Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 0: 9:53 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 52 14 3581 2083 298 Max 75 53 15 3585 2111 302 Sum 5353 3745 1027 257923 150973 21595 bravais-lattice index = 14 lattice parameter (alat) = 13.0230 a.u. unit-cell volume = 1561.7652 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 78.00 number of Kohn-Sham states= 94 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)= 13.022976 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 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. # 2 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 Bi 15.00 208.98040 Bi( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) 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 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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: 257923 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 150973 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 530, 94) NL pseudopotentials 1.05 Mb ( 265, 260) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3585) G-vector shells 0.01 Mb ( 1114) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.04 Mb ( 530, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.75 Mb ( 260, 2, 94) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 77.92019, renormalised to 78.00000 Starting wfc are 92 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 6.0 secs per-process dynamical memory: 86.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 5.6 total cpu time spent up to now is 30.9 secs total energy = -698.20123106 Ry Harris-Foulkes estimate = -698.29163666 Ry estimated scf accuracy < 0.13911254 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 4.0 total cpu time spent up to now is 43.0 secs total energy = -698.22997154 Ry Harris-Foulkes estimate = -698.23188121 Ry estimated scf accuracy < 0.00412997 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-06, avg # of iterations = 7.1 total cpu time spent up to now is 58.1 secs total energy = -698.23105213 Ry Harris-Foulkes estimate = -698.23106467 Ry estimated scf accuracy < 0.00025519 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 4.7 total cpu time spent up to now is 70.3 secs total energy = -698.23112167 Ry Harris-Foulkes estimate = -698.23113183 Ry estimated scf accuracy < 0.00004933 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-08, avg # of iterations = 3.2 total cpu time spent up to now is 81.3 secs total energy = -698.23113496 Ry Harris-Foulkes estimate = -698.23113517 Ry estimated scf accuracy < 0.00000187 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 4.0 total cpu time spent up to now is 95.6 secs total energy = -698.23113579 Ry Harris-Foulkes estimate = -698.23113611 Ry estimated scf accuracy < 0.00000074 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-10, avg # of iterations = 2.0 total cpu time spent up to now is 105.6 secs total energy = -698.23113598 Ry Harris-Foulkes estimate = -698.23113607 Ry estimated scf accuracy < 0.00000029 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 115.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18883 PWs) bands (ev): -15.0871 -15.0871 -15.0871 -15.0871 -15.0601 -15.0601 -15.0360 -15.0360 -15.0190 -15.0190 -15.0190 -15.0190 -14.9964 -14.9964 -14.9964 -14.9964 -12.2088 -12.2088 -12.1502 -12.1502 -12.1236 -12.1236 -12.1236 -12.1236 -12.1104 -12.1104 -12.0571 -12.0571 -12.0571 -12.0571 -12.0421 -12.0421 -12.0417 -12.0417 -12.0119 -12.0119 -12.0118 -12.0118 -11.9791 -11.9791 -11.9791 -11.9791 -11.9751 -11.9751 -3.0209 -3.0209 -1.1482 -1.1482 -0.8437 -0.8437 -0.5488 -0.5488 -0.5488 -0.5488 -0.4812 -0.4812 0.3025 0.3025 0.3025 0.3025 0.5776 0.5776 0.5776 0.5776 3.9877 3.9877 5.6660 5.6660 5.6660 5.6660 6.1491 6.1491 7.0021 7.0021 7.0021 7.0021 10.6440 10.6440 10.9606 10.9606 11.7483 11.7483 11.7764 11.7764 11.7764 11.7764 12.4105 12.4105 12.5058 12.5058 12.5058 12.5058 13.2514 13.2514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18879 PWs) bands (ev): -15.0864 -15.0864 -15.0808 -15.0808 -15.0606 -15.0606 -15.0397 -15.0397 -15.0189 -15.0189 -15.0157 -15.0157 -14.9996 -14.9996 -14.9968 -14.9968 -12.1898 -12.1898 -12.1448 -12.1448 -12.1214 -12.1214 -12.1107 -12.1107 -12.1062 -12.1062 -12.0805 -12.0805 -12.0599 -12.0599 -12.0581 -12.0581 -12.0226 -12.0226 -12.0156 -12.0156 -12.0123 -12.0123 -11.9923 -11.9923 -11.9848 -11.9848 -11.9753 -11.9753 -2.9120 -2.9120 -1.2012 -1.2012 -1.0564 -1.0564 -0.7740 -0.7740 -0.5805 -0.5805 -0.4956 -0.4956 0.2133 0.2133 0.3512 0.3512 0.6700 0.6700 0.6816 0.6816 4.5962 4.5962 5.8196 5.8196 5.9376 5.9376 6.3920 6.3920 7.1981 7.1981 7.4625 7.4625 9.6558 9.6558 10.3236 10.3236 10.6201 10.6201 11.5346 11.5346 11.7235 11.7235 11.9777 11.9777 12.3904 12.3904 12.5832 12.5832 12.6803 12.6803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18888 PWs) bands (ev): -15.0857 -15.0857 -15.0703 -15.0703 -15.0645 -15.0645 -15.0440 -15.0440 -15.0188 -15.0188 -15.0081 -15.0081 -15.0071 -15.0071 -14.9972 -14.9972 -12.1587 -12.1587 -12.1482 -12.1482 -12.1240 -12.1240 -12.1042 -12.1042 -12.0926 -12.0926 -12.0829 -12.0829 -12.0763 -12.0763 -12.0612 -12.0612 -12.0260 -12.0260 -12.0149 -12.0149 -12.0126 -12.0126 -12.0065 -12.0065 -11.9966 -11.9966 -11.9724 -11.9724 -2.7636 -2.7636 -1.5277 -1.5277 -1.0833 -1.0833 -0.8620 -0.8620 -0.6056 -0.6056 -0.5136 -0.5136 0.1295 0.1295 0.5199 0.5199 0.6045 0.6045 0.7538 0.7538 4.9484 4.9484 5.9823 5.9823 6.7523 6.7523 7.0814 7.0814 7.6055 7.6055 8.4351 8.4351 8.6616 8.6616 8.6705 8.6705 9.0228 9.0228 11.1501 11.1501 11.6176 11.6176 11.7870 11.7870 12.4611 12.4611 12.5860 12.5862 12.6205 12.8629 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 0.9995 0.9995 0.9989 0.9989 0.0000 0.0000 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 ( 18879 PWs) bands (ev): -15.0864 -15.0864 -15.0808 -15.0808 -15.0606 -15.0606 -15.0397 -15.0397 -15.0189 -15.0189 -15.0157 -15.0157 -14.9996 -14.9996 -14.9968 -14.9968 -12.1898 -12.1898 -12.1448 -12.1448 -12.1214 -12.1214 -12.1107 -12.1107 -12.1062 -12.1062 -12.0805 -12.0805 -12.0599 -12.0599 -12.0581 -12.0581 -12.0226 -12.0226 -12.0156 -12.0156 -12.0123 -12.0123 -11.9923 -11.9923 -11.9848 -11.9848 -11.9753 -11.9753 -2.9120 -2.9120 -1.2012 -1.2012 -1.0564 -1.0564 -0.7740 -0.7740 -0.5805 -0.5805 -0.4956 -0.4956 0.2133 0.2133 0.3512 0.3512 0.6700 0.6700 0.6816 0.6816 4.5962 4.5962 5.8196 5.8196 5.9376 5.9376 6.3920 6.3920 7.1981 7.1981 7.4625 7.4625 9.6558 9.6558 10.3236 10.3236 10.6201 10.6201 11.5346 11.5346 11.7235 11.7235 11.9777 11.9777 12.3904 12.3904 12.5832 12.5832 12.6803 12.6803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18926 PWs) bands (ev): -15.0834 -15.0834 -15.0818 -15.0818 -15.0599 -15.0599 -15.0414 -15.0414 -15.0168 -15.0168 -15.0168 -15.0168 -14.9988 -14.9988 -14.9987 -14.9987 -12.1840 -12.1840 -12.1415 -12.1415 -12.1191 -12.1191 -12.1066 -12.1066 -12.1066 -12.1066 -12.0890 -12.0890 -12.0651 -12.0651 -12.0518 -12.0518 -12.0212 -12.0212 -12.0166 -12.0166 -12.0114 -12.0114 -11.9990 -11.9990 -11.9823 -11.9823 -11.9812 -11.9812 -2.8462 -2.8462 -1.2238 -1.2238 -1.1045 -1.1045 -1.0438 -1.0438 -0.5835 -0.5835 -0.4512 -0.4512 0.3097 0.3097 0.3836 0.3836 0.7029 0.7029 0.7181 0.7181 4.8450 4.8450 5.5406 5.5406 6.2008 6.2008 6.5348 6.5348 7.3348 7.3348 7.5066 7.5066 9.6517 9.6517 10.1971 10.1971 10.5462 10.5462 10.5571 10.5571 11.7696 11.7696 11.9550 11.9550 12.3004 12.3004 12.3482 12.3482 12.8041 12.8041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18872 PWs) bands (ev): -15.0827 -15.0827 -15.0730 -15.0730 -15.0613 -15.0613 -15.0467 -15.0467 -15.0172 -15.0172 -15.0104 -15.0104 -15.0046 -15.0046 -14.9989 -14.9989 -12.1557 -12.1557 -12.1391 -12.1391 -12.1173 -12.1173 -12.1138 -12.1138 -12.0997 -12.0997 -12.0816 -12.0816 -12.0734 -12.0734 -12.0515 -12.0515 -12.0288 -12.0288 -12.0231 -12.0231 -12.0123 -12.0123 -12.0046 -12.0046 -11.9940 -11.9940 -11.9831 -11.9831 -2.6117 -2.6117 -1.7890 -1.7890 -1.1613 -1.1613 -0.9247 -0.9247 -0.6247 -0.6247 -0.4935 -0.4935 0.3199 0.3199 0.5144 0.5144 0.6386 0.6386 0.7656 0.7656 5.3970 5.3970 5.9099 5.9099 6.5845 6.5845 7.1443 7.1443 7.6729 7.6729 8.1219 8.1219 8.4748 8.4748 8.7962 8.7962 9.9563 9.9563 10.4241 10.4241 11.2728 11.2728 11.7014 11.7014 12.1278 12.1278 12.2745 12.2745 12.4441 12.4441 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 0.0841 0.0841 0.0000 0.0000 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 ( 18841 PWs) bands (ev): -15.0841 -15.0841 -15.0742 -15.0742 -15.0619 -15.0619 -15.0443 -15.0443 -15.0180 -15.0180 -15.0116 -15.0116 -15.0034 -15.0034 -14.9981 -14.9981 -12.1664 -12.1664 -12.1395 -12.1395 -12.1169 -12.1169 -12.1101 -12.1101 -12.1026 -12.1026 -12.0846 -12.0846 -12.0707 -12.0707 -12.0545 -12.0545 -12.0246 -12.0246 -12.0176 -12.0176 -12.0146 -12.0146 -12.0063 -12.0063 -11.9861 -11.9861 -11.9826 -11.9826 -2.7297 -2.7297 -1.6029 -1.6029 -1.1291 -1.1291 -0.7983 -0.7983 -0.6491 -0.6491 -0.5258 -0.5258 0.2692 0.2692 0.4398 0.4398 0.6546 0.6546 0.7446 0.7446 5.2400 5.2400 5.9402 5.9402 6.2919 6.2919 6.8939 6.8939 7.4908 7.4908 8.1735 8.1735 8.2939 8.2939 9.6297 9.6297 10.2017 10.2017 10.8784 10.8784 11.1902 11.1902 11.5703 11.5703 12.1527 12.1527 12.3980 12.3980 12.6948 12.6949 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 0.0000 0.0000 0.0000 0.0000 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 ( 18888 PWs) bands (ev): -15.0857 -15.0857 -15.0703 -15.0703 -15.0645 -15.0645 -15.0440 -15.0440 -15.0188 -15.0188 -15.0081 -15.0081 -15.0071 -15.0071 -14.9972 -14.9972 -12.1587 -12.1587 -12.1482 -12.1482 -12.1240 -12.1240 -12.1042 -12.1042 -12.0926 -12.0926 -12.0829 -12.0829 -12.0763 -12.0763 -12.0611 -12.0611 -12.0260 -12.0260 -12.0149 -12.0149 -12.0126 -12.0126 -12.0065 -12.0065 -11.9966 -11.9966 -11.9724 -11.9724 -2.7636 -2.7636 -1.5277 -1.5277 -1.0833 -1.0833 -0.8620 -0.8620 -0.6056 -0.6056 -0.5136 -0.5136 0.1295 0.1295 0.5199 0.5199 0.6045 0.6045 0.7538 0.7538 4.9484 4.9484 5.9823 5.9823 6.7523 6.7523 7.0814 7.0814 7.6055 7.6055 8.4351 8.4351 8.6616 8.6616 8.6705 8.6705 9.0228 9.0228 11.1501 11.1501 11.6176 11.6176 11.7870 11.7870 12.4611 12.4611 12.5860 12.5861 12.6205 12.8629 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 0.9995 0.9995 0.9989 0.9989 0.0000 0.0000 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 ( 18872 PWs) bands (ev): -15.0827 -15.0827 -15.0730 -15.0730 -15.0613 -15.0613 -15.0467 -15.0467 -15.0172 -15.0172 -15.0104 -15.0104 -15.0046 -15.0046 -14.9989 -14.9989 -12.1557 -12.1557 -12.1391 -12.1391 -12.1173 -12.1173 -12.1138 -12.1138 -12.0997 -12.0997 -12.0816 -12.0816 -12.0734 -12.0734 -12.0515 -12.0515 -12.0288 -12.0288 -12.0231 -12.0231 -12.0123 -12.0123 -12.0046 -12.0046 -11.9940 -11.9940 -11.9831 -11.9831 -2.6117 -2.6117 -1.7890 -1.7890 -1.1613 -1.1613 -0.9247 -0.9247 -0.6247 -0.6247 -0.4935 -0.4935 0.3199 0.3199 0.5144 0.5144 0.6386 0.6386 0.7656 0.7656 5.3970 5.3970 5.9099 5.9099 6.5845 6.5845 7.1443 7.1443 7.6729 7.6729 8.1219 8.1219 8.4748 8.4748 8.7962 8.7962 9.9563 9.9563 10.4241 10.4241 11.2728 11.2728 11.7014 11.7014 12.1278 12.1278 12.2745 12.2745 12.4441 12.4441 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 0.0841 0.0841 0.0000 0.0000 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 ( 18846 PWs) bands (ev): -15.0776 -15.0776 -15.0776 -15.0776 -15.0538 -15.0538 -15.0538 -15.0538 -15.0136 -15.0136 -15.0136 -15.0136 -15.0020 -15.0020 -15.0020 -15.0020 -12.1364 -12.1364 -12.1364 -12.1364 -12.1263 -12.1263 -12.1263 -12.1263 -12.0879 -12.0879 -12.0879 -12.0879 -12.0576 -12.0576 -12.0576 -12.0576 -12.0310 -12.0310 -12.0310 -12.0310 -12.0078 -12.0078 -12.0078 -12.0078 -11.9924 -11.9924 -11.9924 -11.9924 -2.2195 -2.2195 -2.2195 -2.2195 -1.2043 -1.2043 -1.2043 -1.2043 -0.4868 -0.4868 -0.4868 -0.4868 0.5118 0.5118 0.5118 0.5118 0.7203 0.7203 0.7203 0.7203 5.5980 5.5980 5.5980 5.5980 7.3695 7.3695 7.3695 7.3695 8.0324 8.0324 8.0324 8.0324 8.6801 8.6801 8.6801 8.6801 8.9391 8.9391 8.9391 8.9391 11.9787 11.9787 11.9787 11.9787 12.2935 12.2935 12.2935 12.2935 12.6357 12.6357 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 0.9979 0.9979 0.9979 0.9979 0.0000 0.0000 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 ( 18872 PWs) bands (ev): -15.0827 -15.0827 -15.0730 -15.0730 -15.0613 -15.0613 -15.0467 -15.0467 -15.0172 -15.0172 -15.0104 -15.0104 -15.0046 -15.0046 -14.9989 -14.9989 -12.1557 -12.1557 -12.1391 -12.1391 -12.1173 -12.1173 -12.1138 -12.1138 -12.0997 -12.0997 -12.0816 -12.0816 -12.0734 -12.0734 -12.0515 -12.0515 -12.0288 -12.0288 -12.0231 -12.0231 -12.0123 -12.0123 -12.0046 -12.0046 -11.9940 -11.9940 -11.9831 -11.9831 -2.6117 -2.6117 -1.7890 -1.7890 -1.1613 -1.1613 -0.9247 -0.9247 -0.6247 -0.6247 -0.4935 -0.4935 0.3199 0.3199 0.5144 0.5144 0.6386 0.6386 0.7656 0.7656 5.3970 5.3970 5.9099 5.9099 6.5845 6.5845 7.1443 7.1443 7.6729 7.6729 8.1219 8.1219 8.4748 8.4748 8.7962 8.7962 9.9563 9.9563 10.4241 10.4241 11.2728 11.2728 11.7014 11.7014 12.1278 12.1278 12.2745 12.2745 12.4441 12.4441 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 0.0841 0.0841 0.0000 0.0000 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 ( 18841 PWs) bands (ev): -15.0841 -15.0841 -15.0742 -15.0742 -15.0619 -15.0619 -15.0443 -15.0443 -15.0180 -15.0180 -15.0116 -15.0116 -15.0034 -15.0034 -14.9981 -14.9981 -12.1664 -12.1664 -12.1395 -12.1395 -12.1169 -12.1169 -12.1101 -12.1101 -12.1026 -12.1026 -12.0846 -12.0846 -12.0707 -12.0707 -12.0545 -12.0545 -12.0246 -12.0246 -12.0176 -12.0176 -12.0146 -12.0146 -12.0063 -12.0063 -11.9861 -11.9861 -11.9826 -11.9826 -2.7297 -2.7297 -1.6029 -1.6029 -1.1291 -1.1291 -0.7983 -0.7983 -0.6491 -0.6491 -0.5258 -0.5258 0.2692 0.2692 0.4398 0.4398 0.6546 0.6546 0.7446 0.7446 5.2400 5.2400 5.9402 5.9402 6.2919 6.2919 6.8939 6.8939 7.4908 7.4908 8.1735 8.1735 8.2939 8.2939 9.6297 9.6297 10.2017 10.2017 10.8784 10.8784 11.1902 11.1902 11.5703 11.5703 12.1527 12.1527 12.3980 12.3980 12.6947 12.6948 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 0.0000 0.0000 0.0000 0.0000 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 ( 18880 PWs) bands (ev): -15.0810 -15.0810 -15.0717 -15.0717 -15.0608 -15.0608 -15.0494 -15.0494 -15.0164 -15.0164 -15.0075 -15.0075 -15.0073 -15.0073 -14.9999 -14.9999 -12.1394 -12.1394 -12.1389 -12.1389 -12.1295 -12.1295 -12.1054 -12.1054 -12.1012 -12.1012 -12.0903 -12.0903 -12.0513 -12.0513 -12.0510 -12.0510 -12.0489 -12.0489 -12.0259 -12.0259 -12.0046 -12.0046 -12.0008 -12.0008 -11.9994 -11.9994 -11.9925 -11.9925 -2.2799 -2.2799 -2.2451 -2.2451 -1.1352 -1.1352 -0.8255 -0.8255 -0.7771 -0.7771 -0.4842 -0.4842 0.3780 0.3780 0.5605 0.5605 0.5994 0.5994 0.7844 0.7844 5.9124 5.9124 5.9590 5.9590 6.6244 6.6244 7.0190 7.0190 7.7138 7.7138 8.2195 8.2195 8.4248 8.4248 8.6064 8.6064 10.0331 10.0331 10.3207 10.3207 10.9938 10.9938 11.3071 11.3071 12.1421 12.1421 12.1626 12.1626 12.4154 12.4154 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 the Fermi energy is 8.7637 ev ! total energy = -698.23113603 Ry Harris-Foulkes estimate = -698.23113602 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -281.27683634 Ry hartree contribution = 179.30160084 Ry xc contribution = -141.62739092 Ry ewald contribution = -454.62828854 Ry smearing contrib. (-TS) = -0.00022106 Ry convergence has been achieved in 8 iterations Writing output data file CsBi2.save init_run : 3.88s CPU 4.08s WALL ( 1 calls) electrons : 108.18s CPU 109.55s WALL ( 1 calls) Called by init_run: wfcinit : 3.22s CPU 3.29s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 92.14s CPU 92.85s WALL ( 9 calls) sum_band : 13.67s CPU 14.02s WALL ( 9 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.12s CPU 0.14s WALL ( 9 calls) newd : 2.20s CPU 2.52s WALL ( 9 calls) mix_rho : 0.10s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.18s WALL ( 247 calls) cegterg : 88.22s CPU 88.85s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.57s WALL ( 117 calls) addusdens : 0.33s CPU 0.57s WALL ( 9 calls) Called by *egterg: h_psi : 66.72s CPU 67.30s WALL ( 615 calls) s_psi : 1.63s CPU 1.64s WALL ( 615 calls) g_psi : 0.06s CPU 0.06s WALL ( 485 calls) cdiaghg : 15.83s CPU 15.85s WALL ( 589 calls) cegterg:over : 2.55s CPU 2.59s WALL ( 485 calls) cegterg:upda : 1.87s CPU 1.90s WALL ( 485 calls) cegterg:last : 0.67s CPU 0.67s WALL ( 117 calls) cdiaghg:chol : 0.65s CPU 0.63s WALL ( 589 calls) cdiaghg:inve : 0.44s CPU 0.48s WALL ( 589 calls) cdiaghg:para : 1.05s CPU 1.05s WALL ( 1178 calls) Called by h_psi: h_psi:vloc : 61.34s CPU 61.86s WALL ( 615 calls) h_psi:vnl : 5.28s CPU 5.34s WALL ( 615 calls) add_vuspsi : 2.89s CPU 2.88s WALL ( 615 calls) General routines calbec : 3.17s CPU 3.28s WALL ( 732 calls) fft : 0.42s CPU 0.43s WALL ( 273 calls) ffts : 0.09s CPU 0.09s WALL ( 72 calls) fftw : 70.14s CPU 70.69s WALL ( 138996 calls) interpolate : 0.19s CPU 0.19s WALL ( 72 calls) Parallel routines fft_scatter : 42.34s CPU 42.20s WALL ( 139341 calls) PWSCF : 1m58.52s CPU 2m 2.00s WALL This run was terminated on: 0:11:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=