Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2:30:32 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 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 41 29 8 3107 1811 258 Max 42 30 9 3122 1842 265 Sum 2997 2093 577 224283 131553 18809 bravais-lattice index = 14 lattice parameter (alat) = 9.1085 a.u. unit-cell volume = 1361.0069 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 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)= 9.108479 celldm(2)= 1.000000 celldm(3)= 1.801037 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.801037 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.555236 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Bi 15.00 208.98040 Bi( 1.00) Rb 9.00 85.46780 Rb( 1.00) 16 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1850785), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1850785), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1850785), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1850785), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1850785), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1850785), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 224283 G-vectors FFT dimensions: ( 64, 64, 120) Smooth grid: 131553 G-vectors FFT dimensions: ( 54, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 474, 94) NL pseudopotentials 0.74 Mb ( 237, 204) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3109) G-vector shells 0.01 Mb ( 1521) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.72 Mb ( 474, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.59 Mb ( 204, 2, 94) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 77.95155, renormalised to 78.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 69.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.48E-04, avg # of iterations = 1.8 total cpu time spent up to now is 23.4 secs total energy = -837.15885817 Ry Harris-Foulkes estimate = -837.58191454 Ry estimated scf accuracy < 0.57970329 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-04, avg # of iterations = 4.8 total cpu time spent up to now is 35.7 secs total energy = -835.93693658 Ry Harris-Foulkes estimate = -837.93045322 Ry estimated scf accuracy < 12.69142683 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-04, avg # of iterations = 3.5 total cpu time spent up to now is 45.4 secs total energy = -836.89201812 Ry Harris-Foulkes estimate = -837.88536670 Ry estimated scf accuracy < 8.49644223 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-04, avg # of iterations = 2.6 total cpu time spent up to now is 53.7 secs total energy = -837.39945817 Ry Harris-Foulkes estimate = -837.43443830 Ry estimated scf accuracy < 0.13002734 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 2.0 total cpu time spent up to now is 61.1 secs total energy = -837.40168011 Ry Harris-Foulkes estimate = -837.40923328 Ry estimated scf accuracy < 0.06475094 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-05, avg # of iterations = 1.5 total cpu time spent up to now is 68.0 secs total energy = -837.40010724 Ry Harris-Foulkes estimate = -837.40439695 Ry estimated scf accuracy < 0.03593346 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 2.9 total cpu time spent up to now is 75.7 secs total energy = -837.39980797 Ry Harris-Foulkes estimate = -837.40149841 Ry estimated scf accuracy < 0.01167778 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 4.1 total cpu time spent up to now is 84.8 secs total energy = -837.40096832 Ry Harris-Foulkes estimate = -837.40097613 Ry estimated scf accuracy < 0.00028233 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-07, avg # of iterations = 3.1 total cpu time spent up to now is 93.5 secs total energy = -837.40102312 Ry Harris-Foulkes estimate = -837.40101963 Ry estimated scf accuracy < 0.00000501 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-09, avg # of iterations = 3.8 total cpu time spent up to now is 103.3 secs total energy = -837.40102588 Ry Harris-Foulkes estimate = -837.40102604 Ry estimated scf accuracy < 0.00000133 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 2.2 total cpu time spent up to now is 111.8 secs total energy = -837.40102615 Ry Harris-Foulkes estimate = -837.40102617 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 2.1 total cpu time spent up to now is 119.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16435 PWs) bands (ev): -70.4645 -70.4645 -70.4639 -70.4639 -40.2562 -40.2562 -40.2488 -40.2488 -39.1121 -39.1121 -39.0999 -39.0999 -38.9782 -38.9782 -38.9764 -38.9764 -20.2915 -20.2915 -20.2661 -20.2661 -15.9177 -15.9177 -15.9174 -15.9174 -15.9150 -15.9150 -15.9138 -15.9138 -12.9445 -12.9445 -12.9432 -12.9432 -12.9371 -12.9371 -12.9350 -12.9350 -12.9322 -12.9322 -12.9311 -12.9311 -5.0649 -5.0649 -4.9596 -4.9596 -4.2253 -4.2253 -4.2026 -4.2026 -4.1098 -4.1098 -4.0757 -4.0757 -2.8188 -2.8188 -2.2966 -2.2966 4.1971 4.1971 5.1156 5.1156 5.9452 5.9452 6.0517 6.0517 6.2847 6.2847 6.7643 6.7643 6.7951 6.7951 7.4700 7.4700 7.6586 7.6586 7.8857 7.8857 7.9469 7.9469 8.0701 8.0701 8.0815 8.0815 8.2151 8.2151 8.2408 8.2408 9.3114 9.3114 9.6547 9.6547 9.9360 9.9360 10.6515 10.6515 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 0.9901 0.9901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1851 ( 16375 PWs) bands (ev): -70.4632 -70.4632 -70.4617 -70.4617 -40.2562 -40.2562 -40.2487 -40.2487 -39.1121 -39.1121 -39.0998 -39.0998 -38.9780 -38.9780 -38.9764 -38.9764 -20.2915 -20.2915 -20.2662 -20.2662 -15.9177 -15.9177 -15.9174 -15.9174 -15.9149 -15.9149 -15.9139 -15.9139 -12.9445 -12.9445 -12.9432 -12.9432 -12.9371 -12.9371 -12.9351 -12.9351 -12.9319 -12.9319 -12.9314 -12.9314 -5.0612 -5.0612 -4.9670 -4.9670 -4.2120 -4.2120 -4.2024 -4.2024 -4.1403 -4.1403 -4.0759 -4.0759 -2.7156 -2.7156 -2.3712 -2.3712 4.2346 4.2346 4.9594 4.9594 5.9096 5.9096 5.9489 5.9489 6.3036 6.3036 6.7434 6.7434 6.8006 6.8006 7.5174 7.5174 7.6565 7.6565 7.8617 7.8617 7.8949 7.8949 7.9399 7.9399 8.0677 8.0677 8.2296 8.2296 8.9467 8.9467 9.5290 9.5290 9.6605 9.6605 9.9628 9.9628 10.3272 10.3272 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 0.9915 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 16428 PWs) bands (ev): -70.4652 -70.4652 -70.4628 -70.4628 -40.2555 -40.2555 -40.2495 -40.2495 -39.1110 -39.1110 -39.1010 -39.1010 -38.9780 -38.9780 -38.9765 -38.9765 -20.2881 -20.2881 -20.2675 -20.2675 -15.9175 -15.9175 -15.9172 -15.9172 -15.9149 -15.9149 -15.9139 -15.9139 -12.9441 -12.9441 -12.9427 -12.9427 -12.9371 -12.9371 -12.9357 -12.9357 -12.9317 -12.9317 -12.9308 -12.9308 -5.0722 -5.0722 -4.9852 -4.9852 -4.2651 -4.2651 -4.2002 -4.2002 -4.1396 -4.1396 -4.0736 -4.0736 -2.6717 -2.6717 -2.2586 -2.2586 4.3392 4.3392 4.9105 4.9105 5.6095 5.6095 5.9323 5.9323 6.2079 6.2079 6.4761 6.4761 6.8996 6.8996 7.5240 7.5240 7.6354 7.6354 7.7229 7.7229 7.7869 7.7869 7.8356 7.8356 8.1798 8.1798 8.3961 8.3961 8.4440 8.4440 9.2593 9.2593 9.6504 9.6504 9.9653 9.9653 10.3884 10.3884 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 0.9982 0.9982 0.4694 0.4694 0.0080 0.0080 0.0002 0.0002 0.0000 0.0000 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 0.2000 0.1851 ( 16434 PWs) bands (ev): -70.4642 -70.4642 -70.4640 -70.4640 -40.2555 -40.2555 -40.2495 -40.2495 -39.1110 -39.1110 -39.1010 -39.1010 -38.9779 -38.9779 -38.9766 -38.9766 -20.2880 -20.2880 -20.2675 -20.2675 -15.9175 -15.9175 -15.9172 -15.9172 -15.9148 -15.9148 -15.9140 -15.9140 -12.9440 -12.9440 -12.9428 -12.9428 -12.9371 -12.9371 -12.9357 -12.9357 -12.9315 -12.9315 -12.9310 -12.9310 -5.0715 -5.0715 -4.9898 -4.9898 -4.2731 -4.2731 -4.1970 -4.1970 -4.1343 -4.1343 -4.0815 -4.0815 -2.6027 -2.6027 -2.3062 -2.3062 4.3153 4.3153 4.7755 4.7755 5.6603 5.6603 5.8700 5.8700 6.2287 6.2287 6.4671 6.4671 6.8946 6.8946 7.5358 7.5358 7.6247 7.6247 7.7549 7.7549 7.7869 7.7869 7.8363 7.8363 8.1338 8.1338 8.4249 8.4249 8.6145 8.6145 9.2749 9.2749 9.6908 9.6908 10.2358 10.2358 10.7431 10.7432 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 0.9992 0.9992 0.0777 0.0777 0.0080 0.0080 0.0002 0.0002 0.0000 0.0000 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 0.4000-0.0000 ( 16420 PWs) bands (ev): -70.4644 -70.4644 -70.4632 -70.4632 -40.2537 -40.2537 -40.2513 -40.2513 -39.1080 -39.1080 -39.1041 -39.1041 -38.9775 -38.9775 -38.9770 -38.9770 -20.2800 -20.2800 -20.2722 -20.2722 -15.9171 -15.9171 -15.9170 -15.9170 -15.9145 -15.9145 -15.9141 -15.9141 -12.9432 -12.9432 -12.9425 -12.9425 -12.9369 -12.9369 -12.9366 -12.9366 -12.9307 -12.9307 -12.9304 -12.9304 -5.0767 -5.0767 -5.0423 -5.0423 -4.3003 -4.3003 -4.2570 -4.2570 -4.1217 -4.1217 -4.0740 -4.0740 -2.3983 -2.3983 -2.2427 -2.2427 4.3378 4.3378 4.4193 4.4193 5.5368 5.5368 5.8066 5.8066 6.2525 6.2525 6.3415 6.3415 7.1600 7.1600 7.3823 7.3823 7.4711 7.4711 7.5305 7.5305 7.6080 7.6080 7.6195 7.6195 8.1298 8.1298 8.2506 8.2506 8.7210 8.7210 8.9957 8.9957 10.1100 10.1100 10.3463 10.3463 10.7714 10.7714 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 0.9998 0.9998 0.9994 0.9994 0.0000 0.0000 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 0.4000 0.1851 ( 16431 PWs) bands (ev): -70.4649 -70.4649 -70.4633 -70.4633 -40.2537 -40.2537 -40.2513 -40.2513 -39.1080 -39.1080 -39.1041 -39.1041 -38.9775 -38.9775 -38.9770 -38.9770 -20.2800 -20.2800 -20.2722 -20.2722 -15.9171 -15.9171 -15.9170 -15.9170 -15.9145 -15.9145 -15.9142 -15.9142 -12.9432 -12.9432 -12.9425 -12.9425 -12.9369 -12.9369 -12.9366 -12.9366 -12.9307 -12.9307 -12.9305 -12.9305 -5.0786 -5.0786 -5.0442 -5.0442 -4.3060 -4.3060 -4.2601 -4.2601 -4.1133 -4.1133 -4.0733 -4.0733 -2.3750 -2.3750 -2.2492 -2.2492 4.2357 4.2357 4.3156 4.3156 5.6382 5.6382 5.8119 5.8119 6.2828 6.2828 6.3594 6.3594 7.1634 7.1634 7.4204 7.4204 7.4787 7.4787 7.5347 7.5347 7.5980 7.5980 7.6151 7.6151 8.2970 8.2970 8.4767 8.4767 8.7117 8.7117 9.0251 9.0251 9.2965 9.2965 10.0377 10.0377 10.8853 10.8853 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 0.9999 0.9999 0.9996 0.9996 0.0000 0.0000 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 0.2000-0.0000 ( 16478 PWs) bands (ev): -70.4658 -70.4658 -70.4650 -70.4650 -40.2550 -40.2550 -40.2501 -40.2501 -39.1101 -39.1101 -39.1020 -39.1020 -38.9779 -38.9779 -38.9767 -38.9767 -20.2851 -20.2851 -20.2685 -20.2685 -15.9172 -15.9172 -15.9170 -15.9170 -15.9148 -15.9148 -15.9140 -15.9140 -12.9438 -12.9438 -12.9425 -12.9425 -12.9367 -12.9367 -12.9359 -12.9359 -12.9314 -12.9314 -12.9306 -12.9306 -5.0725 -5.0725 -5.0040 -5.0040 -4.2725 -4.2725 -4.2081 -4.2081 -4.1674 -4.1674 -4.0675 -4.0675 -2.5765 -2.5765 -2.2389 -2.2389 4.3775 4.3775 4.8252 4.8252 5.5007 5.5007 5.8266 5.8266 6.1037 6.1037 6.3809 6.3809 6.9424 6.9424 7.4627 7.4627 7.5429 7.5429 7.5691 7.5691 7.7157 7.7157 7.7630 7.7630 8.2769 8.2769 8.3614 8.3614 8.4070 8.4070 8.7176 8.7176 9.9962 9.9962 10.0372 10.0372 10.9212 10.9212 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 0.6004 0.6004 0.0445 0.0445 0.0000 0.0000 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 0.2000 0.1851 ( 16441 PWs) bands (ev): -70.4646 -70.4646 -70.4641 -70.4641 -40.2549 -40.2549 -40.2501 -40.2501 -39.1101 -39.1101 -39.1020 -39.1020 -38.9778 -38.9778 -38.9767 -38.9767 -20.2851 -20.2851 -20.2685 -20.2685 -15.9172 -15.9172 -15.9170 -15.9170 -15.9147 -15.9147 -15.9141 -15.9141 -12.9438 -12.9438 -12.9425 -12.9425 -12.9367 -12.9367 -12.9359 -12.9359 -12.9314 -12.9314 -12.9307 -12.9307 -5.0727 -5.0727 -5.0070 -5.0070 -4.2835 -4.2835 -4.2075 -4.2075 -4.1575 -4.1575 -4.0719 -4.0719 -2.5218 -2.5218 -2.2745 -2.2745 4.3193 4.3193 4.7578 4.7578 5.4620 5.4620 5.8083 5.8083 6.1198 6.1198 6.3996 6.3996 6.9497 6.9497 7.5236 7.5236 7.5618 7.5618 7.5907 7.5907 7.7133 7.7133 7.7639 7.7639 8.2009 8.2009 8.3907 8.3907 8.5091 8.5091 8.8390 8.8390 9.8724 9.8724 10.3832 10.3832 10.9133 10.9133 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 0.9999 0.9999 0.6429 0.6429 0.0417 0.0417 0.0000 0.0000 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 0.4000-0.0000 ( 16455 PWs) bands (ev): -70.4650 -70.4650 -70.4644 -70.4644 -40.2535 -40.2535 -40.2516 -40.2516 -39.1077 -39.1077 -39.1046 -39.1046 -38.9775 -38.9775 -38.9770 -38.9770 -20.2783 -20.2783 -20.2720 -20.2720 -15.9169 -15.9169 -15.9167 -15.9167 -15.9145 -15.9145 -15.9142 -15.9142 -12.9433 -12.9433 -12.9426 -12.9426 -12.9364 -12.9364 -12.9359 -12.9359 -12.9308 -12.9308 -12.9301 -12.9301 -5.0698 -5.0698 -5.0445 -5.0445 -4.2980 -4.2980 -4.2369 -4.2369 -4.1480 -4.1480 -4.0760 -4.0760 -2.3814 -2.3814 -2.2494 -2.2494 4.2672 4.2672 4.4668 4.4668 5.5159 5.5159 5.8076 5.8076 6.1754 6.1754 6.3486 6.3486 7.1141 7.1141 7.2260 7.2260 7.4184 7.4184 7.4606 7.4606 7.6044 7.6044 7.7082 7.7082 8.0778 8.0778 8.1599 8.1599 8.5413 8.5413 8.6544 8.6544 9.9220 9.9220 10.0311 10.0311 10.6617 10.6617 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 0.9998 0.9998 0.7239 0.7239 0.0000 0.0000 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 0.4000 0.1851 ( 16447 PWs) bands (ev): -70.4650 -70.4650 -70.4640 -70.4640 -40.2535 -40.2535 -40.2516 -40.2516 -39.1077 -39.1077 -39.1046 -39.1046 -38.9775 -38.9775 -38.9770 -38.9770 -20.2783 -20.2783 -20.2720 -20.2720 -15.9169 -15.9169 -15.9167 -15.9167 -15.9145 -15.9145 -15.9142 -15.9142 -12.9433 -12.9433 -12.9426 -12.9426 -12.9364 -12.9364 -12.9359 -12.9359 -12.9309 -12.9309 -12.9301 -12.9301 -5.0709 -5.0709 -5.0458 -5.0458 -4.3031 -4.3031 -4.2395 -4.2395 -4.1437 -4.1437 -4.0748 -4.0748 -2.3563 -2.3563 -2.2569 -2.2569 4.1835 4.1835 4.4027 4.4027 5.4734 5.4734 5.8829 5.8829 6.1712 6.1712 6.3740 6.3740 7.1170 7.1170 7.2803 7.2803 7.4332 7.4332 7.4732 7.4732 7.6076 7.6076 7.6977 7.6977 8.1417 8.1417 8.2505 8.2505 8.5346 8.5346 8.7300 8.7300 9.5952 9.5952 9.9544 9.9544 10.9655 10.9655 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 0.9998 0.9998 0.8496 0.8496 0.0000 0.0000 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 = 0.4000 0.4000-0.0000 ( 16494 PWs) bands (ev): -70.4660 -70.4660 -70.4655 -70.4655 -40.2529 -40.2529 -40.2522 -40.2522 -39.1068 -39.1068 -39.1057 -39.1057 -38.9773 -38.9773 -38.9771 -38.9771 -20.2748 -20.2748 -20.2724 -20.2724 -15.9164 -15.9164 -15.9163 -15.9163 -15.9145 -15.9145 -15.9143 -15.9143 -12.9434 -12.9434 -12.9431 -12.9431 -12.9352 -12.9352 -12.9349 -12.9349 -12.9305 -12.9305 -12.9299 -12.9299 -5.0611 -5.0611 -5.0531 -5.0531 -4.2811 -4.2811 -4.2317 -4.2317 -4.1488 -4.1488 -4.0940 -4.0940 -2.3350 -2.3350 -2.2805 -2.2805 4.1648 4.1648 4.3163 4.3163 5.5382 5.5382 5.7824 5.7824 6.3286 6.3286 6.4394 6.4394 7.1251 7.1251 7.1423 7.1423 7.2491 7.2491 7.2771 7.2771 7.6227 7.6227 7.8014 7.8014 7.8435 7.8435 7.9854 7.9854 8.3985 8.3985 8.4672 8.4672 9.6122 9.6122 9.8420 9.8420 10.5665 10.5665 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 0.9993 0.9993 0.0028 0.0028 0.0001 0.0001 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 = 0.4000 0.4000 0.1851 ( 16486 PWs) bands (ev): -70.4658 -70.4658 -70.4653 -70.4653 -40.2529 -40.2529 -40.2522 -40.2522 -39.1068 -39.1068 -39.1056 -39.1056 -38.9773 -38.9773 -38.9771 -38.9771 -20.2748 -20.2748 -20.2724 -20.2724 -15.9164 -15.9164 -15.9162 -15.9162 -15.9146 -15.9146 -15.9143 -15.9143 -12.9434 -12.9434 -12.9431 -12.9431 -12.9353 -12.9353 -12.9350 -12.9350 -12.9305 -12.9305 -12.9298 -12.9298 -5.0614 -5.0614 -5.0534 -5.0534 -4.2834 -4.2834 -4.2302 -4.2302 -4.1522 -4.1522 -4.0947 -4.0947 -2.3176 -2.3176 -2.2807 -2.2807 4.1178 4.1178 4.3014 4.3014 5.4605 5.4605 5.8312 5.8312 6.2561 6.2561 6.4192 6.4192 7.1126 7.1126 7.2070 7.2070 7.2489 7.2489 7.3014 7.3014 7.6261 7.6261 7.8092 7.8092 7.8472 7.8472 7.9804 7.9804 8.3999 8.3999 8.4874 8.4874 9.7514 9.7514 9.9990 9.9990 10.9531 10.9531 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 0.9991 0.9991 0.0016 0.0016 0.0001 0.0001 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 7.7213 ev ! total energy = -837.40102616 Ry Harris-Foulkes estimate = -837.40102617 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -618.49578358 Ry hartree contribution = 335.29891834 Ry xc contribution = -148.35576522 Ry ewald contribution = -405.84765733 Ry smearing contrib. (-TS) = -0.00073837 Ry convergence has been achieved in 12 iterations Writing output data file RbMnBi.save init_run : 3.10s CPU 3.28s WALL ( 1 calls) electrons : 111.26s CPU 112.21s WALL ( 1 calls) Called by init_run: wfcinit : 2.66s CPU 2.72s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 94.42s CPU 95.19s WALL ( 13 calls) sum_band : 15.01s CPU 15.14s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.12s WALL ( 13 calls) newd : 1.55s CPU 1.61s WALL ( 13 calls) mix_rho : 0.14s CPU 0.14s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.17s WALL ( 324 calls) cegterg : 92.21s CPU 92.82s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.74s WALL ( 156 calls) addusdens : 1.16s CPU 1.17s WALL ( 13 calls) Called by *egterg: h_psi : 63.14s CPU 63.77s WALL ( 633 calls) s_psi : 1.58s CPU 1.62s WALL ( 633 calls) g_psi : 0.06s CPU 0.06s WALL ( 465 calls) cdiaghg : 21.69s CPU 21.76s WALL ( 609 calls) cegterg:over : 3.02s CPU 3.00s WALL ( 465 calls) cegterg:upda : 1.87s CPU 1.86s WALL ( 465 calls) cegterg:last : 0.80s CPU 0.78s WALL ( 156 calls) cdiaghg:chol : 0.67s CPU 0.67s WALL ( 609 calls) cdiaghg:inve : 0.48s CPU 0.50s WALL ( 609 calls) cdiaghg:para : 1.31s CPU 1.33s WALL ( 1218 calls) Called by h_psi: h_psi:vloc : 58.67s CPU 59.28s WALL ( 633 calls) h_psi:vnl : 4.38s CPU 4.37s WALL ( 633 calls) add_vuspsi : 2.21s CPU 2.17s WALL ( 633 calls) General routines calbec : 2.99s CPU 3.02s WALL ( 789 calls) fft : 0.43s CPU 0.43s WALL ( 397 calls) ffts : 0.10s CPU 0.08s WALL ( 104 calls) fftw : 68.58s CPU 69.32s WALL ( 176528 calls) interpolate : 0.19s CPU 0.19s WALL ( 104 calls) Parallel routines fft_scatter : 50.75s CPU 51.48s WALL ( 177029 calls) PWSCF : 2m 2.25s CPU 2m 6.37s WALL This run was terminated on: 2:32:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=