 -6.8761 -6.7650 -6.7650 -6.3304 -6.3304 -6.1709 -6.1709 -6.1004 -6.1004 -2.6696 -2.6696 -2.5342 -2.5342 -0.8374 -0.8374 -0.6669 -0.6669 -0.5889 -0.5889 -0.4860 -0.4860 5.2308 5.2308 5.2778 5.2778 5.3608 5.3608 5.7125 5.7125 5.7862 5.7862 6.3452 6.3452 7.0101 7.0101 7.3628 7.3628 7.5049 7.5049 7.7618 7.7618 7.9264 7.9264 8.1716 8.1716 8.3081 8.3081 8.6313 8.6313 8.7334 8.7334 8.8184 8.8184 8.8681 8.8681 9.2088 9.2088 11.8250 11.8250 12.3359 12.3359 12.4139 12.4139 15.2772 15.2772 15.5162 15.5162 15.7832 15.7832 16.1907 16.1907 16.2608 16.2608 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 ( 5866 PWs) bands (ev): -52.1651 -52.1651 -27.9927 -27.9927 -27.6351 -27.6351 -25.5171 -25.5171 -25.5170 -25.5170 -16.0056 -16.0056 -15.9968 -15.9968 -9.3915 -9.3915 -9.1115 -9.1115 -9.0705 -9.0705 -7.1798 -7.1798 -6.9108 -6.9108 -6.6409 -6.6409 -6.4187 -6.4187 -6.3389 -6.3389 -6.1086 -6.1086 -2.5861 -2.5861 -2.5518 -2.5518 -0.7210 -0.7210 -0.6549 -0.6549 -0.5267 -0.5267 -0.4890 -0.4890 5.1862 5.1862 5.3192 5.3192 5.4703 5.4703 5.5815 5.5815 5.7521 5.7521 6.4848 6.4848 6.8312 6.8312 7.3552 7.3552 7.4458 7.4458 7.7395 7.7395 7.7922 7.7922 8.0443 8.0443 8.3786 8.3786 8.5051 8.5051 8.5578 8.5578 8.7855 8.7855 8.8546 8.8546 9.0197 9.0197 12.1077 12.1077 12.2627 12.2627 12.3856 12.3856 15.7521 15.7521 16.0848 16.0848 16.1672 16.1672 16.2707 16.2707 16.2906 16.2906 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 ( 5887 PWs) bands (ev): -52.1652 -52.1652 -27.9927 -27.9927 -27.6352 -27.6352 -25.5171 -25.5171 -25.5170 -25.5170 -16.0391 -16.0391 -15.9678 -15.9678 -9.3843 -9.3843 -9.0996 -9.0996 -9.0552 -9.0552 -7.2873 -7.2873 -6.7726 -6.7726 -6.6693 -6.6693 -6.4578 -6.4578 -6.2936 -6.2936 -6.0143 -6.0143 -2.7302 -2.7302 -2.5450 -2.5450 -0.9103 -0.9103 -0.7574 -0.7574 -0.5953 -0.5953 -0.5009 -0.5009 5.1820 5.1820 5.4679 5.4679 5.5110 5.5110 5.7119 5.7119 5.8410 5.8410 6.3355 6.3355 6.9763 6.9763 7.3844 7.3844 7.5098 7.5098 7.7687 7.7687 7.9946 7.9946 8.2432 8.2432 8.3128 8.3128 8.6279 8.6279 8.7993 8.7993 8.9895 8.9895 9.0303 9.0303 9.1324 9.1324 12.0257 12.0257 12.1628 12.1628 12.2417 12.2417 15.0171 15.0171 15.2335 15.2335 15.7829 15.7829 16.0720 16.0720 16.1896 16.1896 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 ( 5882 PWs) bands (ev): -52.1652 -52.1652 -27.9927 -27.9927 -27.6351 -27.6351 -25.5171 -25.5171 -25.5170 -25.5170 -16.0232 -16.0232 -15.9821 -15.9821 -9.3988 -9.3988 -9.1171 -9.1171 -9.0832 -9.0832 -7.0522 -7.0522 -6.6787 -6.6787 -6.6396 -6.6396 -6.5170 -6.5170 -6.3468 -6.3468 -6.2794 -6.2794 -2.6717 -2.6717 -2.5602 -2.5602 -0.8573 -0.8573 -0.6695 -0.6695 -0.6187 -0.6187 -0.4688 -0.4688 5.3389 5.3389 5.4720 5.4720 5.4721 5.4721 5.7511 5.7511 5.8412 5.8412 6.4968 6.4968 6.7046 6.7046 7.3894 7.3894 7.5028 7.5028 7.7176 7.7176 7.7728 7.7728 7.9443 7.9443 8.5259 8.5259 8.5905 8.5905 8.6554 8.6554 8.9010 8.9010 8.9334 8.9334 9.0846 9.0846 12.1141 12.1141 12.2077 12.2077 12.2763 12.2763 15.4466 15.4466 15.5074 15.5074 15.9198 15.9198 15.9865 15.9865 16.1192 16.1192 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 ( 5864 PWs) bands (ev): -52.1651 -52.1651 -27.9926 -27.9926 -27.6351 -27.6351 -25.5171 -25.5171 -25.5170 -25.5170 -16.0310 -16.0310 -15.9735 -15.9735 -9.3800 -9.3800 -9.0887 -9.0887 -9.0634 -9.0634 -7.3155 -7.3155 -6.8761 -6.8761 -6.7650 -6.7650 -6.3304 -6.3304 -6.1709 -6.1709 -6.1004 -6.1004 -2.6696 -2.6696 -2.5342 -2.5342 -0.8374 -0.8374 -0.6669 -0.6669 -0.5889 -0.5889 -0.4860 -0.4860 5.2308 5.2308 5.2778 5.2778 5.3608 5.3608 5.7125 5.7125 5.7862 5.7862 6.3452 6.3452 7.0101 7.0101 7.3628 7.3628 7.5049 7.5049 7.7618 7.7618 7.9264 7.9264 8.1716 8.1716 8.3081 8.3081 8.6313 8.6313 8.7334 8.7334 8.8184 8.8184 8.8681 8.8681 9.2088 9.2088 11.8250 11.8250 12.3359 12.3359 12.4139 12.4139 15.2772 15.2772 15.5162 15.5162 15.7832 15.7832 16.1907 16.1907 16.2608 16.2608 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 ( 5854 PWs) bands (ev): -52.1651 -52.1651 -27.9926 -27.9926 -27.6351 -27.6351 -25.5172 -25.5172 -25.5170 -25.5170 -16.0264 -16.0264 -15.9746 -15.9746 -9.3587 -9.3587 -9.0505 -9.0505 -9.0491 -9.0491 -7.5147 -7.5147 -7.0048 -7.0048 -6.9637 -6.9637 -6.1060 -6.1060 -6.0508 -6.0508 -6.0355 -6.0355 -2.5940 -2.5940 -2.5064 -2.5064 -0.7505 -0.7505 -0.5564 -0.5564 -0.5198 -0.5198 -0.4871 -0.4871 4.9453 4.9453 5.1020 5.1020 5.1805 5.1805 5.6974 5.6974 5.7354 5.7354 6.1824 6.1824 7.1965 7.1965 7.2626 7.2626 7.4560 7.4560 7.7046 7.7046 8.1828 8.1828 8.1867 8.1867 8.1994 8.1994 8.5326 8.5326 8.5435 8.5435 8.8329 8.8329 8.8840 8.8840 9.2938 9.2938 11.5295 11.5295 12.5363 12.5363 12.6254 12.6254 15.4864 15.4864 15.5066 15.5066 15.8153 15.8153 16.3752 16.3752 16.5623 16.5623 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 ( 5874 PWs) bands (ev): -52.1652 -52.1652 -27.9926 -27.9926 -27.6351 -27.6351 -25.5172 -25.5172 -25.5171 -25.5171 -16.0131 -16.0131 -15.9865 -15.9865 -9.3672 -9.3672 -9.0766 -9.0766 -9.0440 -9.0440 -7.4130 -7.4130 -7.1132 -7.1132 -6.8673 -6.8673 -6.1963 -6.1963 -6.1321 -6.1321 -5.9734 -5.9734 -2.5454 -2.5454 -2.5122 -2.5122 -0.6716 -0.6716 -0.5518 -0.5518 -0.5005 -0.5005 -0.4766 -0.4766 4.9247 4.9247 5.1240 5.1240 5.2843 5.2843 5.5778 5.5778 5.7039 5.7039 6.2303 6.2303 7.1043 7.1043 7.2553 7.2553 7.3237 7.3237 7.6726 7.6726 8.1425 8.1425 8.3203 8.3203 8.3992 8.3992 8.4817 8.4817 8.5172 8.5172 8.5571 8.5571 8.7009 8.7009 9.2002 9.2002 11.7290 11.7290 12.4844 12.4844 12.5858 12.5858 15.6516 15.6516 15.8627 15.8627 16.2694 16.2694 16.4953 16.4953 16.5580 16.5580 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 ( 5866 PWs) bands (ev): -52.1651 -52.1651 -27.9927 -27.9927 -27.6351 -27.6351 -25.5171 -25.5171 -25.5170 -25.5170 -16.0056 -16.0056 -15.9968 -15.9968 -9.3915 -9.3915 -9.1115 -9.1115 -9.0705 -9.0705 -7.1798 -7.1798 -6.9108 -6.9108 -6.6409 -6.6409 -6.4187 -6.4187 -6.3389 -6.3389 -6.1086 -6.1086 -2.5861 -2.5861 -2.5518 -2.5518 -0.7210 -0.7210 -0.6549 -0.6549 -0.5267 -0.5267 -0.4890 -0.4890 5.1862 5.1862 5.3192 5.3192 5.4703 5.4703 5.5815 5.5815 5.7521 5.7521 6.4848 6.4848 6.8312 6.8312 7.3552 7.3552 7.4458 7.4458 7.7395 7.7395 7.7922 7.7922 8.0443 8.0443 8.3786 8.3786 8.5051 8.5051 8.5578 8.5578 8.7855 8.7855 8.8546 8.8546 9.0197 9.0197 12.1077 12.1077 12.2627 12.2627 12.3856 12.3856 15.7521 15.7521 16.0848 16.0848 16.1672 16.1672 16.2707 16.2707 16.2906 16.2906 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 ( 5864 PWs) bands (ev): -52.1651 -52.1651 -27.9926 -27.9926 -27.6351 -27.6351 -25.5171 -25.5171 -25.5170 -25.5170 -16.0310 -16.0310 -15.9735 -15.9735 -9.3800 -9.3800 -9.0887 -9.0887 -9.0634 -9.0634 -7.3155 -7.3155 -6.8761 -6.8761 -6.7650 -6.7650 -6.3304 -6.3304 -6.1709 -6.1709 -6.1004 -6.1004 -2.6696 -2.6696 -2.5342 -2.5342 -0.8374 -0.8374 -0.6669 -0.6669 -0.5889 -0.5889 -0.4860 -0.4860 5.2308 5.2308 5.2778 5.2778 5.3608 5.3608 5.7125 5.7125 5.7862 5.7862 6.3452 6.3452 7.0101 7.0101 7.3628 7.3628 7.5049 7.5049 7.7618 7.7618 7.9264 7.9264 8.1716 8.1716 8.3081 8.3081 8.6313 8.6313 8.7334 8.7334 8.8184 8.8184 8.8681 8.8681 9.2088 9.2088 11.8250 11.8250 12.3359 12.3359 12.4139 12.4139 15.2772 15.2772 15.5162 15.5162 15.7832 15.7832 16.1907 16.1907 16.2608 16.2608 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 ( 5887 PWs) bands (ev): -52.1652 -52.1652 -27.9927 -27.9927 -27.6352 -27.6352 -25.5171 -25.5171 -25.5170 -25.5170 -16.0391 -16.0391 -15.9678 -15.9678 -9.3843 -9.3843 -9.0996 -9.0996 -9.0552 -9.0552 -7.2873 -7.2873 -6.7726 -6.7726 -6.6693 -6.6693 -6.4578 -6.4578 -6.2936 -6.2936 -6.0143 -6.0143 -2.7302 -2.7302 -2.5450 -2.5450 -0.9103 -0.9103 -0.7574 -0.7574 -0.5953 -0.5953 -0.5009 -0.5009 5.1820 5.1820 5.4679 5.4679 5.5110 5.5110 5.7119 5.7119 5.8410 5.8410 6.3355 6.3355 6.9763 6.9763 7.3844 7.3844 7.5098 7.5098 7.7687 7.7687 7.9946 7.9946 8.2432 8.2432 8.3128 8.3128 8.6279 8.6279 8.7993 8.7993 8.9895 8.9895 9.0303 9.0303 9.1324 9.1324 12.0257 12.0257 12.1628 12.1628 12.2417 12.2417 15.0171 15.0171 15.2335 15.2335 15.7829 15.7829 16.0720 16.0720 16.1896 16.1896 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 ( 5887 PWs) bands (ev): -52.1652 -52.1652 -27.9927 -27.9927 -27.6351 -27.6351 -25.5172 -25.5172 -25.5171 -25.5171 -16.0113 -16.0113 -15.9894 -15.9894 -9.3778 -9.3778 -9.0936 -9.0936 -9.0492 -9.0492 -7.3453 -7.3453 -7.0481 -7.0481 -6.7315 -6.7315 -6.4078 -6.4078 -6.0969 -6.0969 -6.0285 -6.0285 -2.5649 -2.5649 -2.5213 -2.5213 -0.6837 -0.6837 -0.5767 -0.5767 -0.5301 -0.5301 -0.4885 -0.4885 4.9913 4.9913 5.2748 5.2748 5.3723 5.3723 5.4970 5.4970 5.7289 5.7289 6.3450 6.3450 7.0469 7.0469 7.2217 7.2217 7.3374 7.3374 7.8508 7.8508 7.9759 7.9759 8.1944 8.1944 8.2894 8.2894 8.4805 8.4805 8.5198 8.5198 8.6480 8.6480 8.8577 8.8577 9.0846 9.0846 11.9499 11.9499 12.2662 12.2662 12.5713 12.5713 15.8020 15.8020 15.9252 15.9252 16.3323 16.3323 16.3424 16.3424 16.4668 16.4668 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 ( 5866 PWs) bands (ev): -52.1651 -52.1651 -27.9927 -27.9927 -27.6351 -27.6351 -25.5171 -25.5171 -25.5170 -25.5170 -16.0056 -16.0056 -15.9968 -15.9968 -9.3915 -9.3915 -9.1115 -9.1115 -9.0705 -9.0705 -7.1798 -7.1798 -6.9108 -6.9108 -6.6409 -6.6409 -6.4187 -6.4187 -6.3389 -6.3389 -6.1086 -6.1086 -2.5861 -2.5861 -2.5518 -2.5518 -0.7210 -0.7210 -0.6549 -0.6549 -0.5267 -0.5267 -0.4890 -0.4890 5.1862 5.1862 5.3192 5.3192 5.4703 5.4703 5.5815 5.5815 5.7521 5.7521 6.4848 6.4848 6.8312 6.8312 7.3552 7.3552 7.4458 7.4458 7.7395 7.7395 7.7922 7.7922 8.0443 8.0443 8.3786 8.3786 8.5051 8.5051 8.5578 8.5578 8.7855 8.7855 8.8546 8.8546 9.0197 9.0197 12.1077 12.1077 12.2627 12.2627 12.3856 12.3856 15.7521 15.7521 16.0848 16.0848 16.1672 16.1672 16.2707 16.2707 16.2906 16.2906 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 ( 5887 PWs) bands (ev): -52.1652 -52.1652 -27.9927 -27.9927 -27.6351 -27.6351 -25.5172 -25.5172 -25.5171 -25.5171 -16.0113 -16.0113 -15.9894 -15.9894 -9.3778 -9.3778 -9.0936 -9.0936 -9.0492 -9.0492 -7.3453 -7.3453 -7.0481 -7.0481 -6.7315 -6.7315 -6.4078 -6.4078 -6.0969 -6.0969 -6.0285 -6.0285 -2.5649 -2.5649 -2.5213 -2.5213 -0.6837 -0.6837 -0.5767 -0.5767 -0.5301 -0.5301 -0.4885 -0.4885 4.9913 4.9913 5.2748 5.2748 5.3723 5.3723 5.4970 5.4970 5.7289 5.7289 6.3450 6.3450 7.0469 7.0469 7.2217 7.2217 7.3374 7.3374 7.8508 7.8508 7.9759 7.9759 8.1944 8.1944 8.2894 8.2894 8.4805 8.4805 8.5198 8.5198 8.6480 8.6480 8.8577 8.8577 9.0846 9.0846 11.9499 11.9499 12.2662 12.2662 12.5713 12.5713 15.8020 15.8020 15.9252 15.9252 16.3323 16.3323 16.3424 16.3424 16.4668 16.4668 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 ( 5874 PWs) bands (ev): -52.1652 -52.1652 -27.9926 -27.9926 -27.6351 -27.6351 -25.5172 -25.5172 -25.5171 -25.5171 -16.0131 -16.0131 -15.9865 -15.9865 -9.3672 -9.3672 -9.0766 -9.0766 -9.0440 -9.0440 -7.4130 -7.4130 -7.1132 -7.1132 -6.8673 -6.8673 -6.1963 -6.1963 -6.1321 -6.1321 -5.9734 -5.9734 -2.5454 -2.5454 -2.5122 -2.5122 -0.6716 -0.6716 -0.5518 -0.5518 -0.5005 -0.5005 -0.4766 -0.4766 4.9247 4.9247 5.1240 5.1240 5.2843 5.2843 5.5778 5.5778 5.7039 5.7039 6.2303 6.2303 7.1043 7.1043 7.2553 7.2553 7.3237 7.3237 7.6726 7.6726 8.1425 8.1425 8.3203 8.3203 8.3992 8.3992 8.4817 8.4817 8.5172 8.5172 8.5571 8.5571 8.7009 8.7009 9.2002 9.2002 11.7290 11.7290 12.4844 12.4844 12.5858 12.5858 15.6516 15.6516 15.8627 15.8627 16.2694 16.2694 16.4953 16.4953 16.5580 16.5580 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 10.1412 ev ! total energy = -535.78297575 Ry Harris-Foulkes estimate = -535.78297575 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -150.66716318 Ry hartree contribution = 121.97871528 Ry xc contribution = -117.50244439 Ry ewald contribution = -389.59208347 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Ba2CaMoO6.save init_run : 2.12s CPU 2.25s WALL ( 1 calls) electrons : 117.46s CPU 118.75s WALL ( 1 calls) Called by init_run: wfcinit : 1.67s CPU 1.70s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 100.77s CPU 101.90s WALL ( 16 calls) sum_band : 14.46s CPU 14.59s WALL ( 16 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.08s CPU 0.09s WALL ( 17 calls) newd : 2.11s CPU 2.15s WALL ( 17 calls) mix_rho : 0.07s CPU 0.07s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.26s WALL ( 627 calls) cegterg : 98.18s CPU 99.11s WALL ( 304 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.72s WALL ( 304 calls) addusdens : 1.72s CPU 1.73s WALL ( 16 calls) Called by *egterg: h_psi : 56.56s CPU 57.12s WALL ( 1741 calls) s_psi : 3.78s CPU 3.82s WALL ( 1741 calls) g_psi : 0.09s CPU 0.10s WALL ( 1418 calls) cdiaghg : 29.07s CPU 29.44s WALL ( 1722 calls) cegterg:over : 3.54s CPU 3.57s WALL ( 1418 calls) cegterg:upda : 3.18s CPU 3.23s WALL ( 1418 calls) cegterg:last : 0.95s CPU 0.90s WALL ( 304 calls) cdiaghg:chol : 1.67s CPU 1.77s WALL ( 1722 calls) cdiaghg:inve : 1.44s CPU 1.32s WALL ( 1722 calls) cdiaghg:para : 2.33s CPU 2.34s WALL ( 3444 calls) Called by h_psi: h_psi:vloc : 48.44s CPU 48.99s WALL ( 1741 calls) h_psi:vnl : 7.88s CPU 7.92s WALL ( 1741 calls) add_vuspsi : 4.21s CPU 4.18s WALL ( 1741 calls) General routines calbec : 4.99s CPU 5.07s WALL ( 2045 calls) fft : 0.21s CPU 0.20s WALL ( 511 calls) ffts : 0.02s CPU 0.04s WALL ( 132 calls) fftw : 53.85s CPU 54.49s WALL ( 382732 calls) interpolate : 0.08s CPU 0.09s WALL ( 132 calls) Parallel routines fft_scatter : 15.57s CPU 16.07s WALL ( 383375 calls) PWSCF : 2m 4.42s CPU 2m 7.32s WALL This run was terminated on: 14: 7:43 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=