Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:27:37 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 68 32 9 3578 1185 179 Max 69 33 10 3582 1209 182 Sum 4905 2361 665 257799 86119 12965 bravais-lattice index = 14 lattice parameter (alat) = 11.5991 a.u. unit-cell volume = 1560.5481 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 152.00 number of Kohn-Sham states= 182 kinetic-energy cutoff = 55.0000 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)= 11.599138 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 S 6.00 32.06500 S( 1.00) Bi 15.00 208.98040 Bi( 1.00) Rh 17.00 102.90550 Rh( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 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 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), 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 = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 257799 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 86119 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 312, 182) NL pseudopotentials 0.97 Mb ( 156, 408) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3580) G-vector shells 0.01 Mb ( 886) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.47 Mb ( 312, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 2.27 Mb ( 408, 2, 182) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 151.99447, renormalised to 152.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 11.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 36.0 secs total energy = -1607.17251312 Ry Harris-Foulkes estimate = -1609.60103970 Ry estimated scf accuracy < 2.93944783 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 3.5 total cpu time spent up to now is 65.1 secs total energy = -1605.31941337 Ry Harris-Foulkes estimate = -1612.93449189 Ry estimated scf accuracy < 25.53695978 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 3.0 total cpu time spent up to now is 90.5 secs total energy = -1608.99922260 Ry Harris-Foulkes estimate = -1609.07186887 Ry estimated scf accuracy < 0.20356981 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 3.7 total cpu time spent up to now is 112.7 secs total energy = -1609.02520231 Ry Harris-Foulkes estimate = -1609.03439846 Ry estimated scf accuracy < 0.02524888 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 5.4 total cpu time spent up to now is 138.3 secs total energy = -1609.02949363 Ry Harris-Foulkes estimate = -1609.02986383 Ry estimated scf accuracy < 0.00103340 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-07, avg # of iterations = 7.4 total cpu time spent up to now is 170.4 secs total energy = -1609.02966110 Ry Harris-Foulkes estimate = -1609.02969562 Ry estimated scf accuracy < 0.00007943 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 191.0 secs total energy = -1609.02967745 Ry Harris-Foulkes estimate = -1609.02968016 Ry estimated scf accuracy < 0.00000728 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-09, avg # of iterations = 2.0 total cpu time spent up to now is 210.7 secs total energy = -1609.02967893 Ry Harris-Foulkes estimate = -1609.02967902 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 3.0 total cpu time spent up to now is 234.3 secs total energy = -1609.02967900 Ry Harris-Foulkes estimate = -1609.02967900 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-12, avg # of iterations = 2.0 total cpu time spent up to now is 253.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10827 PWs) bands (ev): -64.0528 -64.0528 -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -34.6691 -34.6691 -34.6685 -34.6685 -34.6685 -34.6685 -34.6675 -34.6675 -30.8069 -30.8069 -30.8069 -30.8069 -30.8050 -30.8050 -30.8050 -30.8050 -30.7413 -30.7413 -30.7401 -30.7401 -30.7395 -30.7395 -30.7395 -30.7395 -10.0532 -10.0532 -10.0494 -10.0494 -10.0494 -10.0494 -10.0443 -10.0443 -9.9403 -9.9403 -9.9403 -9.9403 -9.9282 -9.9282 -9.9282 -9.9282 -7.1462 -7.1462 -7.1363 -7.1363 -7.1285 -7.1285 -7.1285 -7.1285 -7.0363 -7.0363 -7.0363 -7.0363 -6.9982 -6.9982 -6.9982 -6.9982 -6.9788 -6.9788 -6.9454 -6.9454 -6.9346 -6.9346 -6.9346 -6.9346 -0.9125 -0.9125 0.2781 0.2781 0.2781 0.2781 0.2855 0.2855 3.7984 3.7984 3.8216 3.8216 3.8216 3.8216 4.3914 4.3914 8.2736 8.2736 8.2736 8.2736 8.3523 8.3523 9.1188 9.1188 9.3381 9.3381 9.3381 9.3381 9.4184 9.4184 9.4184 9.4184 9.5318 9.5318 9.6100 9.6100 9.6100 9.6100 10.0859 10.0859 10.7703 10.7703 10.7703 10.7703 10.7856 10.7856 11.3467 11.3467 11.3467 11.3467 11.8386 11.8386 11.9607 11.9607 11.9607 11.9607 12.0946 12.0946 12.1537 12.1537 12.1537 12.1537 12.3202 12.3202 12.3202 12.3202 12.5293 12.5293 12.6481 12.6481 12.6768 12.6768 12.6768 12.6768 12.8826 12.8826 13.1467 13.1467 13.1467 13.1467 14.7678 14.7678 14.7678 14.7678 14.8700 14.8700 16.1677 16.1677 16.9798 16.9798 16.9798 16.9798 17.3756 17.3756 17.6743 17.6743 18.3287 18.3287 18.3287 18.3287 19.0022 19.0022 19.0022 19.0022 20.7662 20.7662 20.9466 20.9466 21.1303 21.1304 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2500 ( 10747 PWs) bands (ev): -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0526 -64.0526 -34.6691 -34.6688 -34.6687 -34.6686 -34.6684 -34.6683 -34.6676 -34.6676 -30.8071 -30.8071 -30.8064 -30.8064 -30.8052 -30.8052 -30.8052 -30.8051 -30.7412 -30.7410 -30.7402 -30.7401 -30.7400 -30.7397 -30.7394 -30.7394 -10.0534 -10.0519 -10.0508 -10.0496 -10.0490 -10.0469 -10.0465 -10.0434 -9.9397 -9.9396 -9.9390 -9.9388 -9.9324 -9.9321 -9.9252 -9.9249 -7.1509 -7.1446 -7.1382 -7.1338 -7.1326 -7.1296 -7.1274 -7.1252 -7.0387 -7.0374 -7.0293 -7.0286 -7.0072 -7.0052 -6.9954 -6.9934 -6.9755 -6.9721 -6.9499 -6.9472 -6.9430 -6.9360 -6.9310 -6.9275 -0.7520 -0.7519 0.0740 0.0757 0.3201 0.3241 0.3476 0.3540 3.5039 3.5208 3.7775 3.7853 4.0875 4.1024 4.2216 4.2300 8.1517 8.1960 8.2419 8.3406 8.3640 8.4180 8.7758 8.8868 8.9840 9.0843 9.0979 9.1280 9.3594 9.3936 9.4410 9.4598 9.6198 9.6366 9.6543 9.7332 9.7362 9.7796 10.0368 10.0456 10.3819 10.8106 10.8997 11.0454 11.1101 11.1302 11.4012 11.4774 11.5229 11.5831 11.6686 11.7232 11.7833 11.8841 12.0710 12.1068 12.1269 12.1546 12.2064 12.2242 12.2426 12.3143 12.3339 12.3462 12.4041 12.4426 12.5056 12.5110 12.5704 12.5809 12.8389 12.8483 12.8654 12.9155 13.0758 13.1170 13.2902 13.3674 13.5993 13.6212 14.7050 14.7308 14.9560 14.9935 15.1241 15.1678 16.3019 16.4279 16.5388 16.6948 16.8476 16.9241 17.1976 17.2336 17.3440 17.4815 17.6887 17.7111 18.1729 18.3340 18.4087 18.4968 18.7436 18.8880 20.5023 20.5195 20.5565 20.5821 20.6423 20.6910 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000-0.5000 ( 10804 PWs) bands (ev): -64.0528 -64.0528 -64.0528 -64.0528 -64.0527 -64.0527 -64.0527 -64.0527 -34.6689 -34.6689 -34.6687 -34.6687 -34.6681 -34.6681 -34.6679 -34.6679 -30.8071 -30.8071 -30.8059 -30.8059 -30.8056 -30.8056 -30.8053 -30.8053 -30.7407 -30.7407 -30.7405 -30.7405 -30.7399 -30.7399 -30.7394 -30.7394 -10.0526 -10.0526 -10.0508 -10.0508 -10.0487 -10.0487 -10.0449 -10.0449 -9.9385 -9.9385 -9.9370 -9.9370 -9.9368 -9.9368 -9.9241 -9.9241 -7.1506 -7.1506 -7.1361 -7.1361 -7.1314 -7.1314 -7.1263 -7.1263 -7.0382 -7.0382 -7.0184 -7.0184 -7.0174 -7.0174 -6.9939 -6.9939 -6.9632 -6.9632 -6.9606 -6.9606 -6.9395 -6.9395 -6.9272 -6.9272 -0.3460 -0.3460 -0.3459 -0.3459 0.3723 0.3723 0.3787 0.3787 3.5338 3.5338 3.5496 3.5496 4.1643 4.1643 4.1782 4.1782 8.0516 8.0516 8.1694 8.1694 8.3958 8.3958 8.4615 8.4615 8.8966 8.8966 8.9562 8.9562 9.4191 9.4191 9.4652 9.4652 9.7288 9.7288 9.7685 9.7685 10.1872 10.1872 10.2580 10.2580 10.5198 10.5198 10.9251 10.9251 11.1645 11.1645 11.2958 11.2958 11.5601 11.5601 11.6848 11.6848 12.0264 12.0264 12.0401 12.0401 12.1729 12.1729 12.2381 12.2381 12.3651 12.3651 12.4155 12.4155 12.4282 12.4282 12.4482 12.4482 12.8679 12.8679 12.9184 12.9184 13.1670 13.1670 13.2962 13.2962 13.5945 13.5945 13.6287 13.6287 15.0617 15.0617 15.0748 15.0748 15.8931 15.8931 15.8973 15.8973 16.4506 16.4506 16.5856 16.5856 17.3456 17.3456 17.3802 17.3802 17.6787 17.6787 17.6881 17.6881 18.2675 18.2675 18.3488 18.3488 19.7804 19.7804 19.8245 19.8245 20.2819 20.2819 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2500 0.2500 ( 10749 PWs) bands (ev): -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0526 -64.0526 -34.6690 -34.6687 -34.6687 -34.6686 -34.6684 -34.6682 -34.6677 -34.6677 -30.8071 -30.8071 -30.8063 -30.8062 -30.8055 -30.8054 -30.8051 -30.8051 -30.7411 -30.7408 -30.7402 -30.7401 -30.7401 -30.7398 -30.7394 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16.2431 16.4216 16.4469 16.5685 16.8530 16.9511 17.0935 17.1858 17.4915 17.5850 17.6724 17.8229 17.9433 18.1834 18.3772 18.8449 18.9338 20.1738 20.2568 20.3675 20.4754 20.5329 20.5611 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2500-0.5000 ( 10758 PWs) bands (ev): -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0526 -64.0526 -34.6688 -34.6688 -34.6686 -34.6686 -34.6681 -34.6681 -34.6680 -34.6680 -30.8070 -30.8070 -30.8062 -30.8062 -30.8055 -30.8055 -30.8053 -30.8053 -30.7407 -30.7407 -30.7404 -30.7404 -30.7399 -30.7399 -30.7395 -30.7395 -10.0529 -10.0529 -10.0508 -10.0508 -10.0482 -10.0482 -10.0451 -10.0451 -9.9396 -9.9396 -9.9375 -9.9375 -9.9332 -9.9332 -9.9252 -9.9252 -7.1504 -7.1504 -7.1413 -7.1413 -7.1287 -7.1287 -7.1260 -7.1260 -7.0350 -7.0350 -7.0206 -7.0206 -7.0138 -7.0138 -6.9970 -6.9970 -6.9630 -6.9630 -6.9571 -6.9571 -6.9399 -6.9399 -6.9294 -6.9294 -0.2319 -0.2319 -0.2283 -0.2283 0.3139 0.3139 0.3198 0.3198 3.4203 3.4203 3.4326 3.4326 4.0874 4.0874 4.0961 4.0961 8.1267 8.1267 8.2416 8.2416 8.3577 8.3577 8.5021 8.5021 8.6843 8.6843 8.8663 8.8663 9.3330 9.3330 9.3907 9.3907 9.7932 9.7932 9.8923 9.8923 10.1435 10.1435 10.2494 10.2494 10.7327 10.7327 11.1120 11.1120 11.2385 11.2385 11.4309 11.4309 11.7031 11.7031 11.8824 11.8824 11.9477 11.9477 12.0706 12.0706 12.1050 12.1050 12.1553 12.1553 12.3048 12.3048 12.4256 12.4256 12.6013 12.6013 12.6740 12.6740 12.8843 12.8843 13.0741 13.0741 13.1874 13.1874 13.2690 13.2690 13.6605 13.6605 13.9478 13.9478 14.9987 14.9987 15.0315 15.0315 15.5417 15.5417 15.6223 15.6223 16.2716 16.2716 16.4535 16.4535 16.9814 16.9814 17.1183 17.1183 17.6814 17.6814 18.1303 18.1303 18.3683 18.3683 18.6078 18.6078 20.0300 20.0300 20.1183 20.1183 20.4705 20.4705 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000-0.5000-0.5000 ( 10704 PWs) bands (ev): -64.0527 -64.0527 -64.0527 -64.0527 -64.0526 -64.0526 -64.0526 -64.0526 -34.6686 -34.6686 -34.6686 -34.6686 -34.6681 -34.6681 -34.6681 -34.6681 -30.8066 -30.8066 -30.8066 -30.8066 -30.8053 -30.8053 -30.8053 -30.8053 -30.7406 -30.7406 -30.7406 -30.7406 -30.7396 -30.7396 -30.7396 -30.7396 -10.0521 -10.0521 -10.0521 -10.0521 -10.0462 -10.0462 -10.0462 -10.0462 -9.9390 -9.9390 -9.9390 -9.9390 -9.9284 -9.9284 -9.9284 -9.9284 -7.1476 -7.1476 -7.1476 -7.1476 -7.1266 -7.1266 -7.1266 -7.1266 -7.0277 -7.0277 -7.0277 -7.0277 -7.0047 -7.0047 -7.0047 -7.0047 -6.9588 -6.9588 -6.9588 -6.9588 -6.9353 -6.9353 -6.9353 -6.9353 -0.0436 -0.0436 -0.0436 -0.0436 0.1865 0.1865 0.1865 0.1865 3.2965 3.2965 3.2965 3.2965 4.0517 4.0517 4.0517 4.0517 8.0370 8.0370 8.0370 8.0370 8.2873 8.2873 8.2873 8.2873 9.0072 9.0072 9.0072 9.0072 9.2168 9.2168 9.2168 9.2168 10.0533 10.0533 10.0533 10.0533 10.4118 10.4118 10.4118 10.4118 11.0016 11.0016 11.0016 11.0016 11.3795 11.3795 11.3795 11.3795 11.6726 11.6726 11.6726 11.6726 11.9673 11.9673 11.9673 11.9673 12.1930 12.1930 12.1930 12.1930 12.4344 12.4344 12.4344 12.4344 12.6457 12.6457 12.6457 12.6457 12.7598 12.7598 12.7598 12.7598 13.5895 13.5895 13.5895 13.5895 13.9046 13.9046 13.9046 13.9046 15.2883 15.2883 15.2883 15.2883 15.4293 15.4293 15.4293 15.4293 16.1476 16.1476 16.1476 16.1476 16.6944 16.6944 16.6944 16.6944 17.8477 17.8477 17.8477 17.8477 18.5151 18.5151 18.5151 18.5151 20.3415 20.3415 20.3415 20.3416 20.5310 20.5310 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2500 0.2500 ( 10747 PWs) bands (ev): -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0526 -34.6689 -34.6687 -34.6686 -34.6685 -34.6684 -34.6682 -34.6679 -34.6678 -30.8071 -30.8069 -30.8063 -30.8061 -30.8057 -30.8057 -30.8050 -30.8049 -30.7411 -30.7408 -30.7403 -30.7401 -30.7399 -30.7399 -30.7395 -30.7394 -10.0536 -10.0523 -10.0510 -10.0496 -10.0490 -10.0484 -10.0460 -10.0438 -9.9415 -9.9404 -9.9361 -9.9348 -9.9337 -9.9334 -9.9257 -9.9252 -7.1521 -7.1479 -7.1414 -7.1385 -7.1343 -7.1323 -7.1243 -7.1220 -7.0364 -7.0303 -7.0259 -7.0214 -7.0137 -7.0080 -7.0000 -6.9959 -6.9703 -6.9634 -6.9540 -6.9470 -6.9438 -6.9399 -6.9326 -6.9282 -0.4601 -0.4598 0.1099 0.1140 0.2218 0.2256 0.3303 0.3315 3.2902 3.3017 3.6013 3.6051 3.9966 4.0022 4.0193 4.0233 8.0198 8.0222 8.1194 8.2642 8.3676 8.5220 8.6833 8.7082 8.8624 8.8691 9.1179 9.2409 9.3042 9.3380 9.4233 9.4631 9.4688 9.4974 9.7289 9.7904 9.8377 9.9070 10.3053 10.3446 10.9209 10.9698 11.0404 11.1298 11.3033 11.4550 11.4575 11.5669 11.7152 11.7952 11.8081 11.8337 11.9502 12.0288 12.0480 12.0891 12.1265 12.1899 12.2089 12.2274 12.2427 12.3000 12.3653 12.3883 12.5112 12.5334 12.5418 12.6001 12.7669 12.8214 12.9504 13.0026 13.0718 13.1700 13.2289 13.3287 13.4451 13.6064 13.6272 13.6678 14.7241 14.8365 15.1381 15.1470 15.6191 15.7421 15.9885 16.0557 16.1679 16.1693 16.6931 16.8163 16.8934 17.0087 17.0525 17.2076 17.3238 17.6255 17.7196 17.7433 18.2231 18.4545 18.7642 18.9437 19.9187 19.9636 20.1850 20.2256 20.3265 20.3785 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2500-0.5000 ( 10748 PWs) bands (ev): -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -34.6687 -34.6687 -34.6686 -34.6686 -34.6682 -34.6682 -34.6681 -34.6681 -30.8069 -30.8069 -30.8061 -30.8061 -30.8059 -30.8059 -30.8049 -30.8049 -30.7410 -30.7410 -30.7402 -30.7402 -30.7399 -30.7399 -30.7395 -30.7395 -10.0529 -10.0529 -10.0508 -10.0508 -10.0489 -10.0489 -10.0447 -10.0447 -9.9413 -9.9413 -9.9349 -9.9349 -9.9329 -9.9329 -9.9261 -9.9261 -7.1505 -7.1505 -7.1423 -7.1423 -7.1344 -7.1344 -7.1219 -7.1219 -7.0316 -7.0316 -7.0174 -7.0174 -7.0159 -7.0159 -6.9999 -6.9999 -6.9630 -6.9630 -6.9530 -6.9530 -6.9413 -6.9413 -6.9317 -6.9317 -0.1287 -0.1287 -0.1252 -0.1252 0.2871 0.2871 0.2924 0.2924 3.3331 3.3331 3.3424 3.3424 3.9327 3.9327 3.9385 3.9385 7.9713 7.9713 8.1264 8.1264 8.4701 8.4701 8.5368 8.5368 8.8368 8.8368 8.9483 8.9483 9.3285 9.3285 9.3672 9.3672 9.8536 9.8536 9.9615 9.9615 10.2251 10.2251 10.2819 10.2819 10.9023 10.9023 11.2213 11.2213 11.4797 11.4797 11.5622 11.5622 11.6428 11.6428 11.8343 11.8343 12.0402 12.0402 12.0900 12.0900 12.2028 12.2028 12.2334 12.2334 12.3644 12.3644 12.4488 12.4488 12.5584 12.5584 12.6873 12.6873 12.8621 12.8621 12.9284 12.9284 13.1662 13.1662 13.2325 13.2325 13.5646 13.5646 13.8856 13.8856 14.9414 14.9414 14.9942 14.9942 15.6070 15.6070 15.7125 15.7125 16.0741 16.0741 16.5298 16.5298 16.9696 16.9696 17.2118 17.2118 17.5805 17.5805 17.8239 17.8239 18.2399 18.2399 18.6203 18.6203 19.9558 19.9558 20.0588 20.0588 20.4983 20.4985 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2500-0.5000-0.5000 ( 10720 PWs) bands (ev): -64.0527 -64.0527 -64.0527 -64.0527 -64.0526 -64.0526 -64.0526 -64.0526 -34.6686 -34.6686 -34.6685 -34.6685 -34.6682 -34.6682 -34.6682 -34.6682 -30.8066 -30.8066 -30.8065 -30.8065 -30.8060 -30.8060 -30.8048 -30.8048 -30.7411 -30.7411 -30.7401 -30.7401 -30.7397 -30.7397 -30.7396 -30.7396 -10.0524 -10.0524 -10.0516 -10.0516 -10.0489 -10.0489 -10.0445 -10.0445 -9.9419 -9.9419 -9.9347 -9.9347 -9.9297 -9.9297 -9.9283 -9.9283 -7.1489 -7.1489 -7.1458 -7.1458 -7.1365 -7.1365 -7.1203 -7.1203 -7.0239 -7.0239 -7.0238 -7.0238 -7.0077 -7.0077 -7.0075 -7.0075 -6.9615 -6.9615 -6.9514 -6.9514 -6.9393 -6.9393 -6.9363 -6.9363 0.0341 0.0341 0.0347 0.0347 0.2049 0.2049 0.2057 0.2057 3.2578 3.2578 3.2623 3.2623 3.7751 3.7751 3.7768 3.7768 8.1067 8.1067 8.1174 8.1174 8.3053 8.3053 8.3099 8.3099 9.0935 9.0935 9.0973 9.0973 9.2471 9.2471 9.2739 9.2739 10.0029 10.0029 10.0692 10.0692 10.2075 10.2075 10.2590 10.2590 11.3247 11.3247 11.4164 11.4164 11.5586 11.5586 11.5640 11.5640 11.8657 11.8657 11.8806 11.8806 11.9867 11.9867 12.0295 12.0295 12.1611 12.1611 12.2084 12.2084 12.4233 12.4233 12.4481 12.4481 12.6062 12.6062 12.6544 12.6544 12.8277 12.8277 12.8319 12.8319 13.4383 13.4383 13.4654 13.4654 13.6186 13.6186 13.6933 13.6933 14.8618 14.8618 14.9496 14.9496 15.1394 15.1394 15.2160 15.2160 16.3474 16.3474 16.6238 16.6238 16.7046 16.7046 17.0157 17.0157 17.7837 17.7837 18.0858 18.0858 18.3355 18.3355 18.4199 18.4199 20.1027 20.1027 20.1417 20.1417 20.3414 20.3414 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 =-0.5000-0.5000-0.5000 ( 10768 PWs) bands (ev): -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -34.6686 -34.6686 -34.6683 -34.6683 -34.6683 -34.6683 -34.6683 -34.6683 -30.8065 -30.8065 -30.8065 -30.8065 -30.8065 -30.8065 -30.8046 -30.8046 -30.7413 -30.7413 -30.7398 -30.7398 -30.7398 -30.7398 -30.7398 -30.7398 -10.0514 -10.0514 -10.0514 -10.0514 -10.0514 -10.0514 -10.0442 -10.0442 -9.9428 -9.9428 -9.9307 -9.9307 -9.9307 -9.9307 -9.9307 -9.9307 -7.1455 -7.1455 -7.1455 -7.1455 -7.1455 -7.1455 -7.1184 -7.1184 -7.0155 -7.0155 -7.0155 -7.0155 -7.0155 -7.0155 -7.0151 -7.0151 -6.9612 -6.9612 -6.9427 -6.9427 -6.9427 -6.9427 -6.9427 -6.9427 0.1698 0.1698 0.1698 0.1698 0.1698 0.1698 0.1722 0.1722 3.3609 3.3609 3.3706 3.3706 3.3706 3.3706 3.3706 3.3706 8.2150 8.2150 8.2444 8.2444 8.2444 8.2444 8.2444 8.2444 9.2974 9.2974 9.2974 9.2974 9.2974 9.2974 9.3593 9.3593 9.8238 9.8238 10.0174 10.0174 10.0174 10.0174 10.0174 10.0174 11.7395 11.7395 11.7395 11.7395 11.7395 11.7395 11.8776 11.8776 11.9646 11.9646 11.9855 11.9855 11.9855 11.9855 11.9855 11.9855 12.2389 12.2389 12.3532 12.3532 12.3532 12.3532 12.3532 12.3532 12.8811 12.8811 12.8811 12.8811 12.8811 12.8811 13.1976 13.1976 13.3000 13.3000 13.4296 13.4296 13.4296 13.4296 13.4296 13.4296 14.5093 14.5093 14.5486 14.5486 14.5486 14.5486 14.5486 14.5486 16.6992 16.6992 16.6992 16.6992 16.6992 16.6992 17.2293 17.2293 17.9001 17.9001 18.2083 18.2083 18.2083 18.2083 18.2083 18.2083 20.4119 20.4127 20.4518 20.4518 20.4518 20.4518 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000-0.5000 0.2500 ( 10758 PWs) bands (ev): -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -64.0527 -34.6688 -34.6688 -34.6686 -34.6686 -34.6681 -34.6681 -34.6680 -34.6680 -30.8070 -30.8070 -30.8060 -30.8060 -30.8057 -30.8057 -30.8052 -30.8052 -30.7408 -30.7408 -30.7404 -30.7404 -30.7400 -30.7400 -30.7394 -30.7394 -10.0528 -10.0528 -10.0511 -10.0511 -10.0480 -10.0480 -10.0451 -10.0451 -9.9396 -9.9396 -9.9376 -9.9376 -9.9332 -9.9332 -9.9252 -9.9252 -7.1505 -7.1505 -7.1412 -7.1412 -7.1290 -7.1290 -7.1259 -7.1259 -7.0349 -7.0349 -7.0209 -7.0209 -7.0136 -7.0136 -6.9970 -6.9970 -6.9630 -6.9630 -6.9571 -6.9571 -6.9398 -6.9398 -6.9295 -6.9295 -0.2314 -0.2314 -0.2292 -0.2292 0.3142 0.3142 0.3202 0.3202 3.4060 3.4060 3.4169 3.4169 4.1113 4.1113 4.1217 4.1217 7.8685 7.8685 8.0426 8.0426 8.4223 8.4223 8.6097 8.6097 8.9734 8.9734 9.0496 9.0496 9.2394 9.2394 9.3391 9.3391 9.9099 9.9099 9.9689 9.9689 10.2065 10.2065 10.3482 10.3482 10.5363 10.5363 10.9200 10.9200 11.1546 11.1546 11.4052 11.4052 11.5154 11.5154 11.7533 11.7533 12.0752 12.0752 12.1776 12.1776 12.2286 12.2286 12.3224 12.3224 12.3368 12.3368 12.3959 12.3959 12.5088 12.5088 12.7049 12.7049 12.8359 12.8359 12.9420 12.9420 13.1352 13.1352 13.2552 13.2552 13.6687 13.6687 13.8725 13.8725 15.0364 15.0364 15.0952 15.0952 15.7731 15.7731 15.9088 15.9088 16.2857 16.2857 16.6327 16.6327 16.9416 16.9416 17.0887 17.0887 17.5903 17.5903 17.7567 17.7567 17.9402 17.9402 18.5966 18.5966 20.1082 20.1082 20.2381 20.2381 20.5411 20.5413 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 14.2383 ev ! total energy = -1609.02967900 Ry Harris-Foulkes estimate = -1609.02967900 Ry estimated scf accuracy < 5.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -551.59811286 Ry hartree contribution = 366.72565812 Ry xc contribution = -269.06458240 Ry ewald contribution = -1155.09264187 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BiRhS.save init_run : 10.90s CPU 7.14s WALL ( 1 calls) electrons : 310.86s CPU 243.15s WALL ( 1 calls) Called by init_run: wfcinit : 8.89s CPU 5.98s WALL ( 1 calls) potinit : 0.30s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 239.60s CPU 205.88s WALL ( 10 calls) sum_band : 62.11s CPU 32.41s WALL ( 10 calls) v_of_rho : 0.64s CPU 0.33s WALL ( 11 calls) v_h : 0.06s CPU 0.03s WALL ( 11 calls) v_xc : 0.58s CPU 0.31s WALL ( 11 calls) newd : 8.32s CPU 4.39s WALL ( 11 calls) mix_rho : 0.42s CPU 0.22s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.14s WALL ( 231 calls) cegterg : 235.20s CPU 203.56s WALL ( 110 calls) Called by sum_band: sum_band:bec : 5.56s CPU 2.79s WALL ( 110 calls) addusdens : 3.04s CPU 1.82s WALL ( 10 calls) Called by *egterg: h_psi : 158.09s CPU 123.96s WALL ( 517 calls) s_psi : 7.15s CPU 7.15s WALL ( 517 calls) g_psi : 0.05s CPU 0.06s WALL ( 396 calls) cdiaghg : 63.24s CPU 63.44s WALL ( 506 calls) cegterg:over : 6.25s CPU 6.29s WALL ( 396 calls) cegterg:upda : 3.25s CPU 3.22s WALL ( 396 calls) cegterg:last : 1.33s CPU 1.35s WALL ( 110 calls) cdiaghg:chol : 2.09s CPU 2.06s WALL ( 506 calls) cdiaghg:inve : 1.58s CPU 1.63s WALL ( 506 calls) cdiaghg:para : 4.79s CPU 4.79s WALL ( 1012 calls) Called by h_psi: h_psi:vloc : 145.87s CPU 111.92s WALL ( 517 calls) h_psi:vnl : 12.06s CPU 11.94s WALL ( 517 calls) add_vuspsi : 5.54s CPU 5.58s WALL ( 517 calls) General routines calbec : 12.06s CPU 9.18s WALL ( 627 calls) fft : 2.15s CPU 1.12s WALL ( 325 calls) ffts : 0.19s CPU 0.10s WALL ( 84 calls) fftw : 187.84s CPU 133.03s WALL ( 252724 calls) interpolate : 0.57s CPU 0.30s WALL ( 84 calls) Parallel routines fft_scatter : 158.44s CPU 116.21s WALL ( 253133 calls) PWSCF : 5m35.24s CPU 4m27.10s WALL This run was terminated on: 21:32: 4 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=