Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:17 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 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 52 52 14 3082 3026 428 Max 53 53 16 3091 3044 432 Sum 3809 3761 1033 222271 218471 30949 bravais-lattice index = 14 lattice parameter (alat) = 12.1577 a.u. unit-cell volume = 2258.1481 (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 = 80.0000 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)= 12.157741 celldm(2)= 1.000000 celldm(3)= 1.256590 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 1.256590 ) 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 0.795804 ) 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ni 10.00 58.69340 Ni( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6282952 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6282952 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6282952 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6282952 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6282952 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6282952 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6282952 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6282952 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 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 0.2652681), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.2652681), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.2652681), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.2652681), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.2652681), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.2652681), wk = 0.0416667 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 = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 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 Dense grid: 222271 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 218471 G-vectors FFT dimensions: ( 72, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.40 Mb ( 776, 118) NL pseudopotentials 2.94 Mb ( 388, 496) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3089) G-vector shells 0.01 Mb ( 1571) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.59 Mb ( 776, 472) Each subspace H/S matrix 0.09 Mb ( 78, 78) Each matrix 1.79 Mb ( 496, 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 97.77036, renormalised to 98.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 111.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 21.5 secs total energy = -564.78048607 Ry Harris-Foulkes estimate = -568.84654507 Ry estimated scf accuracy < 4.95292681 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 6.2 total cpu time spent up to now is 40.9 secs total energy = -554.20516783 Ry Harris-Foulkes estimate = -575.42633227 Ry estimated scf accuracy < 112.95453269 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 4.4 total cpu time spent up to now is 58.6 secs total energy = -566.66452000 Ry Harris-Foulkes estimate = -570.15889279 Ry estimated scf accuracy < 13.56304491 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-03, avg # of iterations = 3.6 total cpu time spent up to now is 70.3 secs total energy = -567.63465970 Ry Harris-Foulkes estimate = -567.82734196 Ry estimated scf accuracy < 1.57370282 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 3.5 total cpu time spent up to now is 81.1 secs total energy = -567.61832602 Ry Harris-Foulkes estimate = -567.74308675 Ry estimated scf accuracy < 0.77519376 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-04, avg # of iterations = 1.0 total cpu time spent up to now is 90.6 secs total energy = -567.58544271 Ry Harris-Foulkes estimate = -567.63860022 Ry estimated scf accuracy < 0.36571675 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 3.3 total cpu time spent up to now is 101.4 secs total energy = -567.58750236 Ry Harris-Foulkes estimate = -567.60719623 Ry estimated scf accuracy < 0.12332068 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 7.2 total cpu time spent up to now is 114.9 secs total energy = -567.59551408 Ry Harris-Foulkes estimate = -567.60056445 Ry estimated scf accuracy < 0.02290270 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-05, avg # of iterations = 6.8 total cpu time spent up to now is 128.9 secs total energy = -567.59707487 Ry Harris-Foulkes estimate = -567.60005432 Ry estimated scf accuracy < 0.00818573 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-06, avg # of iterations = 4.8 total cpu time spent up to now is 142.7 secs total energy = -567.59895467 Ry Harris-Foulkes estimate = -567.59921971 Ry estimated scf accuracy < 0.00084156 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-07, avg # of iterations = 6.3 total cpu time spent up to now is 157.2 secs total energy = -567.59910058 Ry Harris-Foulkes estimate = -567.59915959 Ry estimated scf accuracy < 0.00018978 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 3.3 total cpu time spent up to now is 168.5 secs total energy = -567.59913089 Ry Harris-Foulkes estimate = -567.59913257 Ry estimated scf accuracy < 0.00000937 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-09, avg # of iterations = 5.7 total cpu time spent up to now is 187.0 secs total energy = -567.59913844 Ry Harris-Foulkes estimate = -567.59913897 Ry estimated scf accuracy < 0.00000152 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 4.0 total cpu time spent up to now is 198.5 secs total energy = -567.59913872 Ry Harris-Foulkes estimate = -567.59913872 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-11, avg # of iterations = 5.1 total cpu time spent up to now is 218.0 secs total energy = -567.59913879 Ry Harris-Foulkes estimate = -567.59913883 Ry estimated scf accuracy < 0.00000016 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-11, avg # of iterations = 4.0 total cpu time spent up to now is 231.1 secs total energy = -567.59913879 Ry Harris-Foulkes estimate = -567.59913880 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-11, avg # of iterations = 3.4 total cpu time spent up to now is 241.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27327 PWs) bands (ev): -14.2361 -14.2361 -14.0877 -14.0877 -13.5538 -13.5538 -13.5109 -13.5109 -13.4874 -13.4874 -13.4407 -13.4407 -9.8326 -9.8326 -9.7120 -9.7120 -9.5664 -9.5664 -9.5638 -9.5638 -3.1957 -3.1957 -3.0986 -3.0986 -2.7047 -2.7047 -2.6842 -2.6842 -2.3879 -2.3879 -1.9961 -1.9961 -1.9227 -1.9227 -1.7496 -1.7496 -1.6671 -1.6671 -1.4601 -1.4601 -1.2311 -1.2311 -1.1715 -1.1715 -1.0730 -1.0730 -0.6979 -0.6979 -0.5980 -0.5980 -0.3694 -0.3694 -0.3301 -0.3301 -0.3112 -0.3112 2.7553 2.7553 2.7596 2.7596 3.9758 3.9758 4.2796 4.2796 4.3391 4.3391 4.4962 4.4962 4.8330 4.8330 4.8704 4.8704 4.9480 4.9480 4.9508 4.9508 5.2493 5.2493 5.2677 5.2677 5.9526 5.9526 6.0323 6.0323 6.6116 6.6116 6.6381 6.6381 6.8177 6.8177 6.8212 6.8212 7.4152 7.4152 7.6150 7.6150 7.6463 7.6463 7.7434 7.7434 9.3265 9.3265 9.4295 9.4295 9.4950 9.4950 9.8261 9.8261 10.2570 10.2570 10.3294 10.3294 10.3774 10.3774 10.4565 10.4565 10.6546 10.6546 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 0.9076 0.9076 0.4958 0.4958 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2653 ( 27356 PWs) bands (ev): -14.2008 -14.2008 -14.1267 -14.1267 -13.5261 -13.5261 -13.5041 -13.5041 -13.4925 -13.4925 -13.4696 -13.4696 -9.8010 -9.8010 -9.7407 -9.7407 -9.5657 -9.5657 -9.5643 -9.5643 -3.1867 -3.1867 -3.1435 -3.1435 -2.6820 -2.6820 -2.6547 -2.6547 -2.2551 -2.2551 -2.0354 -2.0354 -1.8634 -1.8634 -1.7920 -1.7920 -1.7420 -1.7420 -1.4328 -1.4328 -1.2262 -1.2262 -1.0754 -1.0754 -0.9977 -0.9977 -0.7767 -0.7767 -0.6191 -0.6191 -0.4980 -0.4980 -0.4029 -0.4029 -0.3882 -0.3882 2.7635 2.7635 2.7666 2.7666 4.1615 4.1615 4.2823 4.2823 4.3121 4.3121 4.4107 4.4107 4.7691 4.7691 4.7848 4.7848 4.9384 4.9384 4.9540 4.9540 5.2352 5.2352 5.2440 5.2440 6.1771 6.1771 6.1874 6.1874 6.6399 6.6399 6.6545 6.6545 6.8283 6.8283 6.8332 6.8332 7.5184 7.5184 7.6116 7.6116 7.6407 7.6407 7.6931 7.6931 8.8376 8.8376 9.2245 9.2245 9.7099 9.7099 9.7557 9.7558 10.4766 10.4767 10.5340 10.5340 10.7627 10.7628 10.7709 10.7711 10.9357 10.9663 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 0.9265 0.9265 0.5968 0.5968 0.0305 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 27263 PWs) bands (ev): -14.2012 -14.2012 -14.0915 -14.0915 -13.5661 -13.5661 -13.5145 -13.5145 -13.5002 -13.5002 -13.4506 -13.4506 -9.8641 -9.8641 -9.7884 -9.7884 -9.5100 -9.5100 -9.5007 -9.5007 -3.1852 -3.1852 -3.1101 -3.1101 -2.7295 -2.7295 -2.6237 -2.6237 -2.4950 -2.4950 -2.1227 -2.1227 -1.8525 -1.8525 -1.7507 -1.7507 -1.6466 -1.6466 -1.3138 -1.3138 -1.3031 -1.3031 -1.0553 -1.0553 -0.9877 -0.9877 -0.7503 -0.7503 -0.6026 -0.6026 -0.5192 -0.5192 -0.3500 -0.3500 -0.3254 -0.3254 3.0082 3.0082 3.0161 3.0161 4.0461 4.0461 4.2539 4.2539 4.2973 4.2973 4.3600 4.3600 4.8228 4.8228 4.8793 4.8793 4.8990 4.8990 4.9713 4.9713 4.9923 4.9923 5.0150 5.0150 6.1383 6.1383 6.1579 6.1579 6.6254 6.6254 6.6421 6.6421 6.8145 6.8145 6.8178 6.8178 7.4965 7.4965 7.6185 7.6185 7.6603 7.6603 7.6939 7.6939 9.3151 9.3151 9.3481 9.3481 9.6569 9.6569 9.9460 9.9460 10.1740 10.1740 10.2398 10.2398 10.2613 10.2613 10.5180 10.5180 10.7120 10.7120 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 0.8837 0.8837 0.2599 0.2599 0.0289 0.0289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2653 ( 27294 PWs) bands (ev): -14.1736 -14.1736 -14.1186 -14.1186 -13.5414 -13.5414 -13.5148 -13.5148 -13.5017 -13.5017 -13.4775 -13.4775 -9.8423 -9.8423 -9.8044 -9.8044 -9.5089 -9.5089 -9.5042 -9.5042 -3.1748 -3.1748 -3.1417 -3.1417 -2.6706 -2.6706 -2.6006 -2.6006 -2.3781 -2.3781 -2.1545 -2.1545 -1.9520 -1.9520 -1.8230 -1.8230 -1.5661 -1.5661 -1.3788 -1.3788 -1.1614 -1.1614 -0.9746 -0.9746 -0.9291 -0.9291 -0.7825 -0.7825 -0.7107 -0.7107 -0.6135 -0.6135 -0.4348 -0.4348 -0.3951 -0.3951 3.0134 3.0134 3.0216 3.0216 4.1589 4.1589 4.2331 4.2331 4.2820 4.2820 4.3581 4.3581 4.8233 4.8233 4.8633 4.8633 4.9031 4.9031 4.9186 4.9186 4.9778 4.9778 5.0184 5.0184 6.2755 6.2755 6.2919 6.2919 6.6435 6.6435 6.6531 6.6531 6.8243 6.8243 6.8289 6.8289 7.5546 7.5546 7.6068 7.6068 7.6473 7.6473 7.6838 7.6838 9.1023 9.1023 9.3540 9.3540 9.4216 9.4216 9.4849 9.4849 10.3237 10.3237 10.4619 10.4619 10.5423 10.5423 10.8705 10.8705 10.9196 10.9196 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 0.9988 0.9988 0.9472 0.9472 0.4770 0.4770 0.0589 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 27330 PWs) bands (ev): -14.1305 -14.1305 -14.1305 -14.1305 -13.5604 -13.5604 -13.5604 -13.5604 -13.4751 -13.4751 -13.4751 -13.4751 -9.8637 -9.8637 -9.8637 -9.8637 -9.4620 -9.4620 -9.4620 -9.4620 -3.1523 -3.1523 -3.1523 -3.1523 -2.6934 -2.6934 -2.6934 -2.6934 -2.3674 -2.3674 -2.3674 -2.3674 -1.7900 -1.7900 -1.7900 -1.7900 -1.4828 -1.4828 -1.4828 -1.4828 -1.0519 -1.0519 -1.0519 -1.0519 -0.7747 -0.7747 -0.7747 -0.7747 -0.7507 -0.7507 -0.7507 -0.7507 -0.3312 -0.3312 -0.3312 -0.3312 3.3680 3.3680 3.3680 3.3680 4.1529 4.1529 4.1529 4.1529 4.2405 4.2405 4.2405 4.2405 4.5160 4.5160 4.5160 4.5160 4.9588 4.9588 4.9588 4.9588 5.0005 5.0005 5.0005 5.0005 6.2770 6.2770 6.2770 6.2770 6.6376 6.6376 6.6376 6.6376 6.8128 6.8128 6.8128 6.8128 7.5750 7.5750 7.5750 7.5750 7.6656 7.6656 7.6656 7.6656 9.2324 9.2324 9.2324 9.2324 10.2336 10.2336 10.2336 10.2336 10.2598 10.2598 10.2598 10.2598 10.2997 10.2997 10.2997 10.2997 10.4412 10.4412 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 0.9947 0.9947 0.9947 0.9947 0.1928 0.1928 0.1928 0.1928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2653 ( 27256 PWs) bands (ev): -14.1273 -14.1273 -14.1273 -14.1273 -13.5504 -13.5504 -13.5504 -13.5504 -13.4901 -13.4901 -13.4901 -13.4901 -9.8611 -9.8611 -9.8602 -9.8602 -9.4642 -9.4642 -9.4624 -9.4624 -3.1618 -3.1618 -3.1569 -3.1569 -2.5841 -2.5841 -2.5821 -2.5821 -2.3841 -2.3841 -2.3555 -2.3555 -2.0014 -2.0014 -1.9136 -1.9136 -1.3468 -1.3468 -1.2692 -1.2692 -1.0736 -1.0736 -1.0341 -1.0341 -0.9110 -0.9110 -0.8662 -0.8662 -0.7241 -0.7241 -0.6987 -0.6987 -0.4254 -0.4254 -0.4151 -0.4151 3.3660 3.3660 3.3752 3.3752 4.1717 4.1717 4.1859 4.1859 4.2870 4.2870 4.2875 4.2875 4.4884 4.4884 4.4931 4.4931 4.8978 4.8978 4.9081 4.9081 5.0253 5.0253 5.0499 5.0499 6.3798 6.3798 6.3921 6.3921 6.6470 6.6470 6.6508 6.6508 6.8245 6.8245 6.8262 6.8262 7.5981 7.5981 7.5992 7.5992 7.6715 7.6715 7.6763 7.6763 9.0817 9.0817 9.1065 9.1065 9.5815 9.5815 9.5855 9.5855 10.1671 10.1671 10.1920 10.1920 10.7533 10.7533 10.7572 10.7572 11.0547 11.0548 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 0.9713 0.9713 0.9692 0.9692 0.1334 0.1334 0.0981 0.0981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 27300 PWs) bands (ev): -14.1699 -14.1699 -14.0883 -14.0883 -13.5821 -13.5821 -13.5415 -13.5415 -13.4925 -13.4925 -13.4574 -13.4574 -9.8761 -9.8761 -9.7851 -9.7851 -9.5393 -9.5393 -9.4606 -9.4606 -3.1671 -3.1671 -3.1063 -3.1063 -2.7791 -2.7791 -2.6691 -2.6691 -2.4868 -2.4868 -2.1614 -2.1614 -1.8275 -1.8275 -1.7258 -1.7258 -1.5852 -1.5852 -1.3552 -1.3552 -1.1975 -1.1975 -0.9340 -0.9340 -0.9208 -0.9208 -0.8046 -0.8046 -0.6079 -0.6079 -0.5658 -0.5658 -0.4160 -0.4160 -0.3812 -0.3812 2.7816 2.7816 3.3664 3.3664 4.0949 4.0949 4.2017 4.2017 4.2340 4.2340 4.2998 4.2998 4.4577 4.4577 4.9485 4.9485 4.9672 4.9672 4.9827 4.9827 5.0531 5.0531 5.2294 5.2294 6.2171 6.2171 6.2533 6.2533 6.6233 6.6233 6.6370 6.6370 6.8041 6.8041 6.8106 6.8106 7.5149 7.5149 7.5857 7.5857 7.6283 7.6283 7.6745 7.6745 8.9854 8.9854 9.7563 9.7563 9.9481 9.9481 9.9819 9.9819 10.0502 10.0502 10.2025 10.2025 10.4398 10.4398 10.4705 10.4706 10.5020 10.6331 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 0.9883 0.9883 0.7873 0.7873 0.1101 0.1101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2653 ( 27288 PWs) bands (ev): -14.1487 -14.1487 -14.1078 -14.1078 -13.5519 -13.5519 -13.5316 -13.5316 -13.5061 -13.5061 -13.4891 -13.4891 -9.8656 -9.8656 -9.7917 -9.7917 -9.5382 -9.5382 -9.4621 -9.4621 -3.1531 -3.1531 -3.1246 -3.1246 -2.7089 -2.7089 -2.5882 -2.5882 -2.4614 -2.4614 -2.2350 -2.2350 -1.8479 -1.8479 -1.7688 -1.7688 -1.5740 -1.5740 -1.3941 -1.3941 -1.0484 -1.0484 -0.9274 -0.9274 -0.8816 -0.8816 -0.8095 -0.8095 -0.7047 -0.7047 -0.6773 -0.6773 -0.4669 -0.4669 -0.4298 -0.4298 2.7836 2.7836 3.3691 3.3691 4.1397 4.1397 4.1884 4.1884 4.2164 4.2164 4.2997 4.2997 4.4796 4.4796 4.9251 4.9251 4.9863 4.9863 5.0157 5.0157 5.0543 5.0543 5.2270 5.2270 6.3279 6.3279 6.3441 6.3441 6.6399 6.6399 6.6486 6.6486 6.8156 6.8156 6.8243 6.8243 7.5327 7.5327 7.5786 7.5786 7.6085 7.6085 7.6677 7.6677 9.1323 9.1323 9.3185 9.3185 9.6556 9.6556 9.9234 9.9234 9.9408 9.9408 10.2250 10.2250 10.3494 10.3494 10.4331 10.4331 10.8053 10.8054 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 0.9931 0.9931 0.9407 0.9407 0.1699 0.1699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 27266 PWs) bands (ev): -14.1109 -14.1109 -14.1109 -14.1109 -13.5842 -13.5842 -13.5842 -13.5842 -13.4745 -13.4745 -13.4745 -13.4745 -9.8429 -9.8429 -9.8429 -9.8429 -9.4867 -9.4867 -9.4867 -9.4867 -3.1309 -3.1309 -3.1309 -3.1309 -2.7767 -2.7767 -2.7767 -2.7767 -2.3281 -2.3281 -2.3281 -2.3281 -1.7570 -1.7570 -1.7570 -1.7570 -1.4295 -1.4295 -1.4295 -1.4295 -1.0103 -1.0103 -1.0103 -1.0103 -0.7880 -0.7880 -0.7880 -0.7880 -0.6903 -0.6903 -0.6903 -0.6903 -0.4171 -0.4171 -0.4171 -0.4171 3.0299 3.0299 3.0299 3.0299 4.1441 4.1441 4.1441 4.1441 4.1929 4.1929 4.1929 4.1929 4.8758 4.8758 4.8758 4.8758 5.0220 5.0220 5.0220 5.0220 5.0759 5.0759 5.0759 5.0759 6.3169 6.3169 6.3169 6.3169 6.6229 6.6229 6.6229 6.6229 6.7962 6.7962 6.7962 6.7962 7.5341 7.5341 7.5341 7.5341 7.6105 7.6105 7.6105 7.6105 9.2869 9.2869 9.2869 9.2869 10.1165 10.1165 10.1165 10.1165 10.2702 10.2702 10.2702 10.2703 10.3957 10.3957 10.3957 10.3957 10.4634 10.4634 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 0.9997 0.9997 0.9997 0.9997 0.9316 0.9316 0.9316 0.9316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2653 ( 27274 PWs) bands (ev): -14.1091 -14.1091 -14.1091 -14.1091 -13.5612 -13.5612 -13.5612 -13.5612 -13.5011 -13.5011 -13.5011 -13.5011 -9.8415 -9.8415 -9.8409 -9.8409 -9.4872 -9.4872 -9.4859 -9.4859 -3.1270 -3.1270 -3.1256 -3.1256 -2.6890 -2.6890 -2.6636 -2.6636 -2.4082 -2.4082 -2.3447 -2.3447 -1.8463 -1.8463 -1.7805 -1.7805 -1.4273 -1.4273 -1.3404 -1.3404 -1.0145 -1.0145 -0.9863 -0.9863 -0.8812 -0.8812 -0.7928 -0.7928 -0.6963 -0.6963 -0.6932 -0.6932 -0.4810 -0.4810 -0.4635 -0.4635 3.0296 3.0296 3.0349 3.0349 4.1184 4.1184 4.1452 4.1452 4.2072 4.2072 4.2303 4.2303 4.8743 4.8743 4.8752 4.8752 5.0142 5.0142 5.0432 5.0432 5.0937 5.0937 5.0969 5.0969 6.4044 6.4044 6.4072 6.4072 6.6399 6.6399 6.6405 6.6405 6.8132 6.8132 6.8157 6.8157 7.5312 7.5312 7.5332 7.5332 7.6102 7.6102 7.6155 7.6155 9.2592 9.2592 9.2803 9.2803 9.7359 9.7359 9.7412 9.7412 10.0519 10.0519 10.0591 10.0591 10.3678 10.3678 10.3832 10.3832 10.7739 10.7745 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 0.9998 0.9998 0.9331 0.9331 0.9044 0.9044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 27312 PWs) bands (ev): -14.0895 -14.0895 -14.0895 -14.0895 -13.6098 -13.6098 -13.6098 -13.6098 -13.4740 -13.4740 -13.4740 -13.4740 -9.8186 -9.8186 -9.8186 -9.8186 -9.5148 -9.5148 -9.5148 -9.5148 -3.1162 -3.1162 -3.1162 -3.1162 -2.8357 -2.8357 -2.8357 -2.8357 -2.3000 -2.3000 -2.3000 -2.3000 -1.7347 -1.7347 -1.7347 -1.7347 -1.3283 -1.3283 -1.3283 -1.3283 -1.0312 -1.0312 -1.0312 -1.0312 -0.8026 -0.8026 -0.8026 -0.8026 -0.5563 -0.5563 -0.5563 -0.5563 -0.5529 -0.5529 -0.5529 -0.5529 2.7933 2.7933 2.7933 2.7933 4.0733 4.0733 4.0733 4.0733 4.1716 4.1716 4.1716 4.1716 5.0531 5.0531 5.0531 5.0531 5.1574 5.1574 5.1574 5.1574 5.2254 5.2254 5.2254 5.2254 6.3291 6.3291 6.3291 6.3291 6.6079 6.6079 6.6079 6.6079 6.7792 6.7792 6.7792 6.7792 7.4719 7.4719 7.4719 7.4719 7.5584 7.5584 7.5584 7.5584 9.6078 9.6078 9.6078 9.6078 9.7936 9.7936 9.7936 9.7936 10.0038 10.0038 10.0038 10.0038 10.3886 10.3886 10.3886 10.3886 10.7535 10.8594 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 0.9984 0.9984 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2653 ( 27268 PWs) bands (ev): -14.0894 -14.0894 -14.0894 -14.0894 -13.5777 -13.5777 -13.5777 -13.5777 -13.5081 -13.5081 -13.5081 -13.5081 -9.8191 -9.8191 -9.8191 -9.8191 -9.5125 -9.5125 -9.5125 -9.5125 -3.0977 -3.0977 -3.0977 -3.0977 -2.7417 -2.7417 -2.7417 -2.7417 -2.3832 -2.3832 -2.3832 -2.3832 -1.6927 -1.6927 -1.6927 -1.6927 -1.4108 -1.4108 -1.4108 -1.4108 -1.0142 -1.0142 -1.0142 -1.0142 -0.8049 -0.8049 -0.8049 -0.8049 -0.6032 -0.6032 -0.6032 -0.6032 -0.5596 -0.5596 -0.5596 -0.5596 2.7931 2.7931 2.7931 2.7931 4.0740 4.0740 4.0740 4.0740 4.1842 4.1842 4.1842 4.1842 5.0971 5.0971 5.0971 5.0971 5.1320 5.1320 5.1320 5.1320 5.2198 5.2198 5.2198 5.2198 6.4257 6.4257 6.4257 6.4257 6.6334 6.6334 6.6334 6.6334 6.8064 6.8064 6.8064 6.8064 7.4592 7.4592 7.4592 7.4592 7.5621 7.5621 7.5621 7.5621 9.4702 9.4702 9.4702 9.4702 9.6922 9.6922 9.6922 9.6922 9.9251 9.9251 9.9251 9.9251 10.4336 10.4336 10.4336 10.4336 10.7715 10.7715 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 0.9979 0.9979 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.6461 ev ! total energy = -567.59913879 Ry Harris-Foulkes estimate = -567.59913880 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -202.15047671 Ry hartree contribution = 163.65179281 Ry xc contribution = -151.15390429 Ry ewald contribution = -377.94494165 Ry smearing contrib. (-TS) = -0.00160896 Ry convergence has been achieved in 17 iterations Writing output data file Cs3NiO2.save init_run : 4.57s CPU 4.70s WALL ( 1 calls) electrons : 233.10s CPU 234.99s WALL ( 1 calls) Called by init_run: wfcinit : 3.42s CPU 3.44s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 199.40s CPU 200.67s WALL ( 17 calls) sum_band : 23.06s CPU 23.31s WALL ( 17 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 18 calls) v_h : 0.02s CPU 0.02s WALL ( 18 calls) v_xc : 0.16s CPU 0.16s WALL ( 18 calls) newd : 10.68s CPU 10.71s WALL ( 18 calls) mix_rho : 0.20s CPU 0.19s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.85s CPU 0.84s WALL ( 420 calls) cegterg : 182.14s CPU 183.32s WALL ( 204 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.73s WALL ( 204 calls) addusdens : 0.89s CPU 0.90s WALL ( 17 calls) Called by *egterg: h_psi : 122.38s CPU 123.59s WALL ( 1175 calls) s_psi : 8.63s CPU 8.59s WALL ( 1175 calls) g_psi : 0.20s CPU 0.21s WALL ( 959 calls) cdiaghg : 29.90s CPU 29.94s WALL ( 1163 calls) cegterg:over : 8.32s CPU 8.44s WALL ( 959 calls) cegterg:upda : 7.76s CPU 7.75s WALL ( 959 calls) cegterg:last : 3.20s CPU 3.19s WALL ( 227 calls) cdiaghg:chol : 1.44s CPU 1.41s WALL ( 1163 calls) cdiaghg:inve : 1.01s CPU 1.02s WALL ( 1163 calls) cdiaghg:para : 2.08s CPU 2.08s WALL ( 2326 calls) Called by h_psi: h_psi:vloc : 94.90s CPU 96.02s WALL ( 1175 calls) h_psi:vnl : 27.18s CPU 27.22s WALL ( 1175 calls) add_vuspsi : 15.25s CPU 15.29s WALL ( 1175 calls) General routines calbec : 15.97s CPU 15.96s WALL ( 1379 calls) fft : 0.40s CPU 0.41s WALL ( 542 calls) ffts : 0.12s CPU 0.11s WALL ( 140 calls) fftw : 106.23s CPU 107.52s WALL ( 320572 calls) interpolate : 0.23s CPU 0.23s WALL ( 140 calls) Parallel routines fft_scatter : 53.33s CPU 54.50s WALL ( 321254 calls) PWSCF : 4m 4.99s CPU 4m 9.28s WALL This run was terminated on: 14:36:26 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=