Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:41 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 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 66 33 10 2121 753 120 Max 67 34 11 2124 775 124 Sum 2383 1201 361 76393 27581 4381 bravais-lattice index = 14 lattice parameter (alat) = 9.2548 a.u. unit-cell volume = 560.5108 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 9.254785 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Ni 10.00 58.69340 Ni( 1.00) Sc 11.00 44.95590 Sc( 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 =( 1.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 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 =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 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: 76393 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 27581 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 196, 74) NL pseudopotentials 0.31 Mb ( 98, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2124) G-vector shells 0.00 Mb ( 511) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.89 Mb ( 196, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.46 Mb ( 204, 2, 74) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 61.99387, renormalised to 62.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 45.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 9.8 secs total energy = -596.64827665 Ry Harris-Foulkes estimate = -598.43303270 Ry estimated scf accuracy < 2.07640222 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-03, avg # of iterations = 8.9 total cpu time spent up to now is 23.7 secs total energy = -589.02832982 Ry Harris-Foulkes estimate = -610.92471422 Ry estimated scf accuracy < 173.49997599 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-03, avg # of iterations = 10.3 total cpu time spent up to now is 35.0 secs total energy = -598.22349906 Ry Harris-Foulkes estimate = -598.32133674 Ry estimated scf accuracy < 0.36376550 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-04, avg # of iterations = 5.3 total cpu time spent up to now is 41.4 secs total energy = -598.26035854 Ry Harris-Foulkes estimate = -598.30843960 Ry estimated scf accuracy < 0.25721358 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 2.5 total cpu time spent up to now is 46.5 secs total energy = -598.25920417 Ry Harris-Foulkes estimate = -598.28587774 Ry estimated scf accuracy < 0.20681060 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 1.1 total cpu time spent up to now is 51.0 secs total energy = -598.25465795 Ry Harris-Foulkes estimate = -598.26955900 Ry estimated scf accuracy < 0.06161052 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-05, avg # of iterations = 4.8 total cpu time spent up to now is 57.4 secs total energy = -598.26194551 Ry Harris-Foulkes estimate = -598.26380663 Ry estimated scf accuracy < 0.01013019 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 4.5 total cpu time spent up to now is 65.2 secs total energy = -598.26535559 Ry Harris-Foulkes estimate = -598.26631313 Ry estimated scf accuracy < 0.00274828 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-06, avg # of iterations = 3.9 total cpu time spent up to now is 71.3 secs total energy = -598.26545755 Ry Harris-Foulkes estimate = -598.26572594 Ry estimated scf accuracy < 0.00071883 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 4.5 total cpu time spent up to now is 79.9 secs total energy = -598.26570903 Ry Harris-Foulkes estimate = -598.26584053 Ry estimated scf accuracy < 0.00058221 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-07, avg # of iterations = 1.0 total cpu time spent up to now is 84.3 secs total energy = -598.26573794 Ry Harris-Foulkes estimate = -598.26575037 Ry estimated scf accuracy < 0.00002949 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-08, avg # of iterations = 4.7 total cpu time spent up to now is 93.8 secs total energy = -598.26576066 Ry Harris-Foulkes estimate = -598.26576656 Ry estimated scf accuracy < 0.00003257 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 98.2 secs total energy = -598.26576322 Ry Harris-Foulkes estimate = -598.26576325 Ry estimated scf accuracy < 0.00000016 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 5.0 total cpu time spent up to now is 108.2 secs total energy = -598.26576409 Ry Harris-Foulkes estimate = -598.26576422 Ry estimated scf accuracy < 0.00000169 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 1.0 total cpu time spent up to now is 112.6 secs total energy = -598.26576385 Ry Harris-Foulkes estimate = -598.26576410 Ry estimated scf accuracy < 0.00000098 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 4.1 total cpu time spent up to now is 121.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -36.5632 -36.5632 -36.4543 -36.4543 -15.6105 -15.6105 -15.3842 -15.3842 -15.1112 -15.1112 -15.1112 -15.1112 -14.8738 -14.8738 -14.8738 -14.8738 5.1509 5.1509 8.8678 8.8678 9.3192 9.3192 9.3574 9.3574 9.3574 9.3574 10.0276 10.0276 10.0276 10.0276 10.1168 10.1168 10.2716 10.2716 10.2716 10.2716 11.8193 11.8193 11.8193 11.8193 11.8671 11.8671 11.8671 11.8671 11.9196 11.9196 11.9879 11.9879 12.0038 12.0038 12.0038 12.0038 12.2010 12.2010 12.2010 12.2010 12.5588 12.5588 12.5756 12.5756 12.5756 12.5756 12.9392 12.9392 12.9924 12.9924 12.9924 12.9924 13.7517 13.7517 14.2546 14.2546 14.3010 14.3010 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 0.7208 0.7208 0.0492 0.0492 0.0492 0.0492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3452 PWs) bands (ev): -36.5578 -36.5578 -36.4597 -36.4597 -15.6042 -15.6042 -15.4077 -15.4077 -15.1184 -15.1184 -15.0848 -15.0848 -14.8849 -14.8849 -14.8663 -14.8663 5.4385 5.4385 8.9389 8.9389 9.3475 9.3475 9.3853 9.3853 9.3970 9.3970 9.9225 9.9225 10.1007 10.1007 10.1657 10.1657 10.3163 10.3163 10.3216 10.3216 11.5282 11.5282 11.5448 11.5448 11.6192 11.6192 11.6506 11.6506 11.6626 11.6626 11.8809 11.8809 11.9013 11.9013 11.9882 11.9882 12.1698 12.1698 12.2411 12.2411 12.2819 12.2819 12.7484 12.7484 12.7817 12.7817 12.9716 12.9716 13.0415 13.0415 13.3468 13.3468 13.3789 13.3789 14.1872 14.1872 14.2177 14.2177 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 0.1918 0.1918 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3428 PWs) bands (ev): -36.5446 -36.5446 -36.4728 -36.4728 -15.5883 -15.5883 -15.4527 -15.4527 -15.1319 -15.1319 -15.0303 -15.0303 -14.9142 -14.9142 -14.8527 -14.8527 6.2362 6.2362 8.7413 8.7413 9.4576 9.4576 9.4915 9.4915 9.5021 9.5021 9.6756 9.6756 10.2800 10.2800 10.3274 10.3274 10.4705 10.4705 10.4968 10.4968 10.8964 10.8964 11.0929 11.0929 11.1384 11.1384 11.1953 11.1953 11.2013 11.2013 11.2827 11.2827 11.8597 11.8597 11.8775 11.8775 11.9878 11.9878 12.0929 12.0929 12.1719 12.1719 12.9728 12.9728 13.2399 13.2399 13.4102 13.4102 13.4273 13.4273 13.6716 13.6716 13.6908 13.6908 14.0514 14.0514 14.0874 14.0874 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 0.1792 0.1792 0.0000 0.0000 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 ( 3444 PWs) bands (ev): -36.5358 -36.5358 -36.4816 -36.4816 -15.5768 -15.5768 -15.4771 -15.4771 -15.1381 -15.1381 -14.9921 -14.9921 -14.9417 -14.9417 -14.8464 -14.8464 7.0445 7.0445 8.0534 8.0534 9.4061 9.4061 9.5161 9.5161 9.5497 9.5497 9.8867 9.8867 10.4022 10.4022 10.4544 10.4544 10.6416 10.6416 10.6631 10.6631 10.7389 10.7389 10.7395 10.7395 10.7972 10.7972 10.8446 10.8446 10.9471 10.9471 11.0162 11.0162 11.8484 11.8484 11.8631 11.8631 11.9727 11.9727 12.0660 12.0660 12.1464 12.1464 12.9738 12.9738 13.6209 13.6209 13.6414 13.6414 13.7108 13.7108 13.9085 13.9085 13.9346 13.9346 13.9450 13.9450 14.0044 14.0044 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 0.1683 0.1683 0.0000 0.0000 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 ( 3452 PWs) bands (ev): -36.5578 -36.5578 -36.4597 -36.4597 -15.6042 -15.6042 -15.4077 -15.4077 -15.1184 -15.1184 -15.0848 -15.0848 -14.8849 -14.8849 -14.8663 -14.8663 5.4385 5.4385 8.9389 8.9389 9.3475 9.3475 9.3853 9.3853 9.3970 9.3970 9.9225 9.9225 10.1007 10.1007 10.1657 10.1657 10.3162 10.3162 10.3216 10.3216 11.5282 11.5282 11.5448 11.5448 11.6192 11.6192 11.6506 11.6506 11.6625 11.6625 11.8809 11.8809 11.9013 11.9013 11.9882 11.9882 12.1698 12.1698 12.2411 12.2411 12.2819 12.2819 12.7484 12.7484 12.7817 12.7817 12.9716 12.9716 13.0415 13.0415 13.3468 13.3468 13.3789 13.3789 14.1872 14.1872 14.2177 14.2177 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 0.1917 0.1917 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3463 PWs) bands (ev): -36.5559 -36.5559 -36.4616 -36.4616 -15.6020 -15.6020 -15.4154 -15.4154 -15.1064 -15.1064 -15.0923 -15.0923 -14.8790 -14.8790 -14.8720 -14.8720 5.5329 5.5329 8.9930 8.9930 9.2035 9.2035 9.4602 9.4602 9.4864 9.4864 9.9505 9.9505 10.1130 10.1130 10.1831 10.1831 10.2989 10.2989 10.3542 10.3542 11.4451 11.4451 11.5002 11.5002 11.5323 11.5323 11.6377 11.6377 11.6403 11.6403 11.7900 11.7900 11.8277 11.8277 11.9478 11.9478 12.2959 12.2959 12.3180 12.3180 12.3461 12.3461 12.4023 12.4023 12.4954 12.4954 12.9364 12.9364 13.2811 13.2811 13.4457 13.4457 13.4727 13.4727 14.2053 14.2053 14.2327 14.2327 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 0.7600 0.7600 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 ( 3464 PWs) bands (ev): -36.5447 -36.5447 -36.4728 -36.4728 -15.5887 -15.5887 -15.4527 -15.4527 -15.1199 -15.1199 -15.0497 -15.0497 -14.9015 -14.9015 -14.8580 -14.8580 6.1585 6.1585 8.9776 8.9776 9.1869 9.1869 9.6005 9.6005 9.6425 9.6425 9.7695 9.7695 10.2535 10.2535 10.3087 10.3087 10.3697 10.3697 10.5080 10.5080 11.0167 11.0167 11.1032 11.1032 11.1620 11.1620 11.1771 11.1771 11.3247 11.3247 11.4707 11.4707 11.7282 11.7282 11.7932 11.7932 11.9334 11.9334 12.1056 12.1056 12.2984 12.2984 12.5752 12.5752 12.6379 12.6379 13.1084 13.1084 13.6903 13.6903 13.7641 13.7641 13.9097 13.9097 14.1136 14.1136 14.1522 14.1522 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 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 ( 3455 PWs) bands (ev): -36.5322 -36.5322 -36.4852 -36.4852 -15.5731 -15.5731 -15.4851 -15.4851 -15.1330 -15.1330 -14.9983 -14.9983 -14.9376 -14.9376 -14.8459 -14.8459 7.0830 7.0830 8.3406 8.3406 9.3644 9.3644 9.4857 9.4857 9.6634 9.6634 9.9082 9.9082 10.3234 10.3234 10.4077 10.4077 10.4936 10.4936 10.6715 10.6715 10.6959 10.6959 10.7465 10.7465 10.8219 10.8219 10.9043 10.9043 10.9974 10.9974 11.1324 11.1324 11.7275 11.7275 11.7757 11.7757 11.8920 11.8920 12.0457 12.0457 12.1195 12.1195 12.6526 12.6526 12.8634 12.8634 13.4546 13.4546 13.7938 13.7938 13.8775 13.8775 14.0628 14.0628 14.1454 14.1454 14.6015 14.6015 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 0.9985 0.9985 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 ( 3452 PWs) bands (ev): -36.5358 -36.5358 -36.4816 -36.4816 -15.5780 -15.5780 -15.4760 -15.4760 -15.1334 -15.1334 -15.0051 -15.0051 -14.9332 -14.9332 -14.8466 -14.8466 6.7792 6.7792 8.6265 8.6265 9.3011 9.3011 9.5349 9.5349 9.5762 9.5762 9.8124 9.8124 10.2978 10.2978 10.4589 10.4589 10.5291 10.5291 10.6026 10.6026 10.6364 10.6364 10.7677 10.7677 10.8593 10.8593 11.0324 11.0324 11.1446 11.1446 11.2884 11.2884 11.7629 11.7629 11.7838 11.7838 11.8774 11.8774 12.0411 12.0411 12.1755 12.1755 12.6490 12.6490 12.7221 12.7221 13.5987 13.5987 13.7558 13.7558 13.8707 13.8707 13.9281 13.9281 14.0762 14.0762 14.4486 14.4486 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 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 0.1925-0.2722 ( 3445 PWs) bands (ev): -36.5495 -36.5495 -36.4679 -36.4679 -15.5946 -15.5946 -15.4374 -15.4374 -15.1241 -15.1241 -15.0544 -15.0544 -14.9006 -14.9006 -14.8579 -14.8579 5.8964 5.8964 9.0250 9.0250 9.2582 9.2582 9.4024 9.4024 9.5816 9.5816 9.7871 9.7871 10.1880 10.1880 10.2834 10.2834 10.3639 10.3639 10.4364 10.4364 11.1010 11.1010 11.2473 11.2473 11.3500 11.3500 11.4027 11.4027 11.4899 11.4899 11.5167 11.5167 11.8169 11.8169 11.8674 11.8674 11.9324 11.9324 12.2820 12.2820 12.4119 12.4119 12.4368 12.4368 12.6233 12.6233 13.2340 13.2340 13.3320 13.3320 13.6754 13.6754 13.8154 13.8154 14.0718 14.0718 14.1271 14.1271 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 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 0.3849-0.1361 ( 3428 PWs) bands (ev): -36.5446 -36.5446 -36.4728 -36.4728 -15.5883 -15.5883 -15.4527 -15.4527 -15.1319 -15.1319 -15.0303 -15.0303 -14.9142 -14.9142 -14.8527 -14.8527 6.2362 6.2362 8.7413 8.7413 9.4576 9.4576 9.4915 9.4915 9.5021 9.5021 9.6756 9.6756 10.2800 10.2800 10.3274 10.3274 10.4705 10.4705 10.4968 10.4968 10.8964 10.8964 11.0929 11.0929 11.1384 11.1384 11.1953 11.1953 11.2013 11.2013 11.2827 11.2827 11.8597 11.8597 11.8775 11.8775 11.9878 11.9878 12.0929 12.0929 12.1719 12.1719 12.9728 12.9728 13.2399 13.2399 13.4102 13.4102 13.4273 13.4273 13.6716 13.6716 13.6908 13.6908 14.0514 14.0514 14.0874 14.0874 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 0.1791 0.1791 0.0000 0.0000 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 ( 3464 PWs) bands (ev): -36.5447 -36.5447 -36.4728 -36.4728 -15.5887 -15.5887 -15.4527 -15.4527 -15.1199 -15.1199 -15.0497 -15.0497 -14.9015 -14.9015 -14.8580 -14.8580 6.1585 6.1585 8.9776 8.9776 9.1869 9.1869 9.6005 9.6005 9.6425 9.6425 9.7695 9.7695 10.2535 10.2535 10.3087 10.3087 10.3697 10.3697 10.5080 10.5080 11.0167 11.0167 11.1032 11.1032 11.1620 11.1620 11.1771 11.1771 11.3247 11.3247 11.4707 11.4707 11.7282 11.7282 11.7932 11.7932 11.9334 11.9334 12.1056 12.1056 12.2984 12.2984 12.5752 12.5752 12.6379 12.6379 13.1084 13.1084 13.6903 13.6903 13.7641 13.7641 13.9097 13.9097 14.1136 14.1136 14.1522 14.1522 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 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 ( 3451 PWs) bands (ev): -36.5359 -36.5359 -36.4815 -36.4815 -15.5772 -15.5772 -15.4777 -15.4777 -15.0929 -15.0929 -15.0709 -15.0709 -14.8831 -14.8831 -14.8706 -14.8706 6.5788 6.5788 8.8085 8.8085 9.3465 9.3465 9.8019 9.8019 9.8349 9.8349 9.8379 9.8379 10.2442 10.2442 10.3797 10.3797 10.4511 10.4511 10.5653 10.5653 10.7922 10.7922 10.7932 10.7932 11.0972 11.0972 11.1145 11.1145 11.1657 11.1657 11.2024 11.2024 11.5178 11.5178 11.5287 11.5287 11.9330 11.9330 12.1015 12.1015 12.1119 12.1119 12.2440 12.2440 12.5627 12.5627 13.1043 13.1043 14.0129 14.0129 14.0317 14.0317 14.0838 14.0838 14.2130 14.2130 14.2339 14.2339 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 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 ( 3428 PWs) bands (ev): -36.5223 -36.5223 -36.4951 -36.4951 -15.5596 -15.5596 -15.5071 -15.5071 -15.1124 -15.1124 -15.0320 -15.0320 -14.9096 -14.9096 -14.8532 -14.8532 7.3647 7.3647 8.4767 8.4767 9.3742 9.3742 9.6383 9.6383 9.9839 9.9839 10.0432 10.0432 10.1903 10.1903 10.3324 10.3324 10.3985 10.3985 10.5637 10.5637 10.6719 10.6719 10.7448 10.7448 10.7688 10.7688 10.9336 10.9336 11.0000 11.0000 11.0995 11.0995 11.4042 11.4042 11.4457 11.4457 11.8780 11.8780 11.9577 11.9577 12.0516 12.0516 12.2597 12.2597 12.6896 12.6896 13.0573 13.0573 14.0229 14.0229 14.1566 14.1566 14.2385 14.2385 14.4431 14.4431 14.5831 14.5831 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 0.0004 0.0004 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 ( 3468 PWs) bands (ev): -36.5223 -36.5223 -36.4951 -36.4951 -15.5619 -15.5619 -15.5044 -15.5044 -15.1294 -15.1294 -14.9900 -14.9900 -14.9456 -14.9456 -14.8432 -14.8432 7.5502 7.5502 8.4941 8.4941 9.0206 9.0206 9.5770 9.5770 9.8052 9.8052 9.9801 9.9801 10.3154 10.3154 10.3505 10.3505 10.4297 10.4297 10.4958 10.4958 10.5872 10.5872 10.6228 10.6228 10.7834 10.7834 10.9474 10.9474 11.2282 11.2282 11.3260 11.3260 11.4673 11.4673 11.5696 11.5696 11.7419 11.7419 11.8047 11.8047 12.1361 12.1361 12.3712 12.3712 12.6130 12.6130 13.3366 13.3366 13.9115 13.9115 14.0431 14.0431 14.1076 14.1076 14.4118 14.4118 15.0683 15.0683 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 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 0.3849-0.3402 ( 3452 PWs) bands (ev): -36.5358 -36.5358 -36.4816 -36.4816 -15.5780 -15.5780 -15.4760 -15.4760 -15.1334 -15.1334 -15.0051 -15.0051 -14.9332 -14.9332 -14.8466 -14.8466 6.7792 6.7792 8.6265 8.6265 9.3011 9.3011 9.5349 9.5349 9.5762 9.5762 9.8124 9.8124 10.2978 10.2978 10.4589 10.4589 10.5291 10.5291 10.6026 10.6026 10.6364 10.6364 10.7677 10.7677 10.8593 10.8593 11.0324 11.0324 11.1446 11.1446 11.2884 11.2884 11.7629 11.7629 11.7838 11.7838 11.8774 11.8774 12.0411 12.0411 12.1755 12.1755 12.6490 12.6490 12.7221 12.7221 13.5987 13.5987 13.7558 13.7558 13.8707 13.8707 13.9281 13.9281 14.0762 14.0762 14.4486 14.4486 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 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 0.2041 ( 3444 PWs) bands (ev): -36.5358 -36.5358 -36.4816 -36.4816 -15.5768 -15.5768 -15.4771 -15.4771 -15.1381 -15.1381 -14.9921 -14.9921 -14.9417 -14.9417 -14.8464 -14.8464 7.0445 7.0445 8.0534 8.0534 9.4061 9.4061 9.5161 9.5161 9.5497 9.5497 9.8867 9.8867 10.4022 10.4022 10.4544 10.4544 10.6416 10.6416 10.6631 10.6631 10.7389 10.7389 10.7395 10.7395 10.7971 10.7971 10.8446 10.8446 10.9471 10.9471 11.0162 11.0162 11.8484 11.8484 11.8631 11.8631 11.9727 11.9727 12.0660 12.0660 12.1464 12.1464 12.9738 12.9738 13.6209 13.6209 13.6414 13.6414 13.7108 13.7108 13.9085 13.9085 13.9346 13.9346 13.9450 13.9450 14.0044 14.0044 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 0.1683 0.1683 0.0000 0.0000 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 ( 3455 PWs) bands (ev): -36.5322 -36.5322 -36.4852 -36.4852 -15.5731 -15.5731 -15.4851 -15.4851 -15.1330 -15.1330 -14.9983 -14.9983 -14.9376 -14.9376 -14.8459 -14.8459 7.0830 7.0830 8.3406 8.3406 9.3644 9.3644 9.4857 9.4857 9.6634 9.6634 9.9082 9.9082 10.3234 10.3234 10.4077 10.4077 10.4936 10.4936 10.6715 10.6715 10.6959 10.6959 10.7465 10.7465 10.8219 10.8219 10.9043 10.9043 10.9974 10.9974 11.1324 11.1324 11.7275 11.7275 11.7757 11.7757 11.8920 11.8920 12.0457 12.0457 12.1195 12.1195 12.6526 12.6526 12.8634 12.8634 13.4546 13.4546 13.7938 13.7938 13.8775 13.8775 14.0628 14.0628 14.1454 14.1454 14.6015 14.6015 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 0.9985 0.9985 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 ( 3428 PWs) bands (ev): -36.5223 -36.5223 -36.4951 -36.4951 -15.5596 -15.5596 -15.5071 -15.5071 -15.1124 -15.1124 -15.0320 -15.0320 -14.9096 -14.9096 -14.8532 -14.8532 7.3647 7.3647 8.4767 8.4767 9.3742 9.3742 9.6384 9.6384 9.9839 9.9839 10.0432 10.0432 10.1903 10.1903 10.3324 10.3324 10.3985 10.3985 10.5637 10.5637 10.6719 10.6719 10.7448 10.7448 10.7688 10.7688 10.9336 10.9336 11.0000 11.0000 11.0995 11.0995 11.4042 11.4042 11.4457 11.4457 11.8780 11.8780 11.9577 11.9577 12.0516 12.0516 12.2597 12.2597 12.6896 12.6896 13.0573 13.0573 14.0229 14.0229 14.1566 14.1566 14.2385 14.2385 14.4431 14.4431 14.5831 14.5831 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 0.0004 0.0004 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 ( 3442 PWs) bands (ev): -36.5087 -36.5087 -36.5087 -36.5087 -15.5356 -15.5356 -15.5356 -15.5356 -15.0758 -15.0758 -15.0758 -15.0758 -14.8760 -14.8760 -14.8760 -14.8760 7.9192 7.9192 7.9192 7.9192 9.7069 9.7069 9.7069 9.7069 10.1303 10.1303 10.1303 10.1303 10.2406 10.2406 10.2406 10.2406 10.4249 10.4249 10.4249 10.4249 10.6823 10.6823 10.6823 10.6823 10.8436 10.8436 10.8436 10.8436 11.0636 11.0636 11.0636 11.0636 11.0850 11.0850 11.0850 11.0850 11.9741 11.9741 11.9741 11.9741 12.0658 12.0658 12.0658 12.0658 12.8522 12.8522 12.8522 12.8522 14.2471 14.2471 14.2471 14.2471 14.3213 14.3213 14.3213 14.3213 14.9706 14.9706 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 0.9994 0.9994 0.9994 0.9994 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 ( 3464 PWs) bands (ev): -36.5447 -36.5447 -36.4728 -36.4728 -15.5887 -15.5887 -15.4527 -15.4527 -15.1199 -15.1199 -15.0497 -15.0497 -14.9015 -14.9015 -14.8580 -14.8580 6.1585 6.1585 8.9776 8.9776 9.1869 9.1869 9.6005 9.6005 9.6425 9.6425 9.7695 9.7695 10.2535 10.2535 10.3087 10.3087 10.3697 10.3697 10.5080 10.5080 11.0167 11.0167 11.1032 11.1032 11.1620 11.1620 11.1771 11.1771 11.3247 11.3247 11.4707 11.4707 11.7282 11.7282 11.7932 11.7932 11.9334 11.9334 12.1056 12.1056 12.2984 12.2984 12.5752 12.5752 12.6379 12.6379 13.1084 13.1084 13.6903 13.6903 13.7641 13.7641 13.9097 13.9097 14.1136 14.1136 14.1522 14.1522 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 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 ( 3445 PWs) bands (ev): -36.5495 -36.5495 -36.4679 -36.4679 -15.5946 -15.5946 -15.4374 -15.4374 -15.1241 -15.1241 -15.0544 -15.0544 -14.9006 -14.9006 -14.8579 -14.8579 5.8964 5.8964 9.0250 9.0250 9.2582 9.2582 9.4024 9.4024 9.5816 9.5816 9.7871 9.7871 10.1880 10.1880 10.2834 10.2834 10.3639 10.3639 10.4364 10.4364 11.1010 11.1010 11.2473 11.2473 11.3500 11.3500 11.4027 11.4027 11.4899 11.4899 11.5167 11.5167 11.8169 11.8169 11.8674 11.8674 11.9324 11.9324 12.2820 12.2820 12.4119 12.4119 12.4368 12.4368 12.6233 12.6233 13.2340 13.2340 13.3320 13.3320 13.6753 13.6753 13.8154 13.8154 14.0718 14.0718 14.1271 14.1271 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 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 0.2887-0.8165 ( 3437 PWs) bands (ev): -36.5322 -36.5322 -36.4852 -36.4852 -15.5735 -15.5735 -15.4848 -15.4848 -15.1242 -15.1242 -15.0199 -15.0199 -14.9212 -14.9212 -14.8492 -14.8492 6.8734 6.8734 8.8332 8.8332 9.1567 9.1567 9.6426 9.6426 9.7253 9.7253 9.8667 9.8667 10.2794 10.2794 10.3754 10.3754 10.4670 10.4670 10.6271 10.6271 10.6653 10.6653 10.7347 10.7347 10.8126 10.8126 11.0804 11.0804 11.1487 11.1487 11.2739 11.2739 11.5436 11.5436 11.7071 11.7071 11.8431 11.8431 11.9745 11.9745 12.1286 12.1286 12.4993 12.4993 12.5928 12.5928 13.1331 13.1331 14.0065 14.0065 14.0372 14.0372 14.0587 14.0587 14.1281 14.1281 14.5387 14.5387 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 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 0.2887-0.6124 ( 3438 PWs) bands (ev): -36.5223 -36.5223 -36.4951 -36.4951 -15.5617 -15.5617 -15.5044 -15.5044 -15.1292 -15.1292 -14.9903 -14.9903 -14.9451 -14.9451 -14.8432 -14.8432 7.5718 7.5718 8.3833 8.3833 9.1838 9.1838 9.4904 9.4904 9.8280 9.8280 10.0414 10.0414 10.2047 10.2047 10.3811 10.3811 10.4264 10.4264 10.4893 10.4893 10.5593 10.5593 10.7524 10.7524 10.8239 10.8239 10.9253 10.9253 11.0574 11.0574 11.2999 11.2999 11.4466 11.4466 11.6646 11.6646 11.7466 11.7466 11.8132 11.8132 12.1387 12.1387 12.4264 12.4264 12.6939 12.6939 13.1079 13.1079 13.9966 13.9966 14.0234 14.0234 14.1609 14.1609 14.3130 14.3130 15.0618 15.0618 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 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 0.1361 ( 3455 PWs) bands (ev): -36.5322 -36.5322 -36.4852 -36.4852 -15.5731 -15.5731 -15.4851 -15.4851 -15.1330 -15.1330 -14.9983 -14.9983 -14.9376 -14.9376 -14.8459 -14.8459 7.0830 7.0830 8.3406 8.3406 9.3644 9.3644 9.4857 9.4857 9.6634 9.6634 9.9082 9.9082 10.3234 10.3234 10.4077 10.4077 10.4936 10.4936 10.6715 10.6715 10.6959 10.6959 10.7465 10.7465 10.8219 10.8219 10.9043 10.9043 10.9974 10.9974 11.1324 11.1324 11.7275 11.7275 11.7757 11.7757 11.8920 11.8920 12.0457 12.0457 12.1195 12.1195 12.6526 12.6526 12.8634 12.8634 13.4546 13.4546 13.7938 13.7938 13.8775 13.8775 14.0628 14.0628 14.1454 14.1454 14.6015 14.6015 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 0.9985 0.9985 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 ( 3452 PWs) bands (ev): -36.5358 -36.5358 -36.4816 -36.4816 -15.5780 -15.5780 -15.4760 -15.4760 -15.1334 -15.1334 -15.0051 -15.0051 -14.9332 -14.9332 -14.8466 -14.8466 6.7792 6.7792 8.6265 8.6265 9.3011 9.3011 9.5349 9.5349 9.5762 9.5762 9.8124 9.8124 10.2978 10.2978 10.4589 10.4589 10.5291 10.5291 10.6026 10.6026 10.6364 10.6364 10.7677 10.7677 10.8593 10.8593 11.0324 11.0324 11.1446 11.1446 11.2884 11.2884 11.7629 11.7629 11.7838 11.7838 11.8774 11.8774 12.0411 12.0411 12.1755 12.1755 12.6490 12.6490 12.7221 12.7221 13.5987 13.5987 13.7558 13.7558 13.8707 13.8707 13.9281 13.9281 14.0762 14.0762 14.4486 14.4486 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 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 0.5443 ( 3437 PWs) bands (ev): -36.5322 -36.5322 -36.4852 -36.4852 -15.5735 -15.5735 -15.4848 -15.4848 -15.1242 -15.1242 -15.0199 -15.0199 -14.9212 -14.9212 -14.8492 -14.8492 6.8734 6.8734 8.8332 8.8332 9.1567 9.1567 9.6426 9.6426 9.7253 9.7253 9.8667 9.8667 10.2794 10.2794 10.3754 10.3754 10.4670 10.4670 10.6271 10.6271 10.6653 10.6653 10.7347 10.7347 10.8126 10.8126 11.0804 11.0804 11.1487 11.1487 11.2739 11.2739 11.5436 11.5436 11.7071 11.7071 11.8431 11.8431 11.9745 11.9745 12.1286 12.1286 12.4994 12.4994 12.5928 12.5928 13.1331 13.1331 14.0065 14.0065 14.0372 14.0372 14.0587 14.0587 14.1281 14.1281 14.5387 14.5387 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 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 = 0.1667-0.6736-0.4763 ( 3428 PWs) bands (ev): -36.5223 -36.5223 -36.4951 -36.4951 -15.5596 -15.5596 -15.5071 -15.5071 -15.1124 -15.1124 -15.0320 -15.0320 -14.9096 -14.9096 -14.8532 -14.8532 7.3647 7.3647 8.4767 8.4767 9.3742 9.3742 9.6384 9.6384 9.9839 9.9839 10.0432 10.0432 10.1903 10.1903 10.3324 10.3324 10.3985 10.3985 10.5637 10.5637 10.6719 10.6719 10.7448 10.7448 10.7688 10.7688 10.9336 10.9336 11.0000 11.0000 11.0995 11.0995 11.4042 11.4042 11.4457 11.4457 11.8780 11.8780 11.9577 11.9577 12.0516 12.0516 12.2597 12.2597 12.6896 12.6896 13.0573 13.0573 14.0229 14.0229 14.1566 14.1566 14.2385 14.2385 14.4431 14.4431 14.5831 14.5831 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 0.0004 0.0004 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 ( 3426 PWs) bands (ev): -36.5087 -36.5087 -36.5087 -36.5087 -15.5493 -15.5493 -15.5211 -15.5211 -15.1193 -15.1193 -15.0128 -15.0128 -14.9251 -14.9251 -14.8468 -14.8468 8.0468 8.0468 8.0469 8.0469 9.4133 9.4133 9.4209 9.4209 10.1033 10.1033 10.1065 10.1065 10.2220 10.2220 10.2301 10.2301 10.3297 10.3297 10.3412 10.3412 10.6503 10.6503 10.6708 10.6708 10.9021 10.9021 10.9110 10.9110 11.0662 11.0662 11.1335 11.1335 11.3556 11.3556 11.3963 11.3963 11.7492 11.7492 11.8334 11.8334 12.1844 12.1844 12.2065 12.2065 12.8127 12.8127 12.8321 12.8321 14.1778 14.1778 14.1925 14.1925 14.2394 14.2394 14.2583 14.2583 15.2482 15.2482 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 0.9999 0.9999 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 ( 3438 PWs) bands (ev): -36.5223 -36.5223 -36.4951 -36.4951 -15.5617 -15.5617 -15.5044 -15.5044 -15.1292 -15.1292 -14.9903 -14.9903 -14.9451 -14.9451 -14.8432 -14.8432 7.5718 7.5718 8.3833 8.3833 9.1838 9.1838 9.4904 9.4904 9.8280 9.8280 10.0414 10.0414 10.2047 10.2047 10.3811 10.3811 10.4264 10.4264 10.4893 10.4893 10.5593 10.5593 10.7524 10.7524 10.8239 10.8239 10.9253 10.9253 11.0574 11.0574 11.2999 11.2999 11.4466 11.4466 11.6646 11.6646 11.7466 11.7466 11.8132 11.8132 12.1387 12.1387 12.4264 12.4264 12.6939 12.6939 13.1079 13.1079 13.9966 13.9966 14.0234 14.0234 14.1609 14.1609 14.3130 14.3130 15.0618 15.0618 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 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 = 0.3333-0.5774-0.0000 ( 3468 PWs) bands (ev): -36.5223 -36.5223 -36.4951 -36.4951 -15.5619 -15.5619 -15.5044 -15.5044 -15.1294 -15.1294 -14.9900 -14.9900 -14.9456 -14.9456 -14.8432 -14.8432 7.5503 7.5503 8.4941 8.4941 9.0206 9.0206 9.5771 9.5771 9.8052 9.8052 9.9801 9.9801 10.3154 10.3154 10.3505 10.3505 10.4297 10.4297 10.4958 10.4958 10.5872 10.5872 10.6228 10.6228 10.7833 10.7833 10.9474 10.9474 11.2282 11.2282 11.3260 11.3260 11.4673 11.4673 11.5696 11.5696 11.7419 11.7419 11.8047 11.8047 12.1361 12.1361 12.3712 12.3712 12.6130 12.6130 13.3366 13.3366 13.9115 13.9115 14.0431 14.0431 14.1076 14.1076 14.4118 14.4118 15.0683 15.0683 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 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 = 0.3333-0.5774 0.2041 ( 3438 PWs) bands (ev): -36.5223 -36.5223 -36.4951 -36.4951 -15.5617 -15.5617 -15.5044 -15.5044 -15.1292 -15.1292 -14.9903 -14.9903 -14.9451 -14.9451 -14.8432 -14.8432 7.5718 7.5718 8.3833 8.3833 9.1838 9.1838 9.4904 9.4904 9.8280 9.8280 10.0414 10.0414 10.2047 10.2047 10.3811 10.3811 10.4264 10.4264 10.4893 10.4893 10.5593 10.5593 10.7524 10.7524 10.8239 10.8239 10.9253 10.9253 11.0574 11.0574 11.2999 11.2999 11.4466 11.4466 11.6646 11.6646 11.7466 11.7466 11.8132 11.8132 12.1387 12.1387 12.4264 12.4264 12.6939 12.6939 13.1079 13.1079 13.9966 13.9966 14.0234 14.0234 14.1609 14.1609 14.3130 14.3130 15.0618 15.0618 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 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 12.9521 ev ! total energy = -598.26576397 Ry Harris-Foulkes estimate = -598.26576398 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -115.88095895 Ry hartree contribution = 124.85113672 Ry xc contribution = -201.97184832 Ry ewald contribution = -405.26396119 Ry smearing contrib. (-TS) = -0.00013222 Ry convergence has been achieved in 16 iterations Writing output data file ScNi2.save init_run : 2.57s CPU 2.69s WALL ( 1 calls) electrons : 114.93s CPU 116.45s WALL ( 1 calls) Called by init_run: wfcinit : 2.31s CPU 2.33s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 98.69s CPU 99.99s WALL ( 16 calls) sum_band : 14.52s CPU 14.70s WALL ( 16 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.07s CPU 0.07s WALL ( 17 calls) newd : 1.58s CPU 1.61s WALL ( 17 calls) mix_rho : 0.06s CPU 0.05s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.18s WALL ( 1056 calls) cegterg : 95.65s CPU 96.76s WALL ( 512 calls) Called by sum_band: sum_band:bec : 3.48s CPU 3.47s WALL ( 512 calls) addusdens : 0.86s CPU 0.86s WALL ( 16 calls) Called by *egterg: h_psi : 59.40s CPU 60.09s WALL ( 2639 calls) s_psi : 4.45s CPU 4.42s WALL ( 2639 calls) g_psi : 0.10s CPU 0.09s WALL ( 2095 calls) cdiaghg : 25.93s CPU 26.18s WALL ( 2607 calls) cegterg:over : 2.82s CPU 2.89s WALL ( 2095 calls) cegterg:upda : 2.06s CPU 2.15s WALL ( 2095 calls) cegterg:last : 1.04s CPU 1.04s WALL ( 617 calls) cdiaghg:chol : 1.60s CPU 1.51s WALL ( 2607 calls) cdiaghg:inve : 0.92s CPU 1.02s WALL ( 2607 calls) cdiaghg:para : 1.74s CPU 1.82s WALL ( 5214 calls) Called by h_psi: h_psi:vloc : 49.86s CPU 50.57s WALL ( 2639 calls) h_psi:vnl : 9.43s CPU 9.40s WALL ( 2639 calls) add_vuspsi : 5.11s CPU 5.29s WALL ( 2639 calls) General routines calbec : 5.52s CPU 5.35s WALL ( 3151 calls) fft : 0.16s CPU 0.17s WALL ( 511 calls) ffts : 0.05s CPU 0.03s WALL ( 132 calls) fftw : 54.20s CPU 55.19s WALL ( 544336 calls) interpolate : 0.08s CPU 0.08s WALL ( 132 calls) Parallel routines fft_scatter : 17.40s CPU 17.76s WALL ( 544979 calls) PWSCF : 2m 1.03s CPU 2m 4.01s WALL This run was terminated on: 20:56:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=