Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:39:58 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 67 41 11 9003 4223 611 Max 68 42 13 9016 4254 616 Sum 2431 1483 421 324241 152561 22053 bravais-lattice index = 14 lattice parameter (alat) = 9.8681 a.u. unit-cell volume = 2766.6269 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 372.00 number of Kohn-Sham states= 446 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 9.868149 celldm(2)= 1.000000 celldm(3)= 3.324397 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 3.324397 ) 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 0.300806 ) PseudoPot. # 1 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Rh 17.00 102.90550 Rh( 1.00) Y 11.00 88.90590 Y( 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 ) ( -1.6621984 ) 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 ) ( 1.6621984 ) 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 ) ( -1.6621984 ) 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 ) ( -1.6621984 ) 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 ) ( 1.6621984 ) 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 ) ( 1.6621984 ) 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 ) ( 1.6621984 ) 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 ) ( -1.6621984 ) 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 ) ( 1.6621984 ) 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 ) ( 1.6621984 ) 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 ) ( -1.6621984 ) 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 ) ( -1.6621984 ) 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= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1002688), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1002688), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1002688), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1002688), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 324241 G-vectors FFT dimensions: ( 60, 60, 200) Smooth grid: 152561 G-vectors FFT dimensions: ( 48, 48, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.42 Mb ( 1090, 446) NL pseudopotentials 6.79 Mb ( 545, 816) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.07 Mb ( 9006) G-vector shells 0.03 Mb ( 4418) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 29.67 Mb ( 1090, 1784) Each subspace H/S matrix 3.04 Mb ( 446, 446) Each matrix 11.11 Mb ( 816, 2, 446) Arrays for rho mixing 2.64 Mb ( 21600, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 371.96671, renormalised to 372.00000 Starting wfc are 516 randomized atomic wfcs total cpu time spent up to now is 17.7 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.03E-04, avg # of iterations = 1.6 total cpu time spent up to now is 113.6 secs total energy = -4577.05810710 Ry Harris-Foulkes estimate = -4579.14868089 Ry estimated scf accuracy < 2.60209061 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-04, avg # of iterations = 4.2 total cpu time spent up to now is 199.1 secs total energy = -4572.55218601 Ry Harris-Foulkes estimate = -4582.77526924 Ry estimated scf accuracy < 44.69319560 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-04, avg # of iterations = 4.2 total cpu time spent up to now is 275.5 secs total energy = -4578.05773311 Ry Harris-Foulkes estimate = -4579.09296746 Ry estimated scf accuracy < 8.35795411 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-04, avg # of iterations = 2.8 total cpu time spent up to now is 316.4 secs total energy = -4578.47246503 Ry Harris-Foulkes estimate = -4578.70740754 Ry estimated scf accuracy < 1.42260255 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 2.2 total cpu time spent up to now is 354.6 secs total energy = -4578.49733759 Ry Harris-Foulkes estimate = -4578.65944851 Ry estimated scf accuracy < 0.90837134 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 3.8 total cpu time spent up to now is 398.6 secs total energy = -4578.53667928 Ry Harris-Foulkes estimate = -4578.58475043 Ry estimated scf accuracy < 0.21471711 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-05, avg # of iterations = 3.8 total cpu time spent up to now is 443.2 secs total energy = -4578.55124072 Ry Harris-Foulkes estimate = -4578.55896777 Ry estimated scf accuracy < 0.06457620 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 2.4 total cpu time spent up to now is 481.7 secs total energy = -4578.54819411 Ry Harris-Foulkes estimate = -4578.55474713 Ry estimated scf accuracy < 0.01977713 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-06, avg # of iterations = 4.9 total cpu time spent up to now is 543.6 secs total energy = -4578.55164552 Ry Harris-Foulkes estimate = -4578.55189931 Ry estimated scf accuracy < 0.00110125 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 2.0 total cpu time spent up to now is 586.7 secs total energy = -4578.55164485 Ry Harris-Foulkes estimate = -4578.55176524 Ry estimated scf accuracy < 0.00054145 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 1.8 total cpu time spent up to now is 623.5 secs total energy = -4578.55169061 Ry Harris-Foulkes estimate = -4578.55169561 Ry estimated scf accuracy < 0.00001405 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-09, avg # of iterations = 3.2 total cpu time spent up to now is 680.7 secs total energy = -4578.55169491 Ry Harris-Foulkes estimate = -4578.55169649 Ry estimated scf accuracy < 0.00000673 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 1.9 total cpu time spent up to now is 717.3 secs total energy = -4578.55169559 Ry Harris-Foulkes estimate = -4578.55169564 Ry estimated scf accuracy < 0.00000023 Ry iteration # 14 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 3.0 total cpu time spent up to now is 767.2 secs total energy = -4578.55169564 Ry Harris-Foulkes estimate = -4578.55169567 Ry estimated scf accuracy < 0.00000029 Ry iteration # 15 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 1.1 total cpu time spent up to now is 801.0 secs total energy = -4578.55169565 Ry Harris-Foulkes estimate = -4578.55169566 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 2.0 total cpu time spent up to now is 838.3 secs total energy = -4578.55169565 Ry Harris-Foulkes estimate = -4578.55169566 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-12, avg # of iterations = 1.2 total cpu time spent up to now is 872.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19067 PWs) bands (ev): -60.2382 -60.2382 -60.2365 -60.2365 -60.2219 -60.2219 -60.2199 -60.2199 -60.1369 -60.1369 -60.1369 -60.1369 -60.1368 -60.1368 -60.1368 -60.1368 -60.1368 -60.1368 -60.1368 -60.1368 -60.1368 -60.1368 -60.1368 -60.1368 -60.1359 -60.1359 -60.1355 -60.1355 -59.9522 -59.9522 -59.9520 -59.9520 -59.9091 -59.9091 -59.9089 -59.9089 -30.8599 -30.8599 -30.8581 -30.8581 -30.8513 -30.8513 -30.8493 -30.8493 -30.8215 -30.8215 -30.8209 -30.8209 -30.8207 -30.8207 -30.8201 -30.8201 -30.8024 -30.8024 -30.7988 -30.7988 -30.6813 -30.6813 -30.6709 -30.6709 -30.6691 -30.6691 -30.6459 -30.6459 -30.5358 -30.5358 -30.5118 -30.5118 -30.4878 -30.4878 -30.4733 -30.4733 -27.1938 -27.1938 -27.1925 -27.1925 -27.1738 -27.1738 -27.1711 -27.1711 -27.0846 -27.0846 -27.0697 -27.0697 -27.0002 -27.0002 -26.9984 -26.9984 -26.9854 -26.9854 -26.9844 -26.9844 -26.9578 -26.9578 -26.9449 -26.9449 -26.8901 -26.8901 -26.8713 -26.8713 -26.8694 -26.8694 -26.8640 -26.8640 -26.8624 -26.8624 -26.7952 -26.7952 -26.7033 -26.7033 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13.8767 13.9164 13.9164 13.9675 13.9675 14.0104 14.0104 14.0392 14.0392 14.0795 14.0795 14.1122 14.1122 14.1444 14.1444 14.3295 14.3295 14.3545 14.3545 14.4055 14.4055 14.5550 14.5550 14.5647 14.5647 14.5948 14.5948 14.6028 14.6028 14.6235 14.6235 14.6668 14.6668 14.6957 14.6957 14.7375 14.7375 14.8038 14.8038 14.8344 14.8344 14.8858 14.8858 15.4966 15.4966 15.5383 15.5383 15.6212 15.6212 15.7285 15.7285 15.7686 15.7686 15.8327 15.8327 15.9535 15.9535 15.9862 15.9862 16.0146 16.0146 16.0578 16.0578 16.1867 16.1867 16.3428 16.3428 16.3461 16.3461 16.5273 16.5273 16.5970 16.5970 16.6258 16.6258 16.6718 16.6718 16.8743 16.8743 16.8755 16.8755 16.9002 16.9002 16.9275 16.9275 17.0143 17.0143 17.0455 17.0455 17.0806 17.0806 17.1505 17.1505 17.2746 17.2746 17.3054 17.3054 17.3177 17.3177 17.3260 17.3260 17.3348 17.3348 17.3409 17.3409 17.3522 17.3522 17.3541 17.3541 17.3982 17.3982 17.4846 17.4846 17.4923 17.4923 17.5765 17.5765 17.6385 17.6385 17.7533 17.7533 17.7621 17.7621 17.7723 17.7723 17.7938 17.7938 17.8107 17.8107 17.9486 17.9486 17.9761 17.9761 17.9869 17.9869 18.0039 18.0039 18.1310 18.1310 18.1393 18.1393 18.3238 18.3238 18.3487 18.3487 18.6195 18.6195 18.6682 18.6682 18.8091 18.8091 19.3601 19.3601 19.3935 19.3935 19.5895 19.5895 19.6061 19.6061 19.6587 19.6587 19.6601 19.6601 19.6712 19.6712 19.6754 19.6754 19.6830 19.6830 19.7001 19.7001 19.8659 19.8659 19.8846 19.8846 19.9952 19.9952 20.0806 20.0806 20.2066 20.2066 20.2943 20.2943 20.2986 20.2986 20.3168 20.3168 20.3287 20.3287 20.4495 20.4495 20.4613 20.4613 20.4877 20.4877 20.6723 20.6723 20.7252 20.7252 20.8298 20.8298 20.9306 20.9306 20.9558 20.9558 21.0775 21.0775 21.0945 21.0945 21.1078 21.1078 22.8579 22.8579 23.0694 23.0694 23.0940 23.0940 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9666 0.9666 0.9404 0.9404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1003 ( 19074 PWs) bands (ev): -60.2377 -60.2377 -60.2369 -60.2369 -60.2213 -60.2213 -60.2204 -60.2204 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14.0463 14.1302 14.1302 14.1450 14.1450 14.4069 14.4069 14.4331 14.4331 14.4787 14.4787 14.5336 14.5336 14.5449 14.5449 14.5689 14.5689 14.5950 14.5950 14.6019 14.6019 14.6433 14.6433 14.6547 14.6547 14.7714 14.7714 14.8058 14.8058 14.8193 14.8193 14.8366 14.8366 15.5658 15.5658 15.6510 15.6510 15.6877 15.6877 15.7037 15.7037 15.7644 15.7644 15.8677 15.8677 15.9928 15.9928 16.0246 16.0246 16.0350 16.0350 16.0587 16.0587 16.1416 16.1416 16.3586 16.3586 16.3604 16.3604 16.4702 16.4702 16.5966 16.5966 16.6342 16.6342 16.6388 16.6388 16.7964 16.7964 16.8570 16.8570 16.8861 16.8861 16.9094 16.9094 16.9758 16.9758 17.0726 17.0726 17.0945 17.0945 17.1164 17.1164 17.1789 17.1789 17.2385 17.2385 17.3084 17.3084 17.3277 17.3277 17.3315 17.3315 17.3324 17.3324 17.3427 17.3427 17.3493 17.3493 17.4457 17.4457 17.4724 17.4724 17.4738 17.4738 17.5386 17.5386 17.5888 17.5888 17.6261 17.6261 17.6784 17.6784 17.7776 17.7776 17.8031 17.8031 17.8184 17.8184 17.9119 17.9119 18.0636 18.0636 18.0658 18.0658 18.1901 18.1901 18.2190 18.2190 18.3220 18.3220 18.3637 18.3637 18.4344 18.4344 18.5991 18.5991 18.6553 18.6553 18.7662 18.7662 19.3388 19.3388 19.3620 19.3620 19.4765 19.4765 19.5214 19.5214 19.6465 19.6465 19.6524 19.6524 19.6614 19.6614 19.6622 19.6622 19.7068 19.7068 19.7612 19.7612 19.9171 19.9171 19.9746 19.9746 20.0484 20.0484 20.0629 20.0629 20.0723 20.0723 20.0906 20.0906 20.0922 20.0922 20.1203 20.1203 20.5843 20.5843 20.6528 20.6528 20.6581 20.6581 20.7148 20.7148 20.7280 20.7280 20.7614 20.7614 20.7982 20.7982 20.8959 20.8959 20.9272 20.9272 20.9805 20.9805 21.0059 21.0059 21.0274 21.0274 22.9429 22.9429 23.0924 23.0924 23.1121 23.1121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9997 0.9997 0.2728 0.2728 0.0431 0.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 19046 PWs) bands (ev): -60.2270 -60.2270 -60.2256 -60.2256 -60.2111 -60.2111 -60.2093 -60.2093 -60.1552 -60.1552 -60.1552 -60.1552 -60.1478 -60.1478 -60.1475 -60.1475 -60.1369 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18.7955 18.7955 18.8353 18.8353 18.9954 18.9954 19.1857 19.1857 19.2382 19.2382 19.2649 19.2649 19.5295 19.5295 19.7041 19.7041 19.8075 19.8075 20.0510 20.0510 20.1326 20.1326 20.1741 20.1741 20.2908 20.2908 20.3391 20.3391 20.4357 20.4357 20.5283 20.5283 20.5876 20.5876 20.6855 20.6855 20.8255 20.8255 20.9078 20.9078 20.9777 20.9777 21.2111 21.2111 21.2577 21.2577 21.5025 21.5025 21.6567 21.6567 21.7921 21.7921 22.2816 22.2816 22.6158 22.6158 22.6905 22.6905 22.8819 22.8819 22.8963 22.8963 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.7421 0.7421 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 19088 PWs) bands (ev): -60.2096 -60.2096 -60.2083 -60.2083 -60.1938 -60.1938 -60.1923 -60.1923 -60.1748 -60.1748 -60.1746 -60.1746 -60.1655 -60.1655 -60.1646 -60.1646 -60.1370 -60.1370 -60.1369 -60.1369 -60.1369 -60.1369 -60.1369 -60.1369 -60.1277 -60.1277 -60.1269 -60.1269 -59.9513 -59.9513 -59.9513 -59.9513 -59.9088 -59.9088 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15.2630 15.2630 15.3088 15.3088 15.3298 15.3298 15.3793 15.3793 15.3966 15.3966 15.4131 15.4131 15.4222 15.4222 15.4425 15.4425 15.4989 15.4989 15.5080 15.5080 15.5883 15.5883 15.6030 15.6030 15.6598 15.6598 15.6670 15.6670 15.7550 15.7550 15.7575 15.7575 15.7705 15.7705 15.7989 15.7989 15.8093 15.8093 15.8103 15.8103 15.9141 15.9141 15.9152 15.9152 16.0106 16.0106 16.0493 16.0493 16.1070 16.1070 16.2272 16.2272 16.2977 16.2977 16.3060 16.3060 16.3387 16.3387 16.5372 16.5372 16.7405 16.7405 16.8207 16.8207 16.8731 16.8731 17.0125 17.0125 17.0776 17.0776 17.0925 17.0925 17.1522 17.1522 17.1556 17.1556 17.1868 17.1868 17.2491 17.2491 17.2850 17.2850 17.4039 17.4039 17.4359 17.4359 17.5031 17.5031 17.5232 17.5232 17.5250 17.5250 17.5370 17.5370 17.6352 17.6352 17.6717 17.6717 17.7099 17.7099 17.7656 17.7656 17.8155 17.8155 17.8919 17.8919 17.9375 17.9375 18.2746 18.2746 18.4780 18.4780 18.6738 18.6738 18.7330 18.7330 18.7564 18.7564 18.8684 18.8684 19.1165 19.1165 19.3387 19.3387 19.3547 19.3547 19.5314 19.5314 19.7280 19.7280 19.9895 19.9895 20.0797 20.0797 20.1747 20.1747 20.3423 20.3423 20.5345 20.5345 20.5858 20.5858 20.7406 20.7406 20.8990 20.8990 20.9094 20.9094 20.9644 20.9644 20.9647 20.9647 20.9976 20.9976 21.1202 21.1202 21.1680 21.1680 21.1883 21.1883 21.2403 21.2403 21.5419 21.5419 21.8000 21.8000 22.0050 22.0050 22.1534 22.1534 22.2448 22.2448 22.2585 22.2585 22.5009 22.5009 22.6205 22.6205 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1003 ( 19090 PWs) bands (ev): -60.2093 -60.2093 -60.2086 -60.2086 -60.1933 -60.1933 -60.1926 -60.1926 -60.1748 -60.1748 -60.1747 -60.1747 -60.1653 -60.1653 -60.1648 -60.1648 -60.1369 -60.1369 -60.1369 -60.1369 -60.1369 -60.1369 -60.1369 -60.1369 -60.1275 -60.1275 -60.1271 -60.1271 -59.9513 -59.9513 -59.9513 -59.9513 -59.9088 -59.9088 -59.9088 -59.9088 -30.8393 -30.8393 -30.8388 -30.8388 -30.8325 -30.8325 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15.3892 15.3982 15.3982 15.4345 15.4345 15.4703 15.4703 15.5288 15.5288 15.5345 15.5345 15.6147 15.6147 15.6499 15.6499 15.6790 15.6790 15.7130 15.7130 15.7536 15.7536 15.7663 15.7663 15.7755 15.7755 15.7965 15.7965 15.8047 15.8047 15.8278 15.8278 15.8958 15.8958 15.9155 15.9155 16.0659 16.0659 16.0922 16.0922 16.1277 16.1277 16.2322 16.2322 16.2592 16.2592 16.3256 16.3256 16.3336 16.3336 16.4132 16.4132 16.7970 16.7970 16.8114 16.8114 16.8545 16.8545 16.9897 16.9897 17.0334 17.0334 17.0742 17.0742 17.1421 17.1421 17.1979 17.1979 17.2177 17.2177 17.2549 17.2549 17.2891 17.2891 17.4167 17.4167 17.4606 17.4606 17.4884 17.4884 17.5053 17.5053 17.5278 17.5278 17.6495 17.6495 17.6689 17.6689 17.6844 17.6844 17.7058 17.7058 17.7689 17.7689 17.8797 17.8797 17.8879 17.8879 17.9293 17.9293 18.0802 18.0802 18.1835 18.1835 18.6322 18.6322 18.7136 18.7136 18.9514 18.9514 19.0323 19.0323 19.1708 19.1708 19.3651 19.3651 19.4244 19.4244 19.4519 19.4519 19.6914 19.6914 20.0024 20.0024 20.1692 20.1692 20.2366 20.2366 20.2928 20.2928 20.4705 20.4705 20.5808 20.5808 20.6151 20.6151 20.6711 20.6711 20.7787 20.7787 21.0181 21.0181 21.0700 21.0700 21.0985 21.0985 21.1387 21.1387 21.2312 21.2312 21.2412 21.2412 21.2986 21.2986 21.4698 21.4698 21.8665 21.8665 22.0228 22.0228 22.0838 22.0838 22.2780 22.2780 22.3046 22.3046 22.3314 22.3314 22.7282 22.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.3785 0.3785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 19072 PWs) bands (ev): -60.2096 -60.2096 -60.2083 -60.2083 -60.1937 -60.1937 -60.1923 -60.1923 -60.1749 -60.1749 -60.1747 -60.1747 -60.1655 -60.1655 -60.1646 -60.1646 -60.1369 -60.1369 -60.1369 -60.1369 -60.1369 -60.1369 -60.1368 -60.1368 -60.1277 -60.1277 -60.1269 -60.1269 -59.9513 -59.9513 -59.9513 -59.9513 -59.9088 -59.9088 -59.9088 -59.9088 -30.8393 -30.8393 -30.8369 -30.8369 -30.8322 -30.8322 -30.8307 -30.8307 -30.8263 -30.8263 -30.8193 -30.8193 -30.7766 -30.7766 -30.7726 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-4.9109 -4.8494 -4.8494 -4.8490 -4.8490 -3.7841 -3.7841 -3.7796 -3.7796 -3.7147 -3.7147 -3.7144 -3.7144 -3.6018 -3.6018 -3.5893 -3.5893 -3.4768 -3.4768 -3.4678 -3.4678 -3.3868 -3.3868 -3.3802 -3.3802 -3.2834 -3.2834 -3.2784 -3.2784 12.5549 12.5549 12.7661 12.7661 12.9412 12.9412 13.1579 13.1579 13.1665 13.1665 13.5706 13.5706 13.5807 13.5807 13.6224 13.6224 13.6790 13.6790 13.7581 13.7581 13.7658 13.7658 13.8024 13.8024 13.8237 13.8237 13.8244 13.8244 13.8301 13.8301 14.0429 14.0429 14.0756 14.0756 14.0967 14.0967 14.1071 14.1071 14.2069 14.2069 14.2531 14.2531 14.2636 14.2636 14.2873 14.2873 14.2982 14.2982 14.4465 14.4465 14.4608 14.4608 14.5609 14.5609 14.6075 14.6075 14.6517 14.6517 14.6661 14.6661 14.6928 14.6928 14.7959 14.7959 14.8433 14.8433 14.8627 14.8627 14.9614 14.9614 15.0159 15.0159 15.0253 15.0253 15.0983 15.0983 15.1580 15.1580 15.2124 15.2124 15.2446 15.2446 15.3571 15.3571 15.4011 15.4011 15.4149 15.4149 15.4751 15.4751 15.5187 15.5187 15.5349 15.5349 15.5467 15.5467 15.6263 15.6263 15.6696 15.6696 15.7127 15.7127 15.7416 15.7416 15.7517 15.7517 15.8008 15.8008 15.8432 15.8432 15.9046 15.9046 15.9431 15.9431 16.0250 16.0250 16.0795 16.0795 16.0916 16.0916 16.1389 16.1389 16.1834 16.1834 16.2246 16.2246 16.2508 16.2508 16.5035 16.5035 16.5993 16.5993 16.6129 16.6129 16.6840 16.6840 16.7250 16.7250 16.7730 16.7730 16.8464 16.8464 16.8607 16.8607 16.9335 16.9335 17.0074 17.0074 17.0541 17.0541 17.1627 17.1627 17.2610 17.2610 17.2909 17.2909 17.3851 17.3851 17.4174 17.4174 17.4461 17.4461 17.4794 17.4794 17.5462 17.5462 17.6247 17.6247 17.6457 17.6457 17.6739 17.6739 17.8000 17.8000 17.8740 17.8740 18.0551 18.0551 18.0786 18.0786 18.1167 18.1167 18.2126 18.2126 18.2449 18.2449 18.3762 18.3762 18.4560 18.4560 18.4970 18.4970 18.7772 18.7772 18.8285 18.8285 18.8542 18.8542 18.8930 18.8930 19.1642 19.1642 19.5056 19.5056 19.6578 19.6578 19.6812 19.6812 19.7299 19.7299 20.1357 20.1357 20.3361 20.3361 20.3421 20.3421 20.5016 20.5016 20.5051 20.5051 20.5547 20.5547 20.7928 20.7928 20.9066 20.9066 20.9312 20.9312 20.9555 20.9555 21.0745 21.0745 21.2153 21.2153 21.3881 21.3881 21.4119 21.4119 21.7360 21.7360 21.7448 21.7448 21.8917 21.8917 22.1028 22.1028 22.3952 22.3952 22.4403 22.4403 22.5611 22.5611 22.7570 22.7570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9993 0.9993 0.9881 0.9881 0.0671 0.0671 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1003 ( 19024 PWs) bands (ev): -60.2093 -60.2093 -60.2086 -60.2086 -60.1933 -60.1933 -60.1927 -60.1927 -60.1748 -60.1748 -60.1747 -60.1747 -60.1652 -60.1652 -60.1648 -60.1648 -60.1369 -60.1369 -60.1369 -60.1369 -60.1368 -60.1368 -60.1368 -60.1368 -60.1275 -60.1275 -60.1271 -60.1271 -59.9513 -59.9513 -59.9513 -59.9513 -59.9088 -59.9088 -59.9088 -59.9088 -30.8392 -30.8392 -30.8369 -30.8369 -30.8322 -30.8322 -30.8306 -30.8306 -30.8259 -30.8259 -30.8198 -30.8198 -30.7763 -30.7763 -30.7717 -30.7717 -30.7690 -30.7690 -30.7663 -30.7663 -30.7141 -30.7141 -30.7093 -30.7093 -30.6815 -30.6815 -30.6760 -30.6760 -30.5430 -30.5430 -30.5416 -30.5416 -30.4948 -30.4948 -30.4934 -30.4934 -27.1644 -27.1644 -27.1270 -27.1270 -27.1012 -27.1012 -27.0927 -27.0927 -27.0762 -27.0762 -27.0262 -27.0262 -26.9737 -26.9737 -26.9712 -26.9712 -26.9620 -26.9620 -26.9373 -26.9373 -26.9271 -26.9271 -26.8981 -26.8981 -26.8888 -26.8888 -26.8680 -26.8680 -26.8537 -26.8537 -26.8458 -26.8458 -26.8191 -26.8191 -26.8087 -26.8087 -26.7813 -26.7813 -26.7640 -26.7640 -26.7569 -26.7569 -26.7530 -26.7530 -26.7126 -26.7126 -26.7066 -26.7066 -26.6887 -26.6887 -26.6547 -26.6547 -26.6500 -26.6500 -26.6383 -26.6383 -26.6185 -26.6185 -26.6080 -26.6080 -26.5748 -26.5748 -26.5637 -26.5637 -26.5172 -26.5172 -26.5111 -26.5111 -26.5018 -26.5018 -26.4997 -26.4997 -24.1681 -24.1681 -24.1680 -24.1680 -23.8202 -23.8202 -23.8201 -23.8201 -23.7961 -23.7961 -23.7961 -23.7961 -5.1791 -5.1791 -5.1790 -5.1790 -4.9110 -4.9110 -4.9109 -4.9109 -4.8493 -4.8493 -4.8491 -4.8491 -3.7838 -3.7838 -3.7798 -3.7798 -3.7146 -3.7146 -3.7144 -3.7144 -3.6018 -3.6018 -3.5893 -3.5893 -3.4764 -3.4764 -3.4682 -3.4682 -3.3864 -3.3864 -3.3805 -3.3805 -3.2833 -3.2833 -3.2785 -3.2785 12.5857 12.5857 12.6743 12.6743 13.0722 13.0722 13.1472 13.1472 13.1942 13.1942 13.3914 13.3914 13.5882 13.5882 13.6220 13.6220 13.6575 13.6575 13.7200 13.7200 13.7708 13.7708 13.7785 13.7785 13.8311 13.8311 13.8386 13.8386 13.9480 13.9480 14.0694 14.0694 14.1073 14.1073 14.1428 14.1428 14.1506 14.1506 14.1642 14.1642 14.2510 14.2510 14.2615 14.2615 14.2653 14.2653 14.2987 14.2987 14.4439 14.4439 14.4546 14.4546 14.5778 14.5778 14.5936 14.5936 14.6162 14.6162 14.6613 14.6613 14.7290 14.7290 14.7469 14.7469 14.8391 14.8391 14.9044 14.9044 14.9687 14.9687 15.0140 15.0140 15.0426 15.0426 15.1079 15.1079 15.1302 15.1302 15.1844 15.1844 15.2582 15.2582 15.2694 15.2694 15.3712 15.3712 15.4086 15.4086 15.4422 15.4422 15.4632 15.4632 15.5419 15.5419 15.5930 15.5930 15.6522 15.6522 15.6812 15.6812 15.7125 15.7125 15.7377 15.7377 15.7755 15.7755 15.8166 15.8166 15.8572 15.8572 15.9607 15.9607 16.0057 16.0057 16.0416 16.0416 16.0638 16.0638 16.0759 16.0759 16.1691 16.1691 16.1894 16.1894 16.2385 16.2385 16.2603 16.2603 16.5184 16.5184 16.5516 16.5516 16.5655 16.5655 16.6079 16.6079 16.7219 16.7219 16.7580 16.7580 16.8656 16.8656 16.8797 16.8797 16.9345 16.9345 17.0105 17.0105 17.0729 17.0729 17.1525 17.1525 17.2225 17.2225 17.2634 17.2634 17.3589 17.3589 17.4177 17.4177 17.4582 17.4582 17.5256 17.5256 17.5634 17.5634 17.6396 17.6396 17.6988 17.6988 17.7101 17.7101 17.7737 17.7737 17.8704 17.8704 18.0020 18.0020 18.0249 18.0249 18.1678 18.1678 18.2130 18.2130 18.2650 18.2650 18.3146 18.3146 18.4879 18.4879 18.5425 18.5425 18.8243 18.8243 18.8378 18.8378 18.8873 18.8873 18.9355 18.9355 19.0881 19.0881 19.2342 19.2342 19.5690 19.5690 19.6965 19.6965 20.0263 20.0263 20.1830 20.1830 20.3582 20.3582 20.3643 20.3643 20.4495 20.4495 20.4628 20.4628 20.6369 20.6369 20.7545 20.7545 20.8810 20.8810 20.8997 20.8997 20.9819 20.9819 21.1016 21.1016 21.1451 21.1451 21.2395 21.2395 21.5656 21.5656 21.6854 21.6854 21.7624 21.7624 21.8375 21.8375 22.2003 22.2003 22.3820 22.3820 22.4976 22.4976 22.5674 22.5674 22.6911 22.6911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6592 0.6592 0.0653 0.0653 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.1768 ev ! total energy = -4578.55169565 Ry Harris-Foulkes estimate = -4578.55169565 Ry estimated scf accuracy < 9.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -1667.83618382 Ry hartree contribution = 1050.21300830 Ry xc contribution = -642.53723277 Ry ewald contribution = -3318.39011584 Ry smearing contrib. (-TS) = -0.00117153 Ry convergence has been achieved in 17 iterations Writing output data file YRh3.save init_run : 18.46s CPU 15.15s WALL ( 1 calls) electrons : 1018.51s CPU 855.59s WALL ( 1 calls) Called by init_run: wfcinit : 16.00s CPU 13.50s WALL ( 1 calls) potinit : 0.23s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 813.82s CPU 744.65s WALL ( 18 calls) sum_band : 183.28s CPU 96.64s WALL ( 18 calls) v_of_rho : 0.57s CPU 0.30s WALL ( 18 calls) v_h : 0.05s CPU 0.02s WALL ( 18 calls) v_xc : 0.52s CPU 0.27s WALL ( 18 calls) newd : 20.52s CPU 13.06s WALL ( 18 calls) mix_rho : 0.58s CPU 0.29s WALL ( 18 calls) Called by c_bands: init_us_2 : 2.67s CPU 1.41s WALL ( 296 calls) cegterg : 772.58s CPU 722.74s WALL ( 144 calls) Called by sum_band: sum_band:bec : 19.15s CPU 9.72s WALL ( 144 calls) addusdens : 12.14s CPU 8.13s WALL ( 18 calls) Called by *egterg: h_psi : 299.56s CPU 247.91s WALL ( 556 calls) s_psi : 92.94s CPU 93.57s WALL ( 556 calls) g_psi : 0.91s CPU 0.92s WALL ( 404 calls) cdiaghg : 249.61s CPU 254.17s WALL ( 540 calls) cegterg:over : 51.18s CPU 51.24s WALL ( 404 calls) cegterg:upda : 31.00s CPU 31.63s WALL ( 404 calls) cegterg:last : 19.45s CPU 19.64s WALL ( 144 calls) cdiaghg:chol : 16.96s CPU 17.26s WALL ( 540 calls) cdiaghg:inve : 13.72s CPU 13.96s WALL ( 540 calls) cdiaghg:para : 33.46s CPU 33.96s WALL ( 1080 calls) Called by h_psi: h_psi:vloc : 194.66s CPU 141.86s WALL ( 556 calls) h_psi:vnl : 102.43s CPU 104.10s WALL ( 556 calls) add_vuspsi : 52.99s CPU 54.56s WALL ( 556 calls) General routines calbec : 110.51s CPU 80.67s WALL ( 700 calls) fft : 2.16s CPU 1.11s WALL ( 552 calls) ffts : 0.30s CPU 0.15s WALL ( 144 calls) fftw : 255.84s CPU 168.18s WALL ( 728396 calls) interpolate : 0.61s CPU 0.31s WALL ( 144 calls) Parallel routines fft_scatter : 86.01s CPU 68.95s WALL ( 729092 calls) PWSCF : 17m28.43s CPU 14m55.06s WALL This run was terminated on: 1:54:53 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=