Program PWSCF v.5.4.0 starts on 3Aug2017 at 18: 8: 0 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Mo.rel-pbe-spn-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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 46 12 4123 1986 289 Max 76 47 13 4128 2013 295 Sum 2713 1663 463 148535 71999 10481 bravais-lattice index = 14 lattice parameter (alat) = 10.9925 a.u. unit-cell volume = 1507.4787 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 50.0000 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)= 10.992536 celldm(2)= 1.000000 celldm(3)= 1.310469 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 1.310469 ) 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 0.763085 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 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 1229 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) In 13.00 114.81800 In( 1.00) Mo 14.00 95.94000 Mo( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops., with inversion, found 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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 0.2543618), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2543618), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2543618), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2543618), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2543618), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2543618), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2543618), 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: 148535 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 71999 G-vectors FFT dimensions: ( 50, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 508, 118) NL pseudopotentials 0.96 Mb ( 254, 248) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4125) G-vector shells 0.01 Mb ( 1932) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.66 Mb ( 508, 472) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 0.89 Mb ( 248, 2, 118) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 97.97242, renormalised to 98.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 6.4 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 total cpu time spent up to now is 13.3 secs total energy = -733.61043005 Ry Harris-Foulkes estimate = -739.09814903 Ry estimated scf accuracy < 6.82562148 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-03, avg # of iterations = 3.8 total cpu time spent up to now is 22.1 secs total energy = -730.09966074 Ry Harris-Foulkes estimate = -749.04117988 Ry estimated scf accuracy < 68.10671711 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-03, avg # of iterations = 3.4 total cpu time spent up to now is 29.7 secs total energy = -737.62158299 Ry Harris-Foulkes estimate = -738.69597586 Ry estimated scf accuracy < 3.32380616 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-03, avg # of iterations = 1.6 total cpu time spent up to now is 34.9 secs total energy = -737.93947167 Ry Harris-Foulkes estimate = -738.04310443 Ry estimated scf accuracy < 0.32785293 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 3.8 total cpu time spent up to now is 42.7 secs total energy = -738.07080152 Ry Harris-Foulkes estimate = -738.08893397 Ry estimated scf accuracy < 0.07503035 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-05, avg # of iterations = 1.1 total cpu time spent up to now is 47.8 secs total energy = -738.07211893 Ry Harris-Foulkes estimate = -738.07513175 Ry estimated scf accuracy < 0.01021038 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 3.2 total cpu time spent up to now is 55.2 secs total energy = -738.07501748 Ry Harris-Foulkes estimate = -738.07577257 Ry estimated scf accuracy < 0.00192728 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 3.0 total cpu time spent up to now is 61.1 secs total energy = -738.07522964 Ry Harris-Foulkes estimate = -738.07524112 Ry estimated scf accuracy < 0.00006745 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-08, avg # of iterations = 4.1 total cpu time spent up to now is 69.5 secs total energy = -738.07530657 Ry Harris-Foulkes estimate = -738.07532386 Ry estimated scf accuracy < 0.00005648 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-08, avg # of iterations = 2.8 total cpu time spent up to now is 76.4 secs total energy = -738.07530893 Ry Harris-Foulkes estimate = -738.07531125 Ry estimated scf accuracy < 0.00000593 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-09, avg # of iterations = 4.0 total cpu time spent up to now is 84.3 secs total energy = -738.07531228 Ry Harris-Foulkes estimate = -738.07531364 Ry estimated scf accuracy < 0.00000335 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-09, avg # of iterations = 3.0 total cpu time spent up to now is 90.4 secs total energy = -738.07531267 Ry Harris-Foulkes estimate = -738.07531269 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-11, avg # of iterations = 4.0 total cpu time spent up to now is 99.6 secs total energy = -738.07531281 Ry Harris-Foulkes estimate = -738.07531286 Ry estimated scf accuracy < 0.00000012 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-11, avg # of iterations = 3.2 total cpu time spent up to now is 106.5 secs total energy = -738.07531282 Ry Harris-Foulkes estimate = -738.07531283 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 2.6 total cpu time spent up to now is 112.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9033 PWs) bands (ev): -58.1676 -58.1676 -58.1674 -58.1674 -33.9475 -33.9475 -33.9473 -33.9473 -31.4922 -31.4922 -31.4920 -31.4920 -31.4143 -31.4143 -31.4136 -31.4136 -20.1784 -20.1784 -14.0530 -14.0530 -13.6043 -13.6043 -13.5187 -13.5187 -13.4764 -13.4764 -13.0969 -13.0969 -13.0423 -13.0423 -12.1934 -12.1934 -12.0483 -12.0483 -8.9647 -8.9647 -8.9290 -8.9290 -8.2563 -8.2563 -8.0666 -8.0666 -8.0315 -8.0315 -4.9377 -4.9377 -4.0934 -4.0934 -4.0906 -4.0906 -2.6707 -2.6707 -1.2678 -1.2678 -0.4328 -0.4328 -0.3904 -0.3904 0.2906 0.2906 0.3199 0.3199 0.5374 0.5374 0.5388 0.5388 0.6274 0.6274 0.6430 0.6430 0.6566 0.6566 0.9182 0.9182 1.0885 1.0885 1.1293 1.1293 1.5389 1.5389 1.8837 1.8837 1.9330 1.9330 1.9407 1.9407 2.7562 2.7562 2.8969 2.8969 2.9104 2.9104 2.9964 2.9964 3.0185 3.0185 3.0477 3.0477 6.1049 6.1049 6.1298 6.1298 6.1326 6.1326 6.1487 6.1487 7.0788 7.0788 7.3814 7.3814 7.8092 7.8092 7.8422 7.8422 8.0541 8.0541 8.0979 8.0979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2544 ( 9044 PWs) bands (ev): -58.1677 -58.1677 -58.1674 -58.1674 -33.9475 -33.9475 -33.9473 -33.9473 -31.4922 -31.4922 -31.4921 -31.4921 -31.4142 -31.4142 -31.4138 -31.4138 -20.1782 -20.1782 -14.0695 -14.0695 -13.5868 -13.5868 -13.5200 -13.5200 -13.4777 -13.4777 -13.0952 -13.0952 -13.0406 -13.0406 -12.1916 -12.1916 -12.0488 -12.0488 -8.9653 -8.9653 -8.9304 -8.9304 -8.2572 -8.2572 -8.0690 -8.0690 -8.0330 -8.0330 -4.9343 -4.9343 -4.0908 -4.0908 -4.0855 -4.0855 -2.6553 -2.6553 -1.3150 -1.3150 -0.4395 -0.4395 -0.3987 -0.3987 0.3187 0.3187 0.3547 0.3547 0.5015 0.5015 0.5177 0.5177 0.6684 0.6684 0.6953 0.6953 0.7050 0.7050 0.8578 0.8578 0.9765 0.9765 1.0118 1.0118 1.5470 1.5470 1.9519 1.9519 2.1028 2.1028 2.1580 2.1580 2.6190 2.6190 2.6451 2.6451 2.7574 2.7574 2.9944 2.9944 3.1436 3.1436 3.1596 3.1596 6.1029 6.1029 6.1227 6.1227 6.1414 6.1414 6.1686 6.1686 6.9745 6.9745 7.5280 7.5280 7.8815 7.8815 7.9115 7.9115 8.0269 8.0269 8.0534 8.0534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9013 PWs) bands (ev): -58.1675 -58.1675 -58.1674 -58.1674 -33.9475 -33.9475 -33.9473 -33.9473 -31.4922 -31.4922 -31.4921 -31.4921 -31.4143 -31.4143 -31.4136 -31.4136 -20.1779 -20.1779 -14.0028 -14.0028 -13.6350 -13.6350 -13.5012 -13.5012 -13.4534 -13.4534 -13.1351 -13.1351 -13.0639 -13.0639 -12.1819 -12.1819 -12.0612 -12.0612 -8.9667 -8.9667 -8.9311 -8.9311 -8.2554 -8.2554 -8.0762 -8.0762 -8.0430 -8.0430 -4.9378 -4.9378 -4.0997 -4.0997 -4.0869 -4.0869 -2.6271 -2.6271 -1.3106 -1.3106 -0.6277 -0.6277 -0.5577 -0.5577 0.3355 0.3355 0.4280 0.4280 0.4765 0.4765 0.4959 0.4959 0.5515 0.5515 0.7423 0.7423 0.9040 0.9040 1.0477 1.0477 1.1419 1.1419 1.2414 1.2414 1.6477 1.6477 1.8977 1.8977 2.0123 2.0123 2.0622 2.0622 2.6400 2.6400 2.7084 2.7084 2.7353 2.7353 2.8873 2.8873 3.0222 3.0222 3.1257 3.1257 6.0252 6.0252 6.1249 6.1249 6.1457 6.1457 6.2530 6.2530 7.0825 7.0825 7.4588 7.4588 7.5949 7.5949 7.7984 7.7984 7.8347 7.8347 8.0265 8.0265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2544 ( 9015 PWs) bands (ev): -58.1675 -58.1675 -58.1674 -58.1674 -33.9475 -33.9475 -33.9473 -33.9473 -31.4922 -31.4922 -31.4921 -31.4921 -31.4141 -31.4141 -31.4138 -31.4138 -20.1777 -20.1777 -14.0194 -14.0194 -13.6288 -13.6288 -13.5014 -13.5014 -13.4445 -13.4445 -13.1324 -13.1324 -13.0622 -13.0622 -12.1815 -12.1815 -12.0613 -12.0613 -8.9673 -8.9673 -8.9324 -8.9324 -8.2563 -8.2563 -8.0784 -8.0784 -8.0445 -8.0445 -4.9341 -4.9341 -4.0952 -4.0952 -4.0817 -4.0817 -2.6189 -2.6189 -1.3519 -1.3519 -0.6253 -0.6253 -0.5613 -0.5613 0.3720 0.3720 0.4515 0.4515 0.4839 0.4839 0.4883 0.4883 0.5713 0.5713 0.6908 0.6908 0.8073 0.8073 0.9273 0.9273 1.2302 1.2302 1.3486 1.3486 1.6201 1.6201 1.8391 1.8391 2.1061 2.1061 2.2216 2.2216 2.5334 2.5334 2.6491 2.6491 2.8034 2.8034 2.8573 2.8573 2.9439 2.9439 3.1722 3.1722 6.0323 6.0323 6.1020 6.1020 6.1424 6.1424 6.2579 6.2579 7.0642 7.0642 7.5317 7.5317 7.6565 7.6565 7.8362 7.8362 7.8975 7.8975 7.9633 7.9633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8990 PWs) bands (ev): -58.1674 -58.1674 -58.1674 -58.1674 -33.9475 -33.9475 -33.9473 -33.9473 -31.4922 -31.4922 -31.4922 -31.4922 -31.4141 -31.4141 -31.4138 -31.4138 -20.1772 -20.1772 -13.9081 -13.9081 -13.6469 -13.6469 -13.4939 -13.4939 -13.4392 -13.4392 -13.2346 -13.2346 -13.0678 -13.0678 -12.1554 -12.1554 -12.0908 -12.0908 -8.9716 -8.9716 -8.9338 -8.9338 -8.2543 -8.2543 -8.1028 -8.1028 -8.0496 -8.0496 -4.9379 -4.9379 -4.1104 -4.1104 -4.0787 -4.0787 -2.5559 -2.5559 -1.3747 -1.3747 -0.8286 -0.8286 -0.7410 -0.7410 0.1611 0.1611 0.4211 0.4211 0.5051 0.5051 0.5801 0.5801 0.6313 0.6313 0.8073 0.8073 0.9841 0.9841 1.0508 1.0508 1.5911 1.5911 1.6770 1.6770 1.8704 1.8704 1.9093 1.9093 2.1240 2.1240 2.1591 2.1591 2.2779 2.2779 2.5225 2.5225 2.5706 2.5706 2.7170 2.7170 2.8816 2.8816 3.1950 3.1950 5.9514 5.9514 6.1107 6.1107 6.1721 6.1721 6.3955 6.3955 6.9759 6.9759 7.2145 7.2145 7.5250 7.5250 7.7148 7.7148 7.8174 7.8174 7.9158 7.9158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2544 ( 8986 PWs) bands (ev): -58.1674 -58.1674 -58.1673 -58.1673 -33.9474 -33.9474 -33.9474 -33.9474 -31.4922 -31.4922 -31.4922 -31.4922 -31.4140 -31.4140 -31.4139 -31.4139 -20.1770 -20.1770 -13.9252 -13.9252 -13.6482 -13.6482 -13.4952 -13.4952 -13.4236 -13.4236 -13.2286 -13.2286 -13.0660 -13.0660 -12.1570 -12.1570 -12.0900 -12.0900 -8.9721 -8.9721 -8.9349 -8.9349 -8.2551 -8.2551 -8.1048 -8.1048 -8.0512 -8.0512 -4.9334 -4.9334 -4.1039 -4.1039 -4.0726 -4.0726 -2.5541 -2.5541 -1.4294 -1.4294 -0.8443 -0.8443 -0.7448 -0.7448 0.2961 0.2961 0.4217 0.4217 0.5453 0.5453 0.5670 0.5670 0.6271 0.6271 0.8000 0.8000 0.8389 0.8389 1.1173 1.1173 1.4353 1.4353 1.7213 1.7213 1.8298 1.8298 1.9222 1.9222 2.1561 2.1561 2.2190 2.2190 2.2811 2.2811 2.5335 2.5335 2.6202 2.6202 2.7764 2.7764 2.8627 2.8627 3.1382 3.1382 5.9503 5.9503 6.0335 6.0335 6.1936 6.1936 6.4024 6.4024 7.0210 7.0210 7.2849 7.2849 7.5618 7.5618 7.7188 7.7188 7.7240 7.7240 8.0004 8.0004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9000 PWs) bands (ev): -58.1674 -58.1674 -58.1674 -58.1674 -33.9475 -33.9475 -33.9473 -33.9473 -31.4923 -31.4923 -31.4921 -31.4921 -31.4142 -31.4142 -31.4138 -31.4138 -20.1773 -20.1773 -13.9254 -13.9254 -13.6501 -13.6501 -13.5181 -13.5181 -13.4181 -13.4181 -13.1942 -13.1942 -13.0851 -13.0851 -12.1619 -12.1619 -12.0836 -12.0836 -8.9698 -8.9698 -8.9339 -8.9339 -8.2545 -8.2545 -8.0909 -8.0909 -8.0554 -8.0554 -4.9377 -4.9377 -4.1056 -4.1056 -4.0830 -4.0830 -2.5689 -2.5689 -1.3526 -1.3526 -0.8044 -0.8044 -0.7283 -0.7283 0.2029 0.2029 0.3256 0.3256 0.5509 0.5509 0.5905 0.5905 0.6529 0.6529 0.7542 0.7542 1.1082 1.1082 1.1126 1.1126 1.3392 1.3392 1.4907 1.4907 1.8127 1.8127 2.0220 2.0220 2.1036 2.1036 2.1307 2.1307 2.4093 2.4093 2.4939 2.4939 2.6173 2.6173 2.7002 2.7002 3.0250 3.0250 3.1031 3.1031 6.0062 6.0062 6.0641 6.0641 6.2381 6.2381 6.3034 6.3034 7.0319 7.0319 7.4305 7.4305 7.5290 7.5290 7.5429 7.5429 7.8527 7.8527 7.8894 7.8894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2544 ( 9003 PWs) bands (ev): -58.1675 -58.1675 -58.1674 -58.1674 -33.9474 -33.9474 -33.9474 -33.9474 -31.4923 -31.4923 -31.4922 -31.4922 -31.4141 -31.4141 -31.4138 -31.4138 -20.1771 -20.1771 -13.9424 -13.9424 -13.6498 -13.6498 -13.5194 -13.5194 -13.4015 -13.4015 -13.1909 -13.1909 -13.0832 -13.0832 -12.1632 -12.1632 -12.0831 -12.0831 -8.9703 -8.9703 -8.9351 -8.9351 -8.2553 -8.2553 -8.0930 -8.0930 -8.0570 -8.0570 -4.9334 -4.9334 -4.0994 -4.0994 -4.0773 -4.0773 -2.5671 -2.5671 -1.3999 -1.3999 -0.8086 -0.8086 -0.7397 -0.7397 0.3032 0.3032 0.3806 0.3806 0.5453 0.5453 0.5640 0.5640 0.6693 0.6693 0.7024 0.7024 0.9880 0.9880 1.0279 1.0279 1.4048 1.4048 1.6026 1.6026 1.7727 1.7727 1.9612 1.9612 2.1081 2.1081 2.1603 2.1603 2.4325 2.4325 2.5169 2.5169 2.6745 2.6745 2.7966 2.7966 2.9227 2.9227 3.0665 3.0665 6.0090 6.0090 6.0434 6.0434 6.2235 6.2235 6.2912 6.2912 7.1137 7.1137 7.3631 7.3631 7.5405 7.5405 7.6876 7.6876 7.8573 7.8573 7.8676 7.8676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8996 PWs) bands (ev): -58.1674 -58.1674 -58.1674 -58.1674 -33.9474 -33.9474 -33.9474 -33.9474 -31.4923 -31.4923 -31.4922 -31.4922 -31.4140 -31.4140 -31.4139 -31.4139 -20.1770 -20.1770 -13.8663 -13.8663 -13.6366 -13.6366 -13.5649 -13.5649 -13.4000 -13.4000 -13.2143 -13.2143 -13.1081 -13.1081 -12.1389 -12.1389 -12.1086 -12.1086 -8.9715 -8.9715 -8.9358 -8.9358 -8.2540 -8.2540 -8.0979 -8.0979 -8.0650 -8.0650 -4.9373 -4.9373 -4.1079 -4.1079 -4.0811 -4.0811 -2.5322 -2.5322 -1.3682 -1.3682 -0.8956 -0.8956 -0.8269 -0.8269 0.1104 0.1104 0.3430 0.3430 0.4306 0.4306 0.6825 0.6825 0.7215 0.7215 0.8183 0.8183 1.1250 1.1250 1.1879 1.1879 1.5527 1.5527 1.8840 1.8840 1.9194 1.9194 1.9570 1.9570 2.0847 2.0847 2.1915 2.1915 2.2216 2.2216 2.3515 2.3515 2.4480 2.4480 2.7747 2.7747 2.8813 2.8813 3.1043 3.1043 5.9966 5.9966 6.1460 6.1460 6.1688 6.1688 6.3347 6.3347 7.0518 7.0518 7.2234 7.2234 7.4675 7.4675 7.5288 7.5288 7.8460 7.8460 7.8695 7.8695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2544 ( 8995 PWs) bands (ev): -58.1674 -58.1674 -58.1674 -58.1674 -33.9474 -33.9474 -33.9474 -33.9474 -31.4923 -31.4923 -31.4922 -31.4922 -31.4140 -31.4140 -31.4139 -31.4139 -20.1768 -20.1768 -13.8840 -13.8840 -13.6393 -13.6393 -13.5653 -13.5653 -13.3812 -13.3812 -13.2106 -13.2106 -13.1061 -13.1061 -12.1406 -12.1406 -12.1078 -12.1078 -8.9720 -8.9720 -8.9371 -8.9371 -8.2548 -8.2548 -8.0998 -8.0998 -8.0666 -8.0666 -4.9327 -4.9327 -4.1007 -4.1007 -4.0750 -4.0750 -2.5307 -2.5307 -1.4311 -1.4311 -0.9198 -0.9198 -0.8451 -0.8451 0.2879 0.2879 0.4192 0.4192 0.5284 0.5284 0.6237 0.6237 0.6712 0.6712 0.7680 0.7680 0.9933 0.9933 1.1405 1.1405 1.5816 1.5816 1.7214 1.7214 1.9207 1.9207 2.0258 2.0258 2.0943 2.0943 2.2025 2.2025 2.2837 2.2837 2.3219 2.3219 2.5685 2.5685 2.8419 2.8419 2.8731 2.8731 3.0286 3.0286 6.0157 6.0157 6.0900 6.0900 6.1695 6.1695 6.3151 6.3151 7.0634 7.0634 7.2979 7.2979 7.5068 7.5068 7.6634 7.6634 7.7362 7.7362 7.8586 7.8586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.2544 ( 9015 PWs) bands (ev): -58.1675 -58.1675 -58.1674 -58.1674 -33.9475 -33.9475 -33.9473 -33.9473 -31.4922 -31.4922 -31.4921 -31.4921 -31.4141 -31.4141 -31.4138 -31.4138 -20.1777 -20.1777 -14.0195 -14.0195 -13.6296 -13.6296 -13.5013 -13.5013 -13.4435 -13.4435 -13.1326 -13.1326 -13.0622 -13.0622 -12.1820 -12.1820 -12.0610 -12.0610 -8.9673 -8.9673 -8.9324 -8.9324 -8.2563 -8.2563 -8.0785 -8.0785 -8.0444 -8.0444 -4.9341 -4.9341 -4.0953 -4.0953 -4.0817 -4.0817 -2.6197 -2.6197 -1.3473 -1.3473 -0.6167 -0.6167 -0.5528 -0.5528 0.3692 0.3692 0.4283 0.4283 0.4711 0.4711 0.4918 0.4918 0.5468 0.5468 0.5967 0.5967 0.8367 0.8367 1.0066 1.0066 1.2927 1.2927 1.3259 1.3259 1.6328 1.6328 1.9162 1.9162 2.0076 2.0076 2.1948 2.1948 2.5399 2.5399 2.6460 2.6460 2.8145 2.8145 2.8533 2.8533 3.0491 3.0491 3.0749 3.0749 6.0192 6.0192 6.1188 6.1188 6.1494 6.1494 6.2489 6.2489 7.1060 7.1060 7.4865 7.4865 7.6743 7.6743 7.7897 7.7897 7.8262 7.8262 8.0572 8.0572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.2544 ( 8986 PWs) bands (ev): -58.1674 -58.1674 -58.1673 -58.1673 -33.9474 -33.9474 -33.9473 -33.9473 -31.4922 -31.4922 -31.4921 -31.4921 -31.4141 -31.4141 -31.4139 -31.4139 -20.1770 -20.1770 -13.9252 -13.9252 -13.6497 -13.6497 -13.4951 -13.4951 -13.4209 -13.4209 -13.2297 -13.2297 -13.0660 -13.0660 -12.1582 -12.1582 -12.0891 -12.0891 -8.9722 -8.9722 -8.9349 -8.9349 -8.2551 -8.2551 -8.1048 -8.1048 -8.0512 -8.0512 -4.9335 -4.9335 -4.1040 -4.1040 -4.0727 -4.0727 -2.5558 -2.5558 -1.4211 -1.4211 -0.8349 -0.8349 -0.7407 -0.7407 0.2997 0.2997 0.3915 0.3915 0.4985 0.4985 0.5566 0.5566 0.6200 0.6200 0.7738 0.7738 0.8608 0.8608 1.1070 1.1070 1.6588 1.6588 1.7093 1.7093 1.7993 1.7993 1.8980 1.8980 2.0972 2.0972 2.1548 2.1548 2.3039 2.3039 2.5302 2.5302 2.6407 2.6407 2.8205 2.8205 2.9148 2.9148 3.0517 3.0517 5.9595 5.9595 6.0297 6.0297 6.1915 6.1915 6.4005 6.4005 7.1318 7.1318 7.1893 7.1893 7.4795 7.4795 7.6915 7.6915 7.7902 7.7902 8.0253 8.0253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.9801 ev ! total energy = -738.07531282 Ry Harris-Foulkes estimate = -738.07531282 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -425.15552626 Ry hartree contribution = 253.54777712 Ry xc contribution = -163.21454407 Ry ewald contribution = -403.25301961 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file RbInxMoO4x2.save init_run : 6.35s CPU 3.47s WALL ( 1 calls) electrons : 174.26s CPU 105.22s WALL ( 1 calls) Called by init_run: wfcinit : 4.36s CPU 2.28s WALL ( 1 calls) potinit : 0.25s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 136.57s CPU 84.42s WALL ( 15 calls) sum_band : 29.06s CPU 15.67s WALL ( 15 calls) v_of_rho : 0.34s CPU 0.18s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.32s CPU 0.18s WALL ( 16 calls) newd : 8.11s CPU 4.84s WALL ( 16 calls) mix_rho : 0.39s CPU 0.21s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.25s WALL ( 372 calls) cegterg : 131.19s CPU 81.61s WALL ( 180 calls) Called by sum_band: sum_band:bec : 3.50s CPU 1.76s WALL ( 180 calls) addusdens : 4.78s CPU 2.97s WALL ( 15 calls) Called by *egterg: h_psi : 81.20s CPU 45.73s WALL ( 751 calls) s_psi : 8.88s CPU 5.08s WALL ( 751 calls) g_psi : 0.19s CPU 0.12s WALL ( 559 calls) cdiaghg : 24.72s CPU 19.35s WALL ( 739 calls) cegterg:over : 6.57s CPU 4.66s WALL ( 559 calls) cegterg:upda : 5.75s CPU 3.77s WALL ( 559 calls) cegterg:last : 1.31s CPU 1.22s WALL ( 180 calls) cdiaghg:chol : 1.45s CPU 1.18s WALL ( 739 calls) cdiaghg:inve : 1.02s CPU 0.82s WALL ( 739 calls) cdiaghg:para : 1.98s CPU 1.59s WALL ( 1478 calls) Called by h_psi: h_psi:vloc : 62.58s CPU 35.02s WALL ( 751 calls) h_psi:vnl : 18.30s CPU 10.51s WALL ( 751 calls) add_vuspsi : 9.81s CPU 5.58s WALL ( 751 calls) General routines calbec : 12.25s CPU 6.86s WALL ( 931 calls) fft : 0.78s CPU 0.42s WALL ( 480 calls) ffts : 0.10s CPU 0.06s WALL ( 124 calls) fftw : 71.48s CPU 39.48s WALL ( 271976 calls) interpolate : 0.21s CPU 0.12s WALL ( 124 calls) Parallel routines fft_scatter : 31.75s CPU 17.90s WALL ( 272580 calls) PWSCF : 3m 6.08s CPU 1m55.71s WALL This run was terminated on: 18: 9:56 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=