Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:38:50 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 30 8 1708 1012 148 Max 45 31 9 1713 1037 155 Sum 3103 2209 613 123173 73755 10851 bravais-lattice index = 14 lattice parameter (alat) = 13.1714 a.u. unit-cell volume = 1748.9339 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 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)= 13.171390 celldm(2)= 1.000000 celldm(3)= 0.883788 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 0.883788 ) 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 1.131494 ) 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 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 PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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) Rb 9.00 85.46780 Rb( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 0.4418938 ) 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 ) ( 0.4418938 ) 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 ) ( 0.4418938 ) 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 ) ( 0.4418938 ) 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 ) ( 0.4418938 ) 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 ) ( 0.4418938 ) 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 ) ( 0.4418938 ) 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 ) ( 0.4418938 ) 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 ) ( 0.4418938 ) 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 ) ( 0.4418938 ) 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 ) ( 0.4418938 ) 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 ) ( 0.4418938 ) 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 0.2828734), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5657468), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2828734), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5657468), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2828734), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5657468), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2828734), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5657468), 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: 123173 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 73755 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 268, 98) NL pseudopotentials 0.70 Mb ( 134, 340) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1711) G-vector shells 0.01 Mb ( 834) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.60 Mb ( 268, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 1.02 Mb ( 340, 2, 98) 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 81.95380, renormalised to 82.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 59.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.36E-04, avg # of iterations = 2.4 total cpu time spent up to now is 15.1 secs total energy = -571.91073965 Ry Harris-Foulkes estimate = -572.35184237 Ry estimated scf accuracy < 0.55106642 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-04, avg # of iterations = 3.2 total cpu time spent up to now is 20.6 secs total energy = -571.83482550 Ry Harris-Foulkes estimate = -572.92627742 Ry estimated scf accuracy < 3.16379718 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-04, avg # of iterations = 3.1 total cpu time spent up to now is 25.8 secs total energy = -572.24761511 Ry Harris-Foulkes estimate = -572.25292316 Ry estimated scf accuracy < 0.01126138 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 7.8 total cpu time spent up to now is 33.6 secs total energy = -572.25066426 Ry Harris-Foulkes estimate = -572.25094423 Ry estimated scf accuracy < 0.00139664 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 5.4 total cpu time spent up to now is 39.4 secs total energy = -572.25092541 Ry Harris-Foulkes estimate = -572.25118891 Ry estimated scf accuracy < 0.00101335 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 2.0 total cpu time spent up to now is 43.6 secs total energy = -572.25104324 Ry Harris-Foulkes estimate = -572.25104543 Ry estimated scf accuracy < 0.00000883 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.1 total cpu time spent up to now is 48.7 secs total energy = -572.25104693 Ry Harris-Foulkes estimate = -572.25104686 Ry estimated scf accuracy < 0.00000114 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 53.3 secs total energy = -572.25104718 Ry Harris-Foulkes estimate = -572.25104717 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-11, avg # of iterations = 2.4 total cpu time spent up to now is 58.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9199 PWs) bands (ev): -21.8824 -21.8824 -21.8778 -21.8778 -11.3252 -11.3252 -10.7613 -10.7613 -10.5572 -10.5572 -10.5548 -10.5548 -10.3806 -10.3806 -10.3803 -10.3803 -6.6190 -6.6190 -6.5701 -6.5701 -5.7658 -5.7658 -5.7585 -5.7585 -5.6987 -5.6987 -5.6974 -5.6974 -1.6880 -1.6880 -1.0747 -1.0747 -0.6457 -0.6457 -0.1560 -0.1560 -0.1505 -0.1505 0.3177 0.3177 0.3432 0.3432 0.4782 0.4782 0.4796 0.4796 0.6552 0.6552 0.6912 0.6912 0.8437 0.8437 0.8878 0.8878 1.4964 1.4964 1.7295 1.7295 1.7991 1.7991 1.8812 1.8812 1.9604 1.9604 2.0618 2.0618 2.1609 2.1609 2.2400 2.2400 2.3062 2.3062 2.3930 2.3930 2.4745 2.4745 3.2935 3.2935 3.3411 3.3411 3.7235 3.7235 3.7624 3.7624 7.4513 7.4513 8.2926 8.2926 9.7086 9.7086 9.8499 9.8499 10.0635 10.0635 10.2251 10.2254 10.2321 10.2329 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2829 ( 9241 PWs) bands (ev): -21.8816 -21.8816 -21.8784 -21.8784 -11.2519 -11.2519 -10.8548 -10.8548 -10.5308 -10.5308 -10.5288 -10.5288 -10.4058 -10.4058 -10.4053 -10.4053 -6.6117 -6.6117 -6.5782 -6.5782 -5.7545 -5.7545 -5.7513 -5.7513 -5.7109 -5.7109 -5.7074 -5.7074 -1.5669 -1.5669 -1.1298 -1.1298 -0.4295 -0.4295 -0.0911 -0.0911 -0.0883 -0.0883 0.2176 0.2176 0.2488 0.2488 0.2812 0.2812 0.2866 0.2866 0.4877 0.4877 0.5024 0.5024 1.0520 1.0520 1.2825 1.2825 1.3170 1.3170 1.8306 1.8306 1.8684 1.8684 1.9869 1.9869 2.0291 2.0291 2.0607 2.0607 2.1909 2.1909 2.2685 2.2685 2.2936 2.2936 2.3675 2.3675 2.3938 2.3938 3.3390 3.3390 3.3651 3.3651 3.6277 3.6277 3.6619 3.6619 8.0528 8.0528 8.0797 8.0797 9.4500 9.4500 9.4801 9.4801 9.4918 9.4919 9.9927 9.9927 10.2339 10.2339 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 1.0000 1.0000 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5657 ( 9230 PWs) bands (ev): -21.8799 -21.8799 -21.8799 -21.8799 -11.0633 -11.0633 -11.0633 -11.0633 -10.4677 -10.4677 -10.4677 -10.4677 -10.4666 -10.4666 -10.4666 -10.4666 -6.5955 -6.5955 -6.5955 -6.5955 -5.7373 -5.7373 -5.7373 -5.7373 -5.7268 -5.7268 -5.7268 -5.7268 -1.3107 -1.3107 -1.3107 -1.3107 0.0493 0.0493 0.0493 0.0493 0.0748 0.0748 0.0748 0.0748 0.1886 0.1886 0.1886 0.1886 0.2651 0.2651 0.2651 0.2651 0.2738 0.2738 0.2738 0.2738 1.7777 1.7777 1.7777 1.7777 1.8401 1.8401 1.8401 1.8401 2.0260 2.0260 2.0260 2.0260 2.2038 2.2038 2.2038 2.2038 2.2710 2.2710 2.2710 2.2710 2.2852 2.2852 2.2852 2.2852 3.4510 3.4510 3.4510 3.4510 3.4646 3.4646 3.4646 3.4646 8.3662 8.3662 8.3662 8.3662 9.3824 9.3824 9.3825 9.3825 9.6097 9.6097 9.6099 9.6105 9.6231 9.6231 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 0.6953 0.6953 0.6953 0.6953 0.4554 0.4554 0.4554 0.4554 0.0000 0.0000 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 ( 9213 PWs) bands (ev): -21.8817 -21.8817 -21.8783 -21.8783 -11.2985 -11.2985 -10.7325 -10.7325 -10.6040 -10.6040 -10.5641 -10.5641 -10.4195 -10.4195 -10.3778 -10.3778 -6.5979 -6.5979 -6.5638 -6.5638 -5.7490 -5.7490 -5.7211 -5.7211 -5.7002 -5.7002 -5.6805 -5.6805 -1.5189 -1.5189 -1.0715 -1.0715 -0.5222 -0.5222 -0.1695 -0.1695 -0.0931 -0.0931 0.3174 0.3174 0.3458 0.3458 0.4336 0.4336 0.4585 0.4585 0.5523 0.5523 0.7209 0.7209 0.7852 0.7852 0.8950 0.8950 1.4876 1.4876 1.7088 1.7088 1.7283 1.7283 1.7550 1.7550 1.8270 1.8270 1.9450 1.9450 2.0657 2.0657 2.1387 2.1387 2.3113 2.3113 2.3293 2.3293 2.4656 2.4656 3.2905 3.2905 3.3518 3.3518 3.4975 3.4975 3.7276 3.7276 8.0253 8.0253 8.4513 8.4513 9.8737 9.8737 10.2478 10.2478 10.3214 10.3214 10.4876 10.4876 10.5892 10.5892 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 0.9997 0.9997 0.0695 0.0695 0.0000 0.0000 0.0000 0.0000 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 0.2829 ( 9212 PWs) bands (ev): -21.8811 -21.8811 -21.8787 -21.8787 -11.2235 -11.2235 -10.8238 -10.8238 -10.5794 -10.5794 -10.5365 -10.5365 -10.4486 -10.4486 -10.4047 -10.4047 -6.5920 -6.5920 -6.5686 -6.5686 -5.7384 -5.7384 -5.7177 -5.7177 -5.7067 -5.7067 -5.6880 -5.6880 -1.4091 -1.4091 -1.0323 -1.0323 -0.3709 -0.3709 -0.1461 -0.1461 -0.0241 -0.0241 0.1605 0.1605 0.2256 0.2256 0.2386 0.2386 0.2776 0.2776 0.4297 0.4297 0.5731 0.5731 1.0867 1.0867 1.1811 1.1811 1.2762 1.2762 1.7551 1.7551 1.7759 1.7759 1.8516 1.8516 1.9243 1.9243 2.0725 2.0725 2.1036 2.1036 2.1825 2.1825 2.2455 2.2455 2.3016 2.3016 2.4359 2.4359 3.2703 3.2703 3.3658 3.3658 3.4295 3.4295 3.6285 3.6285 8.3495 8.3495 8.5436 8.5436 9.5854 9.5854 9.8396 9.8396 9.9086 9.9086 10.4268 10.4268 10.5655 10.5655 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 0.9992 0.9992 0.9169 0.9169 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5657 ( 9212 PWs) bands (ev): -21.8799 -21.8799 -21.8799 -21.8799 -11.0321 -11.0321 -11.0321 -11.0321 -10.5158 -10.5158 -10.5158 -10.5158 -10.4702 -10.4702 -10.4702 -10.4702 -6.5799 -6.5799 -6.5798 -6.5798 -5.7214 -5.7214 -5.7214 -5.7214 -5.7041 -5.7041 -5.7041 -5.7041 -1.1664 -1.1664 -1.1664 -1.1664 -0.0388 -0.0388 -0.0388 -0.0388 0.1104 0.1104 0.1104 0.1104 0.1576 0.1576 0.1576 0.1576 0.2764 0.2764 0.2764 0.2764 0.3064 0.3064 0.3064 0.3064 1.6600 1.6600 1.6600 1.6600 1.7650 1.7650 1.7650 1.7650 2.0048 2.0048 2.0048 2.0048 2.0650 2.0650 2.0650 2.0650 2.2136 2.2136 2.2136 2.2136 2.3315 2.3315 2.3315 2.3315 3.2958 3.2958 3.2958 3.2958 3.4498 3.4498 3.4498 3.4498 8.6790 8.6790 8.6790 8.6790 9.7503 9.7503 9.7505 9.7507 9.9365 9.9365 9.9367 9.9372 9.9939 9.9939 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 0.7129 0.7129 0.7129 0.7129 0.0000 0.0000 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 ( 9202 PWs) bands (ev): -21.8807 -21.8807 -21.8791 -21.8791 -11.2678 -11.2678 -10.7093 -10.7093 -10.6360 -10.6360 -10.5719 -10.5719 -10.4726 -10.4726 -10.3755 -10.3755 -6.5727 -6.5727 -6.5622 -6.5622 -5.7269 -5.7269 -5.7073 -5.7073 -5.6768 -5.6768 -5.6689 -5.6689 -1.3249 -1.3249 -1.0683 -1.0683 -0.3148 -0.3148 -0.2413 -0.2413 -0.0229 -0.0229 0.3184 0.3184 0.3551 0.3551 0.3867 0.3867 0.4393 0.4393 0.5393 0.5393 0.5549 0.5549 0.8090 0.8090 0.9034 0.9034 1.3316 1.3316 1.5021 1.5021 1.5630 1.5630 1.7265 1.7265 1.8109 1.8109 1.9710 1.9710 2.0654 2.0654 2.1067 2.1067 2.1538 2.1538 2.2859 2.2859 2.4983 2.4983 3.2671 3.2671 3.2803 3.2803 3.3709 3.3709 3.7154 3.7154 8.6192 8.6192 8.9549 8.9549 9.3953 9.3953 10.4350 10.4351 10.9254 10.9254 11.0182 11.0182 11.0484 11.0484 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 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 0.2829 ( 9212 PWs) bands (ev): -21.8804 -21.8804 -21.8793 -21.8793 -11.1903 -11.1903 -10.7864 -10.7864 -10.6284 -10.6284 -10.5429 -10.5429 -10.5030 -10.5030 -10.4040 -10.4040 -6.5696 -6.5696 -6.5623 -6.5623 -5.7209 -5.7209 -5.7073 -5.7073 -5.6770 -5.6770 -5.6710 -5.6710 -1.2277 -1.2277 -0.9259 -0.9259 -0.2503 -0.2503 -0.2278 -0.2278 0.0513 0.0513 0.0911 0.0911 0.1505 0.1505 0.2374 0.2374 0.2661 0.2661 0.3711 0.3711 0.6656 0.6656 1.0282 1.0282 1.1180 1.1180 1.2375 1.2375 1.5035 1.5035 1.5699 1.5699 1.8469 1.8469 1.9292 1.9292 2.0542 2.0542 2.0833 2.0833 2.1185 2.1185 2.1705 2.1705 2.2691 2.2691 2.4632 2.4632 3.1971 3.1971 3.2357 3.2357 3.3762 3.3762 3.6153 3.6153 8.7646 8.7646 9.0673 9.0673 9.7046 9.7046 10.1136 10.1136 10.5508 10.5509 10.7169 10.7169 10.7806 10.7807 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.5657 ( 9240 PWs) bands (ev): -21.8798 -21.8798 -21.8798 -21.8798 -10.9943 -10.9943 -10.9943 -10.9943 -10.5709 -10.5709 -10.5709 -10.5709 -10.4733 -10.4733 -10.4733 -10.4733 -6.5646 -6.5646 -6.5646 -6.5646 -5.7115 -5.7115 -5.7115 -5.7115 -5.6747 -5.6747 -5.6747 -5.6747 -0.9957 -0.9957 -0.9957 -0.9957 -0.1015 -0.1015 -0.1015 -0.1015 0.0764 0.0764 0.0764 0.0764 0.1506 0.1506 0.1506 0.1506 0.3035 0.3035 0.3035 0.3035 0.3410 0.3410 0.3410 0.3410 1.4847 1.4847 1.4847 1.4847 1.6660 1.6660 1.6660 1.6660 1.9075 1.9075 1.9075 1.9075 2.0763 2.0763 2.0763 2.0763 2.1849 2.1849 2.1849 2.1849 2.3404 2.3404 2.3404 2.3404 3.1490 3.1490 3.1490 3.1490 3.4427 3.4427 3.4427 3.4427 9.0959 9.0959 9.0959 9.0959 9.9521 9.9521 9.9521 9.9521 10.3874 10.3874 10.3874 10.3874 10.4669 10.4669 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 0.8070 0.8070 0.8070 0.8070 0.0000 0.0000 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 ( 9224 PWs) bands (ev): -21.8807 -21.8807 -21.8791 -21.8791 -11.2675 -11.2675 -10.6926 -10.6926 -10.6455 -10.6455 -10.6017 -10.6017 -10.4330 -10.4330 -10.3926 -10.3926 -6.5741 -6.5741 -6.5605 -6.5605 -5.7253 -5.7253 -5.7035 -5.7035 -5.6827 -5.6827 -5.6692 -5.6692 -1.3135 -1.3135 -1.0683 -1.0683 -0.3593 -0.3593 -0.1381 -0.1381 -0.1229 -0.1229 0.3175 0.3175 0.3474 0.3474 0.4008 0.4008 0.4292 0.4292 0.5094 0.5094 0.6056 0.6056 0.8299 0.8299 0.8642 0.8642 1.4261 1.4261 1.5050 1.5050 1.6799 1.6799 1.7270 1.7270 1.7891 1.7891 1.8223 1.8223 1.9910 1.9910 2.0720 2.0720 2.1704 2.1704 2.3599 2.3599 2.4786 2.4786 3.2933 3.2933 3.3535 3.3535 3.4000 3.4000 3.6010 3.6010 8.5972 8.5972 8.8615 8.8615 10.0057 10.0057 10.0972 10.0972 10.6522 10.6522 10.8475 10.8475 11.0652 11.0652 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 0.9997 0.9997 0.9898 0.9898 0.0000 0.0000 0.0000 0.0000 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 0.2829 ( 9208 PWs) bands (ev): -21.8804 -21.8804 -21.8793 -21.8793 -11.1900 -11.1900 -10.7825 -10.7825 -10.6227 -10.6227 -10.5845 -10.5845 -10.4566 -10.4566 -10.4186 -10.4186 -6.5705 -6.5705 -6.5612 -6.5612 -5.7179 -5.7179 -5.7031 -5.7031 -5.6831 -5.6831 -5.6732 -5.6732 -1.2163 -1.2163 -0.9264 -0.9264 -0.2749 -0.2749 -0.1609 -0.1609 -0.0506 -0.0506 0.1055 0.1055 0.1296 0.1296 0.2372 0.2372 0.2615 0.2615 0.4373 0.4373 0.6122 0.6122 1.0893 1.0893 1.1169 1.1169 1.2106 1.2106 1.5429 1.5429 1.6992 1.6992 1.8085 1.8085 1.8909 1.8909 1.9559 1.9559 2.0503 2.0503 2.1295 2.1295 2.1558 2.1558 2.3323 2.3323 2.4431 2.4431 3.2306 3.2306 3.2773 3.2773 3.3941 3.3941 3.5249 3.5249 8.7525 8.7525 9.0951 9.0951 9.8430 9.8430 9.9835 9.9835 10.5480 10.5480 10.6395 10.6395 11.1319 11.1320 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 0.9933 0.9933 0.0098 0.0098 0.0000 0.0000 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 0.4330-0.5657 ( 9182 PWs) bands (ev): -21.8798 -21.8798 -21.8798 -21.8798 -10.9939 -10.9939 -10.9932 -10.9932 -10.5760 -10.5760 -10.5759 -10.5759 -10.4694 -10.4694 -10.4684 -10.4684 -6.5651 -6.5651 -6.5637 -6.5637 -5.7069 -5.7069 -5.7067 -5.7067 -5.6813 -5.6813 -5.6787 -5.6787 -0.9896 -0.9896 -0.9857 -0.9857 -0.1043 -0.1043 -0.0886 -0.0886 0.0422 0.0422 0.0474 0.0474 0.1397 0.1397 0.1615 0.1615 0.2940 0.2940 0.3109 0.3109 0.3404 0.3404 0.3520 0.3520 1.5430 1.5430 1.5431 1.5431 1.6783 1.6783 1.6982 1.6982 1.8385 1.8385 1.8390 1.8390 2.0546 2.0546 2.1081 2.1081 2.1719 2.1719 2.2214 2.2214 2.2900 2.2900 2.3550 2.3550 3.1979 3.1979 3.2017 3.2017 3.3848 3.3848 3.3956 3.3956 9.0889 9.0889 9.0901 9.0902 10.0681 10.0681 10.0782 10.0782 10.3610 10.3611 10.3642 10.3643 10.5187 10.5200 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 0.9966 0.9966 0.9926 0.9926 0.0000 0.0000 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 3.4622 ev ! total energy = -572.25104719 Ry Harris-Foulkes estimate = -572.25104719 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -253.33470687 Ry hartree contribution = 178.97578096 Ry xc contribution = -192.99536225 Ry ewald contribution = -304.89613952 Ry smearing contrib. (-TS) = -0.00061952 Ry convergence has been achieved in 9 iterations Writing output data file RbCuCl3.save init_run : 2.04s CPU 2.17s WALL ( 1 calls) electrons : 51.66s CPU 53.03s WALL ( 1 calls) Called by init_run: wfcinit : 1.49s CPU 1.55s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 43.15s CPU 43.71s WALL ( 10 calls) sum_band : 7.08s CPU 7.18s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.44s CPU 1.47s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 252 calls) cegterg : 41.59s CPU 42.06s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.39s WALL ( 120 calls) addusdens : 0.72s CPU 0.72s WALL ( 10 calls) Called by *egterg: h_psi : 26.42s CPU 26.83s WALL ( 566 calls) s_psi : 2.22s CPU 2.27s WALL ( 566 calls) g_psi : 0.03s CPU 0.03s WALL ( 434 calls) cdiaghg : 10.53s CPU 10.59s WALL ( 542 calls) cegterg:over : 1.51s CPU 1.50s WALL ( 434 calls) cegterg:upda : 0.97s CPU 0.94s WALL ( 434 calls) cegterg:last : 0.33s CPU 0.35s WALL ( 120 calls) cdiaghg:chol : 0.50s CPU 0.49s WALL ( 542 calls) cdiaghg:inve : 0.28s CPU 0.34s WALL ( 542 calls) cdiaghg:para : 0.68s CPU 0.67s WALL ( 1084 calls) Called by h_psi: h_psi:vloc : 21.51s CPU 21.87s WALL ( 566 calls) h_psi:vnl : 4.87s CPU 4.91s WALL ( 566 calls) add_vuspsi : 2.63s CPU 2.64s WALL ( 566 calls) General routines calbec : 3.04s CPU 3.08s WALL ( 686 calls) fft : 0.14s CPU 0.12s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 24.51s CPU 24.95s WALL ( 151760 calls) interpolate : 0.05s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 15.68s CPU 15.89s WALL ( 152144 calls) PWSCF : 0m58.76s CPU 1m 2.31s WALL This run was terminated on: 6:39:52 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=