Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:36:48 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 108 86 23 4454 3145 452 Max 109 87 24 4460 3171 456 Sum 3889 3103 847 160453 113683 16361 bravais-lattice index = 14 lattice parameter (alat) = 11.8484 a.u. unit-cell volume = 1176.1606 (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 = 402.0000 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)= 11.848423 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 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. # 3 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Sc 11.00 44.95590 Sc( 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= 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: 160453 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 113683 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.17 Mb ( 802, 96) NL pseudopotentials 1.57 Mb ( 401, 256) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.03 Mb ( 4455) G-vector shells 0.01 Mb ( 870) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.70 Mb ( 802, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.75 Mb ( 256, 2, 96) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 79.91477, renormalised to 80.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 137.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 18.0 secs total energy = -567.02080758 Ry Harris-Foulkes estimate = -568.28353214 Ry estimated scf accuracy < 1.60455121 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 4.1 total cpu time spent up to now is 30.7 secs total energy = -567.03505909 Ry Harris-Foulkes estimate = -568.50443656 Ry estimated scf accuracy < 3.42398419 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 4.6 total cpu time spent up to now is 42.2 secs total energy = -567.81425876 Ry Harris-Foulkes estimate = -567.86091068 Ry estimated scf accuracy < 0.10788631 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 6.4 total cpu time spent up to now is 54.7 secs total energy = -567.82462649 Ry Harris-Foulkes estimate = -567.82939403 Ry estimated scf accuracy < 0.01268196 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 6.7 total cpu time spent up to now is 68.6 secs total energy = -567.82736973 Ry Harris-Foulkes estimate = -567.82735433 Ry estimated scf accuracy < 0.00012278 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 7.4 total cpu time spent up to now is 85.2 secs total energy = -567.82742520 Ry Harris-Foulkes estimate = -567.82743334 Ry estimated scf accuracy < 0.00001567 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 3.3 total cpu time spent up to now is 95.5 secs total energy = -567.82743030 Ry Harris-Foulkes estimate = -567.82743078 Ry estimated scf accuracy < 0.00000142 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 3.2 total cpu time spent up to now is 106.1 secs total energy = -567.82743075 Ry Harris-Foulkes estimate = -567.82743074 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 4.1 total cpu time spent up to now is 120.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14211 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5201 -22.5201 -22.0443 -22.0443 -22.0443 -22.0443 -16.9860 -16.9860 -16.9220 -16.9220 -16.7789 -16.7789 -16.7789 -16.7789 -16.7092 -16.7092 -16.7092 -16.7092 -16.2907 -16.2907 -16.2184 -16.2184 -16.2184 -16.2184 -13.1782 -13.1782 -13.1639 -13.1639 -2.6019 -2.6019 -2.1135 -2.1135 -1.5472 -1.5472 -1.5472 -1.5472 -0.8732 -0.8732 -0.8732 -0.8732 0.4127 0.4127 0.9853 0.9853 0.9853 0.9853 1.5285 1.5285 1.6754 1.6754 1.6754 1.6754 1.7486 1.7486 2.0222 2.0222 2.0222 2.0222 2.0492 2.0492 2.1615 2.1615 2.1615 2.1615 2.3520 2.3520 2.4671 2.4671 2.4985 2.4985 2.4985 2.4985 2.5659 2.5659 2.5659 2.5659 9.4307 9.4307 9.4307 9.4307 9.4552 9.4552 10.1038 10.1038 10.8143 10.8143 10.8143 10.8143 11.5995 11.5995 11.5995 11.6379 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 ( 14163 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5201 -22.5201 -22.0446 -22.0446 -22.0442 -22.0442 -17.0330 -17.0330 -16.9305 -16.9305 -16.8607 -16.8607 -16.7356 -16.7356 -16.6231 -16.6231 -16.5992 -16.5992 -16.3224 -16.3224 -16.2562 -16.2562 -16.2471 -16.2471 -13.1871 -13.1871 -13.1768 -13.1768 -2.5021 -2.5021 -2.1012 -2.1012 -1.4468 -1.4468 -1.3583 -1.3583 -0.8790 -0.8790 -0.7885 -0.7885 0.5005 0.5005 0.9519 0.9519 0.9591 0.9591 1.4498 1.4498 1.5902 1.5902 1.6620 1.6620 1.6795 1.6795 1.8503 1.8503 1.8772 1.8772 2.0528 2.0528 2.0713 2.0713 2.1534 2.1534 2.2627 2.2627 2.3742 2.3742 2.4377 2.4377 2.4531 2.4531 2.4875 2.4875 2.5787 2.5787 9.4542 9.4542 9.4578 9.4578 9.4811 9.4811 10.5604 10.5604 11.0780 11.0780 11.0836 11.0836 11.7255 11.7255 11.7352 11.7352 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 ( 14212 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5203 -22.5203 -22.0451 -22.0451 -22.0440 -22.0440 -17.0707 -17.0707 -16.9695 -16.9695 -16.9209 -16.9209 -16.5957 -16.5957 -16.4958 -16.4958 -16.4606 -16.4606 -16.4131 -16.4131 -16.3487 -16.3487 -16.3262 -16.3262 -13.2014 -13.2014 -13.1977 -13.1977 -2.2911 -2.2911 -2.1303 -2.1303 -1.2100 -1.2100 -0.9558 -0.9558 -0.9086 -0.9086 -0.6640 -0.6640 0.6701 0.6701 0.8957 0.8957 0.9045 0.9045 1.1289 1.1289 1.2493 1.2493 1.5983 1.5983 1.6451 1.6451 1.6467 1.6467 1.7496 1.7496 1.9019 1.9019 2.0187 2.0187 2.0319 2.0319 2.1254 2.1254 2.3452 2.3452 2.3842 2.3842 2.4182 2.4182 2.4603 2.4603 2.5327 2.5327 9.4860 9.4860 9.4968 9.4968 9.5288 9.5288 11.4183 11.4183 11.4240 11.4241 11.4607 11.4607 12.1003 12.1003 12.2577 12.2594 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 ( 14163 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5201 -22.5201 -22.0446 -22.0446 -22.0442 -22.0442 -17.0330 -17.0330 -16.9305 -16.9305 -16.8607 -16.8607 -16.7356 -16.7356 -16.6231 -16.6231 -16.5992 -16.5992 -16.3224 -16.3224 -16.2562 -16.2562 -16.2471 -16.2471 -13.1871 -13.1871 -13.1768 -13.1768 -2.5021 -2.5021 -2.1012 -2.1012 -1.4468 -1.4468 -1.3583 -1.3583 -0.8790 -0.8790 -0.7885 -0.7885 0.5005 0.5005 0.9519 0.9519 0.9591 0.9591 1.4498 1.4498 1.5902 1.5902 1.6620 1.6620 1.6795 1.6795 1.8503 1.8503 1.8772 1.8772 2.0528 2.0528 2.0713 2.0713 2.1534 2.1534 2.2627 2.2627 2.3742 2.3742 2.4377 2.4377 2.4531 2.4531 2.4875 2.4875 2.5787 2.5787 9.4542 9.4542 9.4578 9.4578 9.4811 9.4811 10.5604 10.5604 11.0780 11.0780 11.0836 11.0836 11.7255 11.7255 11.7352 11.7352 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 ( 14184 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5202 -22.5202 -22.0445 -22.0445 -22.0444 -22.0444 -17.0343 -17.0343 -16.8985 -16.8985 -16.8318 -16.8318 -16.7796 -16.7796 -16.7083 -16.7083 -16.5048 -16.5048 -16.3709 -16.3709 -16.2581 -16.2581 -16.2196 -16.2196 -13.1901 -13.1901 -13.1810 -13.1810 -2.4745 -2.4745 -2.0907 -2.0907 -1.4192 -1.4192 -1.2910 -1.2910 -0.8395 -0.8395 -0.7919 -0.7919 0.5123 0.5123 0.9138 0.9138 0.9840 0.9840 1.5033 1.5033 1.5442 1.5442 1.6235 1.6235 1.6400 1.6400 1.8068 1.8068 1.8541 1.8541 1.9755 1.9755 2.0951 2.0951 2.1038 2.1038 2.2294 2.2294 2.3915 2.3915 2.4015 2.4015 2.4607 2.4607 2.4878 2.4878 2.5350 2.5350 9.4526 9.4526 9.4767 9.4767 9.4967 9.4967 10.6417 10.6417 11.0601 11.0601 11.0824 11.0824 11.6749 11.6750 11.9013 11.9013 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 ( 14248 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5203 -22.5203 -22.0449 -22.0449 -22.0443 -22.0443 -17.0372 -17.0372 -16.9387 -16.9387 -16.8772 -16.8772 -16.7070 -16.7070 -16.6118 -16.6118 -16.5138 -16.5138 -16.3660 -16.3660 -16.2953 -16.2953 -16.2529 -16.2529 -13.2028 -13.2028 -13.1990 -13.1990 -2.3139 -2.3139 -2.0885 -2.0885 -1.2298 -1.2298 -0.9326 -0.9326 -0.8569 -0.8569 -0.6801 -0.6801 0.6198 0.6198 0.8556 0.8556 0.9449 0.9449 1.2861 1.2861 1.3317 1.3317 1.5057 1.5057 1.5497 1.5497 1.6459 1.6459 1.6684 1.6684 1.9595 1.9595 1.9784 1.9784 2.1017 2.1017 2.1370 2.1370 2.2825 2.2825 2.3646 2.3646 2.3940 2.3940 2.4809 2.4809 2.4858 2.4858 9.4838 9.4838 9.5167 9.5167 9.5380 9.5380 11.0262 11.0262 11.4055 11.4055 11.4456 11.4456 11.9429 11.9429 12.2076 12.2077 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 ( 14204 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5204 -22.5204 -22.0451 -22.0451 -22.0442 -22.0442 -17.0500 -17.0500 -16.9555 -16.9555 -16.8940 -16.8940 -16.6695 -16.6695 -16.5513 -16.5513 -16.4755 -16.4755 -16.3874 -16.3874 -16.3375 -16.3375 -16.2767 -16.2767 -13.2074 -13.2074 -13.2060 -13.2060 -2.1921 -2.1921 -2.1457 -2.1457 -1.0604 -1.0604 -0.9556 -0.9556 -0.7374 -0.7374 -0.6548 -0.6548 0.7388 0.7388 0.7471 0.7471 0.8953 0.8953 1.1323 1.1323 1.2544 1.2544 1.4032 1.4032 1.5726 1.5726 1.5931 1.5931 1.6156 1.6156 1.9769 1.9769 2.0343 2.0343 2.0449 2.0449 2.1237 2.1237 2.2387 2.2387 2.3102 2.3102 2.3597 2.3597 2.4308 2.4308 2.5155 2.5155 9.5049 9.5049 9.5233 9.5233 9.5498 9.5498 11.1558 11.1558 11.5016 11.5016 11.9243 11.9243 12.2566 12.2566 12.4438 12.4438 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 ( 14183 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5202 -22.5202 -22.0448 -22.0448 -22.0442 -22.0442 -17.0541 -17.0541 -16.9536 -16.9536 -16.8287 -16.8287 -16.7804 -16.7804 -16.5414 -16.5414 -16.4755 -16.4755 -16.3931 -16.3931 -16.3368 -16.3368 -16.2388 -16.2388 -13.1980 -13.1980 -13.1921 -13.1921 -2.3694 -2.3694 -2.0954 -2.0954 -1.2918 -1.2918 -1.0908 -1.0908 -0.8664 -0.8664 -0.7158 -0.7158 0.6093 0.6093 0.8940 0.8940 0.9119 0.9119 1.3626 1.3626 1.4355 1.4355 1.5227 1.5227 1.6162 1.6162 1.6992 1.6992 1.7227 1.7227 1.9757 1.9757 2.0686 2.0686 2.1006 2.1006 2.2155 2.2155 2.2811 2.2811 2.3400 2.3400 2.4155 2.4155 2.4426 2.4426 2.5524 2.5524 9.4857 9.4857 9.4903 9.4903 9.5136 9.5136 11.0937 11.0937 11.2533 11.2533 11.3397 11.3397 11.9253 11.9253 12.0927 12.0927 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 ( 14212 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5203 -22.5203 -22.0451 -22.0451 -22.0440 -22.0440 -17.0707 -17.0707 -16.9695 -16.9695 -16.9209 -16.9209 -16.5957 -16.5957 -16.4958 -16.4958 -16.4606 -16.4606 -16.4131 -16.4131 -16.3487 -16.3487 -16.3262 -16.3262 -13.2014 -13.2014 -13.1977 -13.1977 -2.2911 -2.2911 -2.1303 -2.1303 -1.2100 -1.2100 -0.9558 -0.9558 -0.9086 -0.9086 -0.6640 -0.6640 0.6701 0.6701 0.8957 0.8957 0.9045 0.9045 1.1289 1.1289 1.2493 1.2493 1.5983 1.5983 1.6451 1.6451 1.6467 1.6467 1.7496 1.7496 1.9019 1.9019 2.0187 2.0187 2.0319 2.0319 2.1254 2.1254 2.3452 2.3452 2.3842 2.3842 2.4182 2.4182 2.4603 2.4603 2.5327 2.5327 9.4860 9.4860 9.4968 9.4968 9.5288 9.5288 11.4183 11.4183 11.4240 11.4241 11.4607 11.4607 12.1003 12.1003 12.2569 12.2619 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 ( 14248 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5203 -22.5203 -22.0449 -22.0449 -22.0443 -22.0443 -17.0372 -17.0372 -16.9387 -16.9387 -16.8772 -16.8772 -16.7070 -16.7070 -16.6118 -16.6118 -16.5138 -16.5138 -16.3660 -16.3660 -16.2953 -16.2953 -16.2529 -16.2529 -13.2028 -13.2028 -13.1990 -13.1990 -2.3139 -2.3139 -2.0885 -2.0885 -1.2298 -1.2298 -0.9326 -0.9326 -0.8569 -0.8569 -0.6801 -0.6801 0.6198 0.6198 0.8556 0.8556 0.9449 0.9449 1.2861 1.2861 1.3317 1.3317 1.5057 1.5057 1.5497 1.5497 1.6459 1.6459 1.6684 1.6684 1.9595 1.9595 1.9784 1.9784 2.1017 2.1017 2.1370 2.1370 2.2825 2.2825 2.3646 2.3646 2.3940 2.3940 2.4809 2.4809 2.4858 2.4858 9.4838 9.4838 9.5167 9.5167 9.5380 9.5380 11.0262 11.0262 11.4055 11.4055 11.4456 11.4457 11.9429 11.9429 12.2077 12.2077 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 ( 14244 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5205 -22.5205 -22.0450 -22.0450 -22.0446 -22.0446 -16.9651 -16.9651 -16.8846 -16.8846 -16.8278 -16.8278 -16.7808 -16.7808 -16.7068 -16.7068 -16.6542 -16.6542 -16.2900 -16.2900 -16.2643 -16.2643 -16.2214 -16.2214 -13.2096 -13.2096 -13.2083 -13.2083 -2.2626 -2.2626 -2.0533 -2.0533 -1.1739 -1.1739 -0.7734 -0.7734 -0.6849 -0.6849 -0.6396 -0.6396 0.5612 0.5612 0.8982 0.8982 0.9803 0.9803 1.0859 1.0859 1.3617 1.3617 1.3854 1.3854 1.4463 1.4463 1.5123 1.5123 1.5762 1.5762 1.8743 1.8743 1.8893 1.8893 2.0893 2.0893 2.1240 2.1240 2.3053 2.3053 2.3451 2.3451 2.3997 2.3997 2.4414 2.4414 2.4784 2.4784 9.4815 9.4815 9.5565 9.5565 9.5758 9.5758 10.7562 10.7562 11.5399 11.5399 11.5897 11.5897 11.8591 11.8591 12.2582 12.2582 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 ( 14205 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5205 -22.5205 -22.0450 -22.0450 -22.0446 -22.0446 -16.9853 -16.9853 -16.9025 -16.9025 -16.8224 -16.8224 -16.7733 -16.7733 -16.6921 -16.6921 -16.6094 -16.6094 -16.3017 -16.3017 -16.2546 -16.2546 -16.2524 -16.2524 -13.2126 -13.2126 -13.2125 -13.2125 -2.1927 -2.1927 -2.0788 -2.0788 -1.0626 -1.0626 -0.8250 -0.8250 -0.6519 -0.6519 -0.5397 -0.5397 0.5931 0.5931 0.8593 0.8593 0.9364 0.9364 1.0032 1.0032 1.2792 1.2792 1.3777 1.3777 1.4437 1.4437 1.4537 1.4537 1.5320 1.5320 1.9291 1.9291 1.9513 1.9513 2.0859 2.0859 2.1280 2.1280 2.2650 2.2650 2.2931 2.2931 2.3549 2.3549 2.3716 2.3716 2.5044 2.5044 9.4987 9.4987 9.5603 9.5603 9.5805 9.5805 10.8356 10.8356 11.6543 11.6543 11.9878 11.9878 12.0306 12.0306 12.3246 12.3246 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 ( 14204 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5204 -22.5204 -22.0451 -22.0451 -22.0442 -22.0442 -17.0500 -17.0500 -16.9555 -16.9555 -16.8940 -16.8940 -16.6695 -16.6695 -16.5513 -16.5513 -16.4755 -16.4755 -16.3874 -16.3874 -16.3375 -16.3375 -16.2767 -16.2767 -13.2074 -13.2074 -13.2060 -13.2060 -2.1921 -2.1921 -2.1457 -2.1457 -1.0604 -1.0604 -0.9556 -0.9556 -0.7374 -0.7374 -0.6548 -0.6548 0.7388 0.7388 0.7471 0.7471 0.8953 0.8953 1.1323 1.1323 1.2544 1.2544 1.4032 1.4032 1.5726 1.5726 1.5931 1.5931 1.6156 1.6156 1.9769 1.9769 2.0343 2.0343 2.0449 2.0449 2.1237 2.1237 2.2387 2.2387 2.3102 2.3102 2.3597 2.3597 2.4308 2.4308 2.5155 2.5155 9.5049 9.5049 9.5233 9.5233 9.5498 9.5498 11.1558 11.1558 11.5016 11.5016 11.9243 11.9243 12.2566 12.2566 12.4438 12.4438 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 ( 14248 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5203 -22.5203 -22.0449 -22.0449 -22.0443 -22.0443 -17.0372 -17.0372 -16.9387 -16.9387 -16.8772 -16.8772 -16.7070 -16.7070 -16.6118 -16.6118 -16.5138 -16.5138 -16.3660 -16.3660 -16.2953 -16.2953 -16.2529 -16.2529 -13.2028 -13.2028 -13.1990 -13.1990 -2.3139 -2.3139 -2.0885 -2.0885 -1.2298 -1.2298 -0.9326 -0.9326 -0.8569 -0.8569 -0.6801 -0.6801 0.6198 0.6198 0.8556 0.8556 0.9449 0.9449 1.2861 1.2861 1.3317 1.3317 1.5057 1.5057 1.5497 1.5497 1.6459 1.6459 1.6684 1.6684 1.9595 1.9595 1.9784 1.9784 2.1017 2.1017 2.1370 2.1370 2.2825 2.2825 2.3646 2.3646 2.3940 2.3940 2.4809 2.4809 2.4858 2.4858 9.4838 9.4838 9.5167 9.5167 9.5380 9.5380 11.0262 11.0262 11.4055 11.4055 11.4456 11.4456 11.9429 11.9429 12.2077 12.2077 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 ( 14183 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5202 -22.5202 -22.0448 -22.0448 -22.0442 -22.0442 -17.0541 -17.0541 -16.9536 -16.9536 -16.8287 -16.8287 -16.7804 -16.7804 -16.5414 -16.5414 -16.4755 -16.4755 -16.3931 -16.3931 -16.3368 -16.3368 -16.2388 -16.2388 -13.1980 -13.1980 -13.1921 -13.1921 -2.3694 -2.3694 -2.0954 -2.0954 -1.2918 -1.2918 -1.0908 -1.0908 -0.8664 -0.8664 -0.7158 -0.7158 0.6093 0.6093 0.8940 0.8940 0.9119 0.9119 1.3626 1.3626 1.4355 1.4355 1.5227 1.5227 1.6162 1.6162 1.6992 1.6992 1.7227 1.7227 1.9757 1.9757 2.0686 2.0686 2.1006 2.1006 2.2155 2.2155 2.2811 2.2811 2.3400 2.3400 2.4155 2.4155 2.4426 2.4426 2.5524 2.5524 9.4857 9.4857 9.4903 9.4903 9.5136 9.5136 11.0937 11.0937 11.2533 11.2533 11.3397 11.3397 11.9253 11.9253 12.0927 12.0927 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 ( 14235 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5204 -22.5204 -22.0450 -22.0450 -22.0445 -22.0445 -17.0212 -17.0212 -16.9190 -16.9190 -16.8249 -16.8249 -16.7757 -16.7757 -16.6587 -16.6587 -16.5063 -16.5063 -16.3637 -16.3637 -16.2815 -16.2815 -16.2440 -16.2440 -13.2107 -13.2107 -13.2099 -13.2099 -2.1941 -2.1941 -2.1004 -2.1004 -1.0534 -1.0534 -0.8730 -0.8730 -0.6920 -0.6920 -0.6111 -0.6111 0.6418 0.6418 0.8045 0.8045 0.9370 0.9370 1.1108 1.1108 1.2552 1.2552 1.4028 1.4028 1.4299 1.4299 1.5271 1.5271 1.5758 1.5758 1.9744 1.9744 2.0275 2.0275 2.0468 2.0468 2.1410 2.1410 2.2315 2.2315 2.2905 2.2905 2.3016 2.3016 2.4536 2.4536 2.4668 2.4668 9.5110 9.5110 9.5356 9.5356 9.5714 9.5714 10.9656 10.9656 11.5664 11.5664 11.8718 11.8718 12.3435 12.3435 12.3688 12.3688 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 ( 14204 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5204 -22.5204 -22.0451 -22.0451 -22.0442 -22.0442 -17.0500 -17.0500 -16.9555 -16.9555 -16.8940 -16.8940 -16.6695 -16.6695 -16.5513 -16.5513 -16.4755 -16.4755 -16.3874 -16.3874 -16.3375 -16.3375 -16.2767 -16.2767 -13.2074 -13.2074 -13.2060 -13.2060 -2.1921 -2.1921 -2.1457 -2.1457 -1.0604 -1.0604 -0.9556 -0.9556 -0.7374 -0.7374 -0.6548 -0.6548 0.7388 0.7388 0.7471 0.7471 0.8953 0.8953 1.1323 1.1323 1.2544 1.2544 1.4032 1.4032 1.5726 1.5726 1.5931 1.5931 1.6156 1.6156 1.9769 1.9769 2.0343 2.0343 2.0449 2.0449 2.1237 2.1237 2.2387 2.2387 2.3102 2.3102 2.3597 2.3597 2.4308 2.4308 2.5155 2.5155 9.5049 9.5049 9.5233 9.5233 9.5498 9.5498 11.1558 11.1558 11.5016 11.5016 11.9243 11.9243 12.2566 12.2566 12.4438 12.4438 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 ( 14235 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5204 -22.5204 -22.0450 -22.0450 -22.0445 -22.0445 -17.0212 -17.0212 -16.9190 -16.9190 -16.8249 -16.8249 -16.7757 -16.7757 -16.6587 -16.6587 -16.5063 -16.5063 -16.3637 -16.3637 -16.2815 -16.2815 -16.2440 -16.2440 -13.2107 -13.2107 -13.2099 -13.2099 -2.1941 -2.1941 -2.1004 -2.1004 -1.0534 -1.0534 -0.8730 -0.8730 -0.6920 -0.6920 -0.6111 -0.6111 0.6418 0.6418 0.8045 0.8045 0.9370 0.9370 1.1108 1.1108 1.2552 1.2552 1.4028 1.4028 1.4299 1.4299 1.5271 1.5271 1.5758 1.5758 1.9744 1.9744 2.0275 2.0275 2.0468 2.0468 2.1410 2.1410 2.2315 2.2315 2.2905 2.2905 2.3016 2.3016 2.4536 2.4536 2.4668 2.4668 9.5110 9.5110 9.5356 9.5356 9.5714 9.5714 10.9656 10.9656 11.5664 11.5664 11.8718 11.8718 12.3435 12.3440 12.3688 12.4643 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 ( 14205 PWs) bands (ev): -44.7525 -44.7525 -43.3558 -43.3558 -22.5205 -22.5205 -22.0450 -22.0450 -22.0446 -22.0446 -16.9853 -16.9853 -16.9025 -16.9025 -16.8224 -16.8224 -16.7733 -16.7733 -16.6921 -16.6921 -16.6094 -16.6094 -16.3017 -16.3017 -16.2546 -16.2546 -16.2524 -16.2524 -13.2126 -13.2126 -13.2125 -13.2125 -2.1927 -2.1927 -2.0788 -2.0788 -1.0626 -1.0626 -0.8250 -0.8250 -0.6519 -0.6519 -0.5397 -0.5397 0.5931 0.5931 0.8593 0.8593 0.9364 0.9364 1.0032 1.0032 1.2792 1.2792 1.3777 1.3777 1.4437 1.4437 1.4537 1.4537 1.5320 1.5320 1.9291 1.9291 1.9513 1.9513 2.0859 2.0859 2.1280 2.1280 2.2650 2.2650 2.2931 2.2931 2.3549 2.3549 2.3716 2.3716 2.5044 2.5044 9.4987 9.4987 9.5603 9.5603 9.5805 9.5805 10.8356 10.8356 11.6543 11.6543 11.9878 11.9878 12.0306 12.0306 12.3246 12.3246 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 5.3326 ev ! total energy = -567.82743077 Ry Harris-Foulkes estimate = -567.82743077 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -305.65039861 Ry hartree contribution = 193.26739624 Ry xc contribution = -103.00261352 Ry ewald contribution = -352.44181487 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cs2NaScF6.save init_run : 3.78s CPU 4.04s WALL ( 1 calls) electrons : 112.15s CPU 114.08s WALL ( 1 calls) Called by init_run: wfcinit : 2.91s CPU 3.00s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 97.81s CPU 98.80s WALL ( 9 calls) sum_band : 11.84s CPU 12.21s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.11s CPU 0.11s WALL ( 10 calls) newd : 2.46s CPU 2.86s WALL ( 10 calls) mix_rho : 0.08s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.43s WALL ( 361 calls) cegterg : 91.30s CPU 91.93s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.45s WALL ( 171 calls) addusdens : 0.50s CPU 0.79s WALL ( 9 calls) Called by *egterg: h_psi : 57.99s CPU 58.43s WALL ( 1033 calls) s_psi : 5.26s CPU 5.24s WALL ( 1033 calls) g_psi : 0.11s CPU 0.15s WALL ( 843 calls) cdiaghg : 17.60s CPU 17.85s WALL ( 1014 calls) cegterg:over : 4.56s CPU 4.59s WALL ( 843 calls) cegterg:upda : 4.58s CPU 4.49s WALL ( 843 calls) cegterg:last : 1.19s CPU 1.20s WALL ( 171 calls) cdiaghg:chol : 1.06s CPU 1.07s WALL ( 1014 calls) cdiaghg:inve : 0.82s CPU 0.80s WALL ( 1014 calls) cdiaghg:para : 1.34s CPU 1.43s WALL ( 2028 calls) Called by h_psi: h_psi:vloc : 48.32s CPU 48.71s WALL ( 1033 calls) h_psi:vnl : 9.47s CPU 9.51s WALL ( 1033 calls) add_vuspsi : 5.19s CPU 5.24s WALL ( 1033 calls) General routines calbec : 5.65s CPU 5.65s WALL ( 1204 calls) fft : 0.24s CPU 0.27s WALL ( 294 calls) ffts : 0.04s CPU 0.03s WALL ( 76 calls) fftw : 52.80s CPU 53.16s WALL ( 223168 calls) interpolate : 0.10s CPU 0.10s WALL ( 76 calls) Parallel routines fft_scatter : 17.21s CPU 16.94s WALL ( 223538 calls) PWSCF : 2m 1.26s CPU 2m 5.76s WALL This run was terminated on: 17:38:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=