Program PWSCF v.5.4.0 starts on 28Mar2017 at 18:51:22 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 32 19 5 2902 1277 185 Max 33 20 6 2919 1295 198 Sum 2347 1369 379 209575 92609 13655 bravais-lattice index = 14 lattice parameter (alat) = 10.2555 a.u. unit-cell volume = 2126.7904 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.255543 celldm(2)= 1.000000 celldm(3)= 2.276764 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.276764 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.439220 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for 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 O 6.00 15.99940 O( 1.00) Pb 14.00 207.20000 Pb( 1.00) I 7.00 126.90450 I( 1.00) Rb 9.00 85.46780 Rb( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] 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 0.1464066), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1464066), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1464066), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1464066), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1464066), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1464066), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1464066), wk = 0.0800000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 209575 G-vectors FFT dimensions: ( 60, 60, 135) Smooth grid: 92609 G-vectors FFT dimensions: ( 45, 45, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 346, 158) NL pseudopotentials 0.98 Mb ( 173, 372) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2915) G-vector shells 0.01 Mb ( 1305) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.34 Mb ( 346, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.79 Mb ( 372, 2, 158) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 131.95207, renormalised to 132.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 20.1 secs total energy = -837.20032730 Ry Harris-Foulkes estimate = -842.88989563 Ry estimated scf accuracy < 7.33705032 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-03, avg # of iterations = 4.2 total cpu time spent up to now is 33.4 secs total energy = -838.91218028 Ry Harris-Foulkes estimate = -845.13245389 Ry estimated scf accuracy < 14.12247983 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-03, avg # of iterations = 4.2 total cpu time spent up to now is 43.9 secs total energy = -841.20737259 Ry Harris-Foulkes estimate = -841.30561171 Ry estimated scf accuracy < 0.23063377 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 5.8 total cpu time spent up to now is 61.5 secs total energy = -841.51894944 Ry Harris-Foulkes estimate = -841.53579465 Ry estimated scf accuracy < 0.04382671 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 2.0 total cpu time spent up to now is 69.8 secs total energy = -841.51792384 Ry Harris-Foulkes estimate = -841.52440579 Ry estimated scf accuracy < 0.01376973 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 6.1 total cpu time spent up to now is 85.0 secs total energy = -841.51672080 Ry Harris-Foulkes estimate = -841.53137525 Ry estimated scf accuracy < 0.06876629 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 7.5 total cpu time spent up to now is 97.2 secs total energy = -841.52344370 Ry Harris-Foulkes estimate = -841.52359723 Ry estimated scf accuracy < 0.00030818 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-07, avg # of iterations = 4.1 total cpu time spent up to now is 112.5 secs total energy = -841.52396320 Ry Harris-Foulkes estimate = -841.52401130 Ry estimated scf accuracy < 0.00024407 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 120.3 secs total energy = -841.52397452 Ry Harris-Foulkes estimate = -841.52397835 Ry estimated scf accuracy < 0.00001850 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 3.2 total cpu time spent up to now is 131.8 secs total energy = -841.52398213 Ry Harris-Foulkes estimate = -841.52398328 Ry estimated scf accuracy < 0.00000640 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-09, avg # of iterations = 1.0 total cpu time spent up to now is 139.6 secs total energy = -841.52398213 Ry Harris-Foulkes estimate = -841.52398243 Ry estimated scf accuracy < 0.00000121 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-10, avg # of iterations = 3.0 total cpu time spent up to now is 149.9 secs total energy = -841.52398237 Ry Harris-Foulkes estimate = -841.52398239 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-11, avg # of iterations = 3.2 total cpu time spent up to now is 160.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11607 PWs) bands (ev): -19.6487 -19.6487 -19.6474 -19.6474 -16.5011 -16.5011 -16.4968 -16.4968 -15.9219 -15.9219 -15.9217 -15.9217 -15.8867 -15.8867 -15.8864 -15.8864 -14.0734 -14.0734 -14.0722 -14.0722 -13.8205 -13.8205 -13.8195 -13.8195 -13.3303 -13.3303 -13.3262 -13.3262 -11.6646 -11.6646 -11.6635 -11.6635 -11.3426 -11.3426 -11.3398 -11.3398 -10.0949 -10.0949 -10.0945 -10.0945 -9.0764 -9.0764 -9.0748 -9.0748 -8.2474 -8.2474 -8.2394 -8.2394 -8.2348 -8.2348 -8.2245 -8.2245 -4.3920 -4.3920 -4.3473 -4.3473 -3.5702 -3.5702 -3.5236 -3.5236 -3.4832 -3.4832 -3.4786 -3.4786 -2.2940 -2.2940 -2.2818 -2.2818 -1.6812 -1.6812 -1.4521 -1.4521 -1.3467 -1.3467 -1.3328 -1.3328 -0.9572 -0.9572 -0.9408 -0.9408 0.0106 0.0106 0.0639 0.0639 0.3649 0.3649 0.4245 0.4245 2.4939 2.4939 2.5955 2.5955 2.6016 2.6016 2.6207 2.6207 2.6294 2.6294 2.6467 2.6467 2.7504 2.7504 2.8078 2.8078 2.8133 2.8133 2.8631 2.8631 2.9606 2.9606 2.9766 2.9766 3.0920 3.0920 3.2291 3.2291 3.4606 3.4606 3.4669 3.4669 3.4857 3.4857 3.5013 3.5013 4.1800 4.1800 4.3094 4.3094 4.9489 4.9489 4.9645 4.9645 4.9727 4.9727 5.0028 5.0028 7.5364 7.5364 7.6068 7.6068 8.8913 8.8913 8.9057 8.9057 9.3468 9.3468 9.3473 9.3473 10.1845 10.1845 11.3650 11.3650 11.6259 11.6259 12.0622 12.0622 13.0913 13.0913 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 0.8343 0.8343 0.6148 0.6148 0.4661 0.4661 0.0875 0.0875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1464 ( 11595 PWs) bands (ev): -19.6484 -19.6484 -19.6478 -19.6478 -16.5000 -16.5000 -16.4978 -16.4978 -15.9223 -15.9222 -15.9213 -15.9212 -15.8872 -15.8871 -15.8861 -15.8860 -14.0742 -14.0735 -14.0720 -14.0714 -13.8215 -13.8210 -13.8190 -13.8185 -13.3293 -13.3293 -13.3272 -13.3272 -11.6647 -11.6641 -11.6640 -11.6634 -11.3421 -11.3417 -11.3407 -11.3403 -10.0956 -10.0954 -10.0939 -10.0937 -9.0762 -9.0758 -9.0754 -9.0750 -8.2490 -8.2451 -8.2418 -8.2378 -8.2346 -8.2299 -8.2295 -8.2247 -4.3830 -4.3789 -4.3607 -4.3565 -3.5501 -3.5474 -3.5142 -3.5129 -3.5045 -3.5016 -3.4941 -3.4927 -2.2914 -2.2911 -2.2852 -2.2850 -1.6244 -1.6210 -1.5104 -1.5053 -1.3575 -1.3517 -1.3304 -1.3233 -0.9711 -0.9627 -0.9347 -0.9268 0.0031 0.0298 0.0452 0.0718 0.3511 0.3809 0.4090 0.4387 2.5335 2.5337 2.5719 2.5775 2.5961 2.6017 2.6039 2.6079 2.6218 2.6269 2.6473 2.6516 2.7616 2.7731 2.7902 2.8075 2.8183 2.8267 2.8432 2.8574 3.0093 3.0093 3.0133 3.0148 3.0689 3.0698 3.1509 3.1516 3.4353 3.4389 3.4617 3.4696 3.4880 3.4908 3.5153 3.5223 4.2200 4.2209 4.2833 4.2841 4.9329 4.9455 4.9529 4.9727 4.9776 4.9889 4.9961 5.0146 7.5505 7.5542 7.5854 7.5894 8.8761 8.8836 8.9119 8.9184 9.3249 9.3254 9.3690 9.3691 10.3697 10.3713 10.8537 10.8552 11.9884 11.9887 12.0744 12.0747 13.1022 13.1030 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 0.9420 0.8662 0.7891 0.4674 0.3793 0.2104 0.1355 0.0387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 11565 PWs) bands (ev): -19.6478 -19.6478 -19.6470 -19.6469 -16.4227 -16.4211 -16.4094 -16.4076 -15.9089 -15.9082 -15.9046 -15.9037 -15.8736 -15.8725 -15.8571 -15.8558 -14.2516 -14.2502 -14.2406 -14.2389 -13.9466 -13.9448 -13.9274 -13.9262 -13.2612 -13.2595 -13.2304 -13.2281 -11.6893 -11.6884 -11.6463 -11.6457 -11.4279 -11.4259 -11.4192 -11.4180 -10.1497 -10.1490 -10.0380 -10.0369 -9.1681 -9.1673 -8.9390 -8.9376 -8.3405 -8.3304 -8.3147 -8.3053 -7.9443 -7.9379 -7.7697 -7.7631 -4.3866 -4.3792 -4.3645 -4.3577 -3.5629 -3.5554 -3.5181 -3.5161 -3.5129 -3.5088 -3.4981 -3.4831 -2.3189 -2.2779 -2.2676 -2.1826 -2.1321 -2.1268 -2.1227 -2.0697 -1.1549 -1.1296 -0.9196 -0.8928 -0.7181 -0.7173 -0.6676 -0.6636 -0.0441 -0.0307 0.1648 0.1945 0.4256 0.4360 0.4497 0.4544 1.9802 1.9982 2.0061 2.0206 2.4416 2.4537 2.5044 2.5065 2.5715 2.6069 2.6435 2.6440 2.6679 2.6700 2.7270 2.7613 2.8406 2.8790 2.9671 2.9841 3.0819 3.0867 3.1175 3.1475 3.1563 3.1771 3.1855 3.2113 3.3940 3.3998 3.4376 3.4467 3.4644 3.4685 3.5289 3.5494 4.3969 4.4209 4.4443 4.4705 4.7890 4.8001 4.8251 4.8335 5.0100 5.0586 5.0722 5.1243 7.6395 7.6616 7.9103 7.9455 8.7089 8.7186 8.9384 8.9695 9.2345 9.2721 9.2925 9.3094 10.6766 10.6785 11.6014 11.6041 11.9073 11.9146 12.2601 12.2602 12.9327 12.9421 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 0.0535 0.0016 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1464 ( 11550 PWs) bands (ev): -19.6476 -19.6476 -19.6472 -19.6472 -16.4223 -16.4215 -16.4089 -16.4081 -15.9088 -15.9084 -15.9043 -15.9039 -15.8734 -15.8728 -15.8568 -15.8561 -14.2513 -14.2506 -14.2401 -14.2393 -13.9462 -13.9453 -13.9270 -13.9264 -13.2608 -13.2599 -13.2298 -13.2287 -11.6891 -11.6886 -11.6461 -11.6458 -11.4274 -11.4264 -11.4189 -11.4183 -10.1495 -10.1492 -10.0377 -10.0372 -9.1679 -9.1675 -8.9387 -8.9380 -8.3381 -8.3330 -8.3124 -8.3077 -7.9427 -7.9395 -7.7680 -7.7647 -4.3817 -4.3738 -4.3705 -4.3628 -3.5550 -3.5464 -3.5307 -3.5222 -3.5098 -3.5069 -3.4968 -3.4882 -2.3044 -2.2788 -2.2516 -2.2035 -2.1323 -2.1280 -2.1134 -2.0854 -1.1499 -1.1373 -0.9118 -0.8985 -0.7264 -0.7020 -0.6828 -0.6586 -0.0406 -0.0339 0.1737 0.1886 0.4180 0.4287 0.4551 0.4652 1.9851 1.9940 2.0103 2.0175 2.4476 2.4619 2.4720 2.4910 2.6077 2.6360 2.6450 2.6517 2.6572 2.6753 2.7029 2.7356 2.8730 2.9085 2.9354 2.9614 3.0925 3.1083 3.1143 3.1404 3.1484 3.1700 3.1831 3.2011 3.4035 3.4140 3.4249 3.4375 3.4823 3.4900 3.5136 3.5297 4.4034 4.4153 4.4513 4.4644 4.7946 4.8044 4.8128 4.8215 5.0259 5.0499 5.0895 5.1151 7.6446 7.6556 7.9184 7.9359 8.7111 8.7159 8.9492 8.9646 9.2366 9.2530 9.3074 9.3161 10.8113 10.8179 11.1905 11.1990 12.2335 12.2380 12.2914 12.2939 12.8919 12.9018 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 0.0173 0.0030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 11596 PWs) bands (ev): -19.6464 -19.6464 -19.6462 -19.6462 -16.2882 -16.2869 -16.2780 -16.2768 -15.8991 -15.8974 -15.8973 -15.8956 -15.7419 -15.7408 -15.7316 -15.7302 -14.6606 -14.6591 -14.6496 -14.6478 -14.0503 -14.0476 -14.0352 -14.0327 -13.1349 -13.1292 -13.1182 -13.1128 -11.6811 -11.6809 -11.6547 -11.6539 -11.5331 -11.5313 -11.5214 -11.5198 -10.1287 -10.1277 -10.0770 -10.0757 -9.0868 -9.0847 -8.9958 -8.9934 -8.4596 -8.4512 -8.4397 -8.4323 -7.2307 -7.2190 -7.1487 -7.1365 -4.3844 -4.3807 -4.3678 -4.3596 -3.5738 -3.5706 -3.5245 -3.5216 -3.5108 -3.5107 -3.4980 -3.4945 -3.0046 -2.9751 -2.9682 -2.9560 -1.7840 -1.7544 -1.7030 -1.6785 -1.1745 -1.1429 -0.9507 -0.9224 -0.4880 -0.4828 -0.4456 -0.4346 0.0774 0.1063 0.2672 0.2953 0.5128 0.5190 0.5348 0.5559 1.7039 1.7239 1.7300 1.7501 2.0886 2.0900 2.2342 2.2352 2.4596 2.5001 2.5413 2.5959 2.6231 2.6242 2.6392 2.6397 2.9348 2.9476 2.9745 2.9927 3.0095 3.0318 3.0801 3.0939 3.1638 3.1659 3.1740 3.1832 3.4225 3.4264 3.4565 3.4591 3.4752 3.4765 3.5350 3.5357 4.5235 4.5385 4.5416 4.5525 4.5579 4.5826 4.6137 4.6147 5.2296 5.2696 5.2743 5.3154 8.0094 8.0140 8.2357 8.2497 8.7407 8.7534 8.8983 8.9302 9.0886 9.1211 9.1727 9.1971 11.6311 11.6330 12.1441 12.1523 12.2413 12.2438 12.6100 12.6102 12.9305 12.9510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1464 ( 11580 PWs) bands (ev): -19.6463 -19.6463 -19.6462 -19.6462 -16.2879 -16.2872 -16.2777 -16.2771 -15.8986 -15.8977 -15.8969 -15.8960 -15.7416 -15.7411 -15.7312 -15.7305 -14.6602 -14.6595 -14.6491 -14.6482 -14.0496 -14.0483 -14.0345 -14.0333 -13.1334 -13.1306 -13.1169 -13.1142 -11.6811 -11.6810 -11.6545 -11.6541 -11.5326 -11.5317 -11.5210 -11.5202 -10.1284 -10.1279 -10.0767 -10.0760 -9.0863 -9.0852 -8.9952 -8.9940 -8.4575 -8.4533 -8.4378 -8.4341 -7.2278 -7.2219 -7.1457 -7.1395 -4.3830 -4.3746 -4.3726 -4.3630 -3.5749 -3.5555 -3.5489 -3.5281 -3.5059 -3.5001 -3.4957 -3.4938 -2.9962 -2.9790 -2.9695 -2.9610 -1.7765 -1.7618 -1.6964 -1.6842 -1.1668 -1.1510 -0.9437 -0.9295 -0.4786 -0.4729 -0.4543 -0.4457 0.0837 0.0981 0.2752 0.2892 0.5127 0.5253 0.5335 0.5501 1.7086 1.7185 1.7354 1.7454 2.1113 2.1288 2.1793 2.2027 2.4855 2.5236 2.5339 2.5771 2.6231 2.6275 2.6329 2.6384 2.9534 2.9646 2.9805 2.9840 3.0267 3.0325 3.0603 3.0716 3.1666 3.1719 3.1724 3.1803 3.4294 3.4335 3.4464 3.4503 3.4886 3.4926 3.5183 3.5225 4.5238 4.5294 4.5451 4.5499 4.5769 4.5910 4.6026 4.6075 5.2403 5.2626 5.2807 5.3036 8.0107 8.0131 8.2396 8.2466 8.7442 8.7505 8.9076 8.9235 9.0961 9.1118 9.1809 9.1928 11.6927 11.7069 11.8922 11.9058 12.4836 12.4958 12.6716 12.6767 12.8049 12.8186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 11551 PWs) bands (ev): -19.6467 -19.6467 -19.6463 -19.6463 -16.3287 -16.3282 -16.2850 -16.2847 -15.8967 -15.8962 -15.8629 -15.8628 -15.8062 -15.8048 -15.7852 -15.7837 -14.6368 -14.6367 -14.4649 -14.4648 -14.0958 -14.0951 -13.9731 -13.9730 -13.1583 -13.1565 -13.1313 -13.1303 -11.7028 -11.7028 -11.6380 -11.6374 -11.5805 -11.5797 -11.4317 -11.4309 -10.1542 -10.1535 -10.0551 -10.0544 -9.2234 -9.2215 -9.0175 -9.0148 -8.2943 -8.2911 -8.2327 -8.2288 -7.4725 -7.4715 -7.3456 -7.3435 -4.3845 -4.3748 -4.3703 -4.3630 -3.5620 -3.5542 -3.5460 -3.5298 -3.5080 -3.5079 -3.5040 -3.4935 -2.9125 -2.8914 -2.7978 -2.7821 -1.8774 -1.8742 -1.7996 -1.7968 -1.0548 -1.0386 -0.7191 -0.7117 -0.6067 -0.5798 -0.5251 -0.5051 -0.0424 -0.0275 0.3360 0.3579 0.4841 0.4948 0.5349 0.5536 1.5740 1.5864 1.6516 1.6572 2.1089 2.1465 2.2641 2.2999 2.5306 2.5646 2.6031 2.6148 2.6263 2.6429 2.6995 2.7164 2.9299 2.9315 3.0020 3.0069 3.0455 3.0519 3.0816 3.0894 3.2233 3.2270 3.2847 3.2855 3.3736 3.3847 3.4046 3.4153 3.5019 3.5029 3.5239 3.5324 4.4417 4.4511 4.4696 4.4773 4.7546 4.7884 4.8063 4.8310 5.0877 5.1452 5.1656 5.2145 7.8224 7.8251 8.2359 8.2394 8.5861 8.5950 8.9074 8.9118 9.1302 9.1549 9.3785 9.3888 11.3890 11.3922 12.0415 12.0497 12.2076 12.2164 12.5614 12.5645 12.8960 12.9143 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 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 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 0.3464 0.1464 ( 11563 PWs) bands (ev): -19.6466 -19.6466 -19.6464 -19.6464 -16.3286 -16.3283 -16.2849 -16.2848 -15.8966 -15.8963 -15.8629 -15.8628 -15.8059 -15.8051 -15.7848 -15.7841 -14.6368 -14.6367 -14.4649 -14.4648 -14.0956 -14.0953 -13.9731 -13.9730 -13.1579 -13.1569 -13.1311 -13.1306 -11.7028 -11.7028 -11.6379 -11.6376 -11.5803 -11.5799 -11.4315 -11.4311 -10.1540 -10.1537 -10.0549 -10.0546 -9.2229 -9.2219 -9.0168 -9.0155 -8.2934 -8.2917 -8.2319 -8.2300 -7.4723 -7.4717 -7.3451 -7.3441 -4.3821 -4.3761 -4.3700 -4.3652 -3.5681 -3.5592 -3.5427 -3.5320 -3.5079 -3.5013 -3.4982 -3.4918 -2.9080 -2.8974 -2.7951 -2.7871 -1.8768 -1.8752 -1.7990 -1.7976 -1.0503 -1.0421 -0.7190 -0.7152 -0.5992 -0.5858 -0.5198 -0.5097 -0.0380 -0.0305 0.3425 0.3535 0.4869 0.4923 0.5379 0.5474 1.5775 1.5837 1.6535 1.6563 2.1346 2.1644 2.2290 2.2582 2.5555 2.5767 2.6022 2.6186 2.6441 2.6551 2.6828 2.6940 2.9401 2.9456 3.0005 3.0179 3.0244 3.0454 3.0761 3.0788 3.2416 3.2446 3.2734 3.2742 3.3785 3.3862 3.4014 3.4093 3.5074 3.5110 3.5186 3.5254 4.4438 4.4486 4.4708 4.4747 4.7658 4.7867 4.8053 4.8217 5.1022 5.1311 5.1776 5.2022 7.8233 7.8247 8.2370 8.2387 8.5887 8.5932 8.9104 8.9129 9.1366 9.1490 9.3812 9.3866 11.4736 11.4864 11.7313 11.7467 12.4966 12.5059 12.6322 12.6399 12.8018 12.8219 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 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 0.0000 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 0.5774-0.0000 ( 11599 PWs) bands (ev): -19.6460 -19.6460 -19.6459 -19.6459 -16.2829 -16.2829 -16.2146 -16.2146 -15.8784 -15.8780 -15.8467 -15.8464 -15.6900 -15.6898 -15.6796 -15.6794 -14.9346 -14.9345 -14.6813 -14.6813 -14.1535 -14.1530 -13.9986 -13.9982 -13.0902 -13.0881 -13.0786 -13.0763 -11.7135 -11.7129 -11.6587 -11.6581 -11.6267 -11.6265 -11.4444 -11.4431 -10.1523 -10.1515 -10.0784 -10.0782 -9.2855 -9.2851 -9.1040 -9.1031 -8.2192 -8.2135 -8.1472 -8.1409 -7.1405 -7.1401 -7.0871 -7.0857 -4.3900 -4.3837 -4.3594 -4.3556 -3.6184 -3.6012 -3.5332 -3.5289 -3.5088 -3.5067 -3.4890 -3.4863 -3.2885 -3.2853 -3.1820 -3.1646 -1.4955 -1.4854 -1.2915 -1.2869 -1.1310 -1.1156 -0.9873 -0.9856 -0.6759 -0.6431 -0.4960 -0.4786 0.1168 0.1183 0.3555 0.3822 0.5101 0.5121 0.6346 0.6647 1.4259 1.4294 1.5110 1.5125 1.9332 1.9350 2.1243 2.1320 2.5247 2.5282 2.5822 2.5862 2.6620 2.6664 2.7386 2.7473 2.9737 2.9818 2.9969 2.9995 3.0086 3.0221 3.1000 3.1002 3.2215 3.2341 3.2427 3.2572 3.3691 3.3712 3.3879 3.3974 3.4588 3.4601 3.4986 3.4990 4.3576 4.3619 4.3944 4.3971 4.8339 4.8386 4.9077 4.9144 5.1887 5.2050 5.2394 5.2522 7.8986 7.9024 8.3614 8.3619 8.5843 8.5887 8.8129 8.8415 9.1480 9.1526 9.4233 9.4235 12.1142 12.1414 12.3598 12.3911 12.4577 12.4737 12.6992 12.7157 12.8705 12.8721 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 0.9999 0.9905 0.9845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.1464 ( 11572 PWs) bands (ev): -19.6460 -19.6459 -19.6459 -19.6459 -16.2829 -16.2829 -16.2146 -16.2146 -15.8783 -15.8781 -15.8466 -15.8465 -15.6900 -15.6899 -15.6795 -15.6794 -14.9345 -14.9345 -14.6813 -14.6813 -14.1534 -14.1531 -13.9985 -13.9983 -13.0895 -13.0885 -13.0782 -13.0770 -11.7133 -11.7131 -11.6586 -11.6583 -11.6266 -11.6265 -11.4441 -11.4434 -10.1521 -10.1517 -10.0784 -10.0783 -9.2854 -9.2852 -9.1038 -9.1034 -8.2177 -8.2148 -8.1458 -8.1426 -7.1402 -7.1400 -7.0869 -7.0862 -4.3866 -4.3770 -4.3671 -4.3582 -3.6137 -3.5949 -3.5416 -3.5272 -3.5105 -3.5016 -3.4951 -3.4921 -3.2868 -3.2798 -3.1795 -3.1703 -1.4920 -1.4869 -1.2905 -1.2881 -1.1276 -1.1199 -0.9871 -0.9863 -0.6677 -0.6513 -0.4918 -0.4831 0.1171 0.1178 0.3628 0.3764 0.5118 0.5127 0.6393 0.6546 1.4269 1.4286 1.5111 1.5119 1.9605 1.9703 2.0765 2.0885 2.5464 2.5520 2.5808 2.5856 2.6793 2.6823 2.7190 2.7257 2.9721 2.9823 2.9968 3.0003 3.0101 3.0209 3.0953 3.0961 3.2275 3.2361 3.2439 3.2534 3.3743 3.3766 3.3850 3.3917 3.4676 3.4686 3.4877 3.4883 4.3618 4.3642 4.3918 4.3935 4.8550 4.8586 4.8919 4.8965 5.1992 5.2147 5.2246 5.2383 7.9004 7.9023 8.3618 8.3622 8.5863 8.5885 8.8204 8.8348 9.1495 9.1519 9.4230 9.4233 12.1457 12.1639 12.2543 12.2744 12.5792 12.6035 12.7652 12.7748 12.8142 12.8262 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 0.9998 0.9997 0.9970 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.1464 ( 11550 PWs) bands (ev): -19.6476 -19.6476 -19.6472 -19.6472 -16.4223 -16.4215 -16.4089 -16.4081 -15.9088 -15.9084 -15.9043 -15.9039 -15.8734 -15.8728 -15.8568 -15.8561 -14.2513 -14.2506 -14.2401 -14.2393 -13.9462 -13.9453 -13.9270 -13.9264 -13.2608 -13.2599 -13.2298 -13.2287 -11.6891 -11.6886 -11.6461 -11.6458 -11.4274 -11.4264 -11.4189 -11.4183 -10.1495 -10.1492 -10.0377 -10.0372 -9.1679 -9.1675 -8.9387 -8.9380 -8.3381 -8.3330 -8.3124 -8.3077 -7.9427 -7.9395 -7.7680 -7.7647 -4.3817 -4.3738 -4.3705 -4.3628 -3.5550 -3.5464 -3.5307 -3.5222 -3.5098 -3.5069 -3.4968 -3.4882 -2.3044 -2.2788 -2.2516 -2.2035 -2.1323 -2.1280 -2.1134 -2.0854 -1.1499 -1.1373 -0.9118 -0.8985 -0.7264 -0.7020 -0.6828 -0.6586 -0.0406 -0.0339 0.1737 0.1886 0.4180 0.4287 0.4551 0.4652 1.9851 1.9940 2.0103 2.0175 2.4476 2.4619 2.4720 2.4910 2.6078 2.6360 2.6450 2.6517 2.6572 2.6753 2.7029 2.7356 2.8730 2.9085 2.9354 2.9614 3.0925 3.1083 3.1143 3.1404 3.1484 3.1700 3.1830 3.2012 3.4035 3.4140 3.4249 3.4375 3.4823 3.4900 3.5136 3.5297 4.4034 4.4153 4.4513 4.4644 4.7946 4.8044 4.8128 4.8215 5.0259 5.0499 5.0894 5.1151 7.6446 7.6556 7.9184 7.9359 8.7111 8.7159 8.9492 8.9646 9.2366 9.2530 9.3074 9.3161 10.8113 10.8179 11.1905 11.1990 12.2335 12.2379 12.2914 12.2939 12.8919 12.9018 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 0.0173 0.0030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1464 ( 11580 PWs) bands (ev): -19.6463 -19.6463 -19.6462 -19.6462 -16.2879 -16.2872 -16.2777 -16.2771 -15.8986 -15.8977 -15.8969 -15.8960 -15.7416 -15.7411 -15.7312 -15.7305 -14.6602 -14.6595 -14.6491 -14.6482 -14.0496 -14.0483 -14.0345 -14.0333 -13.1334 -13.1306 -13.1169 -13.1142 -11.6811 -11.6810 -11.6545 -11.6541 -11.5326 -11.5317 -11.5210 -11.5202 -10.1284 -10.1279 -10.0767 -10.0760 -9.0863 -9.0852 -8.9952 -8.9940 -8.4575 -8.4533 -8.4378 -8.4341 -7.2278 -7.2219 -7.1457 -7.1395 -4.3830 -4.3746 -4.3726 -4.3630 -3.5749 -3.5555 -3.5489 -3.5281 -3.5059 -3.5001 -3.4957 -3.4938 -2.9962 -2.9790 -2.9695 -2.9610 -1.7765 -1.7618 -1.6964 -1.6842 -1.1668 -1.1510 -0.9437 -0.9295 -0.4786 -0.4729 -0.4543 -0.4457 0.0837 0.0981 0.2752 0.2892 0.5127 0.5253 0.5335 0.5501 1.7086 1.7185 1.7354 1.7454 2.1113 2.1287 2.1793 2.2027 2.4855 2.5236 2.5339 2.5771 2.6231 2.6275 2.6329 2.6384 2.9534 2.9646 2.9805 2.9840 3.0267 3.0325 3.0603 3.0716 3.1666 3.1719 3.1724 3.1803 3.4294 3.4335 3.4464 3.4503 3.4886 3.4926 3.5183 3.5225 4.5238 4.5294 4.5451 4.5499 4.5769 4.5910 4.6026 4.6075 5.2403 5.2626 5.2807 5.3036 8.0107 8.0131 8.2396 8.2466 8.7442 8.7505 8.9076 8.9235 9.0961 9.1118 9.1809 9.1928 11.6927 11.7069 11.8922 11.9058 12.4836 12.4957 12.6716 12.6767 12.8050 12.8187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.9709 ev ! total energy = -841.52398238 Ry Harris-Foulkes estimate = -841.52398238 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -548.67574506 Ry hartree contribution = 349.04868308 Ry xc contribution = -226.31096600 Ry ewald contribution = -415.58574819 Ry smearing contrib. (-TS) = -0.00020620 Ry convergence has been achieved in 13 iterations Writing output data file RbPbIO6.save init_run : 8.53s CPU 4.73s WALL ( 1 calls) electrons : 221.06s CPU 151.48s WALL ( 1 calls) Called by init_run: wfcinit : 6.60s CPU 3.60s WALL ( 1 calls) potinit : 0.27s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 176.42s CPU 127.58s WALL ( 13 calls) sum_band : 36.54s CPU 19.34s WALL ( 13 calls) v_of_rho : 0.49s CPU 0.26s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.48s CPU 0.25s WALL ( 14 calls) newd : 7.30s CPU 4.14s WALL ( 14 calls) mix_rho : 0.35s CPU 0.18s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.21s WALL ( 324 calls) cegterg : 171.38s CPU 124.90s WALL ( 156 calls) Called by sum_band: sum_band:bec : 4.66s CPU 2.37s WALL ( 156 calls) addusdens : 3.07s CPU 1.89s WALL ( 13 calls) Called by *egterg: h_psi : 110.86s CPU 70.55s WALL ( 777 calls) s_psi : 10.38s CPU 7.35s WALL ( 777 calls) g_psi : 0.10s CPU 0.09s WALL ( 609 calls) cdiaghg : 37.85s CPU 35.60s WALL ( 765 calls) cegterg:over : 5.68s CPU 5.56s WALL ( 609 calls) cegterg:upda : 5.31s CPU 4.14s WALL ( 609 calls) cegterg:last : 1.32s CPU 1.31s WALL ( 156 calls) cdiaghg:chol : 1.70s CPU 1.80s WALL ( 765 calls) cdiaghg:inve : 1.44s CPU 1.33s WALL ( 765 calls) cdiaghg:para : 2.89s CPU 2.80s WALL ( 1530 calls) Called by h_psi: h_psi:vloc : 90.34s CPU 56.48s WALL ( 777 calls) h_psi:vnl : 20.32s CPU 13.95s WALL ( 777 calls) add_vuspsi : 11.10s CPU 7.45s WALL ( 777 calls) General routines calbec : 14.52s CPU 9.19s WALL ( 933 calls) fft : 1.10s CPU 0.57s WALL ( 418 calls) ffts : 0.11s CPU 0.07s WALL ( 108 calls) fftw : 107.94s CPU 65.31s WALL ( 320200 calls) interpolate : 0.25s CPU 0.14s WALL ( 108 calls) Parallel routines fft_scatter : 68.43s CPU 43.79s WALL ( 320726 calls) PWSCF : 3m57.74s CPU 2m46.50s WALL This run was terminated on: 18:54: 8 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=