Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:25 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), running on 36 processors 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 47 13 2590 1290 196 Max 76 48 14 2595 1304 200 Sum 2713 1723 499 93321 46679 7119 bravais-lattice index = 14 lattice parameter (alat) = 11.1456 a.u. unit-cell volume = 979.0185 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 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)= 11.145562 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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) Sn 14.00 118.71000 Sn( 1.00) Ca 10.00 40.07800 Ca( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 93321 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 46679 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 342, 80) NL pseudopotentials 0.40 Mb ( 171, 152) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2591) G-vector shells 0.00 Mb ( 615) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 342, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.37 Mb ( 152, 2, 80) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 65.99405, renormalised to 66.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 59.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 total cpu time spent up to now is 11.5 secs total energy = -530.51534800 Ry Harris-Foulkes estimate = -531.41257388 Ry estimated scf accuracy < 1.21553295 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 3.9 total cpu time spent up to now is 17.0 secs total energy = -530.82054190 Ry Harris-Foulkes estimate = -531.39479634 Ry estimated scf accuracy < 1.15346024 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 2.3 total cpu time spent up to now is 21.4 secs total energy = -531.06477230 Ry Harris-Foulkes estimate = -531.06586774 Ry estimated scf accuracy < 0.00593983 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-06, avg # of iterations = 7.1 total cpu time spent up to now is 30.1 secs total energy = -531.06870127 Ry Harris-Foulkes estimate = -531.06897084 Ry estimated scf accuracy < 0.00058470 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-07, avg # of iterations = 4.3 total cpu time spent up to now is 35.4 secs total energy = -531.06882245 Ry Harris-Foulkes estimate = -531.06882912 Ry estimated scf accuracy < 0.00001600 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 2.8 total cpu time spent up to now is 40.3 secs total energy = -531.06882752 Ry Harris-Foulkes estimate = -531.06882708 Ry estimated scf accuracy < 0.00000073 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 2.6 total cpu time spent up to now is 44.6 secs total energy = -531.06882767 Ry Harris-Foulkes estimate = -531.06882763 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-11, avg # of iterations = 3.2 total cpu time spent up to now is 50.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5817 PWs) bands (ev): -36.3551 -36.3551 -21.6414 -21.6414 -21.6414 -21.6414 -21.2797 -21.2797 -20.8692 -20.8692 -20.8321 -20.8321 -20.8321 -20.8321 -18.9208 -18.9208 -18.9208 -18.9208 -18.2062 -18.2062 -17.4369 -17.4369 -17.3238 -17.3238 -17.3238 -17.3238 -17.0747 -17.0747 -17.0747 -17.0747 -6.2203 -6.2203 -3.6928 -3.6928 -3.5527 -3.5527 -3.5527 -3.5527 -2.3151 -2.3151 -2.3151 -2.3151 -2.2776 -2.2776 -1.9641 -1.9641 -1.9641 -1.9641 -1.4272 -1.4272 -1.3665 -1.3665 -1.3665 -1.3665 -1.3127 -1.3127 -1.3127 -1.3127 -1.2832 -1.2832 -0.7711 -0.7711 -0.7386 -0.7386 -0.7386 -0.7386 5.4195 5.4195 9.0973 9.0973 9.0973 9.0973 9.1125 9.1125 9.2673 9.2673 10.9387 10.9387 10.9387 10.9387 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 0.0000 0.0000 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 0.2449 ( 5865 PWs) bands (ev): -36.3551 -36.3551 -21.6728 -21.6728 -21.6712 -21.6712 -21.3197 -21.3197 -20.8079 -20.8079 -20.7779 -20.7779 -20.7722 -20.7722 -18.9314 -18.9314 -18.9292 -18.9292 -18.2061 -18.2061 -17.7010 -17.7010 -17.5730 -17.5730 -17.2419 -17.2419 -16.9273 -16.9273 -16.8391 -16.8391 -6.1025 -6.1025 -3.7868 -3.7868 -3.6587 -3.6587 -3.6397 -3.6397 -2.2601 -2.2601 -2.2368 -2.2368 -2.2060 -2.2060 -1.8670 -1.8670 -1.8625 -1.8625 -1.5462 -1.5462 -1.4206 -1.4206 -1.4167 -1.4167 -1.3244 -1.3244 -1.3130 -1.3130 -1.2636 -1.2636 -0.8289 -0.8289 -0.8006 -0.8006 -0.7842 -0.7842 5.7700 5.7700 9.0322 9.0322 9.1171 9.1171 9.1254 9.1254 9.1872 9.1872 10.4981 10.4981 10.6312 10.6312 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 0.0000 0.0000 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 0.4899 ( 5840 PWs) bands (ev): -36.3551 -36.3551 -21.7167 -21.7167 -21.7134 -21.7134 -21.3714 -21.3714 -20.7243 -20.7243 -20.6901 -20.6901 -20.6780 -20.6780 -18.9526 -18.9526 -18.9457 -18.9457 -18.2060 -18.2060 -17.9169 -17.9169 -17.7921 -17.7921 -17.2612 -17.2612 -16.7478 -16.7478 -16.6421 -16.6421 -5.8803 -5.8803 -3.9687 -3.9687 -3.8195 -3.8195 -3.7651 -3.7651 -2.1186 -2.1186 -2.0441 -2.0441 -2.0176 -2.0176 -1.8417 -1.8417 -1.7373 -1.7373 -1.7364 -1.7364 -1.5582 -1.5582 -1.5566 -1.5566 -1.3101 -1.3101 -1.2911 -1.2911 -1.1881 -1.1881 -0.9339 -0.9339 -0.9053 -0.9053 -0.8705 -0.8705 6.4939 6.4939 8.7623 8.7623 9.0262 9.0262 9.1478 9.1478 9.1533 9.1533 10.0660 10.0660 10.2187 10.2187 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 0.0000 0.0000 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 0.2309-0.0816 ( 5865 PWs) bands (ev): -36.3551 -36.3551 -21.6728 -21.6728 -21.6712 -21.6712 -21.3197 -21.3197 -20.8079 -20.8079 -20.7779 -20.7779 -20.7722 -20.7722 -18.9314 -18.9314 -18.9292 -18.9292 -18.2061 -18.2061 -17.7010 -17.7010 -17.5730 -17.5730 -17.2419 -17.2419 -16.9273 -16.9273 -16.8391 -16.8391 -6.1025 -6.1025 -3.7868 -3.7868 -3.6587 -3.6587 -3.6397 -3.6397 -2.2601 -2.2601 -2.2368 -2.2368 -2.2060 -2.2060 -1.8670 -1.8670 -1.8625 -1.8625 -1.5462 -1.5462 -1.4206 -1.4206 -1.4167 -1.4167 -1.3244 -1.3244 -1.3130 -1.3130 -1.2636 -1.2636 -0.8289 -0.8289 -0.8006 -0.8006 -0.7842 -0.7842 5.7700 5.7700 9.0322 9.0322 9.1171 9.1171 9.1254 9.1254 9.1872 9.1872 10.4981 10.4981 10.6312 10.6312 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 0.0000 0.0000 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 0.1633 ( 5882 PWs) bands (ev): -36.3551 -36.3551 -21.6964 -21.6964 -21.6408 -21.6408 -21.3026 -21.3026 -20.8598 -20.8598 -20.8341 -20.8341 -20.6956 -20.6956 -18.9391 -18.9391 -18.9207 -18.9207 -18.2061 -18.2061 -17.7715 -17.7715 -17.3236 -17.3236 -17.3191 -17.3191 -17.0738 -17.0738 -16.7898 -16.7898 -6.1026 -6.1026 -3.8777 -3.8777 -3.6050 -3.6050 -3.5271 -3.5271 -2.3179 -2.3179 -2.1739 -2.1739 -2.1471 -2.1471 -1.9653 -1.9653 -1.8076 -1.8076 -1.5248 -1.5248 -1.4383 -1.4383 -1.4029 -1.4029 -1.3419 -1.3419 -1.3377 -1.3377 -1.3101 -1.3101 -0.8798 -0.8798 -0.8565 -0.8565 -0.7489 -0.7489 5.8320 5.8320 9.0229 9.0229 9.0427 9.0427 9.1267 9.1267 9.1384 9.1384 10.6479 10.6479 10.9682 10.9682 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 0.0000 0.0000 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 0.4082 ( 5847 PWs) bands (ev): -36.3551 -36.3551 -21.7061 -21.7061 -21.6712 -21.6712 -21.3280 -21.3280 -20.8008 -20.8008 -20.7778 -20.7778 -20.6955 -20.6955 -18.9435 -18.9435 -18.9299 -18.9299 -18.2060 -18.2060 -17.8188 -17.8188 -17.6137 -17.6137 -17.2408 -17.2408 -16.8994 -16.8994 -16.7378 -16.7378 -5.9979 -5.9979 -3.8751 -3.8751 -3.6808 -3.6808 -3.6119 -3.6119 -2.2599 -2.2599 -2.0060 -2.0060 -1.9760 -1.9760 -1.8457 -1.8457 -1.7921 -1.7921 -1.7307 -1.7307 -1.5875 -1.5875 -1.4443 -1.4443 -1.3863 -1.3863 -1.3207 -1.3207 -1.2635 -1.2635 -1.0019 -1.0019 -0.9770 -0.9770 -0.8014 -0.8014 6.2960 6.2960 8.8786 8.8786 9.0030 9.0030 9.1528 9.1528 9.1731 9.1731 10.1682 10.1682 10.5476 10.5476 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 0.0000 0.0000 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 0.2309-0.5715 ( 5853 PWs) bands (ev): -36.3551 -36.3551 -21.7149 -21.7149 -21.6919 -21.6919 -21.3444 -21.3444 -20.7930 -20.7930 -20.7087 -20.7087 -20.6841 -20.6841 -18.9495 -18.9495 -18.9365 -18.9365 -18.2060 -18.2060 -17.8797 -17.8797 -17.7007 -17.7007 -17.2446 -17.2446 -16.8357 -16.8357 -16.6757 -16.6757 -5.9221 -5.9221 -3.9253 -3.9253 -3.7842 -3.7842 -3.6160 -3.6160 -2.0936 -2.0936 -2.0592 -2.0592 -1.9512 -1.9512 -1.8646 -1.8646 -1.6843 -1.6843 -1.6705 -1.6705 -1.6497 -1.6497 -1.5894 -1.5894 -1.3771 -1.3771 -1.3513 -1.3513 -1.2211 -1.2211 -1.0229 -1.0229 -0.9535 -0.9535 -0.8963 -0.8963 6.5726 6.5726 8.8381 8.8381 9.0878 9.0878 9.1132 9.1132 9.1854 9.1854 9.7131 9.7131 10.2588 10.2588 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 0.0000 0.0000 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 0.2309-0.3266 ( 5859 PWs) bands (ev): -36.3551 -36.3551 -21.7152 -21.7152 -21.6721 -21.6721 -21.3320 -21.3320 -20.8496 -20.8496 -20.7101 -20.7101 -20.6829 -20.6829 -18.9494 -18.9494 -18.9294 -18.9294 -18.2060 -18.2060 -17.8718 -17.8718 -17.6143 -17.6143 -17.2188 -17.2188 -16.9311 -16.9311 -16.6837 -16.6837 -5.9889 -5.9889 -3.9253 -3.9253 -3.7968 -3.7968 -3.5396 -3.5396 -2.2098 -2.2098 -2.1392 -2.1392 -2.0551 -2.0551 -1.8753 -1.8753 -1.7488 -1.7488 -1.7033 -1.7033 -1.4435 -1.4435 -1.4254 -1.4254 -1.3865 -1.3865 -1.3737 -1.3737 -1.2380 -1.2380 -0.9141 -0.9141 -0.8870 -0.8870 -0.8372 -0.8372 6.1935 6.1935 8.9618 8.9618 9.0089 9.0089 9.1179 9.1179 9.1552 9.1552 10.2403 10.2403 10.3934 10.3934 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 0.0000 0.0000 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 0.4619-0.1633 ( 5840 PWs) bands (ev): -36.3551 -36.3551 -21.7167 -21.7167 -21.7134 -21.7134 -21.3714 -21.3714 -20.7243 -20.7243 -20.6901 -20.6901 -20.6780 -20.6780 -18.9526 -18.9526 -18.9457 -18.9457 -18.2060 -18.2060 -17.9169 -17.9169 -17.7921 -17.7921 -17.2612 -17.2612 -16.7478 -16.7478 -16.6421 -16.6421 -5.8803 -5.8803 -3.9687 -3.9687 -3.8195 -3.8195 -3.7651 -3.7651 -2.1186 -2.1186 -2.0441 -2.0441 -2.0176 -2.0176 -1.8417 -1.8417 -1.7373 -1.7373 -1.7364 -1.7364 -1.5582 -1.5582 -1.5566 -1.5566 -1.3101 -1.3101 -1.2911 -1.2911 -1.1881 -1.1881 -0.9339 -0.9339 -0.9053 -0.9053 -0.8705 -0.8705 6.4939 6.4939 8.7623 8.7623 9.0262 9.0262 9.1478 9.1478 9.1533 9.1533 10.0660 10.0660 10.2187 10.2187 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 0.0000 0.0000 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 0.0816 ( 5847 PWs) bands (ev): -36.3551 -36.3551 -21.7061 -21.7061 -21.6712 -21.6712 -21.3280 -21.3280 -20.8008 -20.8008 -20.7778 -20.7778 -20.6955 -20.6955 -18.9435 -18.9435 -18.9299 -18.9299 -18.2060 -18.2060 -17.8188 -17.8188 -17.6137 -17.6137 -17.2408 -17.2408 -16.8994 -16.8994 -16.7378 -16.7378 -5.9979 -5.9979 -3.8751 -3.8751 -3.6808 -3.6808 -3.6119 -3.6119 -2.2599 -2.2599 -2.0060 -2.0060 -1.9760 -1.9760 -1.8457 -1.8457 -1.7921 -1.7921 -1.7307 -1.7307 -1.5875 -1.5875 -1.4443 -1.4443 -1.3863 -1.3863 -1.3207 -1.3207 -1.2635 -1.2635 -1.0019 -1.0019 -0.9770 -0.9770 -0.8014 -0.8014 6.2960 6.2960 8.8786 8.8786 9.0030 9.0030 9.1528 9.1528 9.1731 9.1731 10.1682 10.1682 10.5476 10.5476 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 0.0000 0.0000 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 0.3266 ( 5834 PWs) bands (ev): -36.3551 -36.3551 -21.6739 -21.6739 -21.6396 -21.6396 -21.2677 -21.2677 -20.8623 -20.8623 -20.8372 -20.8372 -20.7914 -20.7914 -18.9288 -18.9288 -18.9205 -18.9205 -18.2059 -18.2059 -17.6034 -17.6034 -17.3230 -17.3230 -17.3222 -17.3222 -17.0722 -17.0722 -16.9343 -16.9343 -6.1024 -6.1024 -3.6541 -3.6541 -3.5294 -3.5294 -3.4777 -3.4777 -2.3383 -2.3383 -1.9793 -1.9793 -1.9674 -1.9674 -1.8434 -1.8434 -1.8158 -1.8158 -1.7626 -1.7626 -1.5513 -1.5513 -1.5138 -1.5138 -1.3863 -1.3863 -1.3483 -1.3483 -1.3222 -1.3222 -1.1642 -1.1642 -1.1437 -1.1437 -0.7521 -0.7521 6.2349 6.2349 8.9257 8.9257 8.9939 8.9939 9.2110 9.2110 9.2217 9.2217 10.8108 10.8108 11.0025 11.0026 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 0.0000 0.0000 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 0.4619-0.6532 ( 5834 PWs) bands (ev): -36.3550 -36.3550 -21.6708 -21.6708 -21.6644 -21.6644 -21.2796 -21.2796 -20.8553 -20.8553 -20.7993 -20.7993 -20.7781 -20.7781 -18.9301 -18.9301 -18.9254 -18.9254 -18.2059 -18.2059 -17.6616 -17.6616 -17.4839 -17.4839 -17.2421 -17.2421 -17.0138 -17.0138 -16.8698 -16.8698 -6.0612 -6.0612 -3.7055 -3.7055 -3.5981 -3.5981 -3.4532 -3.4532 -2.2709 -2.2709 -2.0538 -2.0538 -1.9260 -1.9260 -1.8309 -1.8309 -1.7908 -1.7908 -1.6047 -1.6047 -1.5810 -1.5810 -1.5539 -1.5539 -1.4441 -1.4441 -1.4317 -1.4317 -1.2957 -1.2957 -1.1801 -1.1801 -1.1132 -1.1132 -0.8039 -0.8039 6.3805 6.3805 8.9388 8.9388 9.0971 9.0971 9.2253 9.2253 9.3940 9.3940 9.8581 9.8581 10.5045 10.5045 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 0.0000 0.0000 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 0.4619-0.4082 ( 5853 PWs) bands (ev): -36.3551 -36.3551 -21.7149 -21.7149 -21.6919 -21.6919 -21.3444 -21.3444 -20.7930 -20.7930 -20.7087 -20.7087 -20.6841 -20.6841 -18.9495 -18.9495 -18.9365 -18.9365 -18.2060 -18.2060 -17.8797 -17.8797 -17.7007 -17.7007 -17.2446 -17.2446 -16.8357 -16.8357 -16.6757 -16.6757 -5.9221 -5.9221 -3.9253 -3.9253 -3.7842 -3.7842 -3.6160 -3.6160 -2.0936 -2.0936 -2.0592 -2.0592 -1.9512 -1.9512 -1.8646 -1.8646 -1.6843 -1.6843 -1.6705 -1.6705 -1.6497 -1.6497 -1.5894 -1.5894 -1.3771 -1.3771 -1.3513 -1.3513 -1.2211 -1.2211 -1.0229 -1.0229 -0.9535 -0.9535 -0.8963 -0.8963 6.5726 6.5726 8.8381 8.8381 9.0878 9.0878 9.1132 9.1132 9.1854 9.1854 9.7131 9.7131 10.2588 10.2588 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 0.0000 0.0000 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 0.3464-0.2449 ( 5847 PWs) bands (ev): -36.3551 -36.3551 -21.7061 -21.7061 -21.6712 -21.6712 -21.3280 -21.3280 -20.8008 -20.8008 -20.7778 -20.7778 -20.6955 -20.6955 -18.9435 -18.9435 -18.9299 -18.9299 -18.2060 -18.2060 -17.8188 -17.8188 -17.6137 -17.6137 -17.2408 -17.2408 -16.8994 -16.8994 -16.7378 -16.7378 -5.9979 -5.9979 -3.8751 -3.8751 -3.6808 -3.6808 -3.6119 -3.6119 -2.2599 -2.2599 -2.0060 -2.0060 -1.9760 -1.9760 -1.8457 -1.8457 -1.7921 -1.7921 -1.7307 -1.7307 -1.5875 -1.5875 -1.4443 -1.4443 -1.3863 -1.3863 -1.3207 -1.3207 -1.2635 -1.2635 -1.0019 -1.0019 -0.9770 -0.9770 -0.8014 -0.8014 6.2960 6.2960 8.8786 8.8786 9.0030 9.0030 9.1528 9.1528 9.1731 9.1731 10.1682 10.1682 10.5476 10.5476 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 0.0000 0.0000 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 ( 5859 PWs) bands (ev): -36.3551 -36.3551 -21.7152 -21.7152 -21.6721 -21.6721 -21.3320 -21.3320 -20.8496 -20.8496 -20.7101 -20.7101 -20.6829 -20.6829 -18.9494 -18.9494 -18.9294 -18.9294 -18.2060 -18.2060 -17.8718 -17.8718 -17.6143 -17.6143 -17.2188 -17.2188 -16.9311 -16.9311 -16.6837 -16.6837 -5.9889 -5.9889 -3.9253 -3.9253 -3.7968 -3.7968 -3.5396 -3.5396 -2.2098 -2.2098 -2.1392 -2.1392 -2.0551 -2.0551 -1.8753 -1.8753 -1.7488 -1.7488 -1.7033 -1.7033 -1.4435 -1.4435 -1.4254 -1.4254 -1.3865 -1.3865 -1.3737 -1.3737 -1.2380 -1.2380 -0.9141 -0.9141 -0.8870 -0.8870 -0.8372 -0.8372 6.1935 6.1935 8.9618 8.9618 9.0089 9.0089 9.1179 9.1179 9.1552 9.1552 10.2403 10.2403 10.3934 10.3934 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 0.0000 0.0000 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 0.3464-0.7348 ( 5831 PWs) bands (ev): -36.3550 -36.3550 -21.7004 -21.7004 -21.6635 -21.6635 -21.3010 -21.3010 -20.8524 -20.8524 -20.7919 -20.7919 -20.6958 -20.6958 -18.9413 -18.9413 -18.9259 -18.9259 -18.2059 -18.2059 -17.7978 -17.7978 -17.5195 -17.5195 -17.2313 -17.2313 -16.9924 -16.9924 -16.7555 -16.7555 -6.0084 -6.0084 -3.8646 -3.8646 -3.6202 -3.6202 -3.4897 -3.4897 -2.2004 -2.2004 -2.0337 -2.0337 -1.9949 -1.9949 -1.8303 -1.8303 -1.7289 -1.7289 -1.6772 -1.6772 -1.5694 -1.5694 -1.5314 -1.5314 -1.4282 -1.4282 -1.3917 -1.3917 -1.3069 -1.3069 -1.1566 -1.1566 -0.9805 -0.9805 -0.8616 -0.8616 6.4545 6.4545 8.9812 8.9812 9.0072 9.0072 9.2176 9.2176 9.2727 9.2727 9.9582 9.9582 10.1322 10.1322 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 0.0000 0.0000 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 0.0816 ( 5853 PWs) bands (ev): -36.3551 -36.3551 -21.7149 -21.7149 -21.6919 -21.6919 -21.3444 -21.3444 -20.7930 -20.7930 -20.7087 -20.7087 -20.6841 -20.6841 -18.9495 -18.9495 -18.9365 -18.9365 -18.2060 -18.2060 -17.8797 -17.8797 -17.7007 -17.7007 -17.2446 -17.2446 -16.8357 -16.8357 -16.6757 -16.6757 -5.9221 -5.9221 -3.9253 -3.9253 -3.7842 -3.7842 -3.6160 -3.6160 -2.0936 -2.0936 -2.0592 -2.0592 -1.9512 -1.9512 -1.8646 -1.8646 -1.6843 -1.6843 -1.6705 -1.6705 -1.6497 -1.6497 -1.5894 -1.5894 -1.3771 -1.3771 -1.3513 -1.3513 -1.2211 -1.2211 -1.0229 -1.0229 -0.9535 -0.9535 -0.8963 -0.8963 6.5726 6.5726 8.8381 8.8381 9.0878 9.0878 9.1132 9.1132 9.1854 9.1854 9.7131 9.7131 10.2588 10.2588 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 0.0000 0.0000 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 0.5715 ( 5831 PWs) bands (ev): -36.3550 -36.3550 -21.7004 -21.7004 -21.6635 -21.6635 -21.3010 -21.3010 -20.8524 -20.8524 -20.7919 -20.7919 -20.6958 -20.6958 -18.9413 -18.9413 -18.9259 -18.9259 -18.2059 -18.2059 -17.7978 -17.7978 -17.5195 -17.5195 -17.2313 -17.2313 -16.9924 -16.9924 -16.7555 -16.7555 -6.0084 -6.0084 -3.8646 -3.8646 -3.6202 -3.6202 -3.4897 -3.4897 -2.2004 -2.2004 -2.0337 -2.0337 -1.9949 -1.9949 -1.8303 -1.8303 -1.7289 -1.7289 -1.6772 -1.6772 -1.5694 -1.5694 -1.5314 -1.5314 -1.4282 -1.4282 -1.3917 -1.3917 -1.3069 -1.3069 -1.1566 -1.1566 -0.9805 -0.9805 -0.8616 -0.8616 6.4545 6.4545 8.9812 8.9812 9.0072 9.0072 9.2176 9.2176 9.2727 9.2727 9.9582 9.9582 10.1322 10.1322 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 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 5834 PWs) bands (ev): -36.3550 -36.3550 -21.6708 -21.6708 -21.6644 -21.6644 -21.2796 -21.2796 -20.8553 -20.8553 -20.7993 -20.7993 -20.7781 -20.7781 -18.9301 -18.9301 -18.9254 -18.9254 -18.2059 -18.2059 -17.6616 -17.6616 -17.4839 -17.4839 -17.2421 -17.2421 -17.0138 -17.0138 -16.8698 -16.8698 -6.0612 -6.0612 -3.7055 -3.7055 -3.5981 -3.5981 -3.4532 -3.4532 -2.2709 -2.2709 -2.0538 -2.0538 -1.9260 -1.9260 -1.8309 -1.8309 -1.7908 -1.7908 -1.6047 -1.6047 -1.5810 -1.5810 -1.5539 -1.5539 -1.4441 -1.4441 -1.4317 -1.4317 -1.2957 -1.2957 -1.1801 -1.1801 -1.1132 -1.1132 -0.8039 -0.8039 6.3805 6.3805 8.9388 8.9388 9.0971 9.0971 9.2253 9.2253 9.3940 9.3940 9.8581 9.8581 10.5045 10.5045 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 0.0000 0.0000 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 5.1033 ev ! total energy = -531.06882767 Ry Harris-Foulkes estimate = -531.06882767 Ry estimated scf accuracy < 7.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -375.18784141 Ry hartree contribution = 219.50498968 Ry xc contribution = -118.43825255 Ry ewald contribution = -256.94772340 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CaSnF6.save init_run : 1.81s CPU 2.18s WALL ( 1 calls) electrons : 44.28s CPU 45.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 1.50s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 38.20s CPU 39.14s WALL ( 8 calls) sum_band : 5.38s CPU 5.40s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.66s CPU 0.69s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.10s WALL ( 323 calls) cegterg : 37.38s CPU 37.88s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.45s WALL ( 152 calls) addusdens : 0.56s CPU 0.57s WALL ( 8 calls) Called by *egterg: h_psi : 23.46s CPU 23.74s WALL ( 836 calls) s_psi : 1.09s CPU 1.11s WALL ( 836 calls) g_psi : 0.03s CPU 0.05s WALL ( 665 calls) cdiaghg : 10.02s CPU 10.31s WALL ( 817 calls) cegterg:over : 1.43s CPU 1.36s WALL ( 665 calls) cegterg:upda : 1.27s CPU 1.20s WALL ( 665 calls) cegterg:last : 0.34s CPU 0.34s WALL ( 152 calls) cdiaghg:chol : 0.52s CPU 0.61s WALL ( 817 calls) cdiaghg:inve : 0.47s CPU 0.43s WALL ( 817 calls) cdiaghg:para : 0.77s CPU 0.78s WALL ( 1634 calls) Called by h_psi: h_psi:vloc : 21.01s CPU 21.30s WALL ( 836 calls) h_psi:vnl : 2.38s CPU 2.36s WALL ( 836 calls) add_vuspsi : 1.15s CPU 1.13s WALL ( 836 calls) General routines calbec : 1.63s CPU 1.62s WALL ( 988 calls) fft : 0.10s CPU 0.10s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 23.14s CPU 23.46s WALL ( 166280 calls) interpolate : 0.04s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 6.64s CPU 6.81s WALL ( 166611 calls) PWSCF : 49.72s CPU 53.38s WALL This run was terminated on: 16:39:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=