Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:24: 5 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 132 92 25 6006 3510 503 Max 133 93 26 6008 3527 507 Sum 4753 3319 913 216255 126693 18149 bravais-lattice index = 14 lattice parameter (alat) = 12.2800 a.u. unit-cell volume = 1309.4323 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 457.0000 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)= 12.280028 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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. # 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) Bi 15.00 208.98040 Bi( 1.00) Na 9.00 22.98980 Na( 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: 216255 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 126693 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 884, 100) NL pseudopotentials 1.73 Mb ( 442, 256) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.05 Mb ( 6008) G-vector shells 0.01 Mb ( 1061) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.40 Mb ( 884, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.78 Mb ( 256, 2, 100) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 83.91648, renormalised to 84.00000 Starting wfc are 96 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 6.1 secs per-process dynamical memory: 152.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 18.7 secs total energy = -623.44130150 Ry Harris-Foulkes estimate = -624.71920095 Ry estimated scf accuracy < 1.62636055 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-03, avg # of iterations = 3.7 total cpu time spent up to now is 31.9 secs total energy = -623.67891206 Ry Harris-Foulkes estimate = -624.77414252 Ry estimated scf accuracy < 2.35901936 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-03, avg # of iterations = 2.1 total cpu time spent up to now is 42.8 secs total energy = -624.19321560 Ry Harris-Foulkes estimate = -624.20155337 Ry estimated scf accuracy < 0.02410962 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-05, avg # of iterations = 7.6 total cpu time spent up to now is 58.8 secs total energy = -624.19944163 Ry Harris-Foulkes estimate = -624.19927604 Ry estimated scf accuracy < 0.00020623 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 7.3 total cpu time spent up to now is 77.5 secs total energy = -624.19954837 Ry Harris-Foulkes estimate = -624.19954309 Ry estimated scf accuracy < 0.00001411 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 2.3 total cpu time spent up to now is 89.4 secs total energy = -624.19955281 Ry Harris-Foulkes estimate = -624.19955198 Ry estimated scf accuracy < 0.00000130 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 2.5 total cpu time spent up to now is 101.6 secs total energy = -624.19955318 Ry Harris-Foulkes estimate = -624.19955317 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-11, avg # of iterations = 4.0 total cpu time spent up to now is 116.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15905 PWs) bands (ev): -44.6182 -44.6182 -18.5399 -18.5399 -18.5399 -18.5399 -17.1752 -17.1752 -16.9986 -16.9986 -16.9308 -16.9308 -16.9308 -16.9308 -16.8463 -16.8463 -16.8463 -16.8463 -16.4829 -16.4829 -16.3465 -16.3465 -16.3465 -16.3465 -15.3112 -15.3112 -14.8182 -14.8182 -14.8182 -14.8182 -13.5941 -13.5941 -13.5806 -13.5806 -4.5666 -4.5666 -2.7504 -2.7504 -2.4894 -2.4894 -1.5513 -1.5513 -1.5513 -1.5513 -1.2112 -1.2112 -1.2112 -1.2112 -0.0052 -0.0052 0.6051 0.6051 0.6051 0.6051 1.9045 1.9045 1.9045 1.9045 1.9131 1.9131 1.9781 1.9781 1.9781 1.9781 2.0065 2.0065 2.1620 2.1620 2.1620 2.1620 2.1655 2.1655 2.3403 2.3403 2.3414 2.3414 2.3414 2.3414 2.3727 2.3727 2.3727 2.3727 3.9766 3.9766 8.5500 8.5500 9.8469 9.8469 9.8469 9.8469 10.5833 10.5833 10.6378 10.6378 10.6378 10.6378 12.8510 12.8510 13.0303 13.0303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15827 PWs) bands (ev): -44.6182 -44.6182 -18.5415 -18.5415 -18.5414 -18.5414 -17.1853 -17.1853 -16.9837 -16.9837 -16.9369 -16.9369 -16.9119 -16.9119 -16.8292 -16.8292 -16.8219 -16.8219 -16.5040 -16.5040 -16.3660 -16.3660 -16.3656 -16.3656 -15.3113 -15.3113 -14.8161 -14.8161 -14.8158 -14.8158 -13.5990 -13.5990 -13.5882 -13.5882 -4.5434 -4.5434 -2.6891 -2.6891 -2.4676 -2.4676 -1.4841 -1.4841 -1.4347 -1.4347 -1.1969 -1.1969 -1.1238 -1.1238 -0.0398 -0.0398 0.5044 0.5044 0.6050 0.6050 1.8372 1.8372 1.8562 1.8562 1.8585 1.8585 1.9234 1.9234 1.9342 1.9342 2.0010 2.0010 2.0187 2.0187 2.0697 2.0697 2.1114 2.1114 2.2205 2.2205 2.2944 2.2944 2.3049 2.3049 2.3358 2.3358 2.3652 2.3652 4.1849 4.1849 8.6669 8.6669 9.9264 9.9264 10.1029 10.1029 10.9290 10.9290 10.9350 10.9350 11.0989 11.0989 12.5888 12.5888 12.9702 12.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15853 PWs) bands (ev): -44.6182 -44.6182 -18.5440 -18.5440 -18.5440 -18.5440 -17.1977 -17.1977 -16.9711 -16.9711 -16.9434 -16.9434 -16.8687 -16.8687 -16.7966 -16.7966 -16.7822 -16.7822 -16.5443 -16.5443 -16.4016 -16.4016 -16.4004 -16.4004 -15.3114 -15.3114 -14.8128 -14.8128 -14.8121 -14.8121 -13.6057 -13.6057 -13.6016 -13.6016 -4.5053 -4.5053 -2.5579 -2.5579 -2.4638 -2.4638 -1.3335 -1.3335 -1.2096 -1.2096 -1.1617 -1.1617 -0.9980 -0.9980 -0.1526 -0.1526 0.3734 0.3734 0.6000 0.6000 1.5602 1.5602 1.7326 1.7326 1.7570 1.7570 1.7640 1.7640 1.8572 1.8572 1.8819 1.8819 1.9255 1.9255 1.9678 1.9678 2.0846 2.0846 2.1622 2.1622 2.2572 2.2572 2.2702 2.2702 2.2799 2.2799 2.3489 2.3489 4.4749 4.4749 8.8521 8.8521 10.2067 10.2067 10.5976 10.5976 11.6683 11.6683 11.6753 11.6753 12.0509 12.0509 12.3952 12.3953 12.6581 12.6602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15827 PWs) bands (ev): -44.6182 -44.6182 -18.5415 -18.5415 -18.5414 -18.5414 -17.1853 -17.1853 -16.9837 -16.9837 -16.9369 -16.9369 -16.9119 -16.9119 -16.8292 -16.8292 -16.8219 -16.8219 -16.5040 -16.5040 -16.3660 -16.3660 -16.3656 -16.3656 -15.3113 -15.3113 -14.8161 -14.8161 -14.8158 -14.8158 -13.5990 -13.5990 -13.5882 -13.5882 -4.5434 -4.5434 -2.6891 -2.6891 -2.4676 -2.4676 -1.4841 -1.4841 -1.4347 -1.4347 -1.1969 -1.1969 -1.1238 -1.1238 -0.0398 -0.0398 0.5044 0.5044 0.6050 0.6050 1.8372 1.8372 1.8562 1.8562 1.8585 1.8585 1.9234 1.9234 1.9342 1.9342 2.0010 2.0010 2.0187 2.0187 2.0697 2.0697 2.1114 2.1114 2.2205 2.2205 2.2944 2.2944 2.3049 2.3049 2.3358 2.3358 2.3652 2.3652 4.1849 4.1849 8.6669 8.6669 9.9264 9.9264 10.1029 10.1029 10.9290 10.9290 10.9350 10.9350 11.0989 11.0989 12.5888 12.5888 12.9704 12.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15845 PWs) bands (ev): -44.6182 -44.6182 -18.5433 -18.5433 -18.5398 -18.5398 -17.1768 -17.1768 -16.9860 -16.9860 -16.9320 -16.9320 -16.9230 -16.9230 -16.8459 -16.8459 -16.8054 -16.8054 -16.5079 -16.5079 -16.3779 -16.3779 -16.3466 -16.3466 -15.3113 -15.3113 -14.8182 -14.8182 -14.8166 -14.8166 -13.6008 -13.6008 -13.5905 -13.5905 -4.5379 -4.5379 -2.6743 -2.6743 -2.4553 -2.4553 -1.4900 -1.4900 -1.3713 -1.3713 -1.1569 -1.1569 -1.1192 -1.1192 -0.0349 -0.0349 0.5278 0.5278 0.5450 0.5450 1.7790 1.7790 1.8062 1.8062 1.9029 1.9029 1.9358 1.9358 1.9363 1.9363 1.9578 1.9578 2.0102 2.0102 2.0206 2.0206 2.0793 2.0793 2.2138 2.2138 2.2477 2.2477 2.2747 2.2747 2.3251 2.3251 2.3600 2.3600 4.2393 4.2393 8.7136 8.7136 9.9516 9.9516 10.2211 10.2211 10.8849 10.8849 10.9904 10.9904 11.4099 11.4099 12.6042 12.6042 12.8899 12.8899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15834 PWs) bands (ev): -44.6182 -44.6182 -18.5448 -18.5448 -18.5414 -18.5414 -17.1726 -17.1726 -16.9762 -16.9762 -16.9417 -16.9417 -16.8942 -16.8942 -16.8270 -16.8270 -16.8135 -16.8135 -16.5163 -16.5163 -16.3898 -16.3898 -16.3660 -16.3660 -15.3114 -15.3114 -14.8196 -14.8196 -14.8160 -14.8160 -13.6073 -13.6073 -13.6015 -13.6015 -4.5083 -4.5083 -2.5764 -2.5764 -2.4353 -2.4353 -1.3759 -1.3759 -1.1628 -1.1628 -1.1289 -1.1289 -0.9983 -0.9983 -0.0870 -0.0870 0.3868 0.3868 0.5479 0.5479 1.5831 1.5831 1.6690 1.6690 1.7368 1.7368 1.8293 1.8293 1.8707 1.8707 1.8943 1.8943 1.9188 1.9188 2.0054 2.0054 2.0279 2.0279 2.1350 2.1350 2.1886 2.1886 2.2274 2.2274 2.2856 2.2856 2.3363 2.3363 4.4705 4.4705 8.9046 8.9046 10.2385 10.2385 10.6303 10.6303 11.3258 11.3258 11.5014 11.5014 12.2003 12.2003 12.4650 12.4650 12.5952 12.5954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15818 PWs) bands (ev): -44.6182 -44.6182 -18.5440 -18.5440 -18.5439 -18.5439 -17.1769 -17.1769 -16.9721 -16.9721 -16.9456 -16.9456 -16.8727 -16.8727 -16.8324 -16.8324 -16.7887 -16.7887 -16.5298 -16.5298 -16.4012 -16.4012 -16.3783 -16.3783 -15.3115 -15.3115 -14.8208 -14.8208 -14.8124 -14.8124 -13.6082 -13.6082 -13.6073 -13.6073 -4.4954 -4.4954 -2.4961 -2.4961 -2.4692 -2.4692 -1.2346 -1.2346 -1.2176 -1.2176 -1.0445 -1.0445 -0.9774 -0.9774 -0.1274 -0.1274 0.3396 0.3396 0.5443 0.5443 1.4950 1.4950 1.5998 1.5998 1.6972 1.6972 1.7495 1.7495 1.8442 1.8442 1.9077 1.9077 1.9300 1.9300 1.9508 1.9508 2.0659 2.0659 2.0819 2.0819 2.1560 2.1560 2.2172 2.2172 2.2622 2.2622 2.3309 2.3309 4.5577 4.5577 8.9834 8.9834 10.4339 10.4339 10.7615 10.7615 11.7039 11.7039 11.9937 11.9937 12.0759 12.0759 12.4224 12.4224 12.4915 12.4915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15815 PWs) bands (ev): -44.6182 -44.6182 -18.5440 -18.5440 -18.5418 -18.5418 -17.1844 -17.1844 -16.9769 -16.9769 -16.9409 -16.9409 -16.8995 -16.8995 -16.8227 -16.8227 -16.7884 -16.7884 -16.5273 -16.5273 -16.4010 -16.4010 -16.3611 -16.3611 -15.3114 -15.3114 -14.8186 -14.8186 -14.8124 -14.8124 -13.6046 -13.6046 -13.5975 -13.5975 -4.5174 -4.5174 -2.6070 -2.6070 -2.4490 -2.4490 -1.3897 -1.3897 -1.2665 -1.2665 -1.1688 -1.1688 -1.0337 -1.0337 -0.0819 -0.0819 0.4071 0.4071 0.5823 0.5823 1.6857 1.6857 1.7593 1.7593 1.7818 1.7818 1.8195 1.8195 1.8844 1.8844 1.9001 1.9001 1.9825 1.9825 2.0316 2.0316 2.0747 2.0747 2.1365 2.1365 2.1916 2.1916 2.2659 2.2659 2.3033 2.3033 2.3447 2.3447 4.3948 4.3948 8.8233 8.8233 10.1384 10.1384 10.4322 10.4322 11.1755 11.1755 11.5252 11.5252 11.7553 11.7553 12.3693 12.3693 12.8310 12.8311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15853 PWs) bands (ev): -44.6182 -44.6182 -18.5440 -18.5440 -18.5440 -18.5440 -17.1977 -17.1977 -16.9711 -16.9711 -16.9434 -16.9434 -16.8687 -16.8687 -16.7966 -16.7966 -16.7822 -16.7822 -16.5443 -16.5443 -16.4016 -16.4016 -16.4004 -16.4004 -15.3114 -15.3114 -14.8128 -14.8128 -14.8121 -14.8121 -13.6057 -13.6057 -13.6016 -13.6016 -4.5053 -4.5053 -2.5579 -2.5579 -2.4638 -2.4638 -1.3335 -1.3335 -1.2096 -1.2096 -1.1617 -1.1617 -0.9980 -0.9980 -0.1526 -0.1526 0.3734 0.3734 0.6000 0.6000 1.5602 1.5602 1.7326 1.7326 1.7570 1.7570 1.7640 1.7640 1.8572 1.8572 1.8819 1.8819 1.9255 1.9255 1.9678 1.9678 2.0846 2.0846 2.1622 2.1622 2.2572 2.2572 2.2702 2.2702 2.2799 2.2799 2.3489 2.3489 4.4749 4.4749 8.8521 8.8521 10.2067 10.2067 10.5976 10.5976 11.6683 11.6683 11.6753 11.6753 12.0509 12.0509 12.3952 12.3954 12.6573 12.6602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15834 PWs) bands (ev): -44.6182 -44.6182 -18.5448 -18.5448 -18.5414 -18.5414 -17.1726 -17.1726 -16.9762 -16.9762 -16.9417 -16.9417 -16.8942 -16.8942 -16.8270 -16.8270 -16.8135 -16.8135 -16.5163 -16.5163 -16.3898 -16.3898 -16.3660 -16.3660 -15.3114 -15.3114 -14.8196 -14.8196 -14.8160 -14.8160 -13.6073 -13.6073 -13.6015 -13.6015 -4.5083 -4.5083 -2.5764 -2.5764 -2.4353 -2.4353 -1.3759 -1.3759 -1.1628 -1.1628 -1.1289 -1.1289 -0.9983 -0.9983 -0.0870 -0.0870 0.3868 0.3868 0.5479 0.5479 1.5831 1.5831 1.6690 1.6690 1.7368 1.7368 1.8293 1.8293 1.8707 1.8707 1.8943 1.8943 1.9188 1.9188 2.0054 2.0054 2.0279 2.0279 2.1350 2.1350 2.1886 2.1886 2.2274 2.2274 2.2856 2.2856 2.3363 2.3363 4.4705 4.4705 8.9046 8.9046 10.2385 10.2385 10.6303 10.6303 11.3258 11.3258 11.5014 11.5014 12.2003 12.2003 12.4650 12.4650 12.5951 12.5952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15792 PWs) bands (ev): -44.6182 -44.6182 -18.5452 -18.5452 -18.5397 -18.5397 -17.1217 -17.1217 -16.9844 -16.9844 -16.9374 -16.9374 -16.9340 -16.9340 -16.8645 -16.8645 -16.8453 -16.8453 -16.4841 -16.4841 -16.3654 -16.3654 -16.3468 -16.3468 -15.3115 -15.3115 -14.8324 -14.8324 -14.8182 -14.8182 -13.6116 -13.6116 -13.6064 -13.6064 -4.5003 -4.5003 -2.5546 -2.5546 -2.3976 -2.3976 -1.3844 -1.3844 -1.0491 -1.0491 -0.9922 -0.9922 -0.9401 -0.9401 -0.0564 -0.0564 0.4048 0.4048 0.4534 0.4534 1.4189 1.4189 1.4970 1.4970 1.7358 1.7358 1.7967 1.7967 1.8109 1.8109 1.8705 1.8705 1.9018 1.9018 1.9494 1.9494 1.9753 1.9753 2.1292 2.1292 2.1565 2.1565 2.2136 2.2136 2.2183 2.2183 2.3532 2.3532 4.5511 4.5511 9.0411 9.0411 10.3874 10.3874 10.9587 10.9587 11.3302 11.3302 11.3712 11.3712 12.1376 12.1376 12.5984 12.5985 12.9191 12.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15832 PWs) bands (ev): -44.6182 -44.6182 -18.5446 -18.5446 -18.5413 -18.5413 -17.1263 -17.1263 -16.9779 -16.9779 -16.9519 -16.9519 -16.9061 -16.9061 -16.8796 -16.8796 -16.8255 -16.8255 -16.4916 -16.4916 -16.3662 -16.3662 -16.3588 -16.3588 -15.3115 -15.3115 -14.8332 -14.8332 -14.8160 -14.8160 -13.6124 -13.6124 -13.6097 -13.6097 -4.4923 -4.4923 -2.5085 -2.5085 -2.4136 -2.4136 -1.3099 -1.3099 -1.0801 -1.0801 -0.9446 -0.9446 -0.9160 -0.9160 -0.0680 -0.0680 0.3546 0.3546 0.4536 0.4536 1.3780 1.3780 1.5192 1.5192 1.5979 1.5979 1.7871 1.7871 1.8306 1.8306 1.8700 1.8700 1.8933 1.8933 1.9549 1.9549 2.0063 2.0063 2.0858 2.0858 2.1348 2.1348 2.1740 2.1740 2.2049 2.2049 2.3387 2.3387 4.6020 4.6020 9.1066 9.1066 10.5908 10.5908 10.9927 10.9927 11.4766 11.4766 11.6070 11.6070 11.9563 11.9563 12.6162 12.6163 12.8372 12.8373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15818 PWs) bands (ev): -44.6182 -44.6182 -18.5440 -18.5440 -18.5439 -18.5439 -17.1769 -17.1769 -16.9721 -16.9721 -16.9456 -16.9456 -16.8727 -16.8727 -16.8324 -16.8324 -16.7887 -16.7887 -16.5298 -16.5298 -16.4012 -16.4012 -16.3783 -16.3783 -15.3115 -15.3115 -14.8208 -14.8208 -14.8124 -14.8124 -13.6082 -13.6082 -13.6073 -13.6073 -4.4954 -4.4954 -2.4961 -2.4961 -2.4692 -2.4692 -1.2346 -1.2346 -1.2176 -1.2176 -1.0445 -1.0445 -0.9774 -0.9774 -0.1274 -0.1274 0.3396 0.3396 0.5443 0.5443 1.4950 1.4950 1.5998 1.5998 1.6972 1.6972 1.7495 1.7495 1.8442 1.8442 1.9077 1.9077 1.9300 1.9300 1.9508 1.9508 2.0659 2.0659 2.0819 2.0819 2.1560 2.1560 2.2172 2.2172 2.2622 2.2622 2.3309 2.3309 4.5577 4.5577 8.9834 8.9834 10.4339 10.4339 10.7615 10.7615 11.7039 11.7039 11.9937 11.9937 12.0759 12.0759 12.4224 12.4224 12.4915 12.4915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15834 PWs) bands (ev): -44.6182 -44.6182 -18.5448 -18.5448 -18.5414 -18.5414 -17.1726 -17.1726 -16.9762 -16.9762 -16.9417 -16.9417 -16.8942 -16.8942 -16.8270 -16.8270 -16.8135 -16.8135 -16.5163 -16.5163 -16.3898 -16.3898 -16.3660 -16.3660 -15.3114 -15.3114 -14.8196 -14.8196 -14.8160 -14.8160 -13.6073 -13.6073 -13.6015 -13.6015 -4.5083 -4.5083 -2.5764 -2.5764 -2.4353 -2.4353 -1.3759 -1.3759 -1.1628 -1.1628 -1.1289 -1.1289 -0.9983 -0.9983 -0.0870 -0.0870 0.3868 0.3868 0.5479 0.5479 1.5831 1.5831 1.6690 1.6690 1.7368 1.7368 1.8293 1.8293 1.8707 1.8707 1.8943 1.8943 1.9188 1.9188 2.0054 2.0054 2.0279 2.0279 2.1350 2.1350 2.1886 2.1886 2.2274 2.2274 2.2856 2.2856 2.3363 2.3363 4.4705 4.4705 8.9046 8.9046 10.2385 10.2385 10.6303 10.6303 11.3258 11.3258 11.5014 11.5014 12.2003 12.2003 12.4650 12.4650 12.5952 12.5954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15815 PWs) bands (ev): -44.6182 -44.6182 -18.5440 -18.5440 -18.5418 -18.5418 -17.1844 -17.1844 -16.9769 -16.9769 -16.9409 -16.9409 -16.8995 -16.8995 -16.8227 -16.8227 -16.7884 -16.7884 -16.5273 -16.5273 -16.4010 -16.4010 -16.3611 -16.3611 -15.3114 -15.3114 -14.8186 -14.8186 -14.8124 -14.8124 -13.6046 -13.6046 -13.5975 -13.5975 -4.5174 -4.5174 -2.6070 -2.6070 -2.4490 -2.4490 -1.3897 -1.3897 -1.2665 -1.2665 -1.1688 -1.1688 -1.0337 -1.0337 -0.0819 -0.0819 0.4071 0.4071 0.5823 0.5823 1.6857 1.6857 1.7593 1.7593 1.7818 1.7818 1.8195 1.8195 1.8844 1.8844 1.9001 1.9001 1.9825 1.9825 2.0316 2.0316 2.0747 2.0747 2.1365 2.1365 2.1916 2.1916 2.2659 2.2659 2.3033 2.3033 2.3447 2.3447 4.3948 4.3948 8.8233 8.8233 10.1384 10.1384 10.4322 10.4322 11.1755 11.1755 11.5252 11.5252 11.7553 11.7553 12.3693 12.3693 12.8309 12.8310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15816 PWs) bands (ev): -44.6182 -44.6182 -18.5444 -18.5444 -18.5423 -18.5423 -17.1480 -17.1480 -16.9757 -16.9757 -16.9481 -16.9481 -16.8947 -16.8947 -16.8672 -16.8672 -16.8024 -16.8024 -16.5099 -16.5099 -16.3848 -16.3848 -16.3584 -16.3584 -15.3115 -15.3115 -14.8289 -14.8289 -14.8142 -14.8142 -13.6109 -13.6109 -13.6087 -13.6087 -4.4936 -4.4936 -2.5017 -2.5017 -2.4361 -2.4361 -1.2751 -1.2751 -1.1418 -1.1418 -0.9912 -0.9912 -0.9398 -0.9398 -0.0799 -0.0799 0.3440 0.3440 0.4802 0.4802 1.4653 1.4653 1.5540 1.5540 1.6082 1.6082 1.7860 1.7860 1.8362 1.8362 1.8994 1.8994 1.9287 1.9287 1.9389 1.9389 2.0509 2.0509 2.0774 2.0774 2.1172 2.1172 2.1377 2.1377 2.2763 2.2763 2.3053 2.3053 4.5849 4.5849 9.0650 9.0650 10.5574 10.5574 10.8694 10.8694 11.5691 11.5691 11.8001 11.8001 12.0413 12.0413 12.2669 12.2669 12.7989 12.7989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15818 PWs) bands (ev): -44.6182 -44.6182 -18.5440 -18.5440 -18.5439 -18.5439 -17.1769 -17.1769 -16.9721 -16.9721 -16.9456 -16.9456 -16.8727 -16.8727 -16.8324 -16.8324 -16.7887 -16.7887 -16.5298 -16.5298 -16.4012 -16.4012 -16.3783 -16.3783 -15.3115 -15.3115 -14.8208 -14.8208 -14.8124 -14.8124 -13.6082 -13.6082 -13.6073 -13.6073 -4.4954 -4.4954 -2.4961 -2.4961 -2.4692 -2.4692 -1.2346 -1.2346 -1.2176 -1.2176 -1.0445 -1.0445 -0.9774 -0.9774 -0.1274 -0.1274 0.3396 0.3396 0.5443 0.5443 1.4950 1.4950 1.5998 1.5998 1.6972 1.6972 1.7495 1.7495 1.8442 1.8442 1.9077 1.9077 1.9300 1.9300 1.9508 1.9508 2.0659 2.0659 2.0819 2.0819 2.1560 2.1560 2.2172 2.2172 2.2622 2.2622 2.3309 2.3309 4.5577 4.5577 8.9834 8.9834 10.4339 10.4339 10.7615 10.7615 11.7039 11.7039 11.9937 11.9937 12.0759 12.0759 12.4224 12.4224 12.4915 12.4915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15816 PWs) bands (ev): -44.6182 -44.6182 -18.5444 -18.5444 -18.5423 -18.5423 -17.1480 -17.1480 -16.9757 -16.9757 -16.9481 -16.9481 -16.8947 -16.8947 -16.8672 -16.8672 -16.8024 -16.8024 -16.5099 -16.5099 -16.3848 -16.3848 -16.3584 -16.3584 -15.3115 -15.3115 -14.8289 -14.8289 -14.8142 -14.8142 -13.6109 -13.6109 -13.6087 -13.6087 -4.4936 -4.4936 -2.5017 -2.5017 -2.4361 -2.4361 -1.2751 -1.2751 -1.1418 -1.1418 -0.9912 -0.9912 -0.9398 -0.9398 -0.0799 -0.0799 0.3440 0.3440 0.4802 0.4802 1.4653 1.4653 1.5540 1.5540 1.6082 1.6082 1.7860 1.7860 1.8362 1.8362 1.8994 1.8994 1.9287 1.9287 1.9389 1.9389 2.0509 2.0509 2.0774 2.0774 2.1172 2.1172 2.1377 2.1377 2.2763 2.2763 2.3053 2.3053 4.5849 4.5849 9.0650 9.0650 10.5574 10.5574 10.8694 10.8694 11.5691 11.5691 11.8001 11.8001 12.0413 12.0413 12.2669 12.2669 12.7989 12.7989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15832 PWs) bands (ev): -44.6182 -44.6182 -18.5446 -18.5446 -18.5413 -18.5413 -17.1263 -17.1263 -16.9779 -16.9779 -16.9519 -16.9519 -16.9061 -16.9061 -16.8796 -16.8796 -16.8255 -16.8255 -16.4916 -16.4916 -16.3662 -16.3662 -16.3588 -16.3588 -15.3115 -15.3115 -14.8332 -14.8332 -14.8160 -14.8160 -13.6124 -13.6124 -13.6097 -13.6097 -4.4923 -4.4923 -2.5085 -2.5085 -2.4136 -2.4136 -1.3099 -1.3099 -1.0801 -1.0801 -0.9446 -0.9446 -0.9160 -0.9160 -0.0680 -0.0680 0.3546 0.3546 0.4536 0.4536 1.3780 1.3780 1.5192 1.5192 1.5979 1.5979 1.7871 1.7871 1.8306 1.8306 1.8700 1.8700 1.8933 1.8933 1.9549 1.9549 2.0063 2.0063 2.0858 2.0858 2.1348 2.1348 2.1740 2.1740 2.2049 2.2049 2.3387 2.3387 4.6020 4.6020 9.1066 9.1066 10.5908 10.5908 10.9927 10.9927 11.4766 11.4766 11.6070 11.6070 11.9563 11.9563 12.6162 12.6162 12.8372 12.8372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 5.8447 ev ! total energy = -624.19955321 Ry Harris-Foulkes estimate = -624.19955321 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -338.75198691 Ry hartree contribution = 215.21286284 Ry xc contribution = -117.74264263 Ry ewald contribution = -382.91778651 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2NaBiF6.save init_run : 3.84s CPU 4.06s WALL ( 1 calls) electrons : 109.21s CPU 110.86s WALL ( 1 calls) Called by init_run: wfcinit : 2.97s CPU 3.02s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 94.84s CPU 95.50s WALL ( 8 calls) sum_band : 11.96s CPU 12.40s WALL ( 8 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.13s CPU 0.14s WALL ( 9 calls) newd : 2.34s CPU 2.90s WALL ( 9 calls) mix_rho : 0.09s CPU 0.09s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.42s WALL ( 323 calls) cegterg : 88.86s CPU 89.49s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.38s WALL ( 152 calls) addusdens : 0.61s CPU 1.01s WALL ( 8 calls) Called by *egterg: h_psi : 56.48s CPU 56.92s WALL ( 853 calls) s_psi : 5.16s CPU 5.14s WALL ( 853 calls) g_psi : 0.16s CPU 0.16s WALL ( 682 calls) cdiaghg : 15.96s CPU 16.13s WALL ( 834 calls) cegterg:over : 4.96s CPU 4.94s WALL ( 682 calls) cegterg:upda : 4.45s CPU 4.50s WALL ( 682 calls) cegterg:last : 1.26s CPU 1.27s WALL ( 152 calls) cdiaghg:chol : 0.95s CPU 0.98s WALL ( 834 calls) cdiaghg:inve : 0.79s CPU 0.73s WALL ( 834 calls) cdiaghg:para : 1.30s CPU 1.32s WALL ( 1668 calls) Called by h_psi: h_psi:vloc : 46.77s CPU 47.17s WALL ( 853 calls) h_psi:vnl : 9.29s CPU 9.36s WALL ( 853 calls) add_vuspsi : 4.91s CPU 4.96s WALL ( 853 calls) General routines calbec : 5.81s CPU 5.84s WALL ( 1005 calls) fft : 0.30s CPU 0.30s WALL ( 263 calls) ffts : 0.03s CPU 0.03s WALL ( 68 calls) fftw : 50.25s CPU 50.69s WALL ( 208900 calls) interpolate : 0.11s CPU 0.11s WALL ( 68 calls) Parallel routines fft_scatter : 16.05s CPU 16.21s WALL ( 209231 calls) PWSCF : 1m59.12s CPU 2m 2.49s WALL This run was terminated on: 14:26: 8 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=