Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:34 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 69 19 3329 3261 460 Max 71 70 20 3334 3282 463 Sum 5101 5029 1369 239921 235601 33223 bravais-lattice index = 14 lattice parameter (alat) = 15.1058 a.u. unit-cell volume = 2437.3261 (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 = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.105770 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) Br 7.00 79.90400 Br( 1.00) Y 11.00 88.90590 Y( 1.00) Cs 9.00 132.90550 Cs( 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 239921 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 235601 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 836, 96) NL pseudopotentials 1.63 Mb ( 418, 256) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3334) G-vector shells 0.01 Mb ( 1038) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.90 Mb ( 836, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.75 Mb ( 256, 2, 96) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 79.91312, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 148.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 4.3 total cpu time spent up to now is 36.5 secs total energy = -439.93230397 Ry Harris-Foulkes estimate = -440.13497421 Ry estimated scf accuracy < 0.30790746 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 4.0 total cpu time spent up to now is 52.5 secs total energy = -440.00749213 Ry Harris-Foulkes estimate = -440.04775481 Ry estimated scf accuracy < 0.06820034 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-05, avg # of iterations = 5.4 total cpu time spent up to now is 68.3 secs total energy = -440.02380380 Ry Harris-Foulkes estimate = -440.03215995 Ry estimated scf accuracy < 0.01797195 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 4.3 total cpu time spent up to now is 83.4 secs total energy = -440.02827228 Ry Harris-Foulkes estimate = -440.02878270 Ry estimated scf accuracy < 0.00192277 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.40E-06, avg # of iterations = 10.5 total cpu time spent up to now is 102.2 secs total energy = -440.02869454 Ry Harris-Foulkes estimate = -440.02867278 Ry estimated scf accuracy < 0.00005186 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-08, avg # of iterations = 3.3 total cpu time spent up to now is 116.6 secs total energy = -440.02870963 Ry Harris-Foulkes estimate = -440.02870865 Ry estimated scf accuracy < 0.00000053 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-10, avg # of iterations = 4.0 total cpu time spent up to now is 136.3 secs total energy = -440.02871053 Ry Harris-Foulkes estimate = -440.02871039 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 2.5 total cpu time spent up to now is 150.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29603 PWs) bands (ev): -47.5297 -47.5297 -38.7742 -38.7742 -19.7921 -19.7921 -19.5808 -19.5808 -19.4027 -19.4027 -19.4027 -19.4027 -18.3698 -18.3698 -18.3698 -18.3698 -15.9717 -15.9717 -15.9630 -15.9630 -10.6869 -10.6869 -10.3432 -10.3432 -10.3432 -10.3432 -10.3353 -10.3353 -10.3118 -10.3118 -10.3118 -10.3118 -4.7812 -4.7812 -4.7293 -4.7293 -3.3869 -3.3869 -3.3869 -3.3869 -3.2931 -3.2931 -3.2931 -3.2931 -0.5767 -0.5767 0.5901 0.5901 0.5901 0.5901 0.6573 0.6573 0.6573 0.6573 0.7388 0.7388 0.8679 0.8679 1.0002 1.0002 1.0002 1.0002 1.7653 1.7653 1.7653 1.7653 1.8098 1.8098 1.9639 1.9639 2.2436 2.2436 2.3535 2.3535 2.3535 2.3535 2.5123 2.5123 2.5123 2.5123 6.6427 6.6427 6.6427 6.6427 6.6993 6.6993 7.0368 7.0368 7.9970 7.9970 7.9970 7.9970 8.3664 8.3664 8.3696 8.3697 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 0.3062 ( 29492 PWs) bands (ev): -47.5297 -47.5297 -38.7742 -38.7742 -19.7921 -19.7921 -19.5808 -19.5808 -19.4026 -19.4026 -19.4026 -19.4026 -18.3699 -18.3699 -18.3698 -18.3698 -15.9701 -15.9701 -15.9640 -15.9640 -10.6507 -10.6507 -10.3737 -10.3737 -10.3695 -10.3695 -10.3671 -10.3671 -10.2992 -10.2992 -10.2862 -10.2862 -4.7599 -4.7599 -4.7237 -4.7237 -3.3601 -3.3601 -3.3364 -3.3364 -3.2931 -3.2931 -3.2718 -3.2718 -0.3927 -0.3927 0.4428 0.4428 0.4858 0.4858 0.5981 0.5981 0.7540 0.7540 0.7937 0.7937 0.9298 0.9298 1.0661 1.0661 1.0795 1.0795 1.5712 1.5712 1.6374 1.6374 1.6997 1.6997 1.9456 1.9456 2.1015 2.1015 2.1188 2.1188 2.2988 2.2988 2.3642 2.3642 2.3908 2.3908 6.7382 6.7382 6.7848 6.7848 6.8351 6.8351 7.6280 7.6280 8.3722 8.3722 8.3795 8.3795 8.5568 8.5568 8.5878 8.5921 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 0.0000-0.6124 ( 29496 PWs) bands (ev): -47.5297 -47.5297 -38.7742 -38.7742 -19.7921 -19.7921 -19.5808 -19.5808 -19.4026 -19.4026 -19.4026 -19.4026 -18.3700 -18.3700 -18.3698 -18.3698 -15.9668 -15.9668 -15.9667 -15.9667 -10.5949 -10.5949 -10.4375 -10.4375 -10.3852 -10.3852 -10.3849 -10.3849 -10.2865 -10.2865 -10.2713 -10.2713 -4.7290 -4.7290 -4.7278 -4.7278 -3.3161 -3.3161 -3.3102 -3.3102 -3.2670 -3.2670 -3.2668 -3.2668 -0.1146 -0.1146 0.2462 0.2462 0.4358 0.4358 0.5500 0.5500 0.8218 0.8218 0.9517 0.9517 1.0503 1.0503 1.0716 1.0716 1.1389 1.1389 1.1838 1.1838 1.4814 1.4814 1.5333 1.5333 1.9444 1.9444 1.9889 1.9889 2.0830 2.0830 2.1965 2.1965 2.2086 2.2086 2.2595 2.2595 6.8107 6.8107 6.9037 6.9037 6.9519 6.9519 8.4781 8.4781 8.5349 8.5350 8.7002 8.7003 8.7115 8.7116 8.9530 8.9886 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 0.2887-0.1021 ( 29492 PWs) bands (ev): -47.5297 -47.5297 -38.7742 -38.7742 -19.7921 -19.7921 -19.5808 -19.5808 -19.4026 -19.4026 -19.4026 -19.4026 -18.3699 -18.3699 -18.3698 -18.3698 -15.9701 -15.9701 -15.9640 -15.9640 -10.6507 -10.6507 -10.3737 -10.3737 -10.3695 -10.3695 -10.3671 -10.3671 -10.2992 -10.2992 -10.2862 -10.2862 -4.7599 -4.7599 -4.7237 -4.7237 -3.3601 -3.3601 -3.3364 -3.3364 -3.2931 -3.2931 -3.2718 -3.2718 -0.3927 -0.3927 0.4428 0.4428 0.4858 0.4858 0.5981 0.5981 0.7540 0.7540 0.7937 0.7937 0.9298 0.9298 1.0661 1.0661 1.0795 1.0795 1.5712 1.5712 1.6374 1.6374 1.6997 1.6997 1.9456 1.9456 2.1015 2.1015 2.1188 2.1188 2.2988 2.2988 2.3642 2.3642 2.3908 2.3908 6.7382 6.7382 6.7848 6.7848 6.8351 6.8351 7.6280 7.6280 8.3723 8.3723 8.3795 8.3795 8.5568 8.5568 8.5877 8.5881 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 0.2887 0.2041 ( 29514 PWs) bands (ev): -47.5297 -47.5297 -38.7742 -38.7742 -19.7921 -19.7921 -19.5808 -19.5808 -19.4026 -19.4026 -19.4026 -19.4026 -18.3699 -18.3699 -18.3699 -18.3699 -15.9698 -15.9698 -15.9641 -15.9641 -10.6433 -10.6433 -10.4125 -10.4125 -10.3416 -10.3416 -10.3347 -10.3347 -10.3157 -10.3157 -10.3029 -10.3029 -4.7540 -4.7540 -4.7204 -4.7204 -3.3500 -3.3500 -3.3249 -3.3249 -3.2776 -3.2776 -3.2758 -3.2758 -0.3539 -0.3539 0.3444 0.3444 0.5642 0.5642 0.6074 0.6074 0.7677 0.7677 0.8462 0.8462 0.9005 0.9005 1.0394 1.0394 1.1162 1.1162 1.5331 1.5331 1.6762 1.6762 1.7009 1.7009 1.8519 1.8519 2.0118 2.0118 2.0616 2.0616 2.2000 2.2000 2.2739 2.2739 2.4501 2.4501 6.6914 6.6914 6.9044 6.9044 6.9578 6.9578 7.6964 7.6964 8.2529 8.2529 8.4549 8.4549 8.5197 8.5197 8.9751 8.9762 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 0.2887-0.7144 ( 29433 PWs) bands (ev): -47.5297 -47.5297 -38.7742 -38.7742 -19.7921 -19.7921 -19.5808 -19.5808 -19.4026 -19.4026 -19.4026 -19.4026 -18.3699 -18.3699 -18.3699 -18.3699 -15.9676 -15.9676 -15.9656 -15.9656 -10.5929 -10.5929 -10.4591 -10.4591 -10.3708 -10.3708 -10.3493 -10.3493 -10.3029 -10.3029 -10.2896 -10.2896 -4.7293 -4.7293 -4.7180 -4.7180 -3.3115 -3.3115 -3.2831 -3.2831 -3.2722 -3.2722 -3.2601 -3.2601 -0.1032 -0.1032 0.1952 0.1952 0.4956 0.4956 0.6546 0.6546 0.7447 0.7447 0.9327 0.9327 0.9687 0.9687 1.0943 1.0943 1.1218 1.1218 1.3250 1.3250 1.5222 1.5222 1.6450 1.6450 1.8162 1.8162 1.8821 1.8821 1.9367 1.9367 2.0461 2.0461 2.1405 2.1405 2.3241 2.3241 6.8119 6.8119 7.0226 7.0226 7.0900 7.0900 7.9633 7.9633 8.7524 8.7524 8.8819 8.8819 9.0111 9.0111 9.1176 9.1177 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 0.2887-0.4082 ( 29450 PWs) bands (ev): -47.5297 -47.5297 -38.7742 -38.7742 -19.7921 -19.7921 -19.5808 -19.5808 -19.4026 -19.4026 -19.4026 -19.4026 -18.3699 -18.3699 -18.3699 -18.3699 -15.9682 -15.9682 -15.9653 -15.9653 -10.6053 -10.6053 -10.4430 -10.4430 -10.3851 -10.3851 -10.3311 -10.3311 -10.3182 -10.3182 -10.2773 -10.2773 -4.7367 -4.7367 -4.7198 -4.7198 -3.3214 -3.3214 -3.2903 -3.2903 -3.2879 -3.2879 -3.2615 -3.2615 -0.1527 -0.1527 0.2125 0.2125 0.4789 0.4789 0.6728 0.6728 0.7701 0.7701 0.8614 0.8614 0.9722 0.9722 1.0264 1.0264 1.1396 1.1396 1.3867 1.3867 1.5828 1.5828 1.6330 1.6330 1.8752 1.8752 1.9037 1.9037 2.0075 2.0075 2.1797 2.1797 2.2065 2.2065 2.2597 2.2597 6.8706 6.8706 6.9062 6.9062 6.9890 6.9890 8.1674 8.1674 8.5498 8.5498 8.6278 8.6278 8.8528 8.8531 8.9818 8.9818 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 = 0.0000-0.5774 0.2041 ( 29496 PWs) bands (ev): -47.5297 -47.5297 -38.7742 -38.7742 -19.7921 -19.7921 -19.5808 -19.5808 -19.4026 -19.4026 -19.4026 -19.4026 -18.3700 -18.3700 -18.3698 -18.3698 -15.9668 -15.9668 -15.9667 -15.9667 -10.5949 -10.5949 -10.4375 -10.4375 -10.3852 -10.3852 -10.3849 -10.3849 -10.2865 -10.2865 -10.2713 -10.2713 -4.7290 -4.7290 -4.7278 -4.7278 -3.3161 -3.3161 -3.3102 -3.3102 -3.2670 -3.2670 -3.2668 -3.2668 -0.1146 -0.1146 0.2462 0.2462 0.4358 0.4358 0.5500 0.5500 0.8218 0.8218 0.9517 0.9517 1.0503 1.0503 1.0716 1.0716 1.1389 1.1389 1.1838 1.1838 1.4814 1.4814 1.5333 1.5333 1.9444 1.9444 1.9889 1.9889 2.0830 2.0830 2.1965 2.1965 2.2086 2.2086 2.2595 2.2595 6.8107 6.8107 6.9037 6.9037 6.9519 6.9519 8.4781 8.4781 8.5349 8.5349 8.7002 8.7003 8.7115 8.7116 8.9530 8.9883 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 = 0.0000-0.5774 0.5103 ( 29433 PWs) bands (ev): -47.5297 -47.5297 -38.7742 -38.7742 -19.7921 -19.7921 -19.5808 -19.5808 -19.4026 -19.4026 -19.4026 -19.4026 -18.3699 -18.3699 -18.3699 -18.3699 -15.9676 -15.9676 -15.9656 -15.9656 -10.5929 -10.5929 -10.4591 -10.4591 -10.3708 -10.3708 -10.3493 -10.3493 -10.3029 -10.3029 -10.2896 -10.2896 -4.7293 -4.7293 -4.7180 -4.7180 -3.3115 -3.3115 -3.2831 -3.2831 -3.2722 -3.2722 -3.2601 -3.2601 -0.1032 -0.1032 0.1952 0.1952 0.4956 0.4956 0.6546 0.6546 0.7447 0.7447 0.9327 0.9327 0.9687 0.9687 1.0943 1.0943 1.1218 1.1218 1.3250 1.3250 1.5222 1.5222 1.6450 1.6450 1.8162 1.8162 1.8821 1.8821 1.9367 1.9367 2.0461 2.0461 2.1405 2.1405 2.3241 2.3241 6.8119 6.8119 7.0226 7.0226 7.0900 7.0900 7.9633 7.9633 8.7524 8.7524 8.8819 8.8822 9.0111 9.0113 9.1176 9.1986 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 = 0.0000-0.5774-0.4082 ( 29338 PWs) bands (ev): -47.5297 -47.5297 -38.7742 -38.7742 -19.7921 -19.7921 -19.5808 -19.5808 -19.4026 -19.4026 -19.4025 -19.4025 -18.3699 -18.3699 -18.3699 -18.3699 -15.9679 -15.9679 -15.9652 -15.9652 -10.5960 -10.5960 -10.4559 -10.4559 -10.3410 -10.3410 -10.3400 -10.3400 -10.3195 -10.3195 -10.3162 -10.3162 -4.7266 -4.7266 -4.7115 -4.7115 -3.3125 -3.3125 -3.2619 -3.2619 -3.2591 -3.2591 -3.2582 -3.2582 -0.1681 -0.1681 0.3419 0.3419 0.4352 0.4352 0.6255 0.6255 0.8771 0.8771 0.8949 0.8949 1.0305 1.0305 1.1039 1.1039 1.1804 1.1804 1.2410 1.2410 1.5859 1.5859 1.6398 1.6398 1.6615 1.6615 1.7478 1.7478 1.8402 1.8402 1.8807 1.8807 2.1452 2.1452 2.4215 2.4215 6.7302 6.7302 7.1656 7.1656 7.2367 7.2367 7.6147 7.6147 8.8084 8.8084 9.1438 9.1438 9.1970 9.1978 9.2544 9.2544 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 = 0.2500-0.7217 0.1021 ( 29433 PWs) bands (ev): -47.5297 -47.5297 -38.7742 -38.7742 -19.7921 -19.7921 -19.5808 -19.5808 -19.4026 -19.4026 -19.4026 -19.4026 -18.3699 -18.3699 -18.3699 -18.3699 -15.9676 -15.9676 -15.9656 -15.9656 -10.5929 -10.5929 -10.4591 -10.4591 -10.3708 -10.3708 -10.3493 -10.3493 -10.3029 -10.3029 -10.2896 -10.2896 -4.7293 -4.7293 -4.7180 -4.7180 -3.3115 -3.3115 -3.2831 -3.2831 -3.2722 -3.2722 -3.2601 -3.2601 -0.1032 -0.1032 0.1952 0.1952 0.4956 0.4956 0.6546 0.6546 0.7447 0.7447 0.9327 0.9327 0.9687 0.9687 1.0943 1.0943 1.1218 1.1218 1.3250 1.3250 1.5222 1.5222 1.6450 1.6450 1.8162 1.8162 1.8821 1.8821 1.9367 1.9367 2.0461 2.0461 2.1405 2.1405 2.3241 2.3241 6.8119 6.8119 7.0226 7.0226 7.0900 7.0900 7.9633 7.9633 8.7524 8.7524 8.8819 8.8822 9.0111 9.0114 9.1177 9.1988 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 = 0.2500-0.7217 0.4082 ( 29450 PWs) bands (ev): -47.5297 -47.5297 -38.7742 -38.7742 -19.7921 -19.7921 -19.5808 -19.5808 -19.4026 -19.4026 -19.4026 -19.4026 -18.3699 -18.3699 -18.3699 -18.3699 -15.9682 -15.9682 -15.9653 -15.9653 -10.6053 -10.6053 -10.4430 -10.4430 -10.3851 -10.3851 -10.3311 -10.3311 -10.3182 -10.3182 -10.2773 -10.2773 -4.7367 -4.7367 -4.7198 -4.7198 -3.3214 -3.3214 -3.2903 -3.2903 -3.2879 -3.2879 -3.2615 -3.2615 -0.1527 -0.1527 0.2125 0.2125 0.4789 0.4789 0.6728 0.6728 0.7701 0.7701 0.8614 0.8614 0.9722 0.9722 1.0264 1.0264 1.1396 1.1396 1.3867 1.3867 1.5828 1.5828 1.6330 1.6330 1.8752 1.8752 1.9037 1.9037 2.0075 2.0075 2.1797 2.1797 2.2065 2.2065 2.2597 2.2597 6.8706 6.8706 6.9062 6.9062 6.9890 6.9890 8.1674 8.1674 8.5498 8.5498 8.6278 8.6278 8.8528 8.8532 8.9818 8.9818 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 = 0.2500-0.7217-0.2041 ( 29332 PWs) bands (ev): -47.5297 -47.5297 -38.7742 -38.7742 -19.7921 -19.7921 -19.5808 -19.5808 -19.4026 -19.4026 -19.4025 -19.4025 -18.3699 -18.3699 -18.3699 -18.3699 -15.9665 -15.9665 -15.9665 -15.9665 -10.5739 -10.5739 -10.4831 -10.4831 -10.3671 -10.3671 -10.3347 -10.3347 -10.3171 -10.3171 -10.2930 -10.2930 -4.7197 -4.7197 -4.7185 -4.7185 -3.2874 -3.2874 -3.2851 -3.2851 -3.2619 -3.2619 -3.2587 -3.2587 0.0507 0.0507 0.0579 0.0579 0.5212 0.5212 0.7077 0.7077 0.8079 0.8079 0.8157 0.8157 0.8800 0.8800 1.0935 1.0935 1.1892 1.1892 1.4258 1.4258 1.5162 1.5162 1.7070 1.7070 1.7184 1.7184 1.7350 1.7350 1.8773 1.8773 1.9646 1.9646 2.1712 2.1712 2.2222 2.2222 6.9277 6.9277 6.9649 6.9649 7.2075 7.2075 7.8960 7.8960 8.7654 8.7654 9.3122 9.3122 9.3201 9.3202 9.3251 9.3253 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 5.7956 ev ! total energy = -440.02871056 Ry Harris-Foulkes estimate = -440.02871056 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.86220158 Ry hartree contribution = 111.25665542 Ry xc contribution = -97.80064253 Ry ewald contribution = -281.62252187 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2NaYBr6.save init_run : 5.17s CPU 5.39s WALL ( 1 calls) electrons : 140.16s CPU 141.10s WALL ( 1 calls) Called by init_run: wfcinit : 4.24s CPU 4.31s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 121.31s CPU 122.03s WALL ( 9 calls) sum_band : 16.58s CPU 16.73s WALL ( 9 calls) v_of_rho : 0.15s CPU 0.16s WALL ( 9 calls) v_h : 0.02s CPU 0.02s WALL ( 9 calls) v_xc : 0.14s CPU 0.15s WALL ( 9 calls) newd : 2.10s CPU 2.15s WALL ( 9 calls) mix_rho : 0.11s CPU 0.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.29s WALL ( 247 calls) cegterg : 117.01s CPU 117.63s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.31s WALL ( 117 calls) addusdens : 0.54s CPU 0.55s WALL ( 9 calls) Called by *egterg: h_psi : 87.52s CPU 88.10s WALL ( 686 calls) s_psi : 3.55s CPU 3.54s WALL ( 686 calls) g_psi : 0.11s CPU 0.11s WALL ( 556 calls) cdiaghg : 17.74s CPU 17.80s WALL ( 660 calls) cegterg:over : 4.49s CPU 4.47s WALL ( 556 calls) cegterg:upda : 3.62s CPU 3.63s WALL ( 556 calls) cegterg:last : 1.12s CPU 1.12s WALL ( 117 calls) cdiaghg:chol : 0.78s CPU 0.80s WALL ( 660 calls) cdiaghg:inve : 0.55s CPU 0.54s WALL ( 660 calls) cdiaghg:para : 1.25s CPU 1.25s WALL ( 1320 calls) Called by h_psi: h_psi:vloc : 80.58s CPU 81.16s WALL ( 686 calls) h_psi:vnl : 6.70s CPU 6.76s WALL ( 686 calls) add_vuspsi : 3.44s CPU 3.51s WALL ( 686 calls) General routines calbec : 4.36s CPU 4.34s WALL ( 803 calls) fft : 0.40s CPU 0.39s WALL ( 273 calls) ffts : 0.09s CPU 0.09s WALL ( 72 calls) fftw : 91.04s CPU 91.68s WALL ( 150472 calls) interpolate : 0.19s CPU 0.19s WALL ( 72 calls) Parallel routines fft_scatter : 48.94s CPU 48.78s WALL ( 150817 calls) PWSCF : 2m34.66s CPU 2m39.95s WALL This run was terminated on: 4:24:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=