Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:39:35 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 158 99 27 6592 3291 474 Max 159 100 29 6595 3312 478 Sum 5713 3593 989 237367 118785 17109 bravais-lattice index = 14 lattice parameter (alat) = 15.0403 a.u. unit-cell volume = 2489.2030 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 15.040329 celldm(2)= 1.000000 celldm(3)= 0.731625 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.731625 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.366821 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 F 7.00 18.99840 F( 1.00) Rb 9.00 85.46780 Rb( 1.00) Si 4.00 28.08550 Si( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3417053), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6834106), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3417053), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6834106), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3417053), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6834106), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 237367 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 118785 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.45 Mb ( 836, 192) NL pseudopotentials 2.98 Mb ( 418, 468) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6594) G-vector shells 0.02 Mb ( 3024) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.80 Mb ( 836, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 2.74 Mb ( 468, 2, 192) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 159.86181, renormalised to 160.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 8.4 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 = 6.4 total cpu time spent up to now is 25.0 secs total energy = -1061.55141426 Ry Harris-Foulkes estimate = -1063.30184015 Ry estimated scf accuracy < 2.34873268 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 5.8 total cpu time spent up to now is 43.1 secs total energy = -1062.00256578 Ry Harris-Foulkes estimate = -1063.26632096 Ry estimated scf accuracy < 2.63940626 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 3.2 total cpu time spent up to now is 56.1 secs total energy = -1062.57286157 Ry Harris-Foulkes estimate = -1062.61915104 Ry estimated scf accuracy < 0.09969436 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-05, avg # of iterations = 8.7 total cpu time spent up to now is 74.6 secs total energy = -1062.59725075 Ry Harris-Foulkes estimate = -1062.59990064 Ry estimated scf accuracy < 0.01063727 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-06, avg # of iterations = 6.9 total cpu time spent up to now is 92.7 secs total energy = -1062.59854881 Ry Harris-Foulkes estimate = -1062.59880693 Ry estimated scf accuracy < 0.00059612 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-07, avg # of iterations = 2.3 total cpu time spent up to now is 103.8 secs total energy = -1062.59865597 Ry Harris-Foulkes estimate = -1062.59865733 Ry estimated scf accuracy < 0.00001164 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-09, avg # of iterations = 3.0 total cpu time spent up to now is 118.0 secs total energy = -1062.59866080 Ry Harris-Foulkes estimate = -1062.59866015 Ry estimated scf accuracy < 0.00000104 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-10, avg # of iterations = 2.0 total cpu time spent up to now is 130.9 secs total energy = -1062.59866100 Ry Harris-Foulkes estimate = -1062.59866110 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 2.1 total cpu time spent up to now is 142.6 secs total energy = -1062.59866104 Ry Harris-Foulkes estimate = -1062.59866104 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 2.0 total cpu time spent up to now is 154.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14757 PWs) bands (ev): -20.9883 -20.9883 -20.9504 -20.9504 -20.7187 -20.7187 -20.5940 -20.5940 -20.5940 -20.5940 -20.5791 -20.5791 -20.1426 -20.1426 -20.0592 -20.0592 -19.0697 -19.0697 -19.0684 -19.0684 -19.0462 -19.0462 -19.0396 -19.0396 -19.0122 -19.0122 -19.0109 -19.0109 -18.6141 -18.6141 -18.5599 -18.5599 -18.5599 -18.5599 -18.5358 -18.5358 -15.8298 -15.8298 -15.8004 -15.8004 -5.7437 -5.7437 -5.6771 -5.6771 -5.5513 -5.5513 -5.5340 -5.5340 -5.4183 -5.4183 -5.2794 -5.2794 -4.9064 -4.9064 -4.9046 -4.9046 -4.8906 -4.8906 -4.8164 -4.8164 -4.8160 -4.8160 -4.8026 -4.8026 -4.7228 -4.7228 -4.7061 -4.7061 -4.5828 -4.5828 -4.3953 -4.3953 -4.3835 -4.3835 -4.3100 -4.3100 -4.1440 -4.1440 -3.9407 -3.9407 -2.2887 -2.2887 -2.2859 -2.2859 -2.2764 -2.2764 -2.1506 -2.1506 -2.1340 -2.1340 -2.0685 -2.0685 -1.1467 -1.1467 -1.1284 -1.1284 -1.1030 -1.1030 -1.0240 -1.0240 -0.8416 -0.8416 -0.8322 -0.8322 -0.4237 -0.4237 -0.4175 -0.4175 -0.3700 -0.3700 -0.2117 -0.2117 0.3096 0.3096 0.3368 0.3368 0.4566 0.4566 0.4743 0.4743 0.5027 0.5027 0.5442 0.5442 0.5467 0.5467 0.5636 0.5636 0.6777 0.6777 0.7071 0.7071 0.7629 0.7629 0.7749 0.7749 1.1176 1.1176 1.1840 1.1840 1.2033 1.2033 1.2985 1.2985 1.3950 1.3950 1.4122 1.4122 2.4005 2.4005 2.4388 2.4388 2.7041 2.7041 2.7215 2.7215 2.7615 2.7615 2.7760 2.7760 8.6167 8.6167 11.0709 11.0709 11.0749 11.0749 11.1926 11.1926 11.4581 11.4581 11.4816 11.4816 11.6454 11.6454 11.6586 11.6586 11.8011 11.8011 12.0129 12.0129 12.1099 12.1099 12.3561 12.3561 12.3927 12.3927 12.4039 12.4039 12.7149 12.7149 12.7362 12.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3417 ( 14857 PWs) bands (ev): -20.9783 -20.9783 -20.9491 -20.9491 -20.6898 -20.6898 -20.5880 -20.5880 -20.5880 -20.5880 -20.5681 -20.5681 -20.1466 -20.1466 -20.1226 -20.1226 -19.0816 -19.0816 -19.0803 -19.0803 -19.0525 -19.0525 -19.0247 -19.0247 -19.0066 -19.0066 -19.0054 -19.0054 -18.6134 -18.6134 -18.5637 -18.5637 -18.5636 -18.5636 -18.5332 -18.5332 -15.8365 -15.8365 -15.8068 -15.8068 -5.7136 -5.7136 -5.6704 -5.6704 -5.5093 -5.5093 -5.4756 -5.4756 -5.4080 -5.4080 -5.3089 -5.3089 -4.9065 -4.9065 -4.8821 -4.8821 -4.8371 -4.8371 -4.8243 -4.8243 -4.7353 -4.7353 -4.7343 -4.7343 -4.6760 -4.6760 -4.6456 -4.6456 -4.5323 -4.5323 -4.4356 -4.4356 -4.3544 -4.3544 -4.3130 -4.3130 -4.0812 -4.0812 -4.0637 -4.0637 -2.2500 -2.2500 -2.2431 -2.2431 -2.2273 -2.2273 -2.2004 -2.2004 -2.1973 -2.1973 -2.1931 -2.1931 -1.1465 -1.1465 -1.0535 -1.0535 -1.0396 -1.0396 -1.0140 -1.0140 -0.9369 -0.9369 -0.9308 -0.9308 -0.4705 -0.4705 -0.4677 -0.4677 -0.4076 -0.4076 -0.2459 -0.2459 0.3707 0.3707 0.3892 0.3892 0.4106 0.4106 0.4820 0.4820 0.5052 0.5052 0.5213 0.5213 0.5269 0.5269 0.5596 0.5596 0.5652 0.5652 0.6233 0.6233 0.7252 0.7252 0.7504 0.7504 1.1345 1.1345 1.1351 1.1351 1.1569 1.1569 1.2922 1.2922 1.3594 1.3594 1.3798 1.3798 2.3885 2.3885 2.4280 2.4280 2.5336 2.5336 2.5588 2.5588 2.7436 2.7436 2.7680 2.7680 9.1284 9.1284 11.2013 11.2013 11.3610 11.3610 11.4006 11.4006 11.4029 11.4029 11.4550 11.4550 11.5602 11.5602 11.5720 11.5720 11.8370 11.8370 12.0924 12.0925 12.2395 12.2395 12.6289 12.6290 12.6344 12.6344 12.8357 12.8357 13.0552 13.0553 13.0842 13.0844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6834 ( 14856 PWs) bands (ev): -20.9689 -20.9689 -20.9478 -20.9478 -20.6522 -20.6522 -20.5819 -20.5819 -20.5819 -20.5819 -20.5566 -20.5566 -20.1925 -20.1925 -20.1510 -20.1510 -19.0935 -19.0935 -19.0923 -19.0923 -19.0651 -19.0651 -19.0050 -19.0050 -19.0007 -19.0007 -18.9996 -18.9996 -18.6129 -18.6129 -18.5676 -18.5676 -18.5675 -18.5675 -18.5305 -18.5305 -15.8430 -15.8430 -15.8131 -15.8131 -5.6848 -5.6848 -5.6594 -5.6594 -5.4689 -5.4689 -5.4124 -5.4124 -5.3736 -5.3736 -5.3627 -5.3627 -4.8903 -4.8903 -4.8657 -4.8657 -4.7763 -4.7763 -4.7485 -4.7485 -4.7147 -4.7147 -4.6940 -4.6940 -4.6275 -4.6275 -4.5833 -4.5833 -4.5006 -4.5006 -4.4444 -4.4444 -4.3198 -4.3198 -4.3067 -4.3067 -4.2341 -4.2341 -4.0024 -4.0024 -2.3638 -2.3638 -2.2718 -2.2718 -2.2622 -2.2622 -2.1771 -2.1771 -2.1685 -2.1685 -2.0965 -2.0965 -1.1893 -1.1893 -1.1253 -1.1253 -1.1123 -1.1123 -1.0336 -1.0336 -0.9830 -0.9830 -0.9177 -0.9177 -0.4458 -0.4458 -0.4326 -0.4326 -0.4319 -0.4319 -0.2698 -0.2698 0.2719 0.2719 0.3153 0.3153 0.4476 0.4476 0.4543 0.4543 0.4625 0.4625 0.4899 0.4899 0.5428 0.5428 0.5549 0.5549 0.5619 0.5619 0.5726 0.5726 0.7218 0.7218 0.7405 0.7405 1.0812 1.0812 1.1054 1.1054 1.1505 1.1505 1.2845 1.2845 1.3285 1.3285 1.3511 1.3511 2.3467 2.3467 2.3898 2.3898 2.4016 2.4016 2.4172 2.4172 2.7352 2.7352 2.7600 2.7600 10.2538 10.2538 10.3711 10.3711 11.1826 11.1826 11.2846 11.2846 11.4368 11.4368 11.4377 11.4377 12.1935 12.1935 12.2797 12.2797 12.3172 12.3172 12.3209 12.3209 12.4409 12.4409 12.4508 12.4508 12.5201 12.5201 12.8324 12.8324 13.0447 13.0448 13.0594 13.0594 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 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0.0000 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 0.3333-0.0000 ( 14878 PWs) bands (ev): -20.9748 -20.9748 -20.9559 -20.9559 -20.6999 -20.6999 -20.6437 -20.6437 -20.5858 -20.5858 -20.5729 -20.5729 -20.1193 -20.1193 -20.0784 -20.0784 -19.0576 -19.0576 -19.0542 -19.0542 -19.0446 -19.0446 -19.0413 -19.0413 -19.0253 -19.0253 -19.0217 -19.0217 -18.5934 -18.5934 -18.5600 -18.5600 -18.5600 -18.5600 -18.5545 -18.5545 -15.8224 -15.8224 -15.8077 -15.8077 -5.7369 -5.7369 -5.7035 -5.7035 -5.5196 -5.5196 -5.5162 -5.5162 -5.4038 -5.4038 -5.3288 -5.3288 -4.9197 -4.9197 -4.8885 -4.8885 -4.8811 -4.8811 -4.8731 -4.8731 -4.8210 -4.8210 -4.7853 -4.7853 -4.7031 -4.7031 -4.6833 -4.6833 -4.5327 -4.5327 -4.4442 -4.4442 -4.3919 -4.3919 -4.3773 -4.3773 -4.0621 -4.0621 -3.9699 -3.9699 -2.2998 -2.2998 -2.2491 -2.2491 -2.2353 -2.2353 -2.2316 -2.2316 -2.1754 -2.1754 -2.1305 -2.1305 -1.0243 -1.0243 -1.0025 -1.0025 -0.9906 -0.9906 -0.9500 -0.9500 -0.8137 -0.8137 -0.8075 -0.8075 -0.4821 -0.4821 -0.4448 -0.4448 -0.4407 -0.4407 -0.4201 -0.4201 0.3827 0.3827 0.4471 0.4471 0.4690 0.4690 0.4853 0.4853 0.5033 0.5033 0.5126 0.5126 0.5160 0.5160 0.5899 0.5899 0.6266 0.6266 0.6327 0.6327 0.6834 0.6834 0.7196 0.7196 1.1805 1.1805 1.2226 1.2226 1.2413 1.2413 1.2747 1.2747 1.3716 1.3716 1.3838 1.3838 2.4841 2.4841 2.5202 2.5202 2.6532 2.6532 2.6886 2.6886 2.7129 2.7129 2.7296 2.7296 9.1157 9.1157 10.2821 10.2821 11.2452 11.2452 11.2905 11.2905 11.4163 11.4163 11.4382 11.4382 11.7081 11.7081 11.7767 11.7767 11.8053 11.8053 11.9480 11.9480 12.0360 12.0360 12.0572 12.0572 12.2935 12.2935 12.6330 12.6330 12.6582 12.6582 12.7551 12.7551 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 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0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3417 ( 14864 PWs) bands (ev): -20.9681 -20.9681 -20.9535 -20.9535 -20.6713 -20.6713 -20.6233 -20.6233 -20.5804 -20.5804 -20.5677 -20.5677 -20.1415 -20.1415 -20.1297 -20.1297 -19.0673 -19.0673 -19.0661 -19.0661 -19.0431 -19.0431 -19.0364 -19.0364 -19.0217 -19.0217 -19.0140 -19.0140 -18.5918 -18.5918 -18.5637 -18.5637 -18.5636 -18.5636 -18.5519 -18.5519 -15.8290 -15.8290 -15.8141 -15.8141 -5.7108 -5.7108 -5.6883 -5.6883 -5.4975 -5.4975 -5.4608 -5.4608 -5.3979 -5.3979 -5.3225 -5.3225 -4.9201 -4.9201 -4.8983 -4.8983 -4.8313 -4.8313 -4.8093 -4.8093 -4.7491 -4.7491 -4.7381 -4.7381 -4.6431 -4.6431 -4.6193 -4.6193 -4.5185 -4.5185 -4.4738 -4.4738 -4.3697 -4.3697 -4.3529 -4.3529 -4.0798 -4.0798 -4.0502 -4.0502 -2.2885 -2.2885 -2.2724 -2.2724 -2.2585 -2.2585 -2.2350 -2.2350 -2.1560 -2.1560 -2.1459 -2.1459 -1.0542 -1.0542 -1.0091 -1.0091 -0.9698 -0.9698 -0.9602 -0.9602 -0.9242 -0.9242 -0.8861 -0.8861 -0.5111 -0.5111 -0.4533 -0.4533 -0.4386 -0.4386 -0.3937 -0.3937 0.4032 0.4032 0.4083 0.4083 0.4331 0.4331 0.4796 0.4796 0.4925 0.4925 0.5018 0.5018 0.5141 0.5141 0.5409 0.5409 0.5553 0.5553 0.5710 0.5710 0.6784 0.6784 0.7031 0.7031 1.1901 1.1901 1.1922 1.1922 1.2132 1.2132 1.2742 1.2742 1.3253 1.3253 1.3422 1.3422 2.4698 2.4698 2.5105 2.5105 2.5426 2.5426 2.5506 2.5506 2.6559 2.6559 2.6809 2.6809 9.5624 9.5624 10.5456 10.5456 11.3411 11.3411 11.4145 11.4145 11.5809 11.5809 11.6094 11.6094 11.7364 11.7365 11.8046 11.8046 11.9651 11.9651 12.1025 12.1025 12.2043 12.2043 12.2929 12.2929 12.4909 12.4909 12.6150 12.6151 12.7199 12.7199 12.8424 12.8425 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 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0.3333-0.6834 ( 14838 PWs) bands (ev): -20.9618 -20.9618 -20.9513 -20.9513 -20.6359 -20.6359 -20.6013 -20.6013 -20.5747 -20.5747 -20.5616 -20.5616 -20.1869 -20.1869 -20.1664 -20.1664 -19.0761 -19.0761 -19.0715 -19.0715 -19.0498 -19.0498 -19.0207 -19.0207 -19.0193 -19.0193 -19.0153 -19.0153 -18.5901 -18.5901 -18.5673 -18.5673 -18.5673 -18.5673 -18.5494 -18.5494 -15.8355 -15.8355 -15.8205 -15.8205 -5.6844 -5.6844 -5.6720 -5.6720 -5.4501 -5.4501 -5.4149 -5.4149 -5.3694 -5.3694 -5.3545 -5.3545 -4.9021 -4.9021 -4.8888 -4.8888 -4.7719 -4.7719 -4.7556 -4.7556 -4.7022 -4.7022 -4.6503 -4.6503 -4.6221 -4.6221 -4.5725 -4.5725 -4.5244 -4.5244 -4.4758 -4.4758 -4.3711 -4.3711 -4.3503 -4.3503 -4.1292 -4.1292 -4.0299 -4.0299 -2.3083 -2.3083 -2.2825 -2.2825 -2.2743 -2.2743 -2.2014 -2.2014 -2.1910 -2.1910 -2.1695 -2.1695 -1.0861 -1.0861 -1.0572 -1.0572 -1.0426 -1.0426 -1.0062 -1.0062 -0.8955 -0.8955 -0.8335 -0.8335 -0.5159 -0.5159 -0.5062 -0.5062 -0.4970 -0.4970 -0.3972 -0.3972 0.3236 0.3236 0.3793 0.3793 0.4365 0.4365 0.4532 0.4532 0.4742 0.4742 0.4891 0.4891 0.4948 0.4948 0.5160 0.5160 0.5303 0.5303 0.5630 0.5630 0.6719 0.6719 0.6908 0.6908 1.1553 1.1553 1.1797 1.1797 1.2045 1.2045 1.2718 1.2718 1.2853 1.2853 1.3057 1.3057 2.3647 2.3647 2.3843 2.3843 2.4735 2.4735 2.5013 2.5013 2.6459 2.6459 2.6727 2.6727 10.4972 10.4972 10.7105 10.7105 11.0061 11.0061 11.2610 11.2610 11.4479 11.4479 11.6113 11.6113 11.9481 11.9481 12.1015 12.1015 12.2577 12.2577 12.3680 12.3680 12.4144 12.4144 12.5944 12.5944 12.5993 12.5994 12.6190 12.6190 12.7134 12.7134 12.8567 12.8567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 14896 PWs) bands (ev): -20.9661 -20.9661 -20.9567 -20.9567 -20.6861 -20.6861 -20.6540 -20.6540 -20.5939 -20.5939 -20.5814 -20.5814 -20.1087 -20.1087 -20.0885 -20.0885 -19.0628 -19.0628 -19.0516 -19.0516 -19.0437 -19.0437 -19.0421 -19.0421 -19.0245 -19.0245 -19.0111 -19.0111 -18.5856 -18.5856 -18.5660 -18.5660 -18.5600 -18.5600 -18.5600 -18.5600 -15.8187 -15.8187 -15.8113 -15.8113 -5.7375 -5.7375 -5.7210 -5.7210 -5.5023 -5.5023 -5.4978 -5.4978 -5.3943 -5.3943 -5.3535 -5.3535 -4.9466 -4.9466 -4.9346 -4.9346 -4.8624 -4.8624 -4.8391 -4.8391 -4.8351 -4.8351 -4.7964 -4.7964 -4.6688 -4.6688 -4.6481 -4.6481 -4.5023 -4.5023 -4.4537 -4.4537 -4.4092 -4.4092 -4.4060 -4.4060 -4.0590 -4.0590 -4.0075 -4.0075 -2.3042 -2.3042 -2.2829 -2.2829 -2.2189 -2.2189 -2.2009 -2.2009 -2.1741 -2.1741 -2.1435 -2.1435 -0.9932 -0.9932 -0.9448 -0.9448 -0.9237 -0.9237 -0.9180 -0.9180 -0.8288 -0.8288 -0.8062 -0.8062 -0.5012 -0.5012 -0.4378 -0.4378 -0.4187 -0.4187 -0.3731 -0.3731 0.2395 0.2395 0.3469 0.3469 0.4559 0.4559 0.4687 0.4687 0.4785 0.4785 0.4862 0.4862 0.5210 0.5210 0.5654 0.5654 0.6353 0.6353 0.6854 0.6854 0.6901 0.6901 0.7545 0.7545 1.1903 1.1903 1.2125 1.2125 1.2387 1.2387 1.2657 1.2657 1.3800 1.3800 1.4071 1.4071 2.4269 2.4269 2.5105 2.5105 2.6611 2.6611 2.7143 2.7143 2.7192 2.7192 2.7555 2.7555 9.5453 9.5453 10.5327 10.5327 10.5956 10.5956 11.1717 11.1717 11.2938 11.2938 11.5293 11.5293 11.6024 11.6024 11.6376 11.6376 11.6596 11.6596 12.0533 12.0533 12.1855 12.1855 12.2687 12.2687 12.4379 12.4379 12.5442 12.5442 12.5704 12.5704 13.0037 13.0066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3417 ( 14856 PWs) bands (ev): -20.9616 -20.9616 -20.9544 -20.9544 -20.6567 -20.6567 -20.6276 -20.6276 -20.5893 -20.5893 -20.5764 -20.5764 -20.1404 -20.1404 -20.1345 -20.1345 -19.0743 -19.0743 -19.0617 -19.0617 -19.0442 -19.0442 -19.0342 -19.0342 -19.0189 -19.0189 -19.0056 -19.0056 -18.5838 -18.5838 -18.5643 -18.5643 -18.5637 -18.5637 -18.5630 -18.5630 -15.8252 -15.8252 -15.8177 -15.8177 -5.7117 -5.7117 -5.6994 -5.6994 -5.4878 -5.4878 -5.4595 -5.4595 -5.3834 -5.3834 -5.3339 -5.3339 -4.9204 -4.9204 -4.9119 -4.9119 -4.8457 -4.8457 -4.8153 -4.8153 -4.7594 -4.7594 -4.7421 -4.7421 -4.6043 -4.6043 -4.5888 -4.5888 -4.5044 -4.5044 -4.4716 -4.4716 -4.3966 -4.3966 -4.3794 -4.3794 -4.0764 -4.0764 -4.0568 -4.0568 -2.2895 -2.2895 -2.2707 -2.2707 -2.2590 -2.2590 -2.2209 -2.2209 -2.1906 -2.1906 -2.1607 -2.1607 -1.0098 -1.0098 -0.9694 -0.9694 -0.9391 -0.9391 -0.9345 -0.9345 -0.9193 -0.9193 -0.8733 -0.8733 -0.4840 -0.4840 -0.4675 -0.4675 -0.4561 -0.4561 -0.3240 -0.3240 0.3277 0.3277 0.3535 0.3535 0.4088 0.4088 0.4479 0.4479 0.4608 0.4608 0.4830 0.4830 0.4930 0.4930 0.5135 0.5135 0.5633 0.5633 0.6009 0.6009 0.6883 0.6883 0.7280 0.7280 1.1560 1.1560 1.2059 1.2059 1.2344 1.2344 1.2678 1.2678 1.3292 1.3292 1.3664 1.3664 2.4165 2.4165 2.4974 2.4974 2.5418 2.5418 2.5531 2.5531 2.6574 2.6574 2.7443 2.7443 9.9439 9.9439 10.8056 10.8056 10.8306 10.8306 11.4183 11.4183 11.6249 11.6249 11.6448 11.6448 11.7034 11.7034 11.8833 11.8834 11.8931 11.8931 11.9164 11.9164 12.0238 12.0238 12.1548 12.1548 12.4737 12.4737 12.6231 12.6232 12.6615 12.6616 12.7094 12.7095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.6834 ( 14868 PWs) bands (ev): -20.9574 -20.9574 -20.9521 -20.9521 -20.6220 -20.6220 -20.5974 -20.5974 -20.5846 -20.5846 -20.5703 -20.5703 -20.1862 -20.1862 -20.1761 -20.1761 -19.0859 -19.0859 -19.0693 -19.0693 -19.0418 -19.0418 -19.0267 -19.0267 -19.0186 -19.0186 -18.9999 -18.9999 -18.5820 -18.5820 -18.5676 -18.5676 -18.5673 -18.5673 -18.5613 -18.5613 -15.8316 -15.8316 -15.8242 -15.8242 -5.6875 -5.6875 -5.6815 -5.6815 -5.4301 -5.4301 -5.3980 -5.3980 -5.3852 -5.3852 -5.3617 -5.3617 -4.9173 -4.9173 -4.9091 -4.9091 -4.7737 -4.7737 -4.7613 -4.7613 -4.6664 -4.6664 -4.6251 -4.6251 -4.5982 -4.5982 -4.5869 -4.5869 -4.5351 -4.5351 -4.4847 -4.4847 -4.4026 -4.4026 -4.3755 -4.3755 -4.0814 -4.0814 -4.0357 -4.0357 -2.2898 -2.2898 -2.2876 -2.2876 -2.2735 -2.2735 -2.2190 -2.2190 -2.2044 -2.2044 -2.1926 -2.1926 -1.0933 -1.0933 -1.0375 -1.0375 -0.9907 -0.9907 -0.9709 -0.9709 -0.9452 -0.9452 -0.8823 -0.8823 -0.5095 -0.5095 -0.4450 -0.4450 -0.4220 -0.4220 -0.2959 -0.2959 0.2947 0.2947 0.3196 0.3196 0.3889 0.3889 0.3968 0.3968 0.4678 0.4678 0.4838 0.4838 0.4895 0.4895 0.5056 0.5056 0.5238 0.5238 0.5431 0.5431 0.6688 0.6688 0.7033 0.7033 1.1187 1.1187 1.1872 1.1872 1.2407 1.2407 1.2652 1.2652 1.2853 1.2853 1.3288 1.3288 2.3653 2.3653 2.3783 2.3783 2.4176 2.4176 2.4981 2.4981 2.6482 2.6482 2.7362 2.7362 10.7312 10.7312 10.9982 10.9982 11.1891 11.1891 11.2669 11.2669 11.3355 11.3355 11.6825 11.6826 11.7092 11.7092 12.0010 12.0010 12.2710 12.2710 12.2925 12.2925 12.4183 12.4183 12.4771 12.4771 12.5328 12.5328 12.5434 12.5434 12.6966 12.6966 12.7564 12.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5798 ev ! total energy = -1062.59866104 Ry Harris-Foulkes estimate = -1062.59866104 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -469.63164145 Ry hartree contribution = 322.02287537 Ry xc contribution = -264.39449701 Ry ewald contribution = -650.59539795 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Rb3SiF7.save init_run : 8.97s CPU 5.57s WALL ( 1 calls) electrons : 200.94s CPU 146.33s WALL ( 1 calls) Called by init_run: wfcinit : 6.67s CPU 4.17s WALL ( 1 calls) potinit : 0.36s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 157.33s CPU 122.51s WALL ( 10 calls) sum_band : 35.57s CPU 19.09s WALL ( 10 calls) v_of_rho : 0.29s CPU 0.14s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.26s CPU 0.13s WALL ( 11 calls) newd : 7.95s CPU 4.71s WALL ( 11 calls) mix_rho : 0.21s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.67s CPU 0.35s WALL ( 189 calls) cegterg : 149.05s CPU 118.20s WALL ( 90 calls) Called by sum_band: sum_band:bec : 3.64s CPU 1.85s WALL ( 90 calls) addusdens : 4.49s CPU 3.01s WALL ( 10 calls) Called by *egterg: h_psi : 92.14s CPU 60.29s WALL ( 481 calls) s_psi : 9.40s CPU 8.82s WALL ( 481 calls) g_psi : 0.14s CPU 0.16s WALL ( 382 calls) cdiaghg : 32.63s CPU 33.22s WALL ( 472 calls) cegterg:over : 6.79s CPU 6.73s WALL ( 382 calls) cegterg:upda : 5.41s CPU 5.49s WALL ( 382 calls) cegterg:last : 2.14s CPU 2.17s WALL ( 90 calls) cdiaghg:chol : 2.11s CPU 2.22s WALL ( 472 calls) cdiaghg:inve : 1.61s CPU 1.65s WALL ( 472 calls) cdiaghg:para : 3.20s CPU 3.13s WALL ( 944 calls) Called by h_psi: h_psi:vloc : 70.30s CPU 42.67s WALL ( 481 calls) h_psi:vnl : 21.21s CPU 17.17s WALL ( 481 calls) add_vuspsi : 10.21s CPU 8.52s WALL ( 481 calls) General routines calbec : 18.70s CPU 12.60s WALL ( 571 calls) fft : 1.07s CPU 0.53s WALL ( 325 calls) ffts : 0.13s CPU 0.07s WALL ( 84 calls) fftw : 81.53s CPU 47.58s WALL ( 221924 calls) interpolate : 0.27s CPU 0.14s WALL ( 84 calls) Parallel routines fft_scatter : 32.70s CPU 21.09s WALL ( 222333 calls) PWSCF : 3m36.19s CPU 2m40.00s WALL This run was terminated on: 19:42:15 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=