Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:28:13 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 29 8 2723 1195 178 Max 53 30 9 2728 1226 183 Sum 3613 2093 593 196277 86913 12953 bravais-lattice index = 14 lattice parameter (alat) = 11.8580 a.u. unit-cell volume = 1995.2371 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.858031 celldm(2)= 1.000000 celldm(3)= 1.196622 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 1.196622 ) 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 0.835686 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 O 6.00 15.99940 O( 1.00) Ni 10.00 58.69340 Ni( 1.00) Rb 9.00 85.46780 Rb( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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 [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] 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 inv. 180 deg rotation - cart. axis [1,-1,0] 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2785620), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.2785620), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.2785620), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.2500000 0.2785620), wk = 0.0833333 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.2785620), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.2785620), wk = 0.0416667 k( 13) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( -0.2500000 0.2500000 -0.2785620), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 13) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( -0.2500000 0.2500000 -0.3333333), wk = 0.0833333 Dense grid: 196277 G-vectors FFT dimensions: ( 72, 72, 81) Smooth grid: 86913 G-vectors FFT dimensions: ( 54, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 306, 118) NL pseudopotentials 0.77 Mb ( 153, 328) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2728) G-vector shells 0.01 Mb ( 1363) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.20 Mb ( 306, 472) Each subspace H/S matrix 0.09 Mb ( 78, 78) Each matrix 1.18 Mb ( 328, 2, 118) 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 97.86240, renormalised to 98.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 69.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 16.3 secs total energy = -683.80337167 Ry Harris-Foulkes estimate = -687.04215599 Ry estimated scf accuracy < 4.01077730 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 6.1 total cpu time spent up to now is 31.1 secs total energy = -676.81456570 Ry Harris-Foulkes estimate = -690.93659040 Ry estimated scf accuracy < 65.71315664 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 4.2 total cpu time spent up to now is 42.5 secs total energy = -685.39361853 Ry Harris-Foulkes estimate = -688.36396102 Ry estimated scf accuracy < 12.09120898 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 3.2 total cpu time spent up to now is 50.9 secs total energy = -686.29262980 Ry Harris-Foulkes estimate = -686.33217764 Ry estimated scf accuracy < 1.50106509 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 2.2 total cpu time spent up to now is 57.8 secs total energy = -686.26009213 Ry Harris-Foulkes estimate = -686.36032675 Ry estimated scf accuracy < 1.96668514 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 63.9 secs total energy = -686.19647238 Ry Harris-Foulkes estimate = -686.27072594 Ry estimated scf accuracy < 0.91416807 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-04, avg # of iterations = 1.1 total cpu time spent up to now is 70.2 secs total energy = -686.08345227 Ry Harris-Foulkes estimate = -686.21074682 Ry estimated scf accuracy < 0.64985532 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-04, avg # of iterations = 1.7 total cpu time spent up to now is 76.5 secs total energy = -686.10005833 Ry Harris-Foulkes estimate = -686.13043643 Ry estimated scf accuracy < 0.93888699 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 82.6 secs total energy = -686.11033580 Ry Harris-Foulkes estimate = -686.12283360 Ry estimated scf accuracy < 0.82096916 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 88.8 secs total energy = -686.11403154 Ry Harris-Foulkes estimate = -686.11898644 Ry estimated scf accuracy < 0.06441718 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 5.4 total cpu time spent up to now is 98.4 secs total energy = -686.12059554 Ry Harris-Foulkes estimate = -686.12735700 Ry estimated scf accuracy < 0.82357833 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 1.1 total cpu time spent up to now is 104.7 secs total energy = -686.11662458 Ry Harris-Foulkes estimate = -686.12209710 Ry estimated scf accuracy < 0.23419304 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 1.0 total cpu time spent up to now is 113.0 secs total energy = -686.11483205 Ry Harris-Foulkes estimate = -686.12185998 Ry estimated scf accuracy < 0.43303166 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 1.0 total cpu time spent up to now is 119.3 secs total energy = -686.11913059 Ry Harris-Foulkes estimate = -686.12011150 Ry estimated scf accuracy < 0.16321181 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 1.0 total cpu time spent up to now is 125.5 secs total energy = -686.11889828 Ry Harris-Foulkes estimate = -686.11955630 Ry estimated scf accuracy < 0.04260957 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-05, avg # of iterations = 1.0 total cpu time spent up to now is 131.7 secs total energy = -686.11927856 Ry Harris-Foulkes estimate = -686.11959808 Ry estimated scf accuracy < 0.01995496 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-05, avg # of iterations = 1.0 total cpu time spent up to now is 138.0 secs total energy = -686.11941515 Ry Harris-Foulkes estimate = -686.11945417 Ry estimated scf accuracy < 0.00236796 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.42E-06, avg # of iterations = 5.9 total cpu time spent up to now is 147.0 secs total energy = -686.11950996 Ry Harris-Foulkes estimate = -686.11952226 Ry estimated scf accuracy < 0.00015712 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.60E-07, avg # of iterations = 5.1 total cpu time spent up to now is 156.8 secs total energy = -686.11952230 Ry Harris-Foulkes estimate = -686.11953246 Ry estimated scf accuracy < 0.00003674 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-08, avg # of iterations = 4.1 total cpu time spent up to now is 167.3 secs total energy = -686.11952616 Ry Harris-Foulkes estimate = -686.11952676 Ry estimated scf accuracy < 0.00000863 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-09, avg # of iterations = 3.7 total cpu time spent up to now is 175.4 secs total energy = -686.11952769 Ry Harris-Foulkes estimate = -686.11952810 Ry estimated scf accuracy < 0.00000352 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 1.0 total cpu time spent up to now is 181.7 secs total energy = -686.11952707 Ry Harris-Foulkes estimate = -686.11952793 Ry estimated scf accuracy < 0.00000351 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-09, avg # of iterations = 2.9 total cpu time spent up to now is 189.5 secs total energy = -686.11952752 Ry Harris-Foulkes estimate = -686.11952756 Ry estimated scf accuracy < 0.00000079 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-10, avg # of iterations = 1.6 total cpu time spent up to now is 196.0 secs total energy = -686.11952754 Ry Harris-Foulkes estimate = -686.11952754 Ry estimated scf accuracy < 0.00000010 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 3.3 total cpu time spent up to now is 204.4 secs total energy = -686.11952755 Ry Harris-Foulkes estimate = -686.11952755 Ry estimated scf accuracy < 0.00000001 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-11, avg # of iterations = 3.6 total cpu time spent up to now is 212.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10835 PWs) bands (ev): -21.6850 -21.6850 -21.6666 -21.6666 -21.0686 -21.0686 -21.0672 -21.0672 -21.0282 -21.0282 -21.0111 -21.0111 -11.0552 -11.0552 -10.9770 -10.9770 -10.7816 -10.7816 -10.7784 -10.7784 -6.5404 -6.5404 -6.4892 -6.4892 -5.9881 -5.9881 -5.9789 -5.9789 -5.8238 -5.8238 -5.7570 -5.7570 -5.7227 -5.7227 -5.5422 -5.5422 -5.4977 -5.4977 -5.2408 -5.2408 -5.2089 -5.2089 -5.0221 -5.0221 -5.0213 -5.0213 -4.8164 -4.8164 -4.8117 -4.8117 -4.7114 -4.7114 -4.6270 -4.6270 -4.6178 -4.6178 1.5545 1.5545 1.5984 1.5984 2.7186 2.7186 3.0303 3.0303 3.0505 3.0505 3.1282 3.1282 3.4551 3.4551 3.6897 3.6897 3.7040 3.7040 3.7587 3.7587 3.8785 3.8785 3.8905 3.8905 4.6175 4.6175 4.9237 4.9237 5.4396 5.4396 5.4542 5.4542 5.6288 5.6288 5.6409 5.6409 6.2577 6.2577 6.4345 6.4345 6.4613 6.4613 6.5116 6.5116 7.7234 7.7234 8.7504 8.7504 9.1158 9.1158 9.1567 9.1567 9.2946 9.2946 9.4244 9.4244 9.6152 9.6152 9.9699 9.9699 10.3644 10.3644 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 0.9149 0.9149 0.6006 0.6006 0.0359 0.0359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2786 ( 10815 PWs) bands (ev): -21.6802 -21.6802 -21.6710 -21.6710 -21.0588 -21.0588 -21.0533 -21.0533 -21.0386 -21.0386 -21.0252 -21.0252 -11.0351 -11.0351 -10.9960 -10.9960 -10.7805 -10.7805 -10.7789 -10.7789 -6.5348 -6.5348 -6.5107 -6.5107 -5.9752 -5.9752 -5.9681 -5.9681 -5.7567 -5.7567 -5.7142 -5.7142 -5.7065 -5.7065 -5.5714 -5.5714 -5.5148 -5.5148 -5.3546 -5.3546 -5.0895 -5.0895 -4.9695 -4.9695 -4.9568 -4.9568 -4.8322 -4.8322 -4.8251 -4.8251 -4.7460 -4.7460 -4.7246 -4.7246 -4.7112 -4.7112 1.5700 1.5700 1.5921 1.5921 2.8438 2.8438 3.0307 3.0307 3.0434 3.0434 3.0487 3.0487 3.4417 3.4417 3.5509 3.5509 3.7389 3.7389 3.7418 3.7418 3.8457 3.8457 3.8528 3.8528 4.9377 4.9377 5.0239 5.0239 5.4608 5.4608 5.4677 5.4677 5.6437 5.6437 5.6496 5.6496 6.3219 6.3219 6.4137 6.4137 6.4618 6.4618 6.4832 6.4832 7.7428 7.7428 8.2947 8.2947 8.9904 8.9904 9.1552 9.1552 9.1727 9.1727 9.1844 9.1844 10.0362 10.0362 10.2931 10.2931 10.6467 10.6468 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 0.9803 0.9803 0.5908 0.5908 0.2306 0.2306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 10880 PWs) bands (ev): -21.6802 -21.6802 -21.6671 -21.6671 -21.0709 -21.0709 -21.0700 -21.0700 -21.0256 -21.0256 -21.0135 -21.0135 -11.0817 -11.0817 -11.0317 -11.0317 -10.7360 -10.7360 -10.7308 -10.7308 -6.5345 -6.5345 -6.4974 -6.4974 -6.0432 -6.0432 -5.9504 -5.9504 -5.8947 -5.8947 -5.7386 -5.7386 -5.6594 -5.6594 -5.5245 -5.5245 -5.5076 -5.5076 -5.2924 -5.2924 -5.1544 -5.1544 -5.0142 -5.0142 -4.9634 -4.9634 -4.8477 -4.8477 -4.8052 -4.8052 -4.7669 -4.7669 -4.6342 -4.6342 -4.6303 -4.6303 1.7250 1.7250 1.7615 1.7615 2.7855 2.7855 2.9951 2.9951 3.0108 3.0108 3.0680 3.0680 3.5459 3.5459 3.5562 3.5562 3.5677 3.5677 3.7246 3.7246 3.7418 3.7418 3.7693 3.7693 4.8051 4.8051 4.9880 4.9880 5.4447 5.4447 5.4561 5.4561 5.6274 5.6274 5.6374 5.6374 6.3215 6.3215 6.4264 6.4264 6.4630 6.4630 6.5026 6.5026 7.8468 7.8468 8.4015 8.4015 9.1566 9.1566 9.4474 9.4474 9.4837 9.4837 9.6965 9.6965 9.8305 9.8305 9.9272 9.9272 10.2727 10.2727 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 0.9514 0.9514 0.5699 0.5699 0.0674 0.0674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2786 ( 10860 PWs) bands (ev): -21.6767 -21.6767 -21.6702 -21.6702 -21.0599 -21.0599 -21.0561 -21.0561 -21.0372 -21.0372 -21.0277 -21.0277 -11.0682 -11.0682 -11.0431 -11.0431 -10.7351 -10.7351 -10.7320 -10.7320 -6.5284 -6.5284 -6.5104 -6.5104 -6.0084 -6.0084 -5.9294 -5.9294 -5.8457 -5.8457 -5.7347 -5.7347 -5.6862 -5.6862 -5.5558 -5.5558 -5.4884 -5.4884 -5.3355 -5.3355 -5.0595 -5.0595 -4.9590 -4.9590 -4.9266 -4.9266 -4.8723 -4.8723 -4.8211 -4.8211 -4.7901 -4.7901 -4.7381 -4.7381 -4.7144 -4.7144 1.7376 1.7376 1.7561 1.7561 2.8763 2.8763 2.9781 2.9781 3.0089 3.0089 3.0536 3.0536 3.5203 3.5203 3.5482 3.5482 3.5874 3.5874 3.6156 3.6156 3.7412 3.7412 3.7764 3.7764 5.0125 5.0125 5.0745 5.0745 5.4614 5.4614 5.4677 5.4677 5.6408 5.6408 5.6461 5.6461 6.3635 6.3635 6.4158 6.4158 6.4669 6.4669 6.4930 6.4930 7.8928 7.8928 8.2533 8.2533 8.8090 8.8090 8.8734 8.8734 9.4594 9.4594 9.6887 9.6887 10.0618 10.0618 10.2841 10.2841 10.5628 10.5628 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 0.9995 0.9995 0.9771 0.9771 0.4987 0.4987 0.1273 0.1273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 10858 PWs) bands (ev): -21.6714 -21.6714 -21.6714 -21.6714 -21.0731 -21.0731 -21.0731 -21.0731 -21.0195 -21.0195 -21.0195 -21.0195 -11.0876 -11.0876 -11.0876 -11.0876 -10.6964 -10.6964 -10.6964 -10.6964 -6.5179 -6.5179 -6.5179 -6.5179 -6.0356 -6.0356 -6.0356 -6.0356 -5.8135 -5.8135 -5.8135 -5.8135 -5.5790 -5.5790 -5.5790 -5.5790 -5.3992 -5.3992 -5.3992 -5.3992 -5.0581 -5.0581 -5.0581 -5.0581 -4.8661 -4.8661 -4.8661 -4.8661 -4.8435 -4.8435 -4.8435 -4.8435 -4.6373 -4.6373 -4.6373 -4.6373 1.9557 1.9557 1.9557 1.9557 2.9121 2.9121 2.9121 2.9121 2.9750 2.9750 2.9750 2.9750 3.3363 3.3363 3.3363 3.3363 3.6585 3.6585 3.6585 3.6585 3.7080 3.7080 3.7080 3.7080 5.0077 5.0077 5.0077 5.0077 5.4530 5.4530 5.4530 5.4530 5.6308 5.6308 5.6308 5.6308 6.3970 6.3970 6.3970 6.3970 6.4773 6.4773 6.4773 6.4773 8.1035 8.1035 8.1035 8.1035 9.4047 9.4047 9.4047 9.4047 9.6638 9.6638 9.6638 9.6638 10.2278 10.2278 10.2278 10.2278 10.3428 10.3428 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 0.9941 0.9941 0.9941 0.9941 0.3166 0.3166 0.3166 0.3166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2786 ( 10860 PWs) bands (ev): -21.6713 -21.6713 -21.6713 -21.6713 -21.0601 -21.0601 -21.0601 -21.0601 -21.0329 -21.0329 -21.0329 -21.0329 -11.0869 -11.0869 -11.0861 -11.0861 -10.6979 -10.6979 -10.6955 -10.6955 -6.5203 -6.5203 -6.5149 -6.5149 -6.0053 -6.0053 -5.9556 -5.9556 -5.8160 -5.8160 -5.7816 -5.7816 -5.7237 -5.7237 -5.5721 -5.5721 -5.4274 -5.4274 -5.3028 -5.3028 -5.0170 -5.0170 -4.9882 -4.9882 -4.9108 -4.9108 -4.9087 -4.9087 -4.8249 -4.8249 -4.8171 -4.8171 -4.7300 -4.7300 -4.7290 -4.7290 1.9563 1.9563 1.9598 1.9598 2.9168 2.9168 2.9360 2.9360 3.0047 3.0047 3.0235 3.0235 3.3232 3.3232 3.3237 3.3237 3.5591 3.5591 3.5666 3.5666 3.7620 3.7620 3.7834 3.7834 5.0962 5.0962 5.1141 5.1141 5.4616 5.4616 5.4674 5.4674 5.6390 5.6390 5.6441 5.6441 6.4096 6.4096 6.4124 6.4124 6.4832 6.4832 6.4980 6.4980 8.0533 8.0533 8.0565 8.0565 8.9034 8.9034 8.9164 8.9164 9.6876 9.6876 9.6897 9.6897 10.1231 10.1231 10.1326 10.1326 10.6110 10.6118 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9853 0.9853 0.9821 0.9821 0.2313 0.2313 0.0920 0.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.0000 ( 10864 PWs) bands (ev): -21.6761 -21.6761 -21.6668 -21.6668 -21.0734 -21.0734 -21.0728 -21.0728 -21.0238 -21.0238 -21.0152 -21.0152 -11.0934 -11.0934 -11.0220 -11.0220 -10.7685 -10.7685 -10.6962 -10.6962 -6.5257 -6.5257 -6.4978 -6.4978 -6.0763 -6.0763 -6.0109 -6.0109 -5.8543 -5.8543 -5.7131 -5.7131 -5.6382 -5.6382 -5.5460 -5.5460 -5.4658 -5.4658 -5.3178 -5.3178 -5.1079 -5.1079 -4.9993 -4.9993 -4.9166 -4.9166 -4.8757 -4.8757 -4.8163 -4.8163 -4.7969 -4.7969 -4.6530 -4.6530 -4.6490 -4.6490 1.5881 1.5881 1.9548 1.9548 2.8402 2.8402 2.9437 2.9437 2.9572 2.9572 3.0444 3.0444 3.2782 3.2782 3.6496 3.6496 3.6849 3.6849 3.6987 3.6987 3.8107 3.8107 3.8276 3.8276 4.9132 4.9132 5.0149 5.0149 5.4403 5.4403 5.4525 5.4525 5.6178 5.6178 5.6306 5.6306 6.3387 6.3387 6.4045 6.4045 6.4423 6.4423 6.4946 6.4946 7.8404 7.8404 8.7586 8.7586 8.9746 8.9746 9.5093 9.5093 9.6273 9.6273 9.6755 9.6755 10.0256 10.0256 10.0414 10.0414 10.2650 10.2651 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 0.9999 0.9999 0.9898 0.9898 0.8585 0.8585 0.1153 0.1153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.2786 ( 10857 PWs) bands (ev): -21.6736 -21.6736 -21.6690 -21.6690 -21.0612 -21.0612 -21.0585 -21.0585 -21.0364 -21.0364 -21.0297 -21.0297 -11.0885 -11.0885 -11.0257 -11.0257 -10.7677 -10.7677 -10.6965 -10.6965 -6.5189 -6.5189 -6.5041 -6.5041 -6.0352 -6.0352 -5.9562 -5.9562 -5.8608 -5.8608 -5.7413 -5.7413 -5.6428 -5.6428 -5.5297 -5.5297 -5.4825 -5.4825 -5.3353 -5.3353 -5.0280 -5.0280 -4.9517 -4.9517 -4.9156 -4.9156 -4.8831 -4.8831 -4.8285 -4.8285 -4.8115 -4.8115 -4.7483 -4.7483 -4.7321 -4.7321 1.5908 1.5908 1.9571 1.9571 2.8871 2.8871 2.9378 2.9378 2.9548 2.9548 3.0336 3.0336 3.3074 3.3074 3.5988 3.5988 3.6869 3.6869 3.7004 3.7004 3.7980 3.7980 3.8245 3.8245 5.0552 5.0552 5.0972 5.0972 5.4567 5.4567 5.4651 5.4651 5.6338 5.6338 5.6418 5.6418 6.3533 6.3533 6.4024 6.4024 6.4361 6.4361 6.4900 6.4900 7.9673 7.9673 8.4619 8.4619 8.9435 8.9435 8.9557 8.9557 9.3146 9.3146 9.7147 9.7147 9.9389 9.9389 10.0306 10.0306 10.5916 10.5917 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 0.9998 0.9998 0.9913 0.9913 0.9054 0.9054 0.1542 0.1542 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 10860 PWs) bands (ev): -21.6692 -21.6692 -21.6692 -21.6692 -21.0757 -21.0757 -21.0757 -21.0757 -21.0195 -21.0195 -21.0195 -21.0195 -11.0653 -11.0653 -11.0653 -11.0653 -10.7248 -10.7248 -10.7248 -10.7248 -6.5086 -6.5086 -6.5086 -6.5086 -6.0782 -6.0782 -6.0782 -6.0782 -5.7701 -5.7701 -5.7701 -5.7701 -5.5819 -5.5819 -5.5819 -5.5819 -5.3785 -5.3785 -5.3785 -5.3785 -5.0276 -5.0276 -5.0276 -5.0276 -4.8912 -4.8912 -4.8912 -4.8912 -4.8309 -4.8309 -4.8309 -4.8309 -4.6642 -4.6642 -4.6642 -4.6642 1.7537 1.7537 1.7537 1.7537 2.8973 2.8973 2.8973 2.8973 2.9565 2.9565 2.9565 2.9565 3.5493 3.5493 3.5493 3.5493 3.6988 3.6988 3.6988 3.6988 3.7966 3.7966 3.7966 3.7966 5.0285 5.0285 5.0285 5.0285 5.4414 5.4414 5.4414 5.4414 5.6159 5.6159 5.6159 5.6159 6.3683 6.3683 6.3683 6.3683 6.4487 6.4487 6.4487 6.4487 8.2643 8.2643 8.2643 8.2643 9.4239 9.4239 9.4239 9.4239 9.7500 9.7500 9.7500 9.7500 10.2329 10.2330 10.2332 10.2333 10.3263 10.3266 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 0.9993 0.9993 0.9993 0.9993 0.7914 0.7914 0.7914 0.7914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2786 ( 10868 PWs) bands (ev): -21.6691 -21.6691 -21.6691 -21.6691 -21.0618 -21.0618 -21.0618 -21.0618 -21.0336 -21.0336 -21.0336 -21.0336 -11.0651 -11.0651 -11.0644 -11.0644 -10.7253 -10.7253 -10.7235 -10.7235 -6.5066 -6.5066 -6.5028 -6.5028 -6.0412 -6.0412 -6.0093 -6.0093 -5.8154 -5.8154 -5.7734 -5.7734 -5.6392 -5.6392 -5.5280 -5.5280 -5.4368 -5.4368 -5.3187 -5.3187 -4.9898 -4.9898 -4.9841 -4.9841 -4.9236 -4.9236 -4.8998 -4.8998 -4.8208 -4.8208 -4.8157 -4.8157 -4.7511 -4.7511 -4.7503 -4.7503 1.7548 1.7548 1.7571 1.7571 2.8758 2.8758 2.8916 2.8916 2.9746 2.9746 2.9921 2.9921 3.5753 3.5753 3.5762 3.5762 3.6668 3.6668 3.6700 3.6700 3.8001 3.8001 3.8081 3.8081 5.1068 5.1068 5.1183 5.1183 5.4542 5.4542 5.4597 5.4597 5.6311 5.6311 5.6341 5.6341 6.3633 6.3633 6.3639 6.3639 6.4436 6.4436 6.4587 6.4587 8.3040 8.3040 8.3091 8.3091 9.0361 9.0361 9.0441 9.0441 9.6205 9.6205 9.6278 9.6278 9.7473 9.7473 9.7511 9.7511 10.6381 10.6393 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 0.9995 0.9995 0.9995 0.9995 0.8461 0.8461 0.6460 0.6460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 10884 PWs) bands (ev): -21.6670 -21.6670 -21.6670 -21.6670 -21.0783 -21.0783 -21.0783 -21.0783 -21.0194 -21.0194 -21.0194 -21.0194 -11.0386 -11.0386 -11.0386 -11.0386 -10.7575 -10.7575 -10.7575 -10.7575 -6.5008 -6.5008 -6.5008 -6.5008 -6.1090 -6.1090 -6.1090 -6.1090 -5.7328 -5.7328 -5.7328 -5.7328 -5.5919 -5.5919 -5.5919 -5.5919 -5.3443 -5.3443 -5.3443 -5.3443 -4.9820 -4.9820 -4.9820 -4.9820 -4.9591 -4.9591 -4.9591 -4.9591 -4.8017 -4.8017 -4.8017 -4.8017 -4.6902 -4.6902 -4.6902 -4.6902 1.5960 1.5960 1.5960 1.5960 2.8429 2.8429 2.8429 2.8429 2.9701 2.9701 2.9701 2.9701 3.6353 3.6353 3.6353 3.6353 3.8467 3.8467 3.8467 3.8467 3.8802 3.8802 3.8802 3.8802 5.0376 5.0376 5.0376 5.0376 5.4295 5.4295 5.4295 5.4295 5.6011 5.6011 5.6011 5.6011 6.3311 6.3311 6.3311 6.3311 6.4248 6.4248 6.4248 6.4248 8.6063 8.6063 8.6063 8.6063 9.1631 9.1631 9.1631 9.1631 9.8321 9.8321 9.8322 9.8322 10.0218 10.0218 10.0219 10.0219 10.4814 10.4814 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 0.9565 0.9565 0.9565 0.9565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2786 ( 10868 PWs) bands (ev): -21.6670 -21.6670 -21.6670 -21.6670 -21.0637 -21.0637 -21.0637 -21.0637 -21.0342 -21.0342 -21.0342 -21.0342 -11.0390 -11.0390 -11.0390 -11.0390 -10.7562 -10.7562 -10.7562 -10.7562 -6.4930 -6.4930 -6.4929 -6.4929 -6.0584 -6.0584 -6.0584 -6.0584 -5.7870 -5.7870 -5.7870 -5.7870 -5.5503 -5.5503 -5.5503 -5.5503 -5.3641 -5.3641 -5.3641 -5.3641 -4.9913 -4.9913 -4.9913 -4.9913 -4.9137 -4.9137 -4.9137 -4.9137 -4.8009 -4.8009 -4.8009 -4.8009 -4.7750 -4.7750 -4.7750 -4.7750 1.5978 1.5978 1.5978 1.5978 2.8329 2.8329 2.8329 2.8329 2.9754 2.9754 2.9754 2.9754 3.7042 3.7042 3.7042 3.7042 3.8274 3.8274 3.8274 3.8274 3.8538 3.8538 3.8538 3.8538 5.1153 5.1153 5.1153 5.1153 5.4498 5.4498 5.4498 5.4498 5.6251 5.6251 5.6251 5.6251 6.3103 6.3103 6.3103 6.3103 6.4237 6.4237 6.4237 6.4237 8.7600 8.7600 8.7600 8.7600 8.9969 8.9969 8.9969 8.9969 9.4103 9.4103 9.4103 9.4103 9.6217 9.6217 9.6217 9.6217 10.8277 10.8280 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 0.9596 0.9596 0.9596 0.9596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500 0.2500 0.0000 ( 10864 PWs) bands (ev): -21.6761 -21.6761 -21.6668 -21.6668 -21.0734 -21.0734 -21.0728 -21.0728 -21.0238 -21.0238 -21.0152 -21.0152 -11.0934 -11.0934 -11.0220 -11.0220 -10.7685 -10.7685 -10.6962 -10.6962 -6.5257 -6.5257 -6.4978 -6.4978 -6.0763 -6.0763 -6.0109 -6.0109 -5.8543 -5.8543 -5.7131 -5.7131 -5.6382 -5.6382 -5.5460 -5.5460 -5.4658 -5.4658 -5.3178 -5.3178 -5.1079 -5.1079 -4.9993 -4.9993 -4.9166 -4.9166 -4.8757 -4.8757 -4.8163 -4.8163 -4.7969 -4.7969 -4.6530 -4.6530 -4.6490 -4.6490 1.5881 1.5881 1.9548 1.9548 2.8402 2.8402 2.9437 2.9437 2.9572 2.9572 3.0444 3.0444 3.2782 3.2782 3.6496 3.6496 3.6849 3.6849 3.6987 3.6987 3.8107 3.8107 3.8276 3.8276 4.9132 4.9132 5.0149 5.0149 5.4403 5.4403 5.4525 5.4525 5.6178 5.6178 5.6306 5.6306 6.3387 6.3387 6.4045 6.4045 6.4423 6.4423 6.4946 6.4946 7.8404 7.8404 8.7586 8.7586 8.9746 8.9746 9.5093 9.5093 9.6273 9.6273 9.6755 9.6755 10.0256 10.0256 10.0414 10.0414 10.2651 10.2651 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 0.9999 0.9999 0.9898 0.9898 0.8586 0.8586 0.1153 0.1153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500 0.2500-0.2786 ( 10857 PWs) bands (ev): -21.6736 -21.6736 -21.6690 -21.6690 -21.0612 -21.0612 -21.0585 -21.0585 -21.0364 -21.0364 -21.0297 -21.0297 -11.0885 -11.0885 -11.0257 -11.0257 -10.7677 -10.7677 -10.6965 -10.6965 -6.5189 -6.5189 -6.5041 -6.5041 -6.0352 -6.0352 -5.9562 -5.9562 -5.8608 -5.8608 -5.7413 -5.7413 -5.6428 -5.6428 -5.5297 -5.5297 -5.4825 -5.4825 -5.3353 -5.3353 -5.0280 -5.0280 -4.9517 -4.9517 -4.9156 -4.9156 -4.8831 -4.8831 -4.8285 -4.8285 -4.8115 -4.8115 -4.7483 -4.7483 -4.7321 -4.7321 1.5908 1.5908 1.9571 1.9571 2.8871 2.8871 2.9378 2.9378 2.9548 2.9548 3.0336 3.0336 3.3074 3.3074 3.5988 3.5988 3.6869 3.6869 3.7004 3.7004 3.7980 3.7980 3.8245 3.8245 5.0552 5.0552 5.0972 5.0972 5.4567 5.4567 5.4651 5.4651 5.6338 5.6338 5.6418 5.6418 6.3533 6.3533 6.4024 6.4024 6.4361 6.4361 6.4900 6.4900 7.9673 7.9673 8.4619 8.4619 8.9436 8.9436 8.9557 8.9557 9.3146 9.3146 9.7147 9.7147 9.9389 9.9389 10.0306 10.0306 10.5909 10.5911 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 0.9998 0.9998 0.9913 0.9913 0.9054 0.9054 0.1542 0.1542 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.4668 ev ! total energy = -686.11952755 Ry Harris-Foulkes estimate = -686.11952755 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -236.30669126 Ry hartree contribution = 177.62860437 Ry xc contribution = -229.45291927 Ry ewald contribution = -397.98652211 Ry smearing contrib. (-TS) = -0.00199928 Ry convergence has been achieved in 26 iterations Writing output data file Rb3NiO2.save init_run : 3.61s CPU 3.75s WALL ( 1 calls) electrons : 204.54s CPU 206.53s WALL ( 1 calls) Called by init_run: wfcinit : 3.10s CPU 3.16s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 170.94s CPU 172.57s WALL ( 26 calls) sum_band : 29.25s CPU 29.55s WALL ( 26 calls) v_of_rho : 0.32s CPU 0.33s WALL ( 27 calls) v_h : 0.03s CPU 0.04s WALL ( 27 calls) v_xc : 0.30s CPU 0.29s WALL ( 27 calls) newd : 3.73s CPU 3.75s WALL ( 27 calls) mix_rho : 0.22s CPU 0.23s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.32s WALL ( 742 calls) cegterg : 165.93s CPU 167.39s WALL ( 364 calls) Called by sum_band: sum_band:bec : 3.69s CPU 3.71s WALL ( 364 calls) addusdens : 2.21s CPU 2.21s WALL ( 26 calls) Called by *egterg: h_psi : 102.92s CPU 104.36s WALL ( 1365 calls) s_psi : 8.59s CPU 8.60s WALL ( 1365 calls) g_psi : 0.12s CPU 0.10s WALL ( 987 calls) cdiaghg : 42.00s CPU 42.08s WALL ( 1351 calls) cegterg:over : 5.91s CPU 5.87s WALL ( 987 calls) cegterg:upda : 3.22s CPU 3.24s WALL ( 987 calls) cegterg:last : 1.62s CPU 1.62s WALL ( 364 calls) cdiaghg:chol : 1.50s CPU 1.58s WALL ( 1351 calls) cdiaghg:inve : 1.26s CPU 1.15s WALL ( 1351 calls) cdiaghg:para : 2.74s CPU 2.89s WALL ( 2702 calls) Called by h_psi: h_psi:vloc : 87.45s CPU 88.72s WALL ( 1365 calls) h_psi:vnl : 15.25s CPU 15.41s WALL ( 1365 calls) add_vuspsi : 7.86s CPU 7.91s WALL ( 1365 calls) General routines calbec : 10.61s CPU 10.72s WALL ( 1729 calls) fft : 0.82s CPU 0.87s WALL ( 821 calls) ffts : 0.13s CPU 0.11s WALL ( 212 calls) fftw : 102.03s CPU 103.47s WALL ( 481512 calls) interpolate : 0.36s CPU 0.38s WALL ( 212 calls) Parallel routines fft_scatter : 77.05s CPU 78.21s WALL ( 482545 calls) PWSCF : 3m35.30s CPU 3m38.93s WALL This run was terminated on: 8:31:52 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=