Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:59:18 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 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 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 73 51 14 3546 2062 298 Max 74 52 15 3552 2090 302 Sum 5317 3697 1027 255571 149509 21595 bravais-lattice index = 14 lattice parameter (alat) = 12.9882 a.u. unit-cell volume = 1549.2993 (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)= 12.988234 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) Bi 15.00 208.98040 Bi( 1.00) Rb 9.00 85.46780 Rb( 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: 255571 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 149509 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 526, 100) NL pseudopotentials 1.11 Mb ( 263, 276) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3549) G-vector shells 0.01 Mb ( 1111) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.21 Mb ( 526, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.84 Mb ( 276, 2, 100) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 83.89992, renormalised to 84.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 145.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 21.7 secs total energy = -585.16595590 Ry Harris-Foulkes estimate = -586.63092186 Ry estimated scf accuracy < 1.85546082 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 3.5 total cpu time spent up to now is 36.3 secs total energy = -585.40501108 Ry Harris-Foulkes estimate = -586.77191494 Ry estimated scf accuracy < 3.02183569 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 2.0 total cpu time spent up to now is 48.1 secs total energy = -586.05420867 Ry Harris-Foulkes estimate = -586.06404766 Ry estimated scf accuracy < 0.02918229 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-05, avg # of iterations = 12.9 total cpu time spent up to now is 68.5 secs total energy = -586.06158586 Ry Harris-Foulkes estimate = -586.06146916 Ry estimated scf accuracy < 0.00047538 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.66E-07, avg # of iterations = 10.5 total cpu time spent up to now is 90.4 secs total energy = -586.06175885 Ry Harris-Foulkes estimate = -586.06176416 Ry estimated scf accuracy < 0.00002967 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-08, avg # of iterations = 2.5 total cpu time spent up to now is 103.6 secs total energy = -586.06176853 Ry Harris-Foulkes estimate = -586.06176771 Ry estimated scf accuracy < 0.00000237 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 4.0 total cpu time spent up to now is 118.0 secs total energy = -586.06176953 Ry Harris-Foulkes estimate = -586.06176957 Ry estimated scf accuracy < 0.00000030 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-10, avg # of iterations = 2.0 total cpu time spent up to now is 130.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18763 PWs) bands (ev): -19.8083 -19.8083 -19.0584 -19.0584 -19.0584 -19.0584 -17.4289 -17.4289 -17.3071 -17.3071 -17.3071 -17.3071 -17.2336 -17.2336 -17.2112 -17.2112 -17.2112 -17.2112 -15.8853 -15.8853 -15.4280 -15.4280 -15.4280 -15.4280 -14.7319 -14.7319 -14.7222 -14.7222 -4.9528 -4.9528 -4.6909 -4.6909 -3.8820 -3.8820 -3.8820 -3.8820 -3.6566 -3.6566 -3.4496 -3.4496 -2.3215 -2.3215 -2.3215 -2.3215 -2.0203 -2.0203 -2.0203 -2.0203 -0.1343 -0.1343 0.4593 0.4593 0.4593 0.4593 1.2752 1.2752 1.2752 1.2752 1.2784 1.2784 1.3895 1.3895 1.3895 1.3895 1.5236 1.5236 1.5236 1.5236 1.5517 1.5517 1.5805 1.5805 1.6947 1.6947 1.6947 1.6947 1.8264 1.8264 1.8577 1.8577 1.8577 1.8577 3.6120 3.6120 8.0972 8.0972 9.1955 9.1955 9.3811 9.3811 9.3811 9.3811 9.7005 9.7005 9.7005 9.7005 11.4909 11.4909 11.4909 11.5405 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 0.3062 ( 18732 PWs) bands (ev): -19.8064 -19.8064 -19.0589 -19.0589 -19.0588 -19.0588 -17.4599 -17.4599 -17.3128 -17.3128 -17.3124 -17.3124 -17.2212 -17.2212 -17.2034 -17.2034 -17.1828 -17.1828 -15.8854 -15.8854 -15.4311 -15.4311 -15.4311 -15.4311 -14.7342 -14.7342 -14.7274 -14.7274 -5.1346 -5.1346 -4.5576 -4.5576 -3.8529 -3.8529 -3.7551 -3.7551 -3.5642 -3.5642 -3.4571 -3.4571 -2.2613 -2.2613 -2.2198 -2.2198 -2.0429 -2.0429 -2.0179 -2.0179 -0.3052 -0.3052 0.2105 0.2105 0.2182 0.2182 1.2267 1.2267 1.3084 1.3084 1.3492 1.3492 1.4488 1.4488 1.4790 1.4790 1.4841 1.4841 1.4928 1.4928 1.5025 1.5025 1.5655 1.5655 1.6261 1.6261 1.6855 1.6855 1.7928 1.7928 1.8244 1.8244 1.8301 1.8301 3.8539 3.8539 8.0935 8.0935 9.2196 9.2196 9.5221 9.5221 9.9985 9.9985 10.0960 10.0960 10.1135 10.1135 11.3725 11.3726 11.5201 11.5208 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 0.0000-0.6124 ( 18684 PWs) bands (ev): -19.8045 -19.8045 -19.0593 -19.0593 -19.0593 -19.0593 -17.4848 -17.4848 -17.3175 -17.3175 -17.3169 -17.3169 -17.2131 -17.2131 -17.1964 -17.1964 -17.1572 -17.1572 -15.8854 -15.8854 -15.4343 -15.4343 -15.4342 -15.4342 -14.7346 -14.7346 -14.7345 -14.7345 -5.2442 -5.2442 -4.4888 -4.4888 -3.8228 -3.8228 -3.6590 -3.6590 -3.5302 -3.5302 -3.3741 -3.3741 -2.1598 -2.1598 -2.1063 -2.1063 -2.0744 -2.0744 -2.0333 -2.0333 -0.4718 -0.4718 -0.0340 -0.0340 0.0396 0.0396 1.1224 1.1224 1.2890 1.2890 1.3032 1.3032 1.3106 1.3106 1.4487 1.4487 1.4502 1.4502 1.5603 1.5603 1.6049 1.6049 1.6279 1.6279 1.6620 1.6620 1.7077 1.7077 1.7576 1.7576 1.7865 1.7865 1.8109 1.8109 4.0695 4.0695 8.1204 8.1204 9.4199 9.4200 9.7249 9.7249 10.7912 10.7912 10.8816 10.8816 10.8901 10.8901 11.0341 11.0341 11.1358 11.1360 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 0.2887-0.1021 ( 18732 PWs) bands (ev): -19.8064 -19.8064 -19.0589 -19.0589 -19.0588 -19.0588 -17.4599 -17.4599 -17.3128 -17.3128 -17.3124 -17.3124 -17.2212 -17.2212 -17.2034 -17.2034 -17.1828 -17.1828 -15.8854 -15.8854 -15.4311 -15.4311 -15.4311 -15.4311 -14.7342 -14.7342 -14.7274 -14.7274 -5.1346 -5.1346 -4.5576 -4.5576 -3.8529 -3.8529 -3.7551 -3.7551 -3.5642 -3.5642 -3.4571 -3.4571 -2.2613 -2.2613 -2.2198 -2.2198 -2.0429 -2.0429 -2.0179 -2.0179 -0.3052 -0.3052 0.2105 0.2105 0.2182 0.2182 1.2267 1.2267 1.3084 1.3084 1.3492 1.3492 1.4488 1.4488 1.4790 1.4790 1.4841 1.4841 1.4928 1.4928 1.5025 1.5025 1.5655 1.5655 1.6261 1.6261 1.6855 1.6855 1.7928 1.7928 1.8244 1.8244 1.8301 1.8301 3.8539 3.8539 8.0935 8.0935 9.2196 9.2196 9.5221 9.5221 9.9985 9.9985 10.0960 10.0960 10.1135 10.1135 11.3725 11.3725 11.4812 11.5207 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 0.2887 0.2041 ( 18798 PWs) bands (ev): -19.8077 -19.8077 -19.0584 -19.0584 -19.0559 -19.0559 -17.4584 -17.4584 -17.3069 -17.3069 -17.3055 -17.3055 -17.2295 -17.2295 -17.2121 -17.2121 -17.1852 -17.1852 -15.8854 -15.8854 -15.4302 -15.4302 -15.4280 -15.4280 -14.7352 -14.7352 -14.7289 -14.7289 -5.0860 -5.0860 -4.5853 -4.5853 -3.9021 -3.9021 -3.7374 -3.7374 -3.5646 -3.5646 -3.4654 -3.4654 -2.2701 -2.2701 -2.1692 -2.1692 -2.0552 -2.0552 -1.9955 -1.9955 -0.2941 -0.2941 0.2023 0.2023 0.4078 0.4078 1.1618 1.1618 1.2743 1.2743 1.3154 1.3154 1.3302 1.3302 1.4542 1.4542 1.4854 1.4854 1.5089 1.5089 1.5272 1.5272 1.5547 1.5547 1.6126 1.6126 1.6552 1.6552 1.7636 1.7636 1.7941 1.7941 1.8461 1.8461 3.8190 3.8190 8.1317 8.1317 9.2204 9.2204 9.7441 9.7441 9.9939 9.9939 10.1053 10.1053 10.4750 10.4750 11.1978 11.1978 11.3901 11.3902 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 0.2887-0.7144 ( 18721 PWs) bands (ev): -19.8078 -19.8078 -19.0588 -19.0588 -19.0526 -19.0526 -17.4734 -17.4734 -17.3124 -17.3124 -17.3025 -17.3025 -17.2227 -17.2227 -17.2054 -17.2054 -17.1820 -17.1820 -15.8855 -15.8855 -15.4311 -15.4311 -15.4273 -15.4273 -14.7369 -14.7369 -14.7347 -14.7347 -5.1320 -5.1320 -4.5426 -4.5426 -3.8601 -3.8601 -3.7617 -3.7617 -3.5063 -3.5063 -3.4345 -3.4345 -2.1855 -2.1855 -2.0944 -2.0944 -2.0320 -2.0320 -2.0011 -2.0011 -0.3104 -0.3104 0.1133 0.1133 0.1738 0.1738 1.0698 1.0698 1.2169 1.2169 1.2890 1.2890 1.3800 1.3800 1.4388 1.4388 1.4557 1.4557 1.4807 1.4807 1.5484 1.5484 1.5605 1.5605 1.5881 1.5881 1.6530 1.6530 1.7201 1.7201 1.7553 1.7553 1.8247 1.8247 3.9124 3.9124 8.2609 8.2609 9.5400 9.5400 9.9318 9.9318 10.4731 10.4731 10.5700 10.5700 10.7124 10.7124 11.1064 11.1064 11.4405 11.4406 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 0.2887-0.4082 ( 18732 PWs) bands (ev): -19.8065 -19.8065 -19.0593 -19.0593 -19.0555 -19.0555 -17.4752 -17.4752 -17.3173 -17.3173 -17.3038 -17.3038 -17.2258 -17.2258 -17.2017 -17.2017 -17.1695 -17.1695 -15.8854 -15.8854 -15.4343 -15.4343 -15.4282 -15.4282 -14.7361 -14.7361 -14.7329 -14.7329 -5.1723 -5.1723 -4.5268 -4.5268 -3.8567 -3.8567 -3.7170 -3.7170 -3.5100 -3.5100 -3.4279 -3.4279 -2.1835 -2.1835 -2.1026 -2.1026 -2.0903 -2.0903 -1.9980 -1.9980 -0.3967 -0.3967 0.0047 0.0047 0.2716 0.2716 1.1504 1.1504 1.2071 1.2071 1.2981 1.2981 1.3922 1.3922 1.4372 1.4372 1.4689 1.4689 1.4888 1.4888 1.5517 1.5517 1.5652 1.5652 1.6035 1.6035 1.6893 1.6893 1.7611 1.7611 1.7910 1.7910 1.8026 1.8026 3.9625 3.9625 8.1845 8.1845 9.4564 9.4564 9.7875 9.7875 10.3066 10.3066 10.6251 10.6251 10.8448 10.8448 11.1406 11.1406 11.1560 11.1560 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 = 0.0000-0.5774 0.2041 ( 18684 PWs) bands (ev): -19.8045 -19.8045 -19.0593 -19.0593 -19.0593 -19.0593 -17.4848 -17.4848 -17.3175 -17.3175 -17.3169 -17.3169 -17.2131 -17.2131 -17.1964 -17.1964 -17.1572 -17.1572 -15.8854 -15.8854 -15.4343 -15.4343 -15.4342 -15.4342 -14.7346 -14.7346 -14.7345 -14.7345 -5.2442 -5.2442 -4.4888 -4.4888 -3.8228 -3.8228 -3.6590 -3.6590 -3.5302 -3.5302 -3.3741 -3.3741 -2.1598 -2.1598 -2.1063 -2.1063 -2.0744 -2.0744 -2.0333 -2.0333 -0.4718 -0.4718 -0.0340 -0.0340 0.0396 0.0396 1.1224 1.1224 1.2890 1.2890 1.3032 1.3032 1.3106 1.3106 1.4487 1.4487 1.4502 1.4502 1.5603 1.5603 1.6049 1.6049 1.6279 1.6279 1.6620 1.6620 1.7077 1.7077 1.7576 1.7576 1.7865 1.7865 1.8109 1.8109 4.0695 4.0695 8.1204 8.1204 9.4199 9.4199 9.7249 9.7249 10.7912 10.7912 10.8816 10.8816 10.8901 10.8901 11.0341 11.0341 11.1358 11.1358 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 = 0.0000-0.5774 0.5103 ( 18721 PWs) bands (ev): -19.8078 -19.8078 -19.0588 -19.0588 -19.0526 -19.0526 -17.4734 -17.4734 -17.3124 -17.3124 -17.3025 -17.3025 -17.2227 -17.2227 -17.2054 -17.2054 -17.1820 -17.1820 -15.8855 -15.8855 -15.4311 -15.4311 -15.4273 -15.4273 -14.7369 -14.7369 -14.7347 -14.7347 -5.1320 -5.1320 -4.5426 -4.5426 -3.8601 -3.8601 -3.7617 -3.7617 -3.5063 -3.5063 -3.4345 -3.4345 -2.1855 -2.1855 -2.0944 -2.0944 -2.0320 -2.0320 -2.0011 -2.0011 -0.3104 -0.3104 0.1133 0.1133 0.1738 0.1738 1.0698 1.0698 1.2169 1.2169 1.2890 1.2890 1.3800 1.3800 1.4388 1.4388 1.4557 1.4557 1.4807 1.4807 1.5484 1.5484 1.5605 1.5605 1.5881 1.5881 1.6530 1.6530 1.7201 1.7201 1.7553 1.7553 1.8247 1.8247 3.9124 3.9124 8.2609 8.2609 9.5400 9.5400 9.9318 9.9318 10.4731 10.4731 10.5700 10.5700 10.7124 10.7124 11.1063 11.1064 11.4405 11.4405 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 = 0.0000-0.5774-0.4082 ( 18670 PWs) bands (ev): -19.8110 -19.8110 -19.0583 -19.0583 -19.0459 -19.0459 -17.4611 -17.4611 -17.3066 -17.3066 -17.2751 -17.2751 -17.2375 -17.2375 -17.2173 -17.2173 -17.2130 -17.2130 -15.8855 -15.8855 -15.4280 -15.4280 -15.4203 -15.4203 -14.7386 -14.7386 -14.7355 -14.7355 -4.9588 -4.9588 -4.6541 -4.6541 -3.9133 -3.9133 -3.8619 -3.8619 -3.4815 -3.4815 -3.4761 -3.4761 -2.2160 -2.2160 -2.0724 -2.0724 -1.9898 -1.9898 -1.9714 -1.9714 -0.1314 -0.1314 0.2658 0.2658 0.3548 0.3548 0.9507 0.9507 1.2271 1.2271 1.2606 1.2606 1.2734 1.2734 1.2943 1.2943 1.4452 1.4452 1.4735 1.4735 1.5127 1.5127 1.5229 1.5229 1.6423 1.6423 1.6602 1.6602 1.6678 1.6678 1.6867 1.6867 1.8411 1.8411 3.7465 3.7465 8.3832 8.3832 9.5719 9.5719 10.2981 10.2982 10.3307 10.3307 10.3767 10.3767 10.5126 10.5126 11.4292 11.4295 11.4610 11.4610 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 = 0.2500-0.7217 0.1021 ( 18721 PWs) bands (ev): -19.8078 -19.8078 -19.0588 -19.0588 -19.0526 -19.0526 -17.4734 -17.4734 -17.3124 -17.3124 -17.3025 -17.3025 -17.2227 -17.2227 -17.2054 -17.2054 -17.1820 -17.1820 -15.8855 -15.8855 -15.4311 -15.4311 -15.4273 -15.4273 -14.7369 -14.7369 -14.7347 -14.7347 -5.1320 -5.1320 -4.5426 -4.5426 -3.8601 -3.8601 -3.7617 -3.7617 -3.5063 -3.5063 -3.4345 -3.4345 -2.1855 -2.1855 -2.0944 -2.0944 -2.0320 -2.0320 -2.0011 -2.0011 -0.3104 -0.3104 0.1133 0.1133 0.1738 0.1738 1.0698 1.0698 1.2169 1.2169 1.2890 1.2890 1.3800 1.3800 1.4388 1.4388 1.4557 1.4557 1.4807 1.4807 1.5484 1.5484 1.5605 1.5605 1.5881 1.5881 1.6530 1.6530 1.7201 1.7201 1.7553 1.7553 1.8247 1.8247 3.9124 3.9124 8.2609 8.2609 9.5400 9.5400 9.9318 9.9318 10.4731 10.4731 10.5700 10.5700 10.7124 10.7124 11.1063 11.1064 11.4405 11.4405 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 = 0.2500-0.7217 0.4082 ( 18732 PWs) bands (ev): -19.8065 -19.8065 -19.0593 -19.0593 -19.0555 -19.0555 -17.4752 -17.4752 -17.3173 -17.3173 -17.3038 -17.3038 -17.2258 -17.2258 -17.2017 -17.2017 -17.1695 -17.1695 -15.8854 -15.8854 -15.4343 -15.4343 -15.4282 -15.4282 -14.7361 -14.7361 -14.7329 -14.7329 -5.1723 -5.1723 -4.5268 -4.5268 -3.8567 -3.8567 -3.7170 -3.7170 -3.5100 -3.5100 -3.4279 -3.4279 -2.1835 -2.1835 -2.1026 -2.1026 -2.0903 -2.0903 -1.9980 -1.9980 -0.3967 -0.3967 0.0047 0.0047 0.2716 0.2716 1.1504 1.1504 1.2071 1.2071 1.2981 1.2981 1.3922 1.3922 1.4372 1.4372 1.4689 1.4689 1.4888 1.4888 1.5517 1.5517 1.5652 1.5652 1.6035 1.6035 1.6893 1.6893 1.7611 1.7611 1.7910 1.7910 1.8026 1.8026 3.9625 3.9625 8.1845 8.1845 9.4564 9.4564 9.7875 9.7875 10.3066 10.3066 10.6251 10.6251 10.8448 10.8448 11.1406 11.1406 11.1560 11.1560 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 = 0.2500-0.7217-0.2041 ( 18680 PWs) bands (ev): -19.8091 -19.8091 -19.0590 -19.0590 -19.0490 -19.0490 -17.4713 -17.4713 -17.3133 -17.3133 -17.2873 -17.2873 -17.2328 -17.2328 -17.2165 -17.2165 -17.1820 -17.1820 -15.8855 -15.8855 -15.4322 -15.4322 -15.4223 -15.4223 -14.7371 -14.7371 -14.7370 -14.7370 -5.0820 -5.0820 -4.5698 -4.5698 -3.8744 -3.8744 -3.8096 -3.8096 -3.5011 -3.5011 -3.4227 -3.4227 -2.1567 -2.1567 -2.1079 -2.1079 -1.9994 -1.9994 -1.9817 -1.9817 -0.3115 -0.3115 0.1498 0.1498 0.2805 0.2805 1.1008 1.1008 1.1235 1.1235 1.2375 1.2375 1.2934 1.2934 1.4470 1.4470 1.4672 1.4672 1.5287 1.5287 1.5384 1.5384 1.5604 1.5604 1.5684 1.5684 1.5866 1.5866 1.6496 1.6496 1.7881 1.7881 1.8005 1.8005 3.8716 3.8716 8.3542 8.3542 9.7600 9.7600 9.9578 9.9578 10.5968 10.5968 10.6930 10.6930 10.7007 10.7007 11.1532 11.1532 11.3890 11.3890 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 7.6419 ev ! total energy = -586.06176961 Ry Harris-Foulkes estimate = -586.06176961 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -307.58036159 Ry hartree contribution = 198.30985241 Ry xc contribution = -122.20574368 Ry ewald contribution = -354.58551675 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2RbBiF6.save init_run : 4.58s CPU 4.75s WALL ( 1 calls) electrons : 120.49s CPU 122.21s WALL ( 1 calls) Called by init_run: wfcinit : 3.48s CPU 3.52s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 104.16s CPU 104.79s WALL ( 8 calls) sum_band : 13.80s CPU 14.31s WALL ( 8 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.16s CPU 0.16s WALL ( 9 calls) newd : 2.39s CPU 2.97s WALL ( 9 calls) mix_rho : 0.10s CPU 0.10s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.17s WALL ( 221 calls) cegterg : 101.42s CPU 101.96s WALL ( 104 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.36s WALL ( 104 calls) addusdens : 0.60s CPU 1.02s WALL ( 8 calls) Called by *egterg: h_psi : 70.52s CPU 70.99s WALL ( 685 calls) s_psi : 1.65s CPU 1.68s WALL ( 685 calls) g_psi : 0.06s CPU 0.06s WALL ( 568 calls) cdiaghg : 24.00s CPU 24.12s WALL ( 672 calls) cegterg:over : 3.30s CPU 3.26s WALL ( 568 calls) cegterg:upda : 2.48s CPU 2.51s WALL ( 568 calls) cegterg:last : 0.74s CPU 0.73s WALL ( 104 calls) cdiaghg:chol : 0.80s CPU 0.87s WALL ( 672 calls) cdiaghg:inve : 0.69s CPU 0.70s WALL ( 672 calls) cdiaghg:para : 1.56s CPU 1.56s WALL ( 1344 calls) Called by h_psi: h_psi:vloc : 64.77s CPU 65.19s WALL ( 685 calls) h_psi:vnl : 5.67s CPU 5.69s WALL ( 685 calls) add_vuspsi : 2.90s CPU 2.93s WALL ( 685 calls) General routines calbec : 3.67s CPU 3.65s WALL ( 789 calls) fft : 0.39s CPU 0.42s WALL ( 263 calls) ffts : 0.09s CPU 0.07s WALL ( 68 calls) fftw : 73.78s CPU 74.04s WALL ( 140768 calls) interpolate : 0.17s CPU 0.17s WALL ( 68 calls) Parallel routines fft_scatter : 45.26s CPU 45.17s WALL ( 141099 calls) PWSCF : 2m13.56s CPU 2m17.41s WALL This run was terminated on: 0: 1:36 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=