Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:35: 0 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 43 12 2575 1122 172 Max 76 44 13 2578 1143 177 Sum 2713 1555 439 92769 40821 6231 bravais-lattice index = 14 lattice parameter (alat) = 10.9879 a.u. unit-cell volume = 938.0530 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 10.987886 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 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. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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: 92769 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 40821 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 288, 116) NL pseudopotentials 0.61 Mb ( 144, 276) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2576) G-vector shells 0.00 Mb ( 586) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.04 Mb ( 288, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.98 Mb ( 276, 2, 116) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 95.99759, renormalised to 96.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 48.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 10.1 secs total energy = -683.55771496 Ry Harris-Foulkes estimate = -685.15836522 Ry estimated scf accuracy < 2.23143451 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-03, avg # of iterations = 4.1 total cpu time spent up to now is 20.3 secs total energy = -684.19195263 Ry Harris-Foulkes estimate = -685.48508831 Ry estimated scf accuracy < 2.73405326 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-03, avg # of iterations = 3.1 total cpu time spent up to now is 26.0 secs total energy = -684.50043056 Ry Harris-Foulkes estimate = -684.65194248 Ry estimated scf accuracy < 1.35082503 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 3.1 total cpu time spent up to now is 31.6 secs total energy = -684.61381445 Ry Harris-Foulkes estimate = -684.77956247 Ry estimated scf accuracy < 2.58814459 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 1.0 total cpu time spent up to now is 36.3 secs total energy = -684.68574411 Ry Harris-Foulkes estimate = -684.70251480 Ry estimated scf accuracy < 0.09034676 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-05, avg # of iterations = 4.6 total cpu time spent up to now is 46.9 secs total energy = -684.76165537 Ry Harris-Foulkes estimate = -684.78493330 Ry estimated scf accuracy < 0.17839620 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-05, avg # of iterations = 1.0 total cpu time spent up to now is 51.6 secs total energy = -684.75858519 Ry Harris-Foulkes estimate = -684.76636029 Ry estimated scf accuracy < 0.04376638 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-05, avg # of iterations = 2.0 total cpu time spent up to now is 57.3 secs total energy = -684.76332087 Ry Harris-Foulkes estimate = -684.76452303 Ry estimated scf accuracy < 0.01590251 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 1.1 total cpu time spent up to now is 62.0 secs total energy = -684.76327595 Ry Harris-Foulkes estimate = -684.76381987 Ry estimated scf accuracy < 0.01110245 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 66.7 secs total energy = -684.76374511 Ry Harris-Foulkes estimate = -684.76385454 Ry estimated scf accuracy < 0.00502665 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-06, avg # of iterations = 1.4 total cpu time spent up to now is 71.5 secs total energy = -684.76386233 Ry Harris-Foulkes estimate = -684.76387415 Ry estimated scf accuracy < 0.00033241 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-07, avg # of iterations = 4.2 total cpu time spent up to now is 79.9 secs total energy = -684.76398921 Ry Harris-Foulkes estimate = -684.76398166 Ry estimated scf accuracy < 0.00014435 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.1 total cpu time spent up to now is 84.6 secs total energy = -684.76392688 Ry Harris-Foulkes estimate = -684.76398995 Ry estimated scf accuracy < 0.00013807 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 3.0 total cpu time spent up to now is 90.2 secs total energy = -684.76395244 Ry Harris-Foulkes estimate = -684.76395303 Ry estimated scf accuracy < 0.00000326 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-09, avg # of iterations = 4.0 total cpu time spent up to now is 100.4 secs total energy = -684.76395768 Ry Harris-Foulkes estimate = -684.76396011 Ry estimated scf accuracy < 0.00000796 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-09, avg # of iterations = 3.3 total cpu time spent up to now is 106.1 secs total energy = -684.76395826 Ry Harris-Foulkes estimate = -684.76395818 Ry estimated scf accuracy < 0.00000123 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 3.0 total cpu time spent up to now is 112.9 secs total energy = -684.76395806 Ry Harris-Foulkes estimate = -684.76395857 Ry estimated scf accuracy < 0.00000132 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 2.4 total cpu time spent up to now is 118.6 secs total energy = -684.76395823 Ry Harris-Foulkes estimate = -684.76395824 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 4.0 total cpu time spent up to now is 129.2 secs total energy = -684.76395832 Ry Harris-Foulkes estimate = -684.76395836 Ry estimated scf accuracy < 0.00000017 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 3.4 total cpu time spent up to now is 137.0 secs total energy = -684.76395831 Ry Harris-Foulkes estimate = -684.76395832 Ry estimated scf accuracy < 0.00000004 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 1.7 total cpu time spent up to now is 142.0 secs total energy = -684.76395831 Ry Harris-Foulkes estimate = -684.76395831 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 3.1 total cpu time spent up to now is 149.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5029 PWs) bands (ev): -11.4365 -11.4365 -10.2470 -10.2470 -9.6382 -9.6382 -9.6251 -9.6251 -9.6251 -9.6251 -9.4498 -9.4498 -9.4366 -9.4366 -9.4366 -9.4366 -0.9911 -0.9911 -0.2064 -0.2064 1.6132 1.6132 1.6510 1.6510 1.6510 1.6510 3.3819 3.3819 3.3819 3.3819 3.9017 3.9017 3.9535 3.9535 3.9535 3.9535 4.3674 4.3674 4.3863 4.3863 4.3863 4.3863 5.1673 5.1673 5.1673 5.1673 5.3465 5.3465 5.3466 5.3466 5.3527 5.3527 5.9225 5.9225 5.9481 5.9481 5.9481 5.9481 6.8083 6.8083 6.8488 6.8488 6.8488 6.8488 7.3301 7.3301 7.8566 7.8566 7.8566 7.8566 8.3088 8.3088 8.3088 8.3088 8.4338 8.4338 8.9016 8.9016 8.9016 8.9016 8.9325 8.9325 8.9518 8.9518 9.0993 9.0993 9.0993 9.0993 10.1864 10.1864 10.1864 10.1864 10.3161 10.3161 10.3161 10.3161 10.3485 10.3485 10.4205 10.4205 10.4205 10.4205 10.4498 10.4498 10.8476 10.8476 12.0603 12.0603 14.2109 14.2109 14.3113 14.3113 14.3113 14.3113 16.1888 16.2689 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 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5071 PWs) bands (ev): -11.3200 -11.3200 -10.2933 -10.2933 -9.7642 -9.7642 -9.6190 -9.6190 -9.6104 -9.6104 -9.4681 -9.4681 -9.4572 -9.4572 -9.4495 -9.4495 -0.7226 -0.7226 -0.0988 -0.0988 1.8271 1.8271 1.8562 1.8562 1.9121 1.9121 3.3941 3.3941 3.3987 3.3987 3.4033 3.4033 3.7782 3.7782 3.8102 3.8102 4.2857 4.2857 4.4773 4.4773 4.4894 4.4894 5.1154 5.1154 5.1160 5.1160 5.2390 5.2390 5.2738 5.2738 5.2852 5.2852 5.7364 5.7364 5.7602 5.7602 6.0880 6.0880 6.0993 6.0993 6.7009 6.7009 6.7211 6.7211 7.6002 7.6002 8.0186 8.0186 8.0237 8.0237 8.3745 8.3745 8.3820 8.3820 8.5017 8.5017 8.8548 8.8548 8.8610 8.8610 8.9093 8.9093 8.9140 8.9140 9.0351 9.0351 9.1028 9.1028 10.0028 10.0028 10.1528 10.1528 10.1578 10.1578 10.2084 10.2084 10.2185 10.2185 10.3114 10.3114 10.3393 10.3393 10.3718 10.3718 11.4398 11.4398 12.6806 12.6806 14.5251 14.5251 14.6249 14.6249 14.6341 14.6341 16.1955 16.1955 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 0.9966 0.9966 0.0048 0.0048 0.0033 0.0033 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5075 PWs) bands (ev): -11.0212 -11.0212 -10.5092 -10.5092 -9.9462 -9.9462 -9.5796 -9.5796 -9.5702 -9.5702 -9.5157 -9.5157 -9.5068 -9.5068 -9.4688 -9.4688 -0.1547 -0.1547 0.0675 0.0675 2.3755 2.3755 2.4035 2.4035 2.4045 2.4045 2.6765 2.6765 3.0882 3.0882 3.1047 3.1047 3.6795 3.6795 3.7015 3.7015 4.1047 4.1047 4.6742 4.6742 4.6858 4.6858 4.9186 4.9186 4.9254 4.9254 4.9366 4.9366 5.0524 5.0524 5.0533 5.0533 5.1164 5.1164 5.6787 5.6787 5.6976 5.6976 6.2789 6.2789 6.5232 6.5232 6.5358 6.5358 7.9973 7.9973 8.1982 8.1982 8.2049 8.2049 8.4497 8.4497 8.5480 8.5480 8.6142 8.6142 8.6608 8.6608 8.7376 8.7376 8.7913 8.7913 8.9064 8.9064 9.0192 9.0192 9.1136 9.1136 9.6634 9.6634 9.9633 9.9633 9.9726 9.9726 10.1017 10.1017 10.1174 10.1174 10.2239 10.2239 10.2487 10.2487 10.2685 10.2685 12.4858 12.4858 13.1944 13.1944 15.1399 15.1399 15.2195 15.2195 15.5545 15.5545 16.1138 16.1138 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 0.9998 0.9998 0.9996 0.9996 0.1688 0.1688 0.0605 0.0605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5071 PWs) bands (ev): -11.3200 -11.3200 -10.2933 -10.2933 -9.7641 -9.7641 -9.6190 -9.6190 -9.6104 -9.6104 -9.4681 -9.4681 -9.4572 -9.4572 -9.4495 -9.4495 -0.7226 -0.7226 -0.0988 -0.0988 1.8270 1.8270 1.8562 1.8562 1.9121 1.9121 3.3941 3.3941 3.3987 3.3987 3.4033 3.4033 3.7782 3.7782 3.8102 3.8102 4.2857 4.2857 4.4773 4.4773 4.4894 4.4894 5.1154 5.1154 5.1160 5.1160 5.2390 5.2390 5.2738 5.2738 5.2852 5.2852 5.7364 5.7364 5.7602 5.7602 6.0880 6.0880 6.0993 6.0993 6.7009 6.7009 6.7211 6.7211 7.6002 7.6002 8.0186 8.0186 8.0237 8.0237 8.3745 8.3745 8.3820 8.3820 8.5017 8.5017 8.8548 8.8548 8.8610 8.8610 8.9093 8.9093 8.9140 8.9140 9.0351 9.0351 9.1028 9.1028 10.0028 10.0028 10.1528 10.1528 10.1578 10.1578 10.2084 10.2084 10.2185 10.2185 10.3114 10.3114 10.3393 10.3393 10.3718 10.3718 11.4398 11.4398 12.6806 12.6806 14.5251 14.5251 14.6249 14.6249 14.6341 14.6341 16.1955 16.1955 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 0.9966 0.9966 0.0048 0.0048 0.0033 0.0033 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5077 PWs) bands (ev): -11.2823 -11.2823 -10.2973 -10.2973 -9.7094 -9.7094 -9.6660 -9.6660 -9.6593 -9.6593 -9.5665 -9.5665 -9.4189 -9.4189 -9.4114 -9.4114 -0.6332 -0.6332 -0.0475 -0.0475 1.7865 1.7865 1.9870 1.9870 2.0091 2.0091 3.3678 3.3678 3.3908 3.3908 3.5368 3.5368 3.6594 3.6594 3.6935 3.6935 4.3712 4.3712 4.3881 4.3881 4.4319 4.4319 4.9975 4.9975 5.1868 5.1868 5.2647 5.2647 5.2727 5.2727 5.3639 5.3639 5.5250 5.5250 5.8890 5.8890 5.9050 5.9050 6.0757 6.0757 6.5670 6.5670 6.5943 6.5943 7.6416 7.6416 8.0418 8.0418 8.1215 8.1215 8.2868 8.2868 8.4808 8.4808 8.5736 8.5736 8.8621 8.8621 8.8623 8.8623 8.8801 8.8801 8.9185 8.9185 9.0465 9.0465 9.0732 9.0732 9.8709 9.8709 9.9615 9.9615 10.1125 10.1125 10.1268 10.1268 10.1997 10.1997 10.3475 10.3475 10.3561 10.3561 10.3847 10.3847 11.7236 11.7236 12.8727 12.8727 14.5693 14.5693 14.7619 14.7619 14.8117 14.8117 16.2483 16.2483 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 0.9998 0.9998 0.0841 0.0841 0.0311 0.0311 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5106 PWs) bands (ev): -11.0425 -11.0425 -10.4160 -10.4160 -9.9333 -9.9333 -9.6829 -9.6829 -9.6667 -9.6667 -9.5530 -9.5530 -9.4214 -9.4214 -9.4147 -9.4147 -0.1535 -0.1535 0.1446 0.1446 2.0183 2.0183 2.4725 2.4725 2.5325 2.5325 2.6413 2.6413 3.2793 3.2793 3.4116 3.4116 3.5772 3.5772 3.7088 3.7088 4.2016 4.2016 4.4375 4.4375 4.5551 4.5551 4.7767 4.7767 4.9725 4.9725 5.1271 5.1271 5.1572 5.1572 5.1898 5.1898 5.2269 5.2269 5.4961 5.4961 5.8019 5.8019 6.0247 6.0247 6.2859 6.2859 6.3984 6.3984 7.9355 7.9355 8.2512 8.2512 8.3011 8.3011 8.3562 8.3562 8.5695 8.5695 8.6631 8.6631 8.7443 8.7443 8.7651 8.7651 8.9062 8.9062 8.9249 8.9249 9.0072 9.0072 9.0823 9.0823 9.5996 9.5996 9.8572 9.8572 9.8915 9.8915 9.9300 9.9300 10.1427 10.1427 10.1546 10.1546 10.2617 10.2617 10.3277 10.3277 12.6498 12.6498 13.4980 13.4980 15.0299 15.0299 15.3256 15.3256 15.3800 15.3800 16.2782 16.2782 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 0.0099 0.0099 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 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 ( 5115 PWs) bands (ev): -10.8568 -10.8568 -10.5570 -10.5570 -10.0517 -10.0517 -9.7116 -9.7116 -9.6209 -9.6209 -9.4765 -9.4765 -9.4683 -9.4683 -9.4314 -9.4314 0.1377 0.1377 0.1824 0.1824 2.1033 2.1033 2.4394 2.4394 2.6010 2.6010 2.9877 2.9877 3.1290 3.1290 3.1547 3.1547 3.6616 3.6616 3.7678 3.7678 3.9862 3.9862 4.5042 4.5042 4.6073 4.6073 4.6431 4.6431 4.7608 4.7608 4.8576 4.8576 5.0933 5.0933 5.1187 5.1187 5.2100 5.2100 5.6014 5.6014 5.6792 5.6792 6.0914 6.0914 6.0993 6.0993 6.4138 6.4138 8.1507 8.1507 8.2720 8.2720 8.3494 8.3494 8.4224 8.4224 8.5388 8.5388 8.6485 8.6485 8.7528 8.7528 8.7833 8.7833 8.8328 8.8328 8.9225 8.9225 9.0035 9.0035 9.0861 9.0861 9.6361 9.6361 9.8700 9.8700 9.8828 9.8828 9.9072 9.9072 9.9752 9.9752 10.0915 10.0915 10.1715 10.1715 10.2423 10.2423 13.1114 13.1114 13.5258 13.5258 15.1028 15.1028 15.5114 15.5114 16.2005 16.2005 16.3547 16.3547 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 0.9996 0.9996 0.3016 0.3016 0.0012 0.0012 0.0000 0.0000 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 ( 5090 PWs) bands (ev): -11.1407 -11.1407 -10.3676 -10.3676 -9.9141 -9.9141 -9.6795 -9.6795 -9.5418 -9.5418 -9.5414 -9.5414 -9.4931 -9.4931 -9.4061 -9.4061 -0.3420 -0.3420 0.0513 0.0513 2.0744 2.0744 2.1521 2.1521 2.3493 2.3493 2.8111 2.8111 3.3568 3.3568 3.3811 3.3811 3.6354 3.6354 3.7072 3.7072 4.2533 4.2533 4.4337 4.4337 4.6300 4.6300 4.9234 4.9234 5.0411 5.0411 5.1191 5.1191 5.1411 5.1411 5.1743 5.1743 5.3819 5.3819 5.6560 5.6560 5.9409 5.9409 5.9689 5.9689 6.3233 6.3233 6.5898 6.5898 7.8840 7.8840 8.1703 8.1703 8.2207 8.2207 8.3800 8.3800 8.5107 8.5107 8.5961 8.5961 8.6882 8.6882 8.8654 8.8654 8.8961 8.8961 8.9208 8.9208 8.9929 8.9929 9.0805 9.0805 9.7798 9.7798 10.0248 10.0248 10.0876 10.0876 10.1191 10.1191 10.1259 10.1259 10.1327 10.1327 10.1831 10.1831 10.2613 10.2613 12.2152 12.2152 13.2889 13.2889 14.9264 14.9264 15.0346 15.0346 15.1244 15.1244 16.3029 16.3029 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 0.9831 0.9831 0.3647 0.3647 0.0537 0.0537 0.0334 0.0334 0.0205 0.0205 0.0005 0.0005 0.0000 0.0000 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 ( 5075 PWs) bands (ev): -11.0212 -11.0212 -10.5092 -10.5092 -9.9461 -9.9461 -9.5796 -9.5796 -9.5702 -9.5702 -9.5157 -9.5157 -9.5069 -9.5069 -9.4688 -9.4688 -0.1547 -0.1547 0.0675 0.0675 2.3755 2.3755 2.4035 2.4035 2.4045 2.4045 2.6765 2.6765 3.0882 3.0882 3.1047 3.1047 3.6795 3.6795 3.7015 3.7015 4.1047 4.1047 4.6742 4.6742 4.6858 4.6858 4.9186 4.9186 4.9254 4.9254 4.9366 4.9366 5.0524 5.0524 5.0533 5.0533 5.1164 5.1164 5.6787 5.6787 5.6976 5.6976 6.2789 6.2789 6.5233 6.5233 6.5359 6.5359 7.9973 7.9973 8.1982 8.1982 8.2049 8.2049 8.4497 8.4497 8.5480 8.5480 8.6142 8.6142 8.6608 8.6608 8.7376 8.7376 8.7913 8.7913 8.9064 8.9064 9.0192 9.0192 9.1136 9.1136 9.6634 9.6634 9.9633 9.9633 9.9726 9.9726 10.1017 10.1017 10.1174 10.1174 10.2239 10.2239 10.2487 10.2487 10.2685 10.2685 12.4858 12.4858 13.1944 13.1944 15.1399 15.1399 15.2195 15.2195 15.5545 15.5545 16.1138 16.1138 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 0.9998 0.9998 0.9996 0.9996 0.1688 0.1688 0.0605 0.0605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5106 PWs) bands (ev): -11.0425 -11.0425 -10.4160 -10.4160 -9.9333 -9.9333 -9.6829 -9.6829 -9.6667 -9.6667 -9.5530 -9.5530 -9.4214 -9.4214 -9.4147 -9.4147 -0.1535 -0.1535 0.1446 0.1446 2.0183 2.0183 2.4725 2.4725 2.5325 2.5325 2.6413 2.6413 3.2793 3.2793 3.4116 3.4116 3.5772 3.5772 3.7088 3.7088 4.2016 4.2016 4.4375 4.4375 4.5551 4.5551 4.7767 4.7767 4.9725 4.9725 5.1271 5.1271 5.1572 5.1572 5.1898 5.1898 5.2269 5.2269 5.4961 5.4961 5.8019 5.8019 6.0246 6.0246 6.2859 6.2859 6.3984 6.3984 7.9355 7.9355 8.2512 8.2512 8.3011 8.3011 8.3562 8.3562 8.5695 8.5695 8.6631 8.6631 8.7443 8.7443 8.7651 8.7651 8.9062 8.9062 8.9249 8.9249 9.0072 9.0072 9.0823 9.0823 9.5996 9.5996 9.8572 9.8572 9.8915 9.8915 9.9300 9.9300 10.1427 10.1427 10.1546 10.1546 10.2617 10.2617 10.3277 10.3277 12.6498 12.6498 13.4980 13.4980 15.0299 15.0299 15.3256 15.3256 15.3800 15.3800 16.2782 16.2782 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 0.0099 0.0099 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 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 ( 5105 PWs) bands (ev): -10.8877 -10.8877 -10.4829 -10.4829 -9.8396 -9.8396 -9.8066 -9.8066 -9.7161 -9.7161 -9.7132 -9.7132 -9.3763 -9.3763 -9.3731 -9.3731 0.1214 0.1214 0.3163 0.3163 1.9515 1.9515 2.3829 2.3829 2.7785 2.7785 2.8018 2.8018 3.3615 3.3615 3.3997 3.3997 3.8068 3.8068 3.9895 3.9895 4.0637 4.0637 4.0820 4.0820 4.4363 4.4363 4.5242 4.5242 4.6821 4.6821 4.9632 4.9632 5.2412 5.2412 5.2467 5.2467 5.3235 5.3235 5.3704 5.3704 5.7394 5.7394 5.7504 5.7504 6.1601 6.1601 6.1775 6.1775 7.9315 7.9315 8.1368 8.1368 8.4908 8.4908 8.5240 8.5240 8.6897 8.6897 8.7103 8.7103 8.7344 8.7344 8.8523 8.8523 8.9553 8.9553 8.9731 8.9731 9.0411 9.0411 9.0477 9.0477 9.3187 9.3187 9.4313 9.4313 9.6262 9.6262 9.6293 9.6293 10.2303 10.2303 10.2933 10.2933 10.3296 10.3296 10.3311 10.3311 13.3220 13.3220 13.9077 13.9077 15.1311 15.1311 15.7314 15.7314 15.7538 15.7538 15.8473 15.8473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5090 PWs) bands (ev): -10.6803 -10.6803 -10.6210 -10.6210 -10.0620 -10.0620 -9.8259 -9.8259 -9.6974 -9.6974 -9.5439 -9.5439 -9.3975 -9.3975 -9.3937 -9.3937 0.3262 0.3262 0.3759 0.3759 1.9242 1.9242 2.1684 2.1684 2.8856 2.8856 3.1980 3.1980 3.3254 3.3254 3.4791 3.4791 3.5612 3.5612 3.9261 3.9261 4.0636 4.0636 4.1185 4.1185 4.4142 4.4142 4.5572 4.5572 4.5750 4.5750 4.6606 4.6606 5.1965 5.1965 5.2063 5.2063 5.4372 5.4372 5.4603 5.4603 5.5587 5.5587 5.8425 5.8425 5.8669 5.8669 6.2001 6.2001 8.1261 8.1261 8.1573 8.1573 8.5329 8.5329 8.5451 8.5451 8.5896 8.5896 8.7584 8.7584 8.7906 8.7906 8.8398 8.8398 8.9490 8.9490 8.9738 8.9738 9.0201 9.0201 9.0418 9.0418 9.4404 9.4404 9.4624 9.4624 9.5929 9.5929 9.6229 9.6229 10.1258 10.1258 10.1662 10.1662 10.1981 10.1981 10.3215 10.3215 13.7663 13.7663 13.8716 13.8716 15.0306 15.0306 15.8335 15.8335 15.8545 15.8545 16.5573 16.5573 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 0.0335 0.0335 0.0018 0.0018 0.0002 0.0002 0.0000 0.0000 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 ( 5115 PWs) bands (ev): -10.8568 -10.8568 -10.5570 -10.5570 -10.0516 -10.0516 -9.7116 -9.7116 -9.6209 -9.6209 -9.4765 -9.4765 -9.4683 -9.4683 -9.4314 -9.4314 0.1377 0.1377 0.1824 0.1824 2.1033 2.1033 2.4394 2.4394 2.6010 2.6010 2.9877 2.9877 3.1290 3.1290 3.1547 3.1547 3.6616 3.6616 3.7679 3.7679 3.9862 3.9862 4.5042 4.5042 4.6073 4.6073 4.6431 4.6431 4.7608 4.7608 4.8576 4.8576 5.0933 5.0933 5.1187 5.1187 5.2100 5.2100 5.6014 5.6014 5.6792 5.6792 6.0914 6.0914 6.0993 6.0993 6.4138 6.4138 8.1507 8.1507 8.2720 8.2720 8.3494 8.3494 8.4224 8.4224 8.5388 8.5388 8.6485 8.6485 8.7528 8.7528 8.7833 8.7833 8.8328 8.8328 8.9225 8.9225 9.0035 9.0035 9.0861 9.0861 9.6361 9.6361 9.8700 9.8700 9.8828 9.8828 9.9072 9.9072 9.9752 9.9752 10.0915 10.0915 10.1715 10.1715 10.2423 10.2423 13.1114 13.1114 13.5258 13.5258 15.1028 15.1028 15.5114 15.5114 16.2005 16.2005 16.3547 16.3547 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 0.9996 0.9996 0.3016 0.3016 0.0012 0.0012 0.0000 0.0000 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 ( 5106 PWs) bands (ev): -11.0425 -11.0425 -10.4160 -10.4160 -9.9333 -9.9333 -9.6829 -9.6829 -9.6667 -9.6667 -9.5530 -9.5530 -9.4214 -9.4214 -9.4147 -9.4147 -0.1535 -0.1535 0.1446 0.1446 2.0183 2.0183 2.4725 2.4725 2.5325 2.5325 2.6413 2.6413 3.2793 3.2793 3.4116 3.4116 3.5772 3.5772 3.7088 3.7088 4.2016 4.2016 4.4375 4.4375 4.5551 4.5551 4.7767 4.7767 4.9725 4.9725 5.1271 5.1271 5.1572 5.1572 5.1898 5.1898 5.2269 5.2269 5.4961 5.4961 5.8019 5.8019 6.0246 6.0246 6.2859 6.2859 6.3984 6.3984 7.9355 7.9355 8.2512 8.2512 8.3011 8.3011 8.3562 8.3562 8.5695 8.5695 8.6631 8.6631 8.7443 8.7443 8.7651 8.7651 8.9062 8.9062 8.9249 8.9249 9.0072 9.0072 9.0823 9.0823 9.5996 9.5996 9.8572 9.8572 9.8915 9.8915 9.9300 9.9300 10.1427 10.1427 10.1546 10.1546 10.2617 10.2617 10.3277 10.3277 12.6498 12.6498 13.4980 13.4980 15.0299 15.0299 15.3256 15.3256 15.3800 15.3800 16.2782 16.2782 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 0.0099 0.0099 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 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 ( 5090 PWs) bands (ev): -11.1407 -11.1407 -10.3676 -10.3676 -9.9141 -9.9141 -9.6795 -9.6795 -9.5419 -9.5419 -9.5414 -9.5414 -9.4931 -9.4931 -9.4061 -9.4061 -0.3420 -0.3420 0.0513 0.0513 2.0744 2.0744 2.1521 2.1521 2.3493 2.3493 2.8111 2.8111 3.3568 3.3568 3.3811 3.3811 3.6354 3.6354 3.7072 3.7072 4.2533 4.2533 4.4337 4.4337 4.6300 4.6300 4.9234 4.9234 5.0411 5.0411 5.1191 5.1191 5.1411 5.1411 5.1743 5.1743 5.3819 5.3819 5.6560 5.6560 5.9409 5.9409 5.9689 5.9689 6.3233 6.3233 6.5898 6.5898 7.8840 7.8840 8.1703 8.1703 8.2207 8.2207 8.3800 8.3800 8.5107 8.5107 8.5961 8.5961 8.6882 8.6882 8.8654 8.8654 8.8961 8.8961 8.9208 8.9208 8.9929 8.9929 9.0805 9.0805 9.7798 9.7798 10.0248 10.0248 10.0876 10.0876 10.1191 10.1191 10.1259 10.1259 10.1327 10.1327 10.1831 10.1831 10.2613 10.2613 12.2152 12.2152 13.2889 13.2889 14.9264 14.9264 15.0346 15.0346 15.1244 15.1244 16.3029 16.3029 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 0.9831 0.9831 0.3648 0.3648 0.0537 0.0537 0.0334 0.0334 0.0205 0.0205 0.0005 0.0005 0.0000 0.0000 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 ( 5116 PWs) bands (ev): -10.7998 -10.7998 -10.5201 -10.5201 -10.0536 -10.0536 -9.8970 -9.8970 -9.5626 -9.5626 -9.5177 -9.5177 -9.4440 -9.4440 -9.4088 -9.4088 0.2433 0.2433 0.3106 0.3106 2.0637 2.0637 2.0970 2.0970 2.8865 2.8865 3.1274 3.1274 3.2067 3.2067 3.4094 3.4094 3.5673 3.5673 3.8725 3.8725 3.9191 3.9191 4.2965 4.2965 4.4934 4.4934 4.6275 4.6275 4.6322 4.6322 4.8525 4.8525 5.1546 5.1546 5.2289 5.2289 5.2956 5.2956 5.4518 5.4518 5.7636 5.7636 5.8108 5.8108 5.9912 5.9912 6.1584 6.1584 8.1643 8.1643 8.3132 8.3132 8.3616 8.3616 8.4728 8.4728 8.5578 8.5578 8.7157 8.7157 8.7778 8.7778 8.8611 8.8611 8.9274 8.9274 8.9701 8.9701 8.9787 8.9787 9.0447 9.0447 9.5329 9.5329 9.6699 9.6699 9.7407 9.7407 9.7458 9.7458 10.0429 10.0429 10.0860 10.0860 10.2098 10.2098 10.2158 10.2158 13.4413 13.4413 13.8734 13.8734 15.1304 15.1304 15.3390 15.3390 16.2753 16.2753 16.7238 16.7238 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 0.9390 0.9390 0.3921 0.3921 0.0001 0.0001 0.0000 0.0000 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 ( 5115 PWs) bands (ev): -10.8568 -10.8568 -10.5570 -10.5570 -10.0516 -10.0516 -9.7116 -9.7116 -9.6209 -9.6209 -9.4765 -9.4765 -9.4683 -9.4683 -9.4314 -9.4314 0.1377 0.1377 0.1824 0.1824 2.1033 2.1033 2.4394 2.4394 2.6010 2.6010 2.9878 2.9878 3.1290 3.1290 3.1547 3.1547 3.6616 3.6616 3.7679 3.7679 3.9862 3.9862 4.5042 4.5042 4.6073 4.6073 4.6431 4.6431 4.7608 4.7608 4.8576 4.8576 5.0933 5.0933 5.1187 5.1187 5.2100 5.2100 5.6014 5.6014 5.6791 5.6791 6.0914 6.0914 6.0993 6.0993 6.4138 6.4138 8.1507 8.1507 8.2720 8.2720 8.3494 8.3494 8.4224 8.4224 8.5388 8.5388 8.6485 8.6485 8.7528 8.7528 8.7833 8.7833 8.8328 8.8328 8.9225 8.9225 9.0035 9.0035 9.0861 9.0861 9.6361 9.6361 9.8700 9.8700 9.8828 9.8828 9.9072 9.9072 9.9752 9.9752 10.0915 10.0915 10.1715 10.1715 10.2423 10.2423 13.1114 13.1114 13.5258 13.5258 15.1028 15.1028 15.5114 15.5114 16.2005 16.2005 16.3547 16.3547 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 0.9996 0.9996 0.3016 0.3016 0.0012 0.0012 0.0000 0.0000 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 ( 5116 PWs) bands (ev): -10.7998 -10.7998 -10.5201 -10.5201 -10.0536 -10.0536 -9.8970 -9.8970 -9.5626 -9.5626 -9.5177 -9.5177 -9.4440 -9.4440 -9.4088 -9.4088 0.2433 0.2433 0.3106 0.3106 2.0637 2.0637 2.0970 2.0970 2.8865 2.8865 3.1274 3.1274 3.2067 3.2067 3.4094 3.4094 3.5673 3.5673 3.8725 3.8725 3.9191 3.9191 4.2965 4.2965 4.4934 4.4934 4.6275 4.6275 4.6322 4.6322 4.8525 4.8525 5.1546 5.1546 5.2289 5.2289 5.2956 5.2956 5.4518 5.4518 5.7636 5.7636 5.8108 5.8108 5.9912 5.9912 6.1584 6.1584 8.1643 8.1643 8.3132 8.3132 8.3616 8.3616 8.4728 8.4728 8.5578 8.5578 8.7157 8.7157 8.7778 8.7778 8.8611 8.8611 8.9274 8.9274 8.9701 8.9701 8.9787 8.9787 9.0447 9.0447 9.5329 9.5329 9.6699 9.6699 9.7407 9.7407 9.7458 9.7458 10.0429 10.0429 10.0860 10.0860 10.2098 10.2098 10.2158 10.2158 13.4413 13.4413 13.8734 13.8734 15.1304 15.1304 15.3390 15.3390 16.2753 16.2753 16.7238 16.7238 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 0.9390 0.9390 0.3921 0.3921 0.0001 0.0001 0.0000 0.0000 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 ( 5090 PWs) bands (ev): -10.6803 -10.6803 -10.6211 -10.6211 -10.0620 -10.0620 -9.8258 -9.8258 -9.6975 -9.6975 -9.5439 -9.5439 -9.3975 -9.3975 -9.3937 -9.3937 0.3262 0.3262 0.3759 0.3759 1.9242 1.9242 2.1684 2.1684 2.8856 2.8856 3.1980 3.1980 3.3254 3.3254 3.4791 3.4791 3.5612 3.5612 3.9261 3.9261 4.0635 4.0635 4.1185 4.1185 4.4142 4.4142 4.5572 4.5572 4.5750 4.5750 4.6606 4.6606 5.1965 5.1965 5.2063 5.2063 5.4372 5.4372 5.4603 5.4603 5.5587 5.5587 5.8424 5.8424 5.8669 5.8669 6.2001 6.2001 8.1261 8.1261 8.1573 8.1573 8.5329 8.5329 8.5451 8.5451 8.5896 8.5896 8.7584 8.7584 8.7906 8.7906 8.8398 8.8398 8.9490 8.9490 8.9738 8.9738 9.0201 9.0201 9.0418 9.0418 9.4404 9.4404 9.4624 9.4624 9.5929 9.5929 9.6229 9.6229 10.1258 10.1258 10.1662 10.1662 10.1981 10.1981 10.3215 10.3215 13.7663 13.7663 13.8716 13.8716 15.0306 15.0306 15.8335 15.8335 15.8545 15.8545 16.5573 16.5573 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 0.0335 0.0335 0.0018 0.0018 0.0002 0.0002 0.0000 0.0000 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 10.0801 ev ! total energy = -684.76395831 Ry Harris-Foulkes estimate = -684.76395831 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -172.55817106 Ry hartree contribution = 182.88593078 Ry xc contribution = -240.06839847 Ry ewald contribution = -455.02230079 Ry smearing contrib. (-TS) = -0.00101877 Ry convergence has been achieved in 22 iterations Writing output data file Ni2GeO4.save init_run : 2.51s CPU 2.62s WALL ( 1 calls) electrons : 143.12s CPU 144.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.22s CPU 2.27s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 123.01s CPU 124.42s WALL ( 22 calls) sum_band : 18.24s CPU 18.46s WALL ( 22 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 23 calls) v_h : 0.01s CPU 0.01s WALL ( 23 calls) v_xc : 0.12s CPU 0.12s WALL ( 23 calls) newd : 1.66s CPU 1.69s WALL ( 23 calls) mix_rho : 0.08s CPU 0.10s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.30s WALL ( 855 calls) cegterg : 119.31s CPU 120.55s WALL ( 418 calls) Called by sum_band: sum_band:bec : 2.55s CPU 2.54s WALL ( 418 calls) addusdens : 0.96s CPU 0.97s WALL ( 22 calls) Called by *egterg: h_psi : 70.79s CPU 71.52s WALL ( 1545 calls) s_psi : 6.40s CPU 6.37s WALL ( 1545 calls) g_psi : 0.14s CPU 0.13s WALL ( 1108 calls) cdiaghg : 30.78s CPU 31.04s WALL ( 1526 calls) cegterg:over : 4.69s CPU 4.76s WALL ( 1108 calls) cegterg:upda : 3.25s CPU 3.30s WALL ( 1108 calls) cegterg:last : 1.62s CPU 1.65s WALL ( 435 calls) cdiaghg:chol : 1.96s CPU 1.90s WALL ( 1526 calls) cdiaghg:inve : 1.43s CPU 1.46s WALL ( 1526 calls) cdiaghg:para : 2.39s CPU 2.52s WALL ( 3052 calls) Called by h_psi: h_psi:vloc : 56.15s CPU 56.97s WALL ( 1545 calls) h_psi:vnl : 14.30s CPU 14.28s WALL ( 1545 calls) add_vuspsi : 7.31s CPU 7.28s WALL ( 1545 calls) General routines calbec : 9.72s CPU 9.71s WALL ( 1963 calls) fft : 0.23s CPU 0.26s WALL ( 697 calls) ffts : 0.04s CPU 0.04s WALL ( 180 calls) fftw : 62.17s CPU 63.28s WALL ( 596908 calls) interpolate : 0.11s CPU 0.11s WALL ( 180 calls) Parallel routines fft_scatter : 21.89s CPU 22.08s WALL ( 597785 calls) PWSCF : 2m29.23s CPU 2m32.29s WALL This run was terminated on: 18:37:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=