Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8: 4: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 30 8 1628 968 143 Max 43 31 10 1635 987 149 Sum 3091 2197 613 117507 70309 10429 bravais-lattice index = 14 lattice parameter (alat) = 13.1430 a.u. unit-cell volume = 1669.6093 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 259.0000 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)= 13.143044 celldm(2)= 1.000000 celldm(3)= 0.849173 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.849173 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.177616 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Ni 10.00 58.69340 Ni( 1.00) Rb 9.00 85.46780 Rb( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4245866 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4245866 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4245866 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4245866 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4245866 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4245866 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4245866 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4245866 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4245866 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4245866 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4245866 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4245866 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2944040), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5888080), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2944040), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5888080), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2944040), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5888080), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2944040), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5888080), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 117507 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 70309 G-vectors FFT dimensions: ( 60, 60, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 254, 96) NL pseudopotentials 0.66 Mb ( 127, 340) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1635) G-vector shells 0.01 Mb ( 803) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 254, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.00 Mb ( 340, 2, 96) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 79.95376, renormalised to 80.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 58.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.65E-04, avg # of iterations = 2.1 total cpu time spent up to now is 14.4 secs total energy = -527.58737182 Ry Harris-Foulkes estimate = -527.97644686 Ry estimated scf accuracy < 0.50186855 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 5.9 total cpu time spent up to now is 21.3 secs total energy = -526.79290339 Ry Harris-Foulkes estimate = -528.76156270 Ry estimated scf accuracy < 8.37166377 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 4.3 total cpu time spent up to now is 27.5 secs total energy = -527.89994651 Ry Harris-Foulkes estimate = -527.90880538 Ry estimated scf accuracy < 0.04049489 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.06E-05, avg # of iterations = 4.6 total cpu time spent up to now is 32.3 secs total energy = -527.90502767 Ry Harris-Foulkes estimate = -527.90533684 Ry estimated scf accuracy < 0.00224398 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.80E-06, avg # of iterations = 8.0 total cpu time spent up to now is 39.5 secs total energy = -527.90539280 Ry Harris-Foulkes estimate = -527.90539274 Ry estimated scf accuracy < 0.00003208 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-08, avg # of iterations = 3.1 total cpu time spent up to now is 44.6 secs total energy = -527.90540200 Ry Harris-Foulkes estimate = -527.90540335 Ry estimated scf accuracy < 0.00000242 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 3.0 total cpu time spent up to now is 49.6 secs total energy = -527.90540286 Ry Harris-Foulkes estimate = -527.90540302 Ry estimated scf accuracy < 0.00000062 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-10, avg # of iterations = 2.8 total cpu time spent up to now is 54.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8791 PWs) bands (ev): -21.4208 -21.4208 -21.4147 -21.4147 -11.0650 -11.0650 -10.3850 -10.3850 -10.2715 -10.2715 -10.2685 -10.2685 -10.0545 -10.0545 -10.0542 -10.0542 -6.1703 -6.1703 -6.1094 -6.1094 -5.3216 -5.3216 -5.3139 -5.3139 -5.2406 -5.2406 -5.2355 -5.2355 -1.3379 -1.3379 -0.6690 -0.6690 -0.2946 -0.2946 0.3254 0.3254 0.3414 0.3414 0.7877 0.7877 0.7877 0.7877 0.9840 0.9840 1.0233 1.0233 1.0826 1.0826 1.0990 1.0990 1.4870 1.4870 1.5229 1.5229 2.2393 2.2393 2.3944 2.3944 2.5327 2.5327 2.5685 2.5685 2.8496 2.8496 2.8938 2.8938 3.3812 3.3812 3.4065 3.4065 3.7200 3.7200 3.7726 3.7726 3.9026 3.9026 4.5770 4.5770 4.6416 4.6416 5.1115 5.1115 5.1367 5.1367 8.2440 8.2440 9.3970 9.3970 10.1707 10.1707 10.4376 10.4376 10.4713 10.4714 10.6450 10.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 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 0.2944 ( 8784 PWs) bands (ev): -21.4198 -21.4198 -21.4154 -21.4154 -10.9783 -10.9783 -10.5003 -10.5003 -10.2387 -10.2387 -10.2363 -10.2363 -10.0851 -10.0851 -10.0845 -10.0845 -6.1617 -6.1617 -6.1205 -6.1205 -5.3103 -5.3103 -5.3037 -5.3037 -5.2540 -5.2540 -5.2527 -5.2527 -1.2000 -1.2000 -0.7614 -0.7614 0.0070 0.0070 0.3098 0.3098 0.3218 0.3218 0.6563 0.6563 0.6895 0.6895 0.7858 0.7858 0.8021 0.8021 1.1282 1.1282 1.1456 1.1456 1.7332 1.7332 1.8520 1.8520 1.8903 1.8903 2.3265 2.3265 2.5420 2.5420 2.6270 2.6270 2.7871 2.7871 3.1652 3.1652 3.4508 3.4508 3.5145 3.5145 3.6876 3.6876 3.7150 3.7150 3.8311 3.8311 4.6450 4.6450 4.6836 4.6836 5.0031 5.0031 5.0240 5.0240 8.9122 8.9122 8.9228 8.9228 10.0080 10.0080 10.0180 10.0180 10.2166 10.2166 10.4537 10.4537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9911 0.9911 0.8673 0.8673 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5888 ( 8796 PWs) bands (ev): -21.4175 -21.4175 -21.4175 -21.4175 -10.7533 -10.7533 -10.7533 -10.7533 -10.1608 -10.1608 -10.1608 -10.1608 -10.1594 -10.1594 -10.1594 -10.1594 -6.1427 -6.1427 -6.1427 -6.1427 -5.2896 -5.2896 -5.2896 -5.2896 -5.2759 -5.2759 -5.2759 -5.2759 -0.9301 -0.9301 -0.9301 -0.9301 0.3836 0.3836 0.3836 0.3836 0.3972 0.3972 0.3972 0.3972 0.7187 0.7187 0.7187 0.7187 0.9471 0.9471 0.9471 0.9471 0.9473 0.9473 0.9473 0.9473 2.3938 2.3938 2.3938 2.3938 2.4549 2.4549 2.4549 2.4549 2.5496 2.5496 2.5496 2.5496 3.4936 3.4936 3.4936 3.4936 3.5806 3.5806 3.5806 3.5806 3.6878 3.6878 3.6878 3.6878 4.8059 4.8059 4.8059 4.8059 4.8085 4.8085 4.8085 4.8085 9.2341 9.2341 9.2341 9.2341 10.0960 10.0960 10.0961 10.0963 10.1353 10.1355 10.1362 10.1372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0008 0.0008 0.0007 0.0007 0.0007 0.0007 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 0.2887-0.0000 ( 8785 PWs) bands (ev): -21.4199 -21.4199 -21.4154 -21.4154 -11.0381 -11.0381 -10.3620 -10.3620 -10.3135 -10.3135 -10.2793 -10.2793 -10.0917 -10.0917 -10.0502 -10.0502 -6.1471 -6.1471 -6.1049 -6.1049 -5.3025 -5.3025 -5.2731 -5.2731 -5.2434 -5.2434 -5.2212 -5.2212 -1.1522 -1.1522 -0.6734 -0.6734 -0.1574 -0.1574 0.2913 0.2913 0.4111 0.4111 0.7486 0.7486 0.7639 0.7639 0.8913 0.8913 1.0858 1.0858 1.0917 1.0917 1.1136 1.1136 1.3287 1.3287 1.4864 1.4864 2.0111 2.0111 2.0616 2.0616 2.4330 2.4330 2.5239 2.5239 2.7456 2.7456 2.9103 2.9103 3.3822 3.3822 3.4107 3.4107 3.7367 3.7367 3.8156 3.8156 3.9208 3.9208 4.5816 4.5816 4.6517 4.6517 4.9164 4.9164 5.1165 5.1165 8.8515 8.8515 9.5347 9.5347 10.4585 10.4585 10.8075 10.8075 10.8458 10.8459 10.9916 10.9917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9855 0.9855 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2944 ( 8816 PWs) bands (ev): -21.4191 -21.4191 -21.4159 -21.4159 -10.9491 -10.9491 -10.4684 -10.4684 -10.2889 -10.2889 -10.2451 -10.2451 -10.1281 -10.1281 -10.0829 -10.0829 -6.1400 -6.1400 -6.1115 -6.1115 -5.2896 -5.2896 -5.2698 -5.2698 -5.2523 -5.2523 -5.2316 -5.2316 -1.0321 -1.0321 -0.6524 -0.6524 0.0603 0.0603 0.2341 0.2341 0.3836 0.3836 0.5861 0.5861 0.7145 0.7145 0.7465 0.7465 0.8126 0.8126 1.0185 1.0185 1.1588 1.1588 1.6947 1.6947 1.7903 1.7903 1.8394 1.8394 2.1129 2.1129 2.2506 2.2506 2.5361 2.5361 2.6337 2.6337 3.2398 3.2398 3.4542 3.4542 3.5253 3.5253 3.6992 3.6992 3.7525 3.7525 3.8614 3.8614 4.5853 4.5853 4.6776 4.6776 4.8446 4.8446 5.0033 5.0033 9.2575 9.2575 9.4200 9.4200 10.2373 10.2373 10.3842 10.3842 10.6011 10.6011 11.0389 11.0404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9104 0.9104 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5888 ( 8786 PWs) bands (ev): -21.4174 -21.4174 -21.4174 -21.4174 -10.7202 -10.7202 -10.7202 -10.7202 -10.2114 -10.2114 -10.2114 -10.2114 -10.1632 -10.1632 -10.1632 -10.1632 -6.1258 -6.1258 -6.1258 -6.1258 -5.2707 -5.2707 -5.2707 -5.2707 -5.2528 -5.2528 -5.2528 -5.2528 -0.7808 -0.7808 -0.7807 -0.7807 0.2858 0.2858 0.2858 0.2858 0.4528 0.4528 0.4528 0.4528 0.7288 0.7288 0.7288 0.7288 0.8997 0.8997 0.8997 0.8997 0.9513 0.9513 0.9513 0.9513 2.1991 2.1991 2.1991 2.1991 2.2988 2.2988 2.2988 2.2988 2.4588 2.4588 2.4588 2.4588 3.5316 3.5316 3.5316 3.5316 3.5955 3.5955 3.5955 3.5955 3.7147 3.7147 3.7147 3.7147 4.6765 4.6765 4.6765 4.6765 4.8002 4.8002 4.8002 4.8002 9.5903 9.5903 9.5903 9.5903 10.3889 10.3889 10.3889 10.3890 10.5500 10.5500 10.5500 10.5943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9168 0.9168 0.9168 0.9168 0.0012 0.0012 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8766 PWs) bands (ev): -21.4186 -21.4186 -21.4165 -21.4165 -11.0073 -11.0073 -10.3930 -10.3930 -10.2886 -10.2886 -10.2871 -10.2871 -10.1479 -10.1479 -10.0465 -10.0465 -6.1188 -6.1188 -6.1060 -6.1060 -5.2766 -5.2766 -5.2535 -5.2535 -5.2238 -5.2238 -5.2135 -5.2135 -0.9339 -0.9339 -0.6783 -0.6783 0.1207 0.1207 0.1403 0.1403 0.5070 0.5070 0.7130 0.7130 0.7456 0.7456 0.8661 0.8661 1.0236 1.0236 1.0908 1.0908 1.1270 1.1270 1.2291 1.2291 1.4015 1.4015 1.6667 1.6667 1.7893 1.7893 2.4008 2.4008 2.5445 2.5445 2.5896 2.5896 2.9316 2.9316 3.3829 3.3829 3.4142 3.4142 3.7354 3.7354 3.8411 3.8411 3.9460 3.9460 4.5781 4.5781 4.6675 4.6675 4.7354 4.7354 5.1119 5.1119 9.6604 9.6604 9.9587 9.9587 10.0649 10.0649 10.8799 10.8799 11.3633 11.3633 11.4570 11.4571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9551 0.9551 0.1263 0.1263 0.0000 0.0000 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 0.2944 ( 8814 PWs) bands (ev): -21.4181 -21.4181 -21.4167 -21.4167 -10.9148 -10.9148 -10.4334 -10.4334 -10.3330 -10.3330 -10.2523 -10.2523 -10.1862 -10.1862 -10.0813 -10.0813 -6.1152 -6.1152 -6.1063 -6.1063 -5.2694 -5.2694 -5.2536 -5.2536 -5.2249 -5.2249 -5.2168 -5.2168 -0.8364 -0.8364 -0.5271 -0.5271 0.1359 0.1359 0.1725 0.1725 0.4615 0.4615 0.5532 0.5532 0.6365 0.6365 0.7612 0.7612 0.8269 0.8269 0.8548 0.8548 1.1945 1.1945 1.4905 1.4905 1.7825 1.7825 1.8363 1.8363 1.8983 1.8983 1.9884 1.9884 2.4723 2.4723 2.5103 2.5103 3.2858 3.2858 3.4557 3.4557 3.5348 3.5348 3.7014 3.7014 3.7796 3.7796 3.8922 3.8922 4.5161 4.5161 4.6837 4.6837 4.6971 4.6971 4.9956 4.9956 9.7775 9.7775 10.0083 10.0083 10.4187 10.4187 10.8829 10.8829 11.0623 11.0624 11.3963 11.3969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8662 0.8662 0.7070 0.7070 0.0000 0.0000 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 = 0.0000-0.5774-0.5888 ( 8808 PWs) bands (ev): -21.4173 -21.4173 -21.4173 -21.4173 -10.6793 -10.6793 -10.6793 -10.6793 -10.2701 -10.2701 -10.2701 -10.2701 -10.1662 -10.1662 -10.1662 -10.1662 -6.1092 -6.1092 -6.1092 -6.1092 -5.2588 -5.2588 -5.2588 -5.2588 -5.2220 -5.2220 -5.2220 -5.2220 -0.6035 -0.6035 -0.6035 -0.6035 0.2170 0.2170 0.2170 0.2170 0.5235 0.5235 0.5235 0.5235 0.6502 0.6502 0.6502 0.6502 0.8795 0.8795 0.8795 0.8795 0.9588 0.9588 0.9588 0.9588 1.9923 1.9923 1.9923 1.9923 2.1022 2.1022 2.1022 2.1022 2.4311 2.4311 2.4311 2.4311 3.5496 3.5496 3.5496 3.5496 3.6211 3.6211 3.6211 3.6211 3.7418 3.7418 3.7418 3.7418 4.5519 4.5519 4.5519 4.5519 4.7940 4.7940 4.7940 4.7940 10.1453 10.1453 10.1453 10.1453 10.5605 10.5606 10.5606 10.5606 11.0545 11.0546 11.0546 11.0546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8796 PWs) bands (ev): -21.4186 -21.4186 -21.4165 -21.4165 -11.0071 -11.0071 -10.3618 -10.3618 -10.3397 -10.3397 -10.2878 -10.2878 -10.1082 -10.1082 -10.0657 -10.0657 -6.1207 -6.1207 -6.1039 -6.1039 -5.2757 -5.2757 -5.2495 -5.2495 -5.2302 -5.2302 -5.2128 -5.2128 -0.9205 -0.9205 -0.6784 -0.6784 0.0447 0.0447 0.2783 0.2783 0.3643 0.3643 0.7222 0.7222 0.7343 0.7343 0.8596 0.8596 1.0802 1.0802 1.0993 1.0993 1.1205 1.1205 1.2250 1.2250 1.3904 1.3904 1.7457 1.7457 1.9297 1.9297 2.1788 2.1788 2.5364 2.5364 2.5928 2.5928 2.9435 2.9435 3.3829 3.3829 3.4146 3.4146 3.7707 3.7707 3.8306 3.8306 3.9365 3.9365 4.5883 4.5883 4.6572 4.6572 4.8348 4.8348 5.0121 5.0121 9.6074 9.6074 9.7697 9.7697 10.7514 10.7514 10.9469 10.9469 11.2189 11.2189 11.3717 11.3717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9785 0.9785 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2944 ( 8800 PWs) bands (ev): -21.4181 -21.4181 -21.4167 -21.4167 -10.9145 -10.9145 -10.4240 -10.4240 -10.3338 -10.3338 -10.2902 -10.2902 -10.1401 -10.1401 -10.0983 -10.0983 -6.1163 -6.1163 -6.1049 -6.1049 -5.2664 -5.2664 -5.2491 -5.2491 -5.2316 -5.2316 -5.2187 -5.2187 -0.8218 -0.8218 -0.5279 -0.5279 0.1262 0.1262 0.2294 0.2294 0.3547 0.3547 0.5190 0.5190 0.6057 0.6057 0.7831 0.7831 0.8007 0.8007 0.9716 0.9716 1.1660 1.1660 1.5633 1.5633 1.7383 1.7383 1.8389 1.8389 1.9042 1.9042 2.1317 2.1317 2.3313 2.3313 2.4691 2.4691 3.2976 3.2976 3.4567 3.4567 3.5349 3.5349 3.7249 3.7249 3.7723 3.7723 3.8828 3.8828 4.5502 4.5502 4.6275 4.6275 4.7910 4.7910 4.9210 4.9210 9.7590 9.7590 10.0718 10.0718 10.5988 10.5988 10.6066 10.6066 11.1763 11.1763 11.3083 11.3083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5888 ( 8830 PWs) bands (ev): -21.4173 -21.4173 -21.4173 -21.4173 -10.6788 -10.6788 -10.6781 -10.6781 -10.2753 -10.2753 -10.2750 -10.2750 -10.1625 -10.1625 -10.1613 -10.1613 -6.1099 -6.1099 -6.1082 -6.1082 -5.2534 -5.2534 -5.2533 -5.2533 -5.2296 -5.2296 -5.2265 -5.2265 -0.5949 -0.5949 -0.5905 -0.5905 0.2284 0.2284 0.2326 0.2326 0.4148 0.4148 0.4435 0.4435 0.6915 0.6915 0.7017 0.7017 0.8786 0.8786 0.8822 0.8822 0.9723 0.9723 0.9791 0.9791 2.0207 2.0207 2.0382 2.0382 2.1866 2.1866 2.2032 2.2032 2.2852 2.2852 2.3089 2.3089 3.5541 3.5541 3.5831 3.5831 3.5997 3.5997 3.6282 3.6282 3.7154 3.7154 3.7532 3.7532 4.5999 4.5999 4.6019 4.6019 4.7398 4.7398 4.7490 4.7490 10.1213 10.1213 10.1233 10.1233 10.7092 10.7092 10.7216 10.7216 11.0116 11.0116 11.0130 11.0130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996 0.9996 0.0950 0.0950 0.0506 0.0506 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 4.7091 ev ! total energy = -527.90540301 Ry Harris-Foulkes estimate = -527.90540299 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -190.40426596 Ry hartree contribution = 145.41141355 Ry xc contribution = -187.32939681 Ry ewald contribution = -295.58251188 Ry smearing contrib. (-TS) = -0.00064191 Ry convergence has been achieved in 8 iterations Writing output data file RbNiCl3.save init_run : 1.90s CPU 1.98s WALL ( 1 calls) electrons : 48.07s CPU 48.66s WALL ( 1 calls) Called by init_run: wfcinit : 1.47s CPU 1.51s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 40.55s CPU 41.02s WALL ( 9 calls) sum_band : 6.27s CPU 6.34s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.28s CPU 1.31s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 228 calls) cegterg : 39.18s CPU 39.56s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.25s WALL ( 108 calls) addusdens : 0.60s CPU 0.61s WALL ( 9 calls) Called by *egterg: h_psi : 23.99s CPU 24.39s WALL ( 580 calls) s_psi : 2.12s CPU 2.12s WALL ( 580 calls) g_psi : 0.02s CPU 0.03s WALL ( 460 calls) cdiaghg : 11.11s CPU 11.09s WALL ( 556 calls) cegterg:over : 1.34s CPU 1.33s WALL ( 460 calls) cegterg:upda : 0.90s CPU 0.92s WALL ( 460 calls) cegterg:last : 0.29s CPU 0.30s WALL ( 108 calls) cdiaghg:chol : 0.55s CPU 0.50s WALL ( 556 calls) cdiaghg:inve : 0.30s CPU 0.35s WALL ( 556 calls) cdiaghg:para : 0.78s CPU 0.71s WALL ( 1112 calls) Called by h_psi: h_psi:vloc : 19.52s CPU 19.88s WALL ( 580 calls) h_psi:vnl : 4.41s CPU 4.47s WALL ( 580 calls) add_vuspsi : 2.39s CPU 2.44s WALL ( 580 calls) General routines calbec : 2.74s CPU 2.73s WALL ( 688 calls) fft : 0.10s CPU 0.10s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 22.19s CPU 22.60s WALL ( 137396 calls) interpolate : 0.05s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 14.11s CPU 14.41s WALL ( 137741 calls) PWSCF : 54.91s CPU 57.43s WALL This run was terminated on: 8: 5: 0 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=