Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:46:31 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 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 63 48 13 4589 3102 423 Max 64 49 15 4594 3125 431 Sum 4547 3521 939 330639 224359 30811 bravais-lattice index = 14 lattice parameter (alat) = 14.3827 a.u. unit-cell volume = 4696.6616 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 259.0000 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)= 14.382705 celldm(2)= 1.068059 celldm(3)= 1.477992 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 1.068059 0.000000 ) a(3) = ( 0.000000 0.000000 1.477992 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.936278 -0.000000 ) b(3) = ( 0.000000 0.000000 0.676593 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Ge 4.00 72.64000 Ge( 1.00) Br 7.00 79.90400 Br( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7389962 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2255312), wk = 0.0740741 k( 3) = ( 0.0000000 0.3120925 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3120925 0.2255312), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2255312), wk = 0.1481481 k( 7) = ( 0.3333333 0.3120925 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3120925 0.2255312), wk = 0.1481481 k( 9) = ( -0.3333333 0.3120925 0.0000000), wk = 0.0740741 k( 10) = ( -0.3333333 0.3120925 -0.2255312), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( -0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 330639 G-vectors FFT dimensions: ( 75, 80, 120) Smooth grid: 224359 G-vectors FFT dimensions: ( 72, 72, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.95 Mb ( 780, 164) NL pseudopotentials 2.14 Mb ( 390, 360) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.04 Mb ( 4593) G-vector shells 0.02 Mb ( 2328) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.81 Mb ( 780, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.80 Mb ( 360, 2, 164) Arrays for rho mixing 1.46 Mb ( 12000, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 135.90551, renormalised to 136.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 4.2 total cpu time spent up to now is 39.3 secs total energy = -643.31544410 Ry Harris-Foulkes estimate = -643.54197506 Ry estimated scf accuracy < 0.36839560 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 3.7 total cpu time spent up to now is 56.1 secs total energy = -643.40101482 Ry Harris-Foulkes estimate = -643.48290906 Ry estimated scf accuracy < 0.14850981 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 2.3 total cpu time spent up to now is 71.1 secs total energy = -643.43737164 Ry Harris-Foulkes estimate = -643.43846004 Ry estimated scf accuracy < 0.00469826 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-06, avg # of iterations = 8.5 total cpu time spent up to now is 95.2 secs total energy = -643.43833756 Ry Harris-Foulkes estimate = -643.43855954 Ry estimated scf accuracy < 0.00064052 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-07, avg # of iterations = 2.0 total cpu time spent up to now is 109.5 secs total energy = -643.43849545 Ry Harris-Foulkes estimate = -643.43850050 Ry estimated scf accuracy < 0.00003490 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 2.0 total cpu time spent up to now is 124.1 secs total energy = -643.43850593 Ry Harris-Foulkes estimate = -643.43850553 Ry estimated scf accuracy < 0.00000271 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 2.2 total cpu time spent up to now is 138.9 secs total energy = -643.43850697 Ry Harris-Foulkes estimate = -643.43850695 Ry estimated scf accuracy < 0.00000050 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-10, avg # of iterations = 2.2 total cpu time spent up to now is 154.4 secs total energy = -643.43850713 Ry Harris-Foulkes estimate = -643.43850712 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 2.0 total cpu time spent up to now is 170.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28037 PWs) bands (ev): -23.2779 -23.2779 -23.2775 -23.2775 -23.2767 -23.2767 -23.2765 -23.2765 -11.9930 -11.9930 -11.8699 -11.8699 -11.7453 -11.7453 -11.6849 -11.6849 -11.4765 -11.4765 -11.4561 -11.4561 -11.4194 -11.4194 -11.4164 -11.4164 -11.4118 -11.4118 -11.3251 -11.3251 -11.3191 -11.3191 -11.3132 -11.3132 -7.9849 -7.9849 -7.9775 -7.9775 -7.9653 -7.9653 -7.9613 -7.9613 -7.1274 -7.1274 -7.1161 -7.1161 -7.1122 -7.1122 -7.1060 -7.1060 -7.0999 -7.0999 -7.0966 -7.0966 -7.0875 -7.0875 -7.0753 -7.0753 -5.4504 -5.4504 -4.9650 -4.9650 -4.5827 -4.5827 -4.1125 -4.1125 -1.3787 -1.3787 -1.3286 -1.3286 -1.2222 -1.2222 -1.2148 -1.2148 -1.1895 -1.1895 -0.7116 -0.7116 -0.3923 -0.3923 -0.3597 -0.3597 -0.2062 -0.2062 -0.1071 -0.1071 -0.0228 -0.0228 0.0150 0.0150 0.1674 0.1674 0.2209 0.2209 0.3367 0.3367 0.4692 0.4692 0.5649 0.5649 0.6754 0.6754 0.6789 0.6789 0.7219 0.7219 0.8288 0.8288 0.8685 0.8685 0.9142 0.9142 0.9367 0.9367 1.0151 1.0151 1.0363 1.0363 1.1318 1.1318 1.2063 1.2063 1.2463 1.2463 1.3238 1.3238 1.3850 1.3850 1.4039 1.4039 1.5537 1.5537 1.9715 1.9715 2.4837 2.4837 3.1694 3.1694 4.9100 4.9100 5.0282 5.0282 5.0847 5.0847 5.3579 5.3579 5.4830 5.4830 5.6291 5.6291 6.5229 6.5229 7.6262 7.6262 7.6458 7.6458 7.8367 7.8367 7.8843 7.8844 7.9435 7.9435 7.9893 7.9893 8.2234 8.2235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2255 ( 28064 PWs) bands (ev): -23.2778 -23.2778 -23.2776 -23.2776 -23.2767 -23.2767 -23.2765 -23.2765 -11.9673 -11.9673 -11.9071 -11.9071 -11.7316 -11.7316 -11.7017 -11.7017 -11.4478 -11.4478 -11.4437 -11.4437 -11.4251 -11.4251 -11.4219 -11.4219 -11.4016 -11.4016 -11.3515 -11.3515 -11.3173 -11.3173 -11.3144 -11.3144 -7.9817 -7.9817 -7.9770 -7.9770 -7.9665 -7.9665 -7.9635 -7.9635 -7.1235 -7.1235 -7.1174 -7.1174 -7.1097 -7.1097 -7.1033 -7.1033 -7.0991 -7.0991 -7.0968 -7.0968 -7.0893 -7.0893 -7.0815 -7.0815 -5.3438 -5.3438 -5.1036 -5.1036 -4.4844 -4.4844 -4.2532 -4.2532 -1.3391 -1.3391 -1.2883 -1.2883 -1.2128 -1.2128 -1.1966 -1.1966 -0.9120 -0.9120 -0.5753 -0.5753 -0.4352 -0.4352 -0.3620 -0.3620 -0.2585 -0.2585 -0.2111 -0.2111 -0.0747 -0.0747 -0.0343 -0.0343 0.0887 0.0887 0.2063 0.2063 0.3138 0.3138 0.4348 0.4348 0.5297 0.5297 0.6091 0.6091 0.6876 0.6876 0.7720 0.7720 0.8494 0.8494 0.8685 0.8685 0.9023 0.9023 1.0233 1.0233 1.0627 1.0627 1.1017 1.1017 1.1050 1.1050 1.1886 1.1886 1.2484 1.2484 1.2755 1.2755 1.3509 1.3509 1.3603 1.3603 1.5823 1.5823 1.7582 1.7582 2.5626 2.5626 2.8481 2.8481 5.0715 5.0715 5.1806 5.1806 5.2502 5.2502 5.3753 5.3753 5.8028 5.8028 6.2355 6.2355 6.8101 6.8101 7.1061 7.1061 7.4289 7.4289 7.4592 7.4592 7.7733 7.7733 7.8487 7.8487 7.9420 7.9420 7.9811 7.9811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3121-0.0000 ( 28014 PWs) bands (ev): -23.2776 -23.2776 -23.2772 -23.2772 -23.2770 -23.2770 -23.2767 -23.2767 -11.9442 -11.9440 -11.8269 -11.8266 -11.8233 -11.8232 -11.7280 -11.7276 -11.4727 -11.4725 -11.4622 -11.4621 -11.4036 -11.4030 -11.3881 -11.3878 -11.3870 -11.3868 -11.3402 -11.3402 -11.3332 -11.3328 -11.3319 -11.3318 -7.9816 -7.9809 -7.9775 -7.9762 -7.9661 -7.9654 -7.9629 -7.9625 -7.1240 -7.1219 -7.1210 -7.1157 -7.1082 -7.1080 -7.1066 -7.1020 -7.1003 -7.0996 -7.0931 -7.0914 -7.0901 -7.0887 -7.0795 -7.0795 -5.2592 -5.2592 -4.8325 -4.8324 -4.7819 -4.7791 -4.3656 -4.3607 -1.3899 -1.3543 -1.2859 -1.2643 -1.1198 -1.1153 -1.0103 -0.9763 -0.8631 -0.8604 -0.5984 -0.5973 -0.5189 -0.4646 -0.4163 -0.3779 -0.3389 -0.3060 -0.2724 -0.2356 -0.0779 -0.0493 0.0150 0.0525 0.1634 0.1665 0.2460 0.2796 0.3011 0.3197 0.3926 0.4817 0.4977 0.5714 0.6050 0.6123 0.6306 0.6464 0.7017 0.7066 0.7221 0.7348 0.7821 0.8095 0.8633 0.8932 0.9313 0.9440 0.9841 1.0203 1.0442 1.0731 1.1296 1.1591 1.1762 1.2042 1.2212 1.2466 1.2499 1.2855 1.2961 1.3381 1.3602 1.3789 1.6542 1.6706 1.9552 1.9971 2.1137 2.1652 2.6109 2.6617 5.1255 5.1379 5.4182 5.4228 5.7051 5.7243 5.8446 5.8611 6.0098 6.0232 6.1475 6.1577 6.9463 6.9558 7.0688 7.0772 7.1371 7.1472 7.3059 7.3163 7.3904 7.3982 7.8270 7.8619 7.9857 8.0221 8.0428 8.0655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3121 0.2255 ( 28011 PWs) bands (ev): -23.2775 -23.2775 -23.2773 -23.2773 -23.2769 -23.2769 -23.2768 -23.2768 -11.9191 -11.9189 -11.8600 -11.8600 -11.8059 -11.8056 -11.7575 -11.7572 -11.4417 -11.4417 -11.4386 -11.4384 -11.4091 -11.4088 -11.4024 -11.4021 -11.3811 -11.3810 -11.3519 -11.3518 -11.3388 -11.3387 -11.3352 -11.3349 -7.9785 -7.9782 -7.9745 -7.9737 -7.9690 -7.9685 -7.9652 -7.9650 -7.1201 -7.1188 -7.1166 -7.1133 -7.1085 -7.1084 -7.1047 -7.1025 -7.1009 -7.0969 -7.0940 -7.0930 -7.0914 -7.0911 -7.0849 -7.0844 -5.1552 -5.1546 -4.9193 -4.9173 -4.7331 -4.7322 -4.5031 -4.4998 -1.1957 -1.1840 -1.0933 -1.0782 -1.0609 -1.0358 -0.9946 -0.9697 -0.9296 -0.9013 -0.5926 -0.5848 -0.5435 -0.5385 -0.4621 -0.4108 -0.3068 -0.3052 -0.2563 -0.2407 -0.1468 -0.1415 -0.0965 -0.0743 0.1661 0.2206 0.2481 0.2687 0.2900 0.3046 0.4104 0.4182 0.4437 0.4766 0.5247 0.5272 0.5929 0.6034 0.6213 0.6405 0.7424 0.8341 0.8365 0.8795 0.8947 0.9079 0.9790 1.0053 1.0350 1.0658 1.0962 1.1069 1.1281 1.1364 1.1897 1.1913 1.2346 1.2527 1.2721 1.2917 1.3001 1.3099 1.3309 1.3462 1.6795 1.7174 1.8730 1.9338 2.0317 2.0806 2.3180 2.3725 5.7181 5.7523 5.8081 5.8148 5.9088 5.9130 5.9603 5.9815 6.0724 6.1007 6.1113 6.1126 6.9744 6.9923 7.0670 7.0880 7.1324 7.1347 7.1835 7.1940 7.2899 7.2988 7.4002 7.4155 7.5642 7.5971 7.9826 7.9886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 28038 PWs) bands (ev): -23.2776 -23.2776 -23.2774 -23.2774 -23.2768 -23.2768 -23.2766 -23.2766 -11.9398 -11.9395 -11.8394 -11.8390 -11.7893 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5.8155 5.8391 6.0495 6.0607 6.2625 6.2699 6.8607 6.8712 7.0887 7.0898 7.2208 7.2299 7.3283 7.3296 7.5774 7.5914 7.8978 7.9131 8.0466 8.0572 8.1377 8.1630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.2255 ( 28057 PWs) bands (ev): -23.2776 -23.2776 -23.2774 -23.2774 -23.2768 -23.2768 -23.2767 -23.2767 -11.9149 -11.9148 -11.8602 -11.8600 -11.7855 -11.7851 -11.7429 -11.7426 -11.4435 -11.4435 -11.4425 -11.4425 -11.4248 -11.4244 -11.4219 -11.4218 -11.3746 -11.3738 -11.3585 -11.3582 -11.3467 -11.3465 -11.3423 -11.3420 -7.9791 -7.9789 -7.9721 -7.9717 -7.9649 -7.9643 -7.9602 -7.9600 -7.1201 -7.1199 -7.1102 -7.1102 -7.1054 -7.1044 -7.1025 -7.0997 -7.0956 -7.0954 -7.0922 -7.0906 -7.0851 -7.0851 -7.0806 -7.0794 -5.1499 -5.1490 -4.9119 -4.9103 -4.7251 -4.7238 -4.4917 -4.4887 -1.2696 -1.2498 -1.2070 -1.1656 -1.0786 -1.0561 -1.0208 -0.9680 -0.8516 -0.7927 -0.6852 -0.6782 -0.6117 -0.5444 -0.5085 -0.4321 -0.2786 -0.2314 -0.1769 -0.1055 -0.0427 0.0027 0.0092 0.0629 0.1550 0.1582 0.2621 0.2670 0.3077 0.3177 0.3905 0.4011 0.4415 0.4555 0.4845 0.5376 0.6026 0.6399 0.7219 0.7598 0.7784 0.7837 0.8466 0.8706 0.8812 0.8987 0.9571 0.9889 1.0280 1.0281 1.0535 1.0568 1.1137 1.1412 1.1614 1.1728 1.2069 1.2257 1.2445 1.2537 1.2897 1.2911 1.3348 1.3423 1.5154 1.5846 1.7813 1.7899 2.0569 2.0747 2.2999 2.3429 5.6518 5.6767 5.7362 5.7421 5.9186 5.9355 6.0181 6.0478 6.0775 6.0896 6.2089 6.2207 6.9143 6.9333 7.0273 7.0290 7.1710 7.1771 7.1938 7.1963 7.3358 7.3368 7.5129 7.5334 7.6519 7.6544 8.0284 8.0300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3121-0.0000 ( 28015 PWs) bands (ev): -23.2775 -23.2775 -23.2772 -23.2772 -23.2770 -23.2770 -23.2768 -23.2768 -11.9072 -11.9069 -11.8466 -11.8464 -11.7803 -11.7800 -11.7314 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5.9945 6.2785 6.2832 6.9944 6.9982 7.1975 7.2232 7.5701 7.5828 7.6645 7.6815 7.7890 7.8033 8.0032 8.0249 8.0918 8.1008 8.2439 8.2472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3121 0.2255 ( 28047 PWs) bands (ev): -23.2774 -23.2774 -23.2773 -23.2773 -23.2770 -23.2770 -23.2769 -23.2769 -11.8820 -11.8818 -11.8326 -11.8324 -11.8085 -11.8081 -11.7643 -11.7639 -11.4638 -11.4637 -11.4533 -11.4532 -11.4374 -11.4370 -11.4246 -11.4241 -11.3767 -11.3762 -11.3567 -11.3563 -11.3414 -11.3410 -11.3267 -11.3263 -7.9746 -7.9739 -7.9708 -7.9699 -7.9657 -7.9652 -7.9634 -7.9631 -7.1147 -7.1135 -7.1079 -7.1063 -7.1036 -7.1020 -7.1004 -7.0993 -7.0980 -7.0947 -7.0927 -7.0895 -7.0880 -7.0871 -7.0843 -7.0830 -5.0332 -5.0323 -4.8192 -4.8181 -4.7949 -4.7927 -4.5826 -4.5806 -1.2534 -1.2499 -1.1990 -1.1885 -1.1038 -1.0481 -1.0079 -0.9981 -0.9279 -0.8937 -0.7931 -0.7615 -0.6305 -0.5501 -0.4334 -0.4161 -0.2946 -0.2703 -0.2336 -0.1913 -0.1366 -0.0980 -0.0562 -0.0202 0.1752 0.1959 0.2625 0.2948 0.3834 0.4082 0.4326 0.4921 0.5194 0.5239 0.5705 0.6070 0.6170 0.6612 0.7141 0.7330 0.7810 0.8054 0.8325 0.8601 0.8816 0.9036 0.9159 0.9372 0.9927 1.0152 1.0377 1.0688 1.0894 1.1226 1.1337 1.1510 1.1663 1.2075 1.2125 1.2467 1.2704 1.2961 1.3194 1.3317 1.6788 1.7294 1.9106 1.9467 2.0070 2.0612 2.2757 2.2991 5.3279 5.3298 5.4819 5.4842 5.9114 5.9156 5.9566 6.0049 6.0625 6.0986 6.2197 6.2400 7.0039 7.0115 7.0963 7.1328 7.2578 7.2810 7.3008 7.3086 7.7126 7.7224 7.7606 7.7837 7.8593 7.8787 8.2526 8.2598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333 0.3121 0.0000 ( 28015 PWs) bands (ev): -23.2775 -23.2775 -23.2772 -23.2772 -23.2770 -23.2770 -23.2768 -23.2768 -11.9072 -11.9069 -11.8466 -11.8464 -11.7803 -11.7800 -11.7314 -11.7310 -11.4738 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6.9944 6.9982 7.1975 7.2232 7.5701 7.5828 7.6645 7.6815 7.7890 7.8033 8.0032 8.0249 8.0918 8.1008 8.2439 8.2471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333 0.3121-0.2255 ( 28047 PWs) bands (ev): -23.2774 -23.2774 -23.2773 -23.2773 -23.2770 -23.2770 -23.2769 -23.2769 -11.8820 -11.8818 -11.8326 -11.8324 -11.8085 -11.8081 -11.7643 -11.7639 -11.4638 -11.4637 -11.4533 -11.4532 -11.4374 -11.4370 -11.4246 -11.4241 -11.3767 -11.3762 -11.3567 -11.3563 -11.3414 -11.3410 -11.3267 -11.3263 -7.9746 -7.9739 -7.9708 -7.9699 -7.9657 -7.9652 -7.9634 -7.9631 -7.1147 -7.1135 -7.1079 -7.1063 -7.1036 -7.1020 -7.1004 -7.0993 -7.0980 -7.0947 -7.0927 -7.0895 -7.0880 -7.0871 -7.0843 -7.0830 -5.0332 -5.0323 -4.8192 -4.8181 -4.7949 -4.7927 -4.5826 -4.5806 -1.2534 -1.2499 -1.1990 -1.1885 -1.1038 -1.0481 -1.0079 -0.9981 -0.9279 -0.8937 -0.7931 -0.7615 -0.6305 -0.5501 -0.4334 -0.4161 -0.2946 -0.2703 -0.2336 -0.1913 -0.1366 -0.0980 -0.0562 -0.0202 0.1752 0.1959 0.2625 0.2948 0.3834 0.4082 0.4326 0.4921 0.5194 0.5239 0.5705 0.6070 0.6170 0.6612 0.7141 0.7330 0.7810 0.8054 0.8325 0.8601 0.8816 0.9036 0.9159 0.9372 0.9927 1.0152 1.0377 1.0688 1.0894 1.1226 1.1337 1.1510 1.1664 1.2075 1.2125 1.2467 1.2704 1.2961 1.3194 1.3317 1.6788 1.7294 1.9106 1.9467 2.0070 2.0612 2.2757 2.2991 5.3279 5.3298 5.4819 5.4842 5.9114 5.9156 5.9567 6.0049 6.0625 6.0986 6.2197 6.2400 7.0039 7.0115 7.0963 7.1328 7.2578 7.2810 7.3008 7.3086 7.7126 7.7224 7.7606 7.7837 7.8593 7.8787 8.2527 8.2598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.3380 ev ! total energy = -643.43850715 Ry Harris-Foulkes estimate = -643.43850714 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -98.68269846 Ry hartree contribution = 97.70735584 Ry xc contribution = -208.04193552 Ry ewald contribution = -434.42122900 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbGeBr3.save init_run : 10.25s CPU 6.38s WALL ( 1 calls) electrons : 223.38s CPU 162.04s WALL ( 1 calls) Called by init_run: wfcinit : 8.32s CPU 5.23s WALL ( 1 calls) potinit : 0.50s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 174.80s CPU 136.53s WALL ( 10 calls) sum_band : 44.28s CPU 23.02s WALL ( 10 calls) v_of_rho : 0.34s CPU 0.18s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.31s CPU 0.16s WALL ( 10 calls) newd : 3.63s CPU 2.15s WALL ( 10 calls) mix_rho : 0.30s CPU 0.16s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.29s WALL ( 210 calls) cegterg : 169.03s CPU 133.51s WALL ( 100 calls) Called by sum_band: sum_band:bec : 2.39s CPU 1.21s WALL ( 100 calls) addusdens : 1.85s CPU 1.21s WALL ( 10 calls) Called by *egterg: h_psi : 126.23s CPU 89.08s WALL ( 431 calls) s_psi : 5.82s CPU 5.77s WALL ( 431 calls) g_psi : 0.12s CPU 0.13s WALL ( 321 calls) cdiaghg : 26.26s CPU 26.31s WALL ( 411 calls) cegterg:over : 6.36s CPU 6.28s WALL ( 321 calls) cegterg:upda : 4.33s CPU 4.33s WALL ( 321 calls) cegterg:last : 1.90s CPU 1.91s WALL ( 100 calls) cdiaghg:chol : 0.95s CPU 0.99s WALL ( 411 calls) cdiaghg:inve : 0.74s CPU 0.76s WALL ( 411 calls) cdiaghg:para : 1.76s CPU 1.76s WALL ( 822 calls) Called by h_psi: h_psi:vloc : 113.08s CPU 77.07s WALL ( 431 calls) h_psi:vnl : 12.64s CPU 11.64s WALL ( 431 calls) add_vuspsi : 5.61s CPU 5.33s WALL ( 431 calls) General routines calbec : 12.87s CPU 9.27s WALL ( 531 calls) fft : 1.05s CPU 0.55s WALL ( 304 calls) ffts : 0.24s CPU 0.13s WALL ( 80 calls) fftw : 140.39s CPU 90.16s WALL ( 206136 calls) interpolate : 0.50s CPU 0.26s WALL ( 80 calls) Parallel routines fft_scatter : 93.78s CPU 65.32s WALL ( 206520 calls) PWSCF : 4m 5.19s CPU 3m 2.89s WALL This run was terminated on: 21:49:34 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=