Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:49: 9 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 49 33 9 1366 749 117 Max 50 34 10 1370 767 121 Sum 1777 1189 349 49229 27221 4285 bravais-lattice index = 14 lattice parameter (alat) = 9.6891 a.u. unit-cell volume = 643.1766 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 9.689062 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 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 =( 0.7500000 ) ( 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 =( 1.0000000 ) ( 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 =( 0.7500000 ) ( 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 49229 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 27221 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 194, 72) NL pseudopotentials 0.30 Mb ( 97, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1367) G-vector shells 0.00 Mb ( 380) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 194, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.45 Mb ( 204, 2, 72) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 59.98929, renormalised to 60.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 35.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 12.9 secs total energy = -551.14923947 Ry Harris-Foulkes estimate = -552.55269191 Ry estimated scf accuracy < 1.67523001 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 10.2 total cpu time spent up to now is 27.9 secs total energy = -543.83103781 Ry Harris-Foulkes estimate = -560.41179155 Ry estimated scf accuracy < 130.66856873 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 7.4 total cpu time spent up to now is 37.9 secs total energy = -552.45463396 Ry Harris-Foulkes estimate = -552.56986628 Ry estimated scf accuracy < 0.30491348 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-04, avg # of iterations = 4.4 total cpu time spent up to now is 43.9 secs total energy = -552.48215617 Ry Harris-Foulkes estimate = -552.50841672 Ry estimated scf accuracy < 0.10674257 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 3.3 total cpu time spent up to now is 49.4 secs total energy = -552.48583324 Ry Harris-Foulkes estimate = -552.49446145 Ry estimated scf accuracy < 0.10418280 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 1.0 total cpu time spent up to now is 53.7 secs total energy = -552.48644325 Ry Harris-Foulkes estimate = -552.49030984 Ry estimated scf accuracy < 0.03689560 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-05, avg # of iterations = 1.8 total cpu time spent up to now is 58.3 secs total energy = -552.48221272 Ry Harris-Foulkes estimate = -552.48739650 Ry estimated scf accuracy < 0.02221261 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-05, avg # of iterations = 4.6 total cpu time spent up to now is 64.4 secs total energy = -552.48372558 Ry Harris-Foulkes estimate = -552.48504215 Ry estimated scf accuracy < 0.00318343 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-06, avg # of iterations = 5.2 total cpu time spent up to now is 72.8 secs total energy = -552.48541965 Ry Harris-Foulkes estimate = -552.48543821 Ry estimated scf accuracy < 0.00030213 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.04E-07, avg # of iterations = 3.2 total cpu time spent up to now is 78.5 secs total energy = -552.48543140 Ry Harris-Foulkes estimate = -552.48546459 Ry estimated scf accuracy < 0.00014234 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-07, avg # of iterations = 1.3 total cpu time spent up to now is 82.9 secs total energy = -552.48542918 Ry Harris-Foulkes estimate = -552.48543827 Ry estimated scf accuracy < 0.00003116 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-08, avg # of iterations = 3.8 total cpu time spent up to now is 88.7 secs total energy = -552.48543478 Ry Harris-Foulkes estimate = -552.48543519 Ry estimated scf accuracy < 0.00000143 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-09, avg # of iterations = 4.9 total cpu time spent up to now is 97.8 secs total energy = -552.48543592 Ry Harris-Foulkes estimate = -552.48543593 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 2.2 total cpu time spent up to now is 103.1 secs total energy = -552.48543587 Ry Harris-Foulkes estimate = -552.48543594 Ry estimated scf accuracy < 0.00000026 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 3.5 total cpu time spent up to now is 108.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -29.6017 -29.6017 -29.4607 -29.4607 -11.0253 -11.0253 -10.7364 -10.7364 -10.6595 -10.6595 -10.6595 -10.6595 -10.3588 -10.3588 -10.3588 -10.3588 3.9706 3.9706 7.5411 7.5411 7.8357 7.8357 7.8757 7.8757 7.8757 7.8757 8.5987 8.5987 8.5987 8.5987 8.6755 8.6755 8.6755 8.6755 8.7006 8.7006 9.9677 9.9677 9.9678 9.9678 10.0203 10.0203 10.0203 10.0203 10.0430 10.0430 10.1358 10.1358 10.1556 10.1556 10.1556 10.1556 10.8744 10.8744 10.9234 10.9234 10.9234 10.9234 11.3114 11.3114 11.3114 11.3114 11.3429 11.3429 11.3742 11.3742 11.3742 11.3742 11.5875 11.5875 13.3793 13.3793 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 3407 PWs) bands (ev): -29.5947 -29.5947 -29.4677 -29.4677 -11.0210 -11.0210 -10.7941 -10.7941 -10.6702 -10.6702 -10.5996 -10.5996 -10.3702 -10.3702 -10.3482 -10.3482 4.2349 4.2349 7.6014 7.6014 7.8639 7.8639 7.9040 7.9040 7.9181 7.9181 8.5271 8.5271 8.6519 8.6519 8.6970 8.6970 8.7157 8.7157 8.7522 8.7522 9.7758 9.7758 9.8362 9.8362 9.9101 9.9101 9.9183 9.9183 9.9382 9.9382 10.0351 10.0351 10.0859 10.0859 10.1382 10.1382 10.4408 10.4408 10.4960 10.4960 10.5259 10.5259 10.9071 10.9071 11.4526 11.4526 11.6190 11.6190 11.6468 11.6468 11.8023 11.8023 11.8467 11.8467 13.3888 13.3889 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 0.0000 0.0000 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 0.4082 ( 3392 PWs) bands (ev): -29.5777 -29.5777 -29.4847 -29.4847 -11.0092 -11.0092 -10.8639 -10.8639 -10.6893 -10.6893 -10.5223 -10.5223 -10.3982 -10.3982 -10.3287 -10.3287 4.9557 4.9557 7.4007 7.4007 7.9841 7.9841 8.0185 8.0185 8.0712 8.0712 8.2865 8.2865 8.7547 8.7547 8.7810 8.7810 8.8917 8.8917 8.9430 8.9430 9.3006 9.3006 9.3477 9.3477 9.4891 9.4891 9.4963 9.4963 9.5777 9.5777 9.6589 9.6589 10.0120 10.0120 10.0199 10.0199 10.1283 10.1283 10.1959 10.1959 10.2733 10.2733 10.9063 10.9063 11.6361 11.6361 12.1760 12.1760 12.1777 12.1777 12.2450 12.2450 12.2820 12.2820 13.3528 13.3528 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 0.0000 0.0000 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 0.0000-0.6124 ( 3426 PWs) bands (ev): -29.5663 -29.5663 -29.4961 -29.4961 -11.0000 -11.0000 -10.8961 -10.8961 -10.6983 -10.6983 -10.4783 -10.4783 -10.4238 -10.4238 -10.3199 -10.3199 5.6334 5.6334 6.8204 6.8204 8.0426 8.0426 8.0788 8.0788 8.0942 8.0942 8.3643 8.3643 8.8537 8.8537 8.9117 8.9117 8.9486 8.9486 9.0301 9.0301 9.1608 9.1608 9.1635 9.1635 9.1639 9.1639 9.1764 9.1764 9.3303 9.3303 9.4331 9.4331 9.9979 9.9979 10.0015 10.0015 10.0994 10.0994 10.1640 10.1640 10.2372 10.2372 10.9060 10.9060 11.8326 11.8326 12.3411 12.3411 12.4034 12.4034 12.4909 12.4909 12.5061 12.5061 13.3286 13.3286 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 0.0000 0.0000 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 0.1925-0.0680 ( 3407 PWs) bands (ev): -29.5947 -29.5947 -29.4677 -29.4677 -11.0210 -11.0210 -10.7941 -10.7941 -10.6702 -10.6702 -10.5996 -10.5996 -10.3702 -10.3702 -10.3482 -10.3482 4.2349 4.2349 7.6014 7.6014 7.8639 7.8639 7.9040 7.9040 7.9181 7.9181 8.5270 8.5270 8.6519 8.6519 8.6970 8.6970 8.7157 8.7157 8.7523 8.7523 9.7758 9.7758 9.8362 9.8362 9.9101 9.9101 9.9183 9.9183 9.9383 9.9383 10.0351 10.0351 10.0859 10.0859 10.1381 10.1381 10.4408 10.4408 10.4960 10.4960 10.5259 10.5259 10.9071 10.9071 11.4526 11.4526 11.6190 11.6190 11.6468 11.6468 11.8023 11.8023 11.8467 11.8467 13.3889 13.3951 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 0.0000 0.0000 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 0.1925 0.1361 ( 3399 PWs) bands (ev): -29.5922 -29.5922 -29.4702 -29.4702 -11.0196 -11.0196 -10.8101 -10.8101 -10.6544 -10.6544 -10.6047 -10.6047 -10.3647 -10.3647 -10.3512 -10.3512 4.3213 4.3213 7.6524 7.6524 7.7461 7.7461 7.9636 7.9636 7.9908 7.9908 8.5389 8.5389 8.6638 8.6638 8.6992 8.6992 8.7442 8.7442 8.7549 8.7549 9.7113 9.7113 9.8113 9.8113 9.8727 9.8727 9.8968 9.8968 9.9505 9.9505 9.9590 9.9590 10.0211 10.0211 10.1167 10.1167 10.4920 10.4920 10.4926 10.4926 10.5715 10.5715 10.5748 10.5748 11.1287 11.1287 11.7370 11.7370 11.7839 11.7839 11.8111 11.8111 12.0069 12.0069 13.4580 13.4582 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 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 0.1925 0.3402 ( 3402 PWs) bands (ev): -29.5777 -29.5777 -29.4847 -29.4847 -11.0104 -11.0104 -10.8655 -10.8655 -10.6695 -10.6695 -10.5501 -10.5501 -10.3840 -10.3840 -10.3322 -10.3322 4.8881 4.8881 7.5681 7.5681 7.7971 7.7971 8.0983 8.0983 8.1410 8.1410 8.4038 8.4038 8.7212 8.7212 8.7624 8.7624 8.8425 8.8425 8.9343 8.9343 9.3551 9.3551 9.4498 9.4498 9.4939 9.4939 9.5713 9.5713 9.6640 9.6640 9.7790 9.7790 9.9217 9.9217 9.9899 9.9899 10.0896 10.0896 10.2022 10.2022 10.4368 10.4368 10.6310 10.6310 10.9500 10.9500 11.7988 11.7988 12.0724 12.0724 12.5499 12.5499 12.6196 12.6196 13.4895 13.4901 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 0.9999 0.9999 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 0.1925-0.6804 ( 3381 PWs) bands (ev): -29.5616 -29.5616 -29.5008 -29.5008 -11.0003 -11.0003 -10.9039 -10.9039 -10.6874 -10.6874 -10.4945 -10.4945 -10.4151 -10.4151 -10.3155 -10.3155 5.6864 5.6864 7.0237 7.0237 7.9462 7.9462 8.1626 8.1626 8.1771 8.1771 8.3849 8.3849 8.7510 8.7510 8.8425 8.8425 8.9053 8.9053 9.0275 9.0275 9.0856 9.0856 9.1302 9.1302 9.2101 9.2101 9.2899 9.2899 9.3879 9.3879 9.5290 9.5290 9.9147 9.9147 9.9677 9.9677 10.0521 10.0521 10.1470 10.1470 10.2237 10.2237 10.6700 10.6700 10.9910 10.9910 12.0915 12.0915 12.2076 12.2076 12.9785 12.9785 13.2559 13.2559 13.4196 13.4205 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 0.9989 0.9989 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 0.1925-0.4763 ( 3393 PWs) bands (ev): -29.5663 -29.5663 -29.4961 -29.4961 -11.0040 -11.0040 -10.8924 -10.8924 -10.6888 -10.6888 -10.4982 -10.4982 -10.4150 -10.4150 -10.3171 -10.3171 5.4331 5.4331 7.2753 7.2753 7.8945 7.8945 8.0712 8.0712 8.2159 8.2159 8.3024 8.3024 8.7623 8.7623 8.8423 8.8423 8.9456 8.9456 9.0025 9.0025 9.0668 9.0668 9.1108 9.1108 9.2523 9.2523 9.4177 9.4177 9.4949 9.4949 9.6486 9.6486 9.9395 9.9395 9.9703 9.9703 10.0568 10.0568 10.1494 10.1494 10.2668 10.2668 10.6760 10.6760 10.8849 10.8849 12.1248 12.1248 12.2856 12.2856 12.7969 12.7969 13.2075 13.2076 13.3808 13.3809 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 0.9983 0.9983 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3393 PWs) bands (ev): -29.5840 -29.5840 -29.4784 -29.4784 -11.0146 -11.0146 -10.8424 -10.8424 -10.6770 -10.6770 -10.5544 -10.5544 -10.3860 -10.3860 -10.3343 -10.3343 4.6516 4.6516 7.6848 7.6848 7.7807 7.7807 7.9375 7.9375 8.0823 8.0823 8.4183 8.4183 8.6987 8.6987 8.7443 8.7443 8.7921 8.7921 8.8793 8.8793 9.4786 9.4786 9.5987 9.5987 9.6092 9.6092 9.7362 9.7362 9.7756 9.7756 9.8330 9.8330 9.9953 9.9953 10.0329 10.0329 10.1024 10.1024 10.4373 10.4373 10.5220 10.5220 10.7027 10.7027 10.7697 10.7697 11.8686 11.8686 12.0154 12.0154 12.2769 12.2769 12.5517 12.5517 13.3738 13.3738 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 0.9884 0.9884 0.3822 0.3822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3392 PWs) bands (ev): -29.5777 -29.5777 -29.4847 -29.4847 -11.0092 -11.0092 -10.8639 -10.8639 -10.6893 -10.6893 -10.5223 -10.5223 -10.3982 -10.3982 -10.3287 -10.3287 4.9557 4.9557 7.4007 7.4007 7.9841 7.9841 8.0185 8.0185 8.0712 8.0712 8.2865 8.2865 8.7547 8.7547 8.7810 8.7810 8.8917 8.8917 8.9430 8.9430 9.3006 9.3006 9.3478 9.3478 9.4891 9.4891 9.4963 9.4963 9.5777 9.5777 9.6589 9.6589 10.0120 10.0120 10.0199 10.0199 10.1282 10.1282 10.1959 10.1959 10.2733 10.2733 10.9063 10.9063 11.6361 11.6361 12.1760 12.1760 12.1777 12.1777 12.2450 12.2450 12.2819 12.2819 13.3528 13.3528 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 0.0000 0.0000 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 0.3849 0.0680 ( 3402 PWs) bands (ev): -29.5777 -29.5777 -29.4847 -29.4847 -11.0104 -11.0104 -10.8655 -10.8655 -10.6695 -10.6695 -10.5501 -10.5501 -10.3840 -10.3840 -10.3322 -10.3322 4.8881 4.8881 7.5681 7.5681 7.7971 7.7971 8.0983 8.0983 8.1410 8.1410 8.4038 8.4038 8.7212 8.7212 8.7624 8.7624 8.8425 8.8425 8.9343 8.9343 9.3551 9.3551 9.4498 9.4498 9.4939 9.4939 9.5713 9.5713 9.6641 9.6641 9.7790 9.7790 9.9217 9.9217 9.9899 9.9899 10.0896 10.0896 10.2022 10.2022 10.4368 10.4368 10.6310 10.6310 10.9499 10.9499 11.7988 11.7988 12.0724 12.0724 12.5499 12.5499 12.6196 12.6196 13.4870 13.4870 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 0.9999 0.9999 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 0.3849 0.2722 ( 3399 PWs) bands (ev): -29.5664 -29.5664 -29.4960 -29.4960 -11.0018 -11.0018 -10.9005 -10.9005 -10.6351 -10.6351 -10.5787 -10.5787 -10.3603 -10.3603 -10.3394 -10.3394 5.2661 5.2661 7.3426 7.3426 7.9795 7.9795 8.2753 8.2753 8.3130 8.3130 8.4755 8.4755 8.6841 8.6841 8.8664 8.8664 8.9417 8.9417 8.9520 8.9520 9.1001 9.1001 9.2481 9.2481 9.4704 9.4704 9.4753 9.4753 9.5104 9.5104 9.5892 9.5892 9.7655 9.7655 9.7912 9.7912 10.0890 10.0890 10.1807 10.1807 10.1870 10.1870 10.3094 10.3094 11.0655 11.0655 11.8798 11.8798 12.1330 12.1330 12.1397 12.1397 13.0957 13.0957 13.7189 13.7201 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 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 0.3849-0.7485 ( 3393 PWs) bands (ev): -29.5487 -29.5487 -29.5136 -29.5136 -10.9912 -10.9912 -10.9308 -10.9308 -10.6528 -10.6528 -10.5453 -10.5453 -10.3799 -10.3799 -10.3194 -10.3194 5.9564 5.9564 6.9873 6.9873 8.0692 8.0692 8.3372 8.3372 8.4494 8.4494 8.5129 8.5129 8.6498 8.6498 8.7291 8.7291 8.8468 8.8468 8.9798 8.9798 9.0694 9.0694 9.1096 9.1096 9.1516 9.1516 9.3132 9.3132 9.4054 9.4054 9.4714 9.4714 9.6822 9.6822 9.7473 9.7473 10.0241 10.0241 10.0838 10.0838 10.1597 10.1597 10.3159 10.3159 10.9251 10.9251 11.6179 11.6179 12.1997 12.1997 12.8571 12.8571 13.5650 13.5650 13.7861 13.7861 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 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 0.3849-0.5443 ( 3370 PWs) bands (ev): -29.5487 -29.5487 -29.5136 -29.5136 -10.9969 -10.9969 -10.9221 -10.9221 -10.6776 -10.6776 -10.5009 -10.5009 -10.4129 -10.4129 -10.3085 -10.3085 6.0934 6.0934 7.0138 7.0138 7.8026 7.8026 8.2420 8.2420 8.3184 8.3184 8.4548 8.4548 8.7375 8.7375 8.7635 8.7635 8.8320 8.8320 8.8811 8.8811 9.0058 9.0058 9.0461 9.0461 9.2041 9.2041 9.3393 9.3393 9.5953 9.5953 9.6793 9.6793 9.7526 9.7526 9.7689 9.7689 9.9105 9.9105 9.9877 9.9877 10.2242 10.2242 10.4050 10.4050 10.6727 10.6727 11.9265 11.9265 12.1779 12.1779 13.3913 13.3913 13.4440 13.4440 13.4955 13.4955 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3393 PWs) bands (ev): -29.5663 -29.5663 -29.4961 -29.4961 -11.0040 -11.0040 -10.8924 -10.8924 -10.6888 -10.6888 -10.4982 -10.4982 -10.4150 -10.4150 -10.3171 -10.3171 5.4331 5.4331 7.2753 7.2753 7.8945 7.8945 8.0712 8.0712 8.2159 8.2159 8.3024 8.3024 8.7623 8.7623 8.8423 8.8423 8.9456 8.9456 9.0025 9.0025 9.0668 9.0668 9.1108 9.1108 9.2523 9.2523 9.4177 9.4177 9.4949 9.4949 9.6487 9.6487 9.9395 9.9395 9.9702 9.9702 10.0568 10.0568 10.1494 10.1494 10.2668 10.2668 10.6760 10.6760 10.8849 10.8849 12.1248 12.1248 12.2856 12.2856 12.7969 12.7969 13.2075 13.2075 13.3808 13.3808 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 0.9984 0.9984 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3426 PWs) bands (ev): -29.5663 -29.5663 -29.4961 -29.4961 -10.9999 -10.9999 -10.8961 -10.8961 -10.6983 -10.6983 -10.4783 -10.4783 -10.4238 -10.4238 -10.3199 -10.3199 5.6334 5.6334 6.8204 6.8204 8.0426 8.0426 8.0788 8.0788 8.0942 8.0942 8.3643 8.3643 8.8536 8.8536 8.9117 8.9117 8.9487 8.9487 9.0301 9.0301 9.1608 9.1608 9.1634 9.1634 9.1640 9.1640 9.1765 9.1765 9.3304 9.3304 9.4332 9.4332 9.9979 9.9979 10.0015 10.0015 10.0994 10.0994 10.1639 10.1639 10.2372 10.2372 10.9060 10.9060 11.8326 11.8326 12.3410 12.3410 12.4034 12.4034 12.4909 12.4909 12.5061 12.5061 13.3286 13.3287 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 0.0000 0.0000 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 = 0.0000-0.5774 0.4082 ( 3381 PWs) bands (ev): -29.5616 -29.5616 -29.5008 -29.5008 -11.0003 -11.0003 -10.9039 -10.9039 -10.6874 -10.6874 -10.4945 -10.4945 -10.4151 -10.4151 -10.3155 -10.3155 5.6864 5.6864 7.0237 7.0237 7.9462 7.9462 8.1626 8.1626 8.1770 8.1770 8.3848 8.3848 8.7510 8.7510 8.8425 8.8425 8.9053 8.9053 9.0275 9.0275 9.0856 9.0856 9.1302 9.1302 9.2102 9.2102 9.2900 9.2900 9.3880 9.3880 9.5291 9.5291 9.9147 9.9147 9.9677 9.9677 10.0521 10.0521 10.1470 10.1470 10.2237 10.2237 10.6700 10.6700 10.9910 10.9910 12.0915 12.0915 12.2076 12.2076 12.9784 12.9784 13.2559 13.2559 13.4196 13.4198 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 0.9989 0.9989 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 = 0.0000-0.5774 0.6124 ( 3393 PWs) bands (ev): -29.5487 -29.5487 -29.5136 -29.5136 -10.9912 -10.9912 -10.9308 -10.9308 -10.6528 -10.6528 -10.5453 -10.5453 -10.3799 -10.3799 -10.3194 -10.3194 5.9564 5.9564 6.9873 6.9873 8.0692 8.0692 8.3372 8.3372 8.4494 8.4494 8.5129 8.5129 8.6498 8.6498 8.7291 8.7291 8.8468 8.8468 8.9799 8.9799 9.0694 9.0694 9.1096 9.1096 9.1516 9.1516 9.3132 9.3132 9.4054 9.4054 9.4714 9.4714 9.6822 9.6822 9.7472 9.7472 10.0241 10.0241 10.0838 10.0838 10.1597 10.1597 10.3159 10.3159 10.9251 10.9251 11.6179 11.6179 12.1997 12.1997 12.8571 12.8571 13.5650 13.5650 13.7861 13.7861 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 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 = 0.0000-0.5774-0.4082 ( 3378 PWs) bands (ev): -29.5312 -29.5312 -29.5312 -29.5312 -10.9652 -10.9652 -10.9652 -10.9652 -10.6025 -10.6025 -10.6025 -10.6025 -10.3425 -10.3425 -10.3425 -10.3425 6.4612 6.4612 6.4612 6.4612 8.4230 8.4230 8.4230 8.4230 8.5735 8.5735 8.5735 8.5735 8.6860 8.6860 8.6861 8.6861 8.8640 8.8640 8.8640 8.8640 9.0194 9.0194 9.0195 9.0195 9.2404 9.2404 9.2404 9.2404 9.3650 9.3650 9.3651 9.3651 9.5091 9.5091 9.5092 9.5092 10.0735 10.0735 10.0736 10.0736 10.1695 10.1695 10.1696 10.1696 11.4044 11.4044 11.4044 11.4044 12.2229 12.2229 12.2229 12.2229 13.9333 13.9333 13.9333 13.9333 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 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 = 0.1667 0.2887-0.2041 ( 3402 PWs) bands (ev): -29.5777 -29.5777 -29.4847 -29.4847 -11.0104 -11.0104 -10.8655 -10.8655 -10.6695 -10.6695 -10.5501 -10.5501 -10.3840 -10.3840 -10.3322 -10.3322 4.8881 4.8881 7.5681 7.5681 7.7971 7.7971 8.0983 8.0983 8.1410 8.1410 8.4038 8.4038 8.7212 8.7212 8.7624 8.7624 8.8425 8.8425 8.9343 8.9343 9.3551 9.3551 9.4498 9.4498 9.4939 9.4939 9.5713 9.5713 9.6641 9.6641 9.7790 9.7790 9.9217 9.9217 9.9899 9.9899 10.0896 10.0896 10.2022 10.2022 10.4368 10.4368 10.6310 10.6310 10.9500 10.9500 11.7988 11.7988 12.0724 12.0724 12.5499 12.5499 12.6197 12.6197 13.4893 13.4898 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 0.9999 0.9999 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 = 0.1667 0.2887-0.0000 ( 3393 PWs) bands (ev): -29.5840 -29.5840 -29.4784 -29.4784 -11.0146 -11.0146 -10.8424 -10.8424 -10.6770 -10.6770 -10.5544 -10.5544 -10.3860 -10.3860 -10.3343 -10.3343 4.6516 4.6516 7.6848 7.6848 7.7807 7.7807 7.9375 7.9375 8.0823 8.0823 8.4182 8.4182 8.6987 8.6987 8.7443 8.7443 8.7922 8.7922 8.8794 8.8794 9.4786 9.4786 9.5987 9.5987 9.6092 9.6092 9.7362 9.7362 9.7757 9.7757 9.8330 9.8330 9.9952 9.9952 10.0329 10.0329 10.1024 10.1024 10.4373 10.4373 10.5220 10.5220 10.7027 10.7027 10.7697 10.7697 11.8685 11.8685 12.0154 12.0154 12.2769 12.2769 12.5517 12.5517 13.3738 13.3738 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 0.9884 0.9884 0.3821 0.3821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3384 PWs) bands (ev): -29.5616 -29.5616 -29.5007 -29.5007 -11.0017 -11.0017 -10.9043 -10.9043 -10.6721 -10.6721 -10.5230 -10.5230 -10.3980 -10.3980 -10.3175 -10.3175 5.5223 5.5223 7.3497 7.3497 7.8462 7.8462 8.2240 8.2240 8.3135 8.3135 8.3438 8.3438 8.7204 8.7204 8.8217 8.8217 8.8673 8.8673 9.0309 9.0309 9.0795 9.0795 9.1037 9.1037 9.2184 9.2184 9.4522 9.4522 9.5227 9.5227 9.6193 9.6193 9.7963 9.7963 9.9255 9.9255 10.0131 10.0131 10.1076 10.1076 10.2279 10.2279 10.5404 10.5404 10.7911 10.7911 11.4773 11.4773 12.6919 12.6919 12.8977 12.8977 13.1217 13.1217 13.5809 13.5810 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 0.1136 0.1136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3374 PWs) bands (ev): -29.5487 -29.5487 -29.5136 -29.5136 -10.9965 -10.9965 -10.9227 -10.9227 -10.6770 -10.6770 -10.5020 -10.5020 -10.4120 -10.4120 -10.3087 -10.3087 6.1069 6.1069 6.9568 6.9568 7.8888 7.8888 8.1791 8.1791 8.3420 8.3420 8.5082 8.5082 8.6499 8.6499 8.7795 8.7795 8.8305 8.8305 8.9021 8.9021 9.0092 9.0092 9.1118 9.1118 9.2214 9.2214 9.3179 9.3179 9.4358 9.4358 9.6478 9.6478 9.7226 9.7226 9.8771 9.8771 9.9412 9.9412 9.9873 9.9873 10.2231 10.2231 10.4627 10.4627 10.7816 10.7816 11.3739 11.3739 12.9055 12.9055 13.1264 13.1264 13.4161 13.4161 13.4623 13.4623 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 0.2044 0.2044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3381 PWs) bands (ev): -29.5616 -29.5616 -29.5008 -29.5008 -11.0003 -11.0003 -10.9039 -10.9039 -10.6874 -10.6874 -10.4945 -10.4945 -10.4151 -10.4151 -10.3155 -10.3155 5.6864 5.6864 7.0237 7.0237 7.9462 7.9462 8.1626 8.1626 8.1771 8.1771 8.3848 8.3848 8.7510 8.7510 8.8426 8.8426 8.9053 8.9053 9.0275 9.0275 9.0856 9.0856 9.1302 9.1302 9.2102 9.2102 9.2900 9.2900 9.3880 9.3880 9.5291 9.5291 9.9147 9.9147 9.9677 9.9677 10.0521 10.0521 10.1470 10.1470 10.2237 10.2237 10.6700 10.6700 10.9910 10.9910 12.0915 12.0915 12.2075 12.2075 12.9785 12.9785 13.2559 13.2559 13.4197 13.4198 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 0.9989 0.9989 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 = 0.1667-0.6736 0.3402 ( 3393 PWs) bands (ev): -29.5663 -29.5663 -29.4961 -29.4961 -11.0040 -11.0040 -10.8924 -10.8924 -10.6888 -10.6888 -10.4982 -10.4982 -10.4150 -10.4150 -10.3171 -10.3171 5.4331 5.4331 7.2753 7.2753 7.8945 7.8945 8.0712 8.0712 8.2159 8.2159 8.3024 8.3024 8.7623 8.7623 8.8423 8.8423 8.9456 8.9456 9.0025 9.0025 9.0668 9.0668 9.1108 9.1108 9.2523 9.2523 9.4177 9.4177 9.4949 9.4949 9.6487 9.6487 9.9395 9.9395 9.9702 9.9702 10.0568 10.0568 10.1494 10.1494 10.2667 10.2667 10.6760 10.6760 10.8849 10.8849 12.1248 12.1248 12.2856 12.2856 12.7969 12.7969 13.2075 13.2075 13.3808 13.3808 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 0.9984 0.9984 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3384 PWs) bands (ev): -29.5616 -29.5616 -29.5007 -29.5007 -11.0017 -11.0017 -10.9043 -10.9043 -10.6721 -10.6721 -10.5230 -10.5230 -10.3980 -10.3980 -10.3175 -10.3175 5.5222 5.5222 7.3497 7.3497 7.8462 7.8462 8.2240 8.2240 8.3135 8.3135 8.3438 8.3438 8.7204 8.7204 8.8217 8.8217 8.8673 8.8673 9.0309 9.0309 9.0795 9.0795 9.1037 9.1037 9.2184 9.2184 9.4522 9.4522 9.5227 9.5227 9.6193 9.6193 9.7963 9.7963 9.9255 9.9255 10.0131 10.0131 10.1076 10.1076 10.2279 10.2279 10.5404 10.5404 10.7911 10.7911 11.4773 11.4773 12.6919 12.6919 12.8977 12.8977 13.1217 13.1217 13.5809 13.5809 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 0.1136 0.1136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3393 PWs) bands (ev): -29.5487 -29.5487 -29.5136 -29.5136 -10.9912 -10.9912 -10.9308 -10.9308 -10.6528 -10.6528 -10.5453 -10.5453 -10.3799 -10.3799 -10.3194 -10.3194 5.9564 5.9564 6.9874 6.9874 8.0692 8.0692 8.3372 8.3372 8.4494 8.4494 8.5129 8.5129 8.6498 8.6498 8.7292 8.7292 8.8469 8.8469 8.9798 8.9798 9.0694 9.0694 9.1095 9.1095 9.1516 9.1516 9.3132 9.3132 9.4054 9.4054 9.4714 9.4714 9.6822 9.6822 9.7472 9.7472 10.0241 10.0241 10.0838 10.0838 10.1596 10.1596 10.3159 10.3159 10.9251 10.9251 11.6179 11.6179 12.1997 12.1997 12.8571 12.8571 13.5650 13.5650 13.7861 13.7861 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 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 = 0.1667-0.6736-0.2722 ( 3382 PWs) bands (ev): -29.5312 -29.5312 -29.5312 -29.5312 -10.9887 -10.9887 -10.9393 -10.9393 -10.6596 -10.6596 -10.5302 -10.5302 -10.3913 -10.3913 -10.3112 -10.3112 6.5559 6.5559 6.5576 6.5576 8.1541 8.1541 8.1557 8.1557 8.5703 8.5703 8.5875 8.5875 8.6814 8.6814 8.6829 8.6829 8.7438 8.7438 8.7558 8.7558 9.0553 9.0553 9.0732 9.0732 9.2413 9.2413 9.2624 9.2624 9.4215 9.4215 9.5003 9.5003 9.6532 9.6532 9.7315 9.7315 9.9393 9.9393 9.9938 9.9938 10.2556 10.2556 10.2796 10.2796 11.0217 11.0217 11.0372 11.0372 12.8963 12.8963 12.9055 12.9055 13.6358 13.6358 13.6459 13.6459 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 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 = 0.1667-0.6736-0.0680 ( 3374 PWs) bands (ev): -29.5487 -29.5487 -29.5136 -29.5136 -10.9965 -10.9965 -10.9227 -10.9227 -10.6770 -10.6770 -10.5020 -10.5020 -10.4120 -10.4120 -10.3087 -10.3087 6.1069 6.1069 6.9568 6.9568 7.8888 7.8888 8.1791 8.1791 8.3419 8.3419 8.5082 8.5082 8.6499 8.6499 8.7795 8.7795 8.8305 8.8305 8.9021 8.9021 9.0092 9.0092 9.1118 9.1118 9.2215 9.2215 9.3180 9.3180 9.4359 9.4359 9.6478 9.6478 9.7225 9.7225 9.8771 9.8771 9.9412 9.9412 9.9873 9.9873 10.2231 10.2231 10.4627 10.4627 10.7816 10.7816 11.3739 11.3739 12.9055 12.9055 13.1264 13.1264 13.4161 13.4161 13.4623 13.4623 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 0.2043 0.2043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3370 PWs) bands (ev): -29.5487 -29.5487 -29.5136 -29.5136 -10.9969 -10.9969 -10.9221 -10.9221 -10.6776 -10.6776 -10.5009 -10.5009 -10.4129 -10.4129 -10.3085 -10.3085 6.0934 6.0934 7.0139 7.0139 7.8026 7.8026 8.2420 8.2420 8.3184 8.3184 8.4548 8.4548 8.7375 8.7375 8.7635 8.7635 8.8320 8.8320 8.8812 8.8812 9.0059 9.0059 9.0461 9.0461 9.2041 9.2041 9.3393 9.3393 9.5953 9.5953 9.6793 9.6793 9.7526 9.7526 9.7689 9.7689 9.9105 9.9105 9.9877 9.9877 10.2241 10.2241 10.4050 10.4050 10.6727 10.6727 11.9265 11.9265 12.1779 12.1779 13.3913 13.3913 13.4440 13.4440 13.4955 13.4955 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3374 PWs) bands (ev): -29.5487 -29.5487 -29.5136 -29.5136 -10.9965 -10.9965 -10.9227 -10.9227 -10.6770 -10.6770 -10.5020 -10.5020 -10.4120 -10.4120 -10.3087 -10.3087 6.1069 6.1069 6.9568 6.9568 7.8888 7.8888 8.1791 8.1791 8.3420 8.3420 8.5082 8.5082 8.6499 8.6499 8.7796 8.7796 8.8305 8.8305 8.9021 8.9021 9.0092 9.0092 9.1118 9.1118 9.2214 9.2214 9.3180 9.3180 9.4359 9.4359 9.6479 9.6479 9.7226 9.7226 9.8771 9.8771 9.9412 9.9412 9.9873 9.9873 10.2231 10.2231 10.4627 10.4627 10.7816 10.7816 11.3739 11.3739 12.9055 12.9055 13.1264 13.1264 13.4161 13.4161 13.4623 13.4623 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 0.2044 0.2044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7631 ev ! total energy = -552.48543590 Ry Harris-Foulkes estimate = -552.48543590 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -127.70897329 Ry hartree contribution = 127.39426005 Ry xc contribution = -191.31931670 Ry ewald contribution = -360.85112760 Ry smearing contrib. (-TS) = -0.00027836 Ry convergence has been achieved in 15 iterations Writing output data file CaNi2.save init_run : 2.42s CPU 2.68s WALL ( 1 calls) electrons : 100.28s CPU 103.07s WALL ( 1 calls) Called by init_run: wfcinit : 2.06s CPU 2.15s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 86.27s CPU 88.69s WALL ( 15 calls) sum_band : 12.62s CPU 12.76s WALL ( 15 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.05s CPU 0.06s WALL ( 16 calls) newd : 1.32s CPU 1.33s WALL ( 16 calls) mix_rho : 0.04s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.17s WALL ( 992 calls) cegterg : 83.47s CPU 84.43s WALL ( 480 calls) Called by sum_band: sum_band:bec : 3.19s CPU 3.19s WALL ( 480 calls) addusdens : 0.52s CPU 0.52s WALL ( 15 calls) Called by *egterg: h_psi : 51.26s CPU 52.06s WALL ( 2542 calls) s_psi : 3.77s CPU 3.82s WALL ( 2542 calls) g_psi : 0.08s CPU 0.08s WALL ( 2030 calls) cdiaghg : 23.58s CPU 23.63s WALL ( 2510 calls) cegterg:over : 2.42s CPU 2.38s WALL ( 2030 calls) cegterg:upda : 1.70s CPU 1.86s WALL ( 2030 calls) cegterg:last : 0.84s CPU 0.86s WALL ( 562 calls) cdiaghg:chol : 1.20s CPU 1.36s WALL ( 2510 calls) cdiaghg:inve : 0.88s CPU 0.94s WALL ( 2510 calls) cdiaghg:para : 1.59s CPU 1.62s WALL ( 5020 calls) Called by h_psi: h_psi:vloc : 42.91s CPU 43.78s WALL ( 2542 calls) h_psi:vnl : 8.22s CPU 8.18s WALL ( 2542 calls) add_vuspsi : 4.55s CPU 4.59s WALL ( 2542 calls) General routines calbec : 4.80s CPU 4.69s WALL ( 3022 calls) fft : 0.15s CPU 0.13s WALL ( 480 calls) ffts : 0.02s CPU 0.02s WALL ( 124 calls) fftw : 47.18s CPU 48.17s WALL ( 479512 calls) interpolate : 0.06s CPU 0.06s WALL ( 124 calls) Parallel routines fft_scatter : 15.93s CPU 16.09s WALL ( 480116 calls) PWSCF : 1m46.16s CPU 1m51.71s WALL This run was terminated on: 16:51: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=