Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 2:51 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 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 77 49 13 2708 1351 203 Max 78 50 14 2712 1359 207 Sum 2791 1765 499 97541 48767 7391 bravais-lattice index = 14 lattice parameter (alat) = 11.3072 a.u. unit-cell volume = 1022.2464 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 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)= 11.307246 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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 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 F 7.00 18.99840 F( 1.00) Ni 10.00 58.69340 Ni( 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 ) ( 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: 97541 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 48767 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 352, 84) NL pseudopotentials 0.50 Mb ( 176, 186) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2709) G-vector shells 0.00 Mb ( 614) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.80 Mb ( 352, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.48 Mb ( 186, 2, 84) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 69.95405, renormalised to 70.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 61.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 10.1 secs total energy = -510.71570362 Ry Harris-Foulkes estimate = -511.96125775 Ry estimated scf accuracy < 1.58795953 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 3.1 total cpu time spent up to now is 15.7 secs total energy = -509.93820622 Ry Harris-Foulkes estimate = -513.60060519 Ry estimated scf accuracy < 11.69747688 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 3.0 total cpu time spent up to now is 20.9 secs total energy = -511.62186627 Ry Harris-Foulkes estimate = -511.71146074 Ry estimated scf accuracy < 0.25005303 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-04, avg # of iterations = 4.6 total cpu time spent up to now is 26.2 secs total energy = -511.65582317 Ry Harris-Foulkes estimate = -511.65928194 Ry estimated scf accuracy < 0.01098491 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 7.9 total cpu time spent up to now is 32.9 secs total energy = -511.65681390 Ry Harris-Foulkes estimate = -511.65746266 Ry estimated scf accuracy < 0.00251292 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 2.9 total cpu time spent up to now is 37.4 secs total energy = -511.65712956 Ry Harris-Foulkes estimate = -511.65713941 Ry estimated scf accuracy < 0.00003949 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-08, avg # of iterations = 4.1 total cpu time spent up to now is 42.8 secs total energy = -511.65714033 Ry Harris-Foulkes estimate = -511.65714166 Ry estimated scf accuracy < 0.00000300 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-09, avg # of iterations = 2.0 total cpu time spent up to now is 47.6 secs total energy = -511.65714058 Ry Harris-Foulkes estimate = -511.65714070 Ry estimated scf accuracy < 0.00000038 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 52.3 secs total energy = -511.65714062 Ry Harris-Foulkes estimate = -511.65714063 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-11, avg # of iterations = 3.0 total cpu time spent up to now is 57.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6081 PWs) bands (ev): -21.4756 -21.4756 -21.3422 -21.3422 -20.1771 -20.1771 -19.3303 -19.3303 -19.3158 -19.3158 -19.3158 -19.3158 -19.2358 -19.2358 -19.2358 -19.2358 -6.3519 -6.3519 -6.0800 -6.0800 -5.5900 -5.5900 -5.5900 -5.5900 -5.2345 -5.2345 -5.2345 -5.2345 -3.4648 -3.4648 -3.4648 -3.4648 -3.2573 -3.2573 -2.6226 -2.6226 -2.5852 -2.5852 -2.5852 -2.5852 -1.8178 -1.8178 -1.7671 -1.7671 -1.7671 -1.7671 0.0022 0.0022 0.0022 0.0022 0.0321 0.0321 0.1450 0.1450 0.2326 0.2326 0.2326 0.2326 0.7808 0.7808 0.8135 0.8135 0.8135 0.8135 1.5173 1.5173 1.5173 1.5173 1.6030 1.6030 4.2308 4.2308 4.2308 4.2308 8.4297 8.4297 10.7885 10.7885 10.7885 10.7885 11.6118 11.6118 11.6118 11.6118 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 0.0000 0.0000 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 ( 6108 PWs) bands (ev): -21.4539 -21.4539 -21.3471 -21.3471 -20.1998 -20.1998 -19.3298 -19.3298 -19.3162 -19.3162 -19.3139 -19.3139 -19.2384 -19.2384 -19.2384 -19.2384 -6.2968 -6.2968 -6.0815 -6.0815 -5.5376 -5.5376 -5.4932 -5.4932 -5.2446 -5.2446 -5.2196 -5.2196 -3.4758 -3.4758 -3.4751 -3.4751 -3.1995 -3.1995 -2.6946 -2.6946 -2.6391 -2.6391 -2.6216 -2.6216 -1.8617 -1.8617 -1.7722 -1.7722 -1.7473 -1.7473 -0.0264 -0.0264 -0.0139 -0.0139 0.0333 0.0333 0.0601 0.0601 0.1729 0.1729 0.2205 0.2205 0.7548 0.7548 0.7857 0.7857 0.7916 0.7916 1.4874 1.4874 1.5142 1.5142 1.5973 1.5973 4.2031 4.2031 4.2031 4.2031 8.8513 8.8513 11.0450 11.0450 11.0488 11.0488 11.4571 11.4571 11.8752 11.8757 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 0.0000 0.0000 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 ( 6113 PWs) bands (ev): -21.4068 -21.4068 -21.3658 -21.3658 -20.2375 -20.2375 -19.3302 -19.3302 -19.3157 -19.3157 -19.3105 -19.3105 -19.2429 -19.2429 -19.2429 -19.2429 -6.1878 -6.1878 -6.1022 -6.1022 -5.4261 -5.4261 -5.3012 -5.3012 -5.2851 -5.2851 -5.2093 -5.2093 -3.4941 -3.4941 -3.4937 -3.4937 -3.1114 -3.1114 -2.8638 -2.8638 -2.6842 -2.6842 -2.6815 -2.6815 -1.9804 -1.9804 -1.7369 -1.7369 -1.7158 -1.7158 -0.1360 -0.1360 -0.0704 -0.0704 -0.0582 -0.0582 0.0591 0.0591 0.1458 0.1458 0.2052 0.2052 0.7074 0.7074 0.7359 0.7359 0.7559 0.7559 1.4347 1.4347 1.5099 1.5099 1.5924 1.5924 4.1600 4.1600 4.1601 4.1601 9.8183 9.8183 11.0106 11.0106 11.6792 11.6792 11.6893 11.6894 12.3452 12.3473 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 0.0000 0.0000 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 ( 6108 PWs) bands (ev): -21.4539 -21.4539 -21.3471 -21.3471 -20.1998 -20.1998 -19.3298 -19.3298 -19.3162 -19.3162 -19.3139 -19.3139 -19.2384 -19.2384 -19.2384 -19.2384 -6.2968 -6.2968 -6.0815 -6.0815 -5.5376 -5.5376 -5.4932 -5.4932 -5.2446 -5.2446 -5.2196 -5.2196 -3.4758 -3.4758 -3.4751 -3.4751 -3.1995 -3.1995 -2.6946 -2.6946 -2.6391 -2.6391 -2.6216 -2.6216 -1.8617 -1.8617 -1.7722 -1.7722 -1.7473 -1.7473 -0.0264 -0.0264 -0.0139 -0.0139 0.0333 0.0333 0.0601 0.0601 0.1729 0.1729 0.2205 0.2205 0.7548 0.7548 0.7857 0.7857 0.7916 0.7916 1.4874 1.4874 1.5142 1.5142 1.5973 1.5973 4.2031 4.2031 4.2031 4.2031 8.8513 8.8513 11.0450 11.0450 11.0488 11.0488 11.4571 11.4571 11.8747 11.8767 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 0.0000 0.0000 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 ( 6090 PWs) bands (ev): -21.4476 -21.4476 -21.3474 -21.3474 -20.2076 -20.2076 -19.3304 -19.3304 -19.3181 -19.3181 -19.3109 -19.3109 -19.2437 -19.2437 -19.2348 -19.2348 -6.2810 -6.2810 -6.0802 -6.0802 -5.5234 -5.5234 -5.4589 -5.4589 -5.2474 -5.2474 -5.2107 -5.2107 -3.4951 -3.4951 -3.4639 -3.4639 -3.1787 -3.1787 -2.7059 -2.7059 -2.6550 -2.6550 -2.6516 -2.6516 -1.8238 -1.8238 -1.7908 -1.7908 -1.7748 -1.7748 -0.0362 -0.0362 -0.0037 -0.0037 0.0183 0.0183 0.0405 0.0405 0.1647 0.1647 0.1975 0.1975 0.7392 0.7392 0.7662 0.7662 0.8027 0.8027 1.4686 1.4686 1.5172 1.5172 1.6004 1.6004 4.1473 4.1473 4.2334 4.2334 8.9817 8.9817 11.0139 11.0139 11.1169 11.1169 11.5410 11.5410 11.9877 11.9877 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 0.0000 0.0000 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 ( 6139 PWs) bands (ev): -21.4120 -21.4120 -21.3577 -21.3577 -20.2411 -20.2411 -19.3308 -19.3308 -19.3186 -19.3186 -19.3076 -19.3076 -19.2487 -19.2487 -19.2370 -19.2370 -6.1967 -6.1967 -6.0877 -6.0877 -5.4347 -5.4347 -5.3017 -5.3017 -5.2673 -5.2673 -5.1942 -5.1942 -3.5180 -3.5180 -3.4753 -3.4753 -3.0950 -3.0950 -2.8433 -2.8433 -2.7243 -2.7243 -2.6973 -2.6973 -1.9022 -1.9022 -1.7900 -1.7900 -1.7387 -1.7387 -0.0937 -0.0937 -0.0762 -0.0762 -0.0248 -0.0248 0.0244 0.0244 0.1174 0.1174 0.1694 0.1694 0.6967 0.6967 0.7238 0.7238 0.7762 0.7762 1.4316 1.4316 1.5066 1.5066 1.5959 1.5959 4.0874 4.0874 4.2071 4.2071 9.7535 9.7535 11.1230 11.1230 11.4034 11.4034 11.8262 11.8262 12.1189 12.1189 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 0.0000 0.0000 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 ( 6097 PWs) bands (ev): -21.3852 -21.3852 -21.3746 -21.3746 -20.2542 -20.2542 -19.3303 -19.3303 -19.3161 -19.3161 -19.3103 -19.3103 -19.2454 -19.2454 -19.2422 -19.2422 -6.1435 -6.1435 -6.1098 -6.1098 -5.3695 -5.3695 -5.3035 -5.3035 -5.2310 -5.2310 -5.1956 -5.1956 -3.5146 -3.5146 -3.4934 -3.4934 -3.0683 -3.0683 -2.8871 -2.8871 -2.7686 -2.7686 -2.7092 -2.7092 -1.9436 -1.9436 -1.7678 -1.7678 -1.7347 -1.7347 -0.1166 -0.1166 -0.0720 -0.0720 -0.0587 -0.0587 0.0319 0.0319 0.0654 0.0654 0.1672 0.1672 0.6904 0.6904 0.7208 0.7208 0.7425 0.7425 1.4374 1.4374 1.4914 1.4914 1.5875 1.5875 4.1054 4.1054 4.1618 4.1618 10.3060 10.3060 10.9896 10.9896 11.5304 11.5304 12.0338 12.0338 12.2444 12.2444 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 0.0000 0.0000 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 ( 6093 PWs) bands (ev): -21.4248 -21.4248 -21.3549 -21.3549 -20.2280 -20.2280 -19.3296 -19.3296 -19.3170 -19.3170 -19.3115 -19.3115 -19.2432 -19.2432 -19.2394 -19.2394 -6.2266 -6.2266 -6.0862 -6.0862 -5.4635 -5.4635 -5.3680 -5.3680 -5.2604 -5.2604 -5.2032 -5.2032 -3.4926 -3.4926 -3.4871 -3.4871 -3.1277 -3.1277 -2.7906 -2.7906 -2.7088 -2.7088 -2.6666 -2.6666 -1.8897 -1.8897 -1.8072 -1.8072 -1.7184 -1.7184 -0.0663 -0.0663 -0.0307 -0.0307 -0.0140 -0.0140 0.0225 0.0225 0.1131 0.1131 0.1902 0.1902 0.7219 0.7219 0.7519 0.7519 0.7655 0.7655 1.4620 1.4620 1.5020 1.5020 1.5906 1.5906 4.1587 4.1587 4.1757 4.1757 9.4528 9.4528 11.1601 11.1601 11.5453 11.5453 11.5854 11.5854 11.8950 11.8950 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 0.0000 0.0000 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 ( 6113 PWs) bands (ev): -21.4068 -21.4068 -21.3658 -21.3658 -20.2375 -20.2375 -19.3302 -19.3302 -19.3157 -19.3157 -19.3105 -19.3105 -19.2429 -19.2429 -19.2429 -19.2429 -6.1878 -6.1878 -6.1022 -6.1022 -5.4261 -5.4261 -5.3012 -5.3012 -5.2851 -5.2851 -5.2093 -5.2093 -3.4941 -3.4941 -3.4937 -3.4937 -3.1114 -3.1114 -2.8638 -2.8638 -2.6842 -2.6842 -2.6815 -2.6815 -1.9804 -1.9804 -1.7369 -1.7369 -1.7158 -1.7158 -0.1360 -0.1360 -0.0704 -0.0704 -0.0582 -0.0582 0.0591 0.0591 0.1458 0.1458 0.2052 0.2052 0.7074 0.7074 0.7359 0.7359 0.7559 0.7559 1.4347 1.4347 1.5099 1.5099 1.5924 1.5924 4.1600 4.1600 4.1601 4.1601 9.8183 9.8183 11.0106 11.0106 11.6792 11.6792 11.6893 11.6894 12.3455 12.3475 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 0.0000 0.0000 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 ( 6139 PWs) bands (ev): -21.4120 -21.4120 -21.3577 -21.3577 -20.2411 -20.2411 -19.3308 -19.3308 -19.3186 -19.3186 -19.3076 -19.3076 -19.2487 -19.2487 -19.2370 -19.2370 -6.1967 -6.1967 -6.0877 -6.0877 -5.4347 -5.4347 -5.3017 -5.3017 -5.2673 -5.2673 -5.1942 -5.1942 -3.5180 -3.5180 -3.4753 -3.4753 -3.0950 -3.0950 -2.8433 -2.8433 -2.7243 -2.7243 -2.6973 -2.6973 -1.9022 -1.9022 -1.7900 -1.7900 -1.7387 -1.7387 -0.0937 -0.0937 -0.0762 -0.0762 -0.0248 -0.0248 0.0244 0.0244 0.1174 0.1174 0.1694 0.1694 0.6967 0.6967 0.7238 0.7238 0.7762 0.7762 1.4316 1.4316 1.5066 1.5066 1.5959 1.5959 4.0874 4.0874 4.2071 4.2071 9.7535 9.7535 11.1230 11.1230 11.4034 11.4034 11.8262 11.8262 12.1189 12.1191 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 0.0000 0.0000 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 ( 6150 PWs) bands (ev): -21.3991 -21.3991 -21.3560 -21.3560 -20.2600 -20.2600 -19.3327 -19.3327 -19.3217 -19.3217 -19.3002 -19.3002 -19.2573 -19.2573 -19.2332 -19.2332 -6.1663 -6.1663 -6.0810 -6.0810 -5.4074 -5.4074 -5.2674 -5.2674 -5.2056 -5.2056 -5.1726 -5.1726 -3.5492 -3.5492 -3.4625 -3.4625 -3.0446 -3.0446 -2.9213 -2.9213 -2.7729 -2.7729 -2.7176 -2.7176 -1.8449 -1.8449 -1.8364 -1.8364 -1.7712 -1.7712 -0.1804 -0.1804 -0.1050 -0.1050 -0.0102 -0.0102 0.0093 0.0093 0.1268 0.1268 0.1458 0.1458 0.6585 0.6585 0.6848 0.6848 0.7943 0.7943 1.3764 1.3764 1.5184 1.5184 1.6091 1.6091 3.9886 3.9886 4.2373 4.2373 10.1446 10.1446 10.9291 10.9291 11.4094 11.4094 11.7905 11.7905 12.3302 12.3302 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 0.0000 0.0000 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 ( 6090 PWs) bands (ev): -21.3843 -21.3843 -21.3644 -21.3644 -20.2683 -20.2683 -19.3323 -19.3323 -19.3207 -19.3207 -19.3026 -19.3026 -19.2545 -19.2545 -19.2360 -19.2360 -6.1354 -6.1354 -6.0911 -6.0911 -5.3630 -5.3630 -5.2864 -5.2864 -5.1905 -5.1905 -5.1511 -5.1511 -3.5480 -3.5480 -3.4746 -3.4746 -3.0250 -3.0250 -2.9301 -2.9301 -2.8169 -2.8169 -2.7365 -2.7365 -1.8694 -1.8694 -1.8088 -1.8088 -1.7809 -1.7809 -0.1547 -0.1547 -0.0963 -0.0963 -0.0313 -0.0313 0.0058 0.0058 0.0597 0.0597 0.1394 0.1394 0.6574 0.6574 0.6839 0.6839 0.7725 0.7725 1.3934 1.3934 1.5031 1.5031 1.5993 1.5993 4.0006 4.0006 4.2093 4.2093 10.7355 10.7355 10.7499 10.7499 11.4610 11.4610 11.6638 11.6638 12.4117 12.4117 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 0.0000 0.0000 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 ( 6097 PWs) bands (ev): -21.3852 -21.3852 -21.3746 -21.3746 -20.2542 -20.2542 -19.3303 -19.3303 -19.3161 -19.3161 -19.3103 -19.3103 -19.2454 -19.2454 -19.2422 -19.2422 -6.1435 -6.1435 -6.1098 -6.1098 -5.3695 -5.3695 -5.3035 -5.3035 -5.2310 -5.2310 -5.1956 -5.1956 -3.5146 -3.5146 -3.4934 -3.4934 -3.0683 -3.0683 -2.8871 -2.8871 -2.7686 -2.7686 -2.7092 -2.7092 -1.9436 -1.9436 -1.7678 -1.7678 -1.7347 -1.7347 -0.1166 -0.1166 -0.0720 -0.0720 -0.0587 -0.0587 0.0319 0.0319 0.0654 0.0654 0.1672 0.1672 0.6904 0.6904 0.7208 0.7208 0.7425 0.7425 1.4374 1.4374 1.4914 1.4914 1.5875 1.5875 4.1054 4.1054 4.1618 4.1618 10.3060 10.3060 10.9896 10.9896 11.5304 11.5304 12.0338 12.0338 12.2444 12.2444 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 0.0000 0.0000 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 ( 6139 PWs) bands (ev): -21.4120 -21.4120 -21.3577 -21.3577 -20.2411 -20.2411 -19.3308 -19.3308 -19.3186 -19.3186 -19.3076 -19.3076 -19.2487 -19.2487 -19.2370 -19.2370 -6.1967 -6.1967 -6.0877 -6.0877 -5.4347 -5.4347 -5.3017 -5.3017 -5.2673 -5.2673 -5.1942 -5.1942 -3.5180 -3.5180 -3.4753 -3.4753 -3.0950 -3.0950 -2.8433 -2.8433 -2.7243 -2.7243 -2.6973 -2.6973 -1.9022 -1.9022 -1.7900 -1.7900 -1.7387 -1.7387 -0.0937 -0.0937 -0.0762 -0.0762 -0.0248 -0.0248 0.0244 0.0244 0.1174 0.1174 0.1694 0.1694 0.6967 0.6967 0.7238 0.7238 0.7762 0.7762 1.4316 1.4316 1.5066 1.5066 1.5959 1.5959 4.0874 4.0874 4.2071 4.2071 9.7535 9.7535 11.1230 11.1230 11.4034 11.4034 11.8262 11.8262 12.1189 12.1190 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 0.0000 0.0000 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 ( 6093 PWs) bands (ev): -21.4248 -21.4248 -21.3549 -21.3549 -20.2280 -20.2280 -19.3296 -19.3296 -19.3170 -19.3170 -19.3115 -19.3115 -19.2432 -19.2432 -19.2394 -19.2394 -6.2266 -6.2266 -6.0862 -6.0862 -5.4635 -5.4635 -5.3680 -5.3680 -5.2604 -5.2604 -5.2032 -5.2032 -3.4926 -3.4926 -3.4871 -3.4871 -3.1277 -3.1277 -2.7906 -2.7906 -2.7088 -2.7088 -2.6666 -2.6666 -1.8897 -1.8897 -1.8072 -1.8072 -1.7184 -1.7184 -0.0663 -0.0663 -0.0307 -0.0307 -0.0140 -0.0140 0.0225 0.0225 0.1131 0.1131 0.1902 0.1902 0.7219 0.7219 0.7519 0.7519 0.7655 0.7655 1.4620 1.4620 1.5020 1.5020 1.5906 1.5906 4.1587 4.1587 4.1757 4.1757 9.4528 9.4528 11.1601 11.1601 11.5454 11.5454 11.5854 11.5855 11.8950 11.8950 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 0.0000 0.0000 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 ( 6080 PWs) bands (ev): -21.3860 -21.3860 -21.3669 -21.3669 -20.2629 -20.2629 -19.3323 -19.3323 -19.3170 -19.3170 -19.3074 -19.3074 -19.2498 -19.2498 -19.2388 -19.2388 -6.1404 -6.1404 -6.0956 -6.0956 -5.3637 -5.3637 -5.2914 -5.2914 -5.2111 -5.2111 -5.1686 -5.1686 -3.5347 -3.5347 -3.4832 -3.4832 -3.0383 -3.0383 -2.8919 -2.8919 -2.8181 -2.8181 -2.7329 -2.7329 -1.8730 -1.8730 -1.8179 -1.8179 -1.7611 -1.7611 -0.0985 -0.0985 -0.0780 -0.0780 -0.0399 -0.0399 0.0040 0.0040 0.0290 0.0290 0.1388 0.1388 0.6662 0.6662 0.7129 0.7129 0.7523 0.7523 1.4274 1.4274 1.4856 1.4856 1.5926 1.5926 4.0451 4.0451 4.1869 4.1869 10.4455 10.4455 11.0825 11.0825 11.4015 11.4016 11.7983 11.7983 12.4202 12.4204 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 0.0000 0.0000 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 ( 6097 PWs) bands (ev): -21.3852 -21.3852 -21.3746 -21.3746 -20.2542 -20.2542 -19.3303 -19.3303 -19.3161 -19.3161 -19.3103 -19.3103 -19.2454 -19.2454 -19.2422 -19.2422 -6.1435 -6.1435 -6.1098 -6.1098 -5.3695 -5.3695 -5.3035 -5.3035 -5.2310 -5.2310 -5.1956 -5.1956 -3.5146 -3.5146 -3.4934 -3.4934 -3.0683 -3.0683 -2.8871 -2.8871 -2.7686 -2.7686 -2.7092 -2.7092 -1.9436 -1.9436 -1.7678 -1.7678 -1.7347 -1.7347 -0.1166 -0.1166 -0.0720 -0.0720 -0.0587 -0.0587 0.0319 0.0319 0.0654 0.0654 0.1672 0.1672 0.6904 0.6904 0.7208 0.7208 0.7425 0.7425 1.4374 1.4374 1.4914 1.4914 1.5875 1.5875 4.1054 4.1054 4.1618 4.1618 10.3060 10.3060 10.9896 10.9896 11.5304 11.5304 12.0338 12.0338 12.2444 12.2444 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 0.0000 0.0000 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 ( 6080 PWs) bands (ev): -21.3860 -21.3860 -21.3669 -21.3669 -20.2629 -20.2629 -19.3323 -19.3323 -19.3170 -19.3170 -19.3074 -19.3074 -19.2498 -19.2498 -19.2388 -19.2388 -6.1404 -6.1404 -6.0956 -6.0956 -5.3637 -5.3637 -5.2914 -5.2914 -5.2111 -5.2111 -5.1686 -5.1686 -3.5347 -3.5347 -3.4832 -3.4832 -3.0383 -3.0383 -2.8919 -2.8919 -2.8181 -2.8181 -2.7329 -2.7329 -1.8730 -1.8730 -1.8179 -1.8179 -1.7611 -1.7611 -0.0985 -0.0985 -0.0780 -0.0780 -0.0399 -0.0399 0.0040 0.0040 0.0290 0.0290 0.1388 0.1388 0.6662 0.6662 0.7129 0.7129 0.7523 0.7523 1.4274 1.4274 1.4856 1.4856 1.5926 1.5926 4.0451 4.0451 4.1869 4.1869 10.4455 10.4455 11.0825 11.0825 11.4015 11.4016 11.7983 11.7983 12.4198 12.4207 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 0.0000 0.0000 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 ( 6090 PWs) bands (ev): -21.3843 -21.3843 -21.3644 -21.3644 -20.2683 -20.2683 -19.3323 -19.3323 -19.3207 -19.3207 -19.3026 -19.3026 -19.2545 -19.2545 -19.2360 -19.2360 -6.1354 -6.1354 -6.0911 -6.0911 -5.3630 -5.3630 -5.2864 -5.2864 -5.1905 -5.1905 -5.1511 -5.1511 -3.5480 -3.5480 -3.4746 -3.4746 -3.0250 -3.0250 -2.9301 -2.9301 -2.8169 -2.8169 -2.7365 -2.7365 -1.8694 -1.8694 -1.8088 -1.8088 -1.7809 -1.7809 -0.1547 -0.1547 -0.0963 -0.0963 -0.0313 -0.0313 0.0058 0.0058 0.0597 0.0597 0.1394 0.1394 0.6574 0.6574 0.6839 0.6839 0.7725 0.7725 1.3934 1.3934 1.5031 1.5031 1.5993 1.5993 4.0006 4.0006 4.2093 4.2093 10.7355 10.7355 10.7499 10.7499 11.4610 11.4610 11.6638 11.6639 12.4117 12.4117 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 0.0000 0.0000 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 2.8993 ev ! total energy = -511.65714063 Ry Harris-Foulkes estimate = -511.65714063 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -324.88629423 Ry hartree contribution = 205.55074767 Ry xc contribution = -138.16508586 Ry ewald contribution = -254.15650821 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Rb2NiF6.save init_run : 1.88s CPU 2.00s WALL ( 1 calls) electrons : 52.15s CPU 53.25s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.59s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 43.67s CPU 44.59s WALL ( 10 calls) sum_band : 7.46s CPU 7.53s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 0.91s CPU 0.96s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.14s WALL ( 399 calls) cegterg : 42.24s CPU 42.82s WALL ( 190 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.79s WALL ( 190 calls) addusdens : 0.74s CPU 0.74s WALL ( 10 calls) Called by *egterg: h_psi : 27.89s CPU 28.18s WALL ( 957 calls) s_psi : 1.59s CPU 1.53s WALL ( 957 calls) g_psi : 0.03s CPU 0.05s WALL ( 748 calls) cdiaghg : 9.84s CPU 10.01s WALL ( 938 calls) cegterg:over : 1.41s CPU 1.43s WALL ( 748 calls) cegterg:upda : 1.18s CPU 1.25s WALL ( 748 calls) cegterg:last : 0.40s CPU 0.43s WALL ( 190 calls) cdiaghg:chol : 0.55s CPU 0.59s WALL ( 938 calls) cdiaghg:inve : 0.41s CPU 0.40s WALL ( 938 calls) cdiaghg:para : 0.69s CPU 0.70s WALL ( 1876 calls) Called by h_psi: h_psi:vloc : 24.46s CPU 24.73s WALL ( 957 calls) h_psi:vnl : 3.30s CPU 3.35s WALL ( 957 calls) add_vuspsi : 1.67s CPU 1.69s WALL ( 957 calls) General routines calbec : 2.28s CPU 2.28s WALL ( 1147 calls) fft : 0.13s CPU 0.13s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 27.36s CPU 27.62s WALL ( 195548 calls) interpolate : 0.07s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 8.10s CPU 8.09s WALL ( 195957 calls) PWSCF : 0m57.75s CPU 1m 0.48s WALL This run was terminated on: 18: 3:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=