Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:25 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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 121 37 10 7753 1329 192 Max 122 38 11 7759 1350 199 Sum 8731 2713 745 558475 96293 13997 bravais-lattice index = 14 lattice parameter (alat) = 13.9991 a.u. unit-cell volume = 2014.1357 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 646.0000 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)= 13.999090 celldm(2)= 1.000000 celldm(3)= 0.847732 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 0.847732 ) 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 1.179618 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Br 7.00 79.90400 Br( 1.00) Rb 9.00 85.46780 Rb( 1.00) V 13.00 50.94150 V( 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 ) ( 0.4238661 ) 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 ) ( 0.4238661 ) 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 ) ( 0.4238661 ) 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 ) ( 0.4238661 ) 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 ) ( 0.4238661 ) 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 ) ( 0.4238661 ) 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 ) ( 0.4238661 ) 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 ) ( 0.4238661 ) 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 ) ( 0.4238661 ) 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 ) ( 0.4238661 ) 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 ) ( 0.4238661 ) 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 ) ( 0.4238661 ) 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 0.2949045), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5898089), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2949045), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5898089), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2949045), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5898089), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2949045), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5898089), 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: 558475 G-vectors FFT dimensions: ( 120, 120, 100) Smooth grid: 96293 G-vectors FFT dimensions: ( 64, 64, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 348, 104) NL pseudopotentials 0.58 Mb ( 174, 220) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 7757) G-vector shells 0.03 Mb ( 3720) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.21 Mb ( 348, 416) Each subspace H/S matrix 0.07 Mb ( 69, 69) Each matrix 0.70 Mb ( 220, 2, 104) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 85.95234, renormalised to 86.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 73.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.57E-04, avg # of iterations = 3.3 total cpu time spent up to now is 24.5 secs total energy = -588.96083643 Ry Harris-Foulkes estimate = -589.16980178 Ry estimated scf accuracy < 0.29891064 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-04, avg # of iterations = 6.2 total cpu time spent up to now is 36.4 secs total energy = -588.71509929 Ry Harris-Foulkes estimate = -589.45892353 Ry estimated scf accuracy < 2.54913042 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-04, avg # of iterations = 4.9 total cpu time spent up to now is 46.7 secs total energy = -589.11294551 Ry Harris-Foulkes estimate = -589.12949448 Ry estimated scf accuracy < 0.05284546 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-05, avg # of iterations = 3.0 total cpu time spent up to now is 53.7 secs total energy = -589.12218691 Ry Harris-Foulkes estimate = -589.12400417 Ry estimated scf accuracy < 0.00824179 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-06, avg # of iterations = 3.3 total cpu time spent up to now is 61.2 secs total energy = -589.12299697 Ry Harris-Foulkes estimate = -589.12321111 Ry estimated scf accuracy < 0.00055700 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-07, avg # of iterations = 3.7 total cpu time spent up to now is 69.9 secs total energy = -589.12313869 Ry Harris-Foulkes estimate = -589.12318489 Ry estimated scf accuracy < 0.00013941 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 2.1 total cpu time spent up to now is 76.3 secs total energy = -589.12316282 Ry Harris-Foulkes estimate = -589.12316415 Ry estimated scf accuracy < 0.00000599 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-09, avg # of iterations = 3.4 total cpu time spent up to now is 83.6 secs total energy = -589.12316400 Ry Harris-Foulkes estimate = -589.12316399 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-11, avg # of iterations = 4.2 total cpu time spent up to now is 93.6 secs total energy = -589.12316406 Ry Harris-Foulkes estimate = -589.12316406 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 2.0 total cpu time spent up to now is 100.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12063 PWs) bands (ev): -58.2850 -58.2850 -58.2764 -58.2764 -32.7162 -32.7162 -32.6908 -32.6908 -31.9103 -31.9103 -31.8855 -31.8855 -31.8723 -31.8723 -31.8419 -31.8419 -21.5489 -21.5489 -21.5465 -21.5465 -10.2140 -10.2140 -9.7241 -9.7241 -9.6647 -9.6647 -9.6622 -9.6622 -9.5427 -9.5427 -9.5422 -9.5422 -6.2667 -6.2667 -6.2360 -6.2360 -5.4130 -5.4130 -5.3947 -5.3947 -5.3698 -5.3698 -5.3540 -5.3540 -0.2385 -0.2385 0.4102 0.4102 0.6583 0.6583 1.0951 1.0951 1.3346 1.3346 1.4056 1.4056 1.6172 1.6172 1.7994 1.7994 1.8401 1.8401 2.1387 2.1387 2.1753 2.1753 2.3524 2.3524 2.6186 2.6186 2.8040 2.8040 2.8655 2.8655 3.3136 3.3136 3.4156 3.4156 3.5672 3.5672 5.2763 5.2763 6.2766 6.2766 6.3117 6.3117 6.5136 6.5136 6.5174 6.5174 7.2654 7.2654 7.2859 7.2859 7.3893 7.3893 7.9828 7.9828 7.9973 7.9973 8.0351 8.0351 9.6883 9.6883 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 0.0225 0.0225 0.0170 0.0170 0.0000 0.0000 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 0.2949 ( 12015 PWs) bands (ev): -58.2837 -58.2837 -58.2777 -58.2777 -32.7120 -32.7120 -32.6941 -32.6941 -31.9008 -31.9008 -31.8836 -31.8836 -31.8742 -31.8742 -31.8524 -31.8524 -21.5485 -21.5485 -21.5468 -21.5468 -10.1504 -10.1504 -9.8056 -9.8056 -9.6457 -9.6457 -9.6435 -9.6435 -9.5592 -9.5592 -9.5586 -9.5586 -6.2610 -6.2610 -6.2403 -6.2403 -5.4000 -5.4000 -5.3938 -5.3938 -5.3726 -5.3726 -5.3647 -5.3647 -0.1186 -0.1186 0.2687 0.2687 0.9592 0.9592 1.0188 1.0188 1.2003 1.2003 1.2737 1.2737 1.4921 1.4921 1.8500 1.8500 1.8535 1.8535 2.2187 2.2187 2.2307 2.2307 2.4639 2.4639 2.5793 2.5793 2.8532 2.8532 2.9652 2.9652 3.1714 3.1714 3.4474 3.4474 3.4650 3.4650 5.5871 5.5871 6.3101 6.3101 6.3437 6.3437 6.4661 6.4661 6.4841 6.4841 7.0154 7.0154 7.4031 7.4031 7.4148 7.4148 7.8790 7.8790 7.9070 7.9070 8.6606 8.6606 9.0935 9.0935 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 0.9998 0.9998 0.4296 0.4296 0.1673 0.1673 0.0000 0.0000 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 0.0000-0.5898 ( 12002 PWs) bands (ev): -58.2807 -58.2807 -58.2807 -58.2807 -32.7026 -32.7026 -32.7026 -32.7026 -31.8789 -31.8789 -31.8789 -31.8789 -31.8771 -31.8771 -31.8771 -31.8771 -21.5476 -21.5476 -21.5476 -21.5476 -9.9869 -9.9869 -9.9869 -9.9869 -9.6012 -9.6012 -9.6012 -9.6012 -9.6000 -9.6000 -9.6000 -9.6000 -6.2502 -6.2502 -6.2502 -6.2502 -5.3842 -5.3842 -5.3842 -5.3842 -5.3814 -5.3814 -5.3814 -5.3814 0.1109 0.1109 0.1109 0.1109 1.0486 1.0486 1.0486 1.0486 1.1855 1.1855 1.1855 1.1855 1.5934 1.5934 1.5934 1.5934 2.0734 2.0734 2.0734 2.0734 2.1236 2.1236 2.1236 2.1236 2.9897 2.9897 2.9897 2.9897 3.2274 3.2274 3.2274 3.2274 3.2897 3.2897 3.2897 3.2897 6.2565 6.2565 6.2565 6.2565 6.3783 6.3783 6.3783 6.3783 6.4119 6.4119 6.4119 6.4119 7.6563 7.6563 7.6563 7.6563 7.6609 7.6609 7.6609 7.6609 9.2668 9.2668 9.2668 9.2668 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 0.9979 0.9979 0.9979 0.9979 0.9759 0.9759 0.9759 0.9759 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 ( 12025 PWs) bands (ev): -58.2850 -58.2850 -58.2764 -58.2764 -32.7162 -32.7162 -32.6908 -32.6908 -31.9103 -31.9103 -31.8855 -31.8855 -31.8723 -31.8723 -31.8419 -31.8419 -21.5486 -21.5486 -21.5467 -21.5467 -10.1705 -10.1705 -9.7467 -9.7467 -9.6923 -9.6923 -9.6716 -9.6716 -9.5563 -9.5563 -9.5380 -9.5380 -6.2542 -6.2542 -6.2325 -6.2325 -5.4022 -5.4022 -5.3735 -5.3735 -5.3704 -5.3704 -5.3448 -5.3448 -0.0154 -0.0154 0.4353 0.4353 0.7653 0.7653 1.1619 1.1619 1.3724 1.3724 1.4376 1.4376 1.5698 1.5698 1.7076 1.7076 1.9102 1.9102 2.1278 2.1278 2.1886 2.1886 2.1963 2.1963 2.5029 2.5029 2.5238 2.5238 2.6278 2.6278 3.0991 3.0991 3.3152 3.3152 3.3810 3.3810 5.3608 5.3608 6.3312 6.3312 6.4614 6.4614 6.5189 6.5189 6.5230 6.5230 7.2431 7.2431 7.3089 7.3089 7.4220 7.4220 7.6791 7.6791 8.0132 8.0132 8.6402 8.6402 10.1342 10.1342 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 0.9999 0.9999 0.5158 0.5158 0.0153 0.0153 0.0113 0.0113 0.0000 0.0000 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 0.2949 ( 12021 PWs) bands (ev): -58.2838 -58.2838 -58.2777 -58.2777 -32.7120 -32.7120 -32.6941 -32.6941 -31.9008 -31.9008 -31.8836 -31.8836 -31.8742 -31.8742 -31.8524 -31.8524 -21.5483 -21.5483 -21.5470 -21.5470 -10.1064 -10.1064 -9.7858 -9.7858 -9.6997 -9.6997 -9.6510 -9.6510 -9.5909 -9.5909 -9.5564 -9.5564 -6.2493 -6.2493 -6.2347 -6.2347 -5.3915 -5.3915 -5.3734 -5.3734 -5.3707 -5.3707 -5.3526 -5.3526 0.0896 0.0896 0.3986 0.3986 0.9697 0.9697 1.0454 1.0454 1.2220 1.2220 1.2971 1.2971 1.5293 1.5293 1.8067 1.8067 1.8615 1.8615 1.9820 1.9820 2.2057 2.2057 2.4082 2.4082 2.5748 2.5748 2.7053 2.7053 2.7592 2.7592 2.9341 2.9341 3.2388 3.2388 3.3351 3.3351 5.6863 5.6863 6.3520 6.3520 6.4557 6.4557 6.4706 6.4706 6.4933 6.4933 7.0621 7.0621 7.2657 7.2657 7.4209 7.4209 7.6538 7.6538 7.8806 7.8806 9.2346 9.2346 9.4968 9.4968 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 0.9997 0.9997 0.6185 0.6185 0.3515 0.3515 0.0924 0.0924 0.0000 0.0000 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 0.2887-0.5898 ( 11996 PWs) bands (ev): -58.2807 -58.2807 -58.2807 -58.2807 -32.7026 -32.7026 -32.7026 -32.7026 -31.8789 -31.8789 -31.8789 -31.8789 -31.8771 -31.8771 -31.8771 -31.8771 -21.5475 -21.5475 -21.5475 -21.5475 -9.9462 -9.9462 -9.9462 -9.9462 -9.6536 -9.6536 -9.6536 -9.6536 -9.6027 -9.6027 -9.6027 -9.6027 -6.2408 -6.2408 -6.2408 -6.2408 -5.3769 -5.3769 -5.3769 -5.3769 -5.3659 -5.3659 -5.3659 -5.3659 0.2953 0.2953 0.2953 0.2953 1.0050 1.0050 1.0050 1.0050 1.2313 1.2313 1.2313 1.2313 1.6059 1.6059 1.6059 1.6059 2.0069 2.0069 2.0069 2.0069 2.1060 2.1060 2.1060 2.1060 2.7758 2.7758 2.7758 2.7758 2.9876 2.9876 2.9876 2.9876 3.2244 3.2244 3.2244 3.2244 6.3250 6.3250 6.3250 6.3250 6.4032 6.4032 6.4032 6.4032 6.4574 6.4574 6.4574 6.4574 7.4620 7.4620 7.4620 7.4620 7.6493 7.6493 7.6493 7.6493 9.6899 9.6899 9.6899 9.6899 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 0.9871 0.9871 0.9871 0.9871 0.5877 0.5877 0.5877 0.5877 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 ( 12032 PWs) bands (ev): -58.2850 -58.2850 -58.2764 -58.2764 -32.7162 -32.7162 -32.6908 -32.6908 -31.9103 -31.9103 -31.8855 -31.8855 -31.8723 -31.8723 -31.8419 -31.8419 -21.5481 -21.5481 -21.5472 -21.5472 -10.1099 -10.1099 -9.8254 -9.8254 -9.6791 -9.6791 -9.6700 -9.6700 -9.5819 -9.5819 -9.5340 -9.5340 -6.2392 -6.2392 -6.2319 -6.2319 -5.3878 -5.3878 -5.3761 -5.3761 -5.3477 -5.3477 -5.3383 -5.3383 0.2605 0.2605 0.4647 0.4647 1.0336 1.0336 1.1034 1.1034 1.3723 1.3723 1.5668 1.5668 1.6188 1.6188 1.6869 1.6869 1.7861 1.7861 2.0235 2.0235 2.1063 2.1063 2.1516 2.1516 2.2277 2.2277 2.2700 2.2700 2.3221 2.3221 3.0359 3.0359 3.1830 3.1830 3.3365 3.3365 5.4157 5.4157 6.3633 6.3633 6.5184 6.5184 6.5280 6.5280 6.5947 6.5947 7.2060 7.2060 7.3426 7.3426 7.4485 7.4485 7.4594 7.4594 8.0193 8.0193 9.7466 9.7466 9.9189 9.9189 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 0.9993 0.9993 0.0159 0.0159 0.0079 0.0079 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 = 0.0000-0.5774 0.2949 ( 12020 PWs) bands (ev): -58.2838 -58.2838 -58.2777 -58.2777 -32.7120 -32.7120 -32.6941 -32.6941 -31.9008 -31.9008 -31.8836 -31.8836 -31.8742 -31.8742 -31.8524 -31.8524 -21.5479 -21.5479 -21.5473 -21.5473 -10.0422 -10.0422 -9.8168 -9.8168 -9.6922 -9.6922 -9.6571 -9.6571 -9.6544 -9.6544 -9.5543 -9.5543 -6.2361 -6.2361 -6.2310 -6.2310 -5.3805 -5.3805 -5.3728 -5.3728 -5.3494 -5.3494 -5.3422 -5.3422 0.3375 0.3375 0.5841 0.5841 1.0017 1.0017 1.0482 1.0482 1.2665 1.2665 1.4194 1.4194 1.5641 1.5641 1.6669 1.6669 1.7441 1.7441 1.9193 1.9193 2.0777 2.0777 2.1551 2.1551 2.5123 2.5123 2.5363 2.5363 2.6229 2.6229 2.7960 2.7960 3.0944 3.0944 3.2705 3.2705 5.7606 5.7606 6.3796 6.3796 6.4623 6.4623 6.5029 6.5029 6.5617 6.5617 7.1197 7.1197 7.1539 7.1539 7.4334 7.4334 7.4583 7.4583 7.8788 7.8788 9.9702 9.9702 9.9788 9.9788 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 0.9977 0.9977 0.4991 0.4991 0.0480 0.0480 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 0.0000 0.0000 k = 0.0000-0.5774-0.5898 ( 12044 PWs) bands (ev): -58.2807 -58.2807 -58.2807 -58.2807 -32.7026 -32.7026 -32.7026 -32.7026 -31.8789 -31.8789 -31.8789 -31.8789 -31.8771 -31.8771 -31.8771 -31.8771 -21.5475 -21.5475 -21.5475 -21.5475 -9.8815 -9.8815 -9.8815 -9.8815 -9.7305 -9.7305 -9.7305 -9.7305 -9.6047 -9.6047 -9.6047 -9.6047 -6.2316 -6.2316 -6.2316 -6.2316 -5.3718 -5.3718 -5.3718 -5.3718 -5.3480 -5.3480 -5.3480 -5.3480 0.5261 0.5261 0.5261 0.5261 0.9967 0.9967 0.9967 0.9967 1.3102 1.3102 1.3102 1.3102 1.5171 1.5171 1.5171 1.5171 1.9293 1.9293 1.9293 1.9293 2.0818 2.0818 2.0818 2.0818 2.5707 2.5707 2.5707 2.5707 2.7413 2.7413 2.7413 2.7413 3.1922 3.1922 3.1922 3.1922 6.3469 6.3469 6.3469 6.3469 6.4697 6.4697 6.4697 6.4697 6.5107 6.5107 6.5107 6.5107 7.2732 7.2732 7.2732 7.2732 7.6447 7.6447 7.6447 7.6447 10.3065 10.3065 10.3065 10.3065 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 0.9998 0.9998 0.9998 0.9998 0.3671 0.3671 0.3671 0.3671 0.0276 0.0276 0.0276 0.0276 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 ( 12028 PWs) bands (ev): -58.2850 -58.2850 -58.2764 -58.2764 -32.7162 -32.7162 -32.6908 -32.6908 -31.9103 -31.9103 -31.8855 -31.8855 -31.8723 -31.8723 -31.8419 -31.8419 -21.5481 -21.5481 -21.5472 -21.5472 -10.1104 -10.1104 -9.7905 -9.7905 -9.7632 -9.7632 -9.6160 -9.6160 -9.5667 -9.5667 -9.5535 -9.5535 -6.2400 -6.2400 -6.2311 -6.2311 -5.3876 -5.3876 -5.3740 -5.3740 -5.3499 -5.3499 -5.3388 -5.3388 0.3031 0.3031 0.4639 0.4639 0.9074 0.9074 1.2580 1.2580 1.2875 1.2875 1.4493 1.4493 1.5610 1.5610 1.6798 1.6798 1.8430 1.8430 2.0909 2.0909 2.1297 2.1297 2.1732 2.1732 2.2059 2.2059 2.3869 2.3869 2.4829 2.4829 2.8516 2.8516 3.1576 3.1576 3.2849 3.2849 5.4273 5.4273 6.4333 6.4333 6.5181 6.5181 6.5279 6.5279 6.5475 6.5475 7.2448 7.2448 7.3043 7.3043 7.4485 7.4485 7.5919 7.5919 7.8381 7.8381 9.6008 9.6008 10.2218 10.2218 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 0.8932 0.8932 0.0162 0.0162 0.0080 0.0080 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 0.0000 0.0000 k = 0.2500 0.4330 0.2949 ( 12016 PWs) bands (ev): -58.2838 -58.2838 -58.2777 -58.2777 -32.7120 -32.7120 -32.6941 -32.6941 -31.9008 -31.9008 -31.8836 -31.8836 -31.8742 -31.8742 -31.8524 -31.8524 -21.5479 -21.5479 -21.5473 -21.5473 -10.0428 -10.0428 -9.7751 -9.7751 -9.7701 -9.7701 -9.6552 -9.6552 -9.6037 -9.6037 -9.5701 -9.5701 -6.2365 -6.2365 -6.2305 -6.2305 -5.3795 -5.3795 -5.3704 -5.3704 -5.3517 -5.3517 -5.3437 -5.3437 0.3879 0.3879 0.5769 0.5769 0.9291 0.9291 1.1130 1.1130 1.2028 1.2028 1.2999 1.2999 1.5496 1.5496 1.7081 1.7081 1.7571 1.7571 1.9583 1.9583 2.1611 2.1611 2.2665 2.2665 2.4365 2.4365 2.5221 2.5221 2.6898 2.6898 2.8771 2.8771 3.0251 3.0251 3.1301 3.1301 5.7755 5.7755 6.4186 6.4186 6.4691 6.4691 6.4974 6.4974 6.5268 6.5268 7.1251 7.1251 7.2096 7.2096 7.3326 7.3326 7.5917 7.5917 7.7603 7.7603 9.9756 9.9756 10.1311 10.1311 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 0.9611 0.9611 0.3772 0.3772 0.0700 0.0700 0.0086 0.0086 0.0000 0.0000 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 0.4330-0.5898 ( 12022 PWs) bands (ev): -58.2807 -58.2807 -58.2807 -58.2807 -32.7026 -32.7026 -32.7026 -32.7026 -31.8789 -31.8789 -31.8789 -31.8789 -31.8771 -31.8771 -31.8771 -31.8771 -21.5475 -21.5475 -21.5475 -21.5475 -9.8799 -9.8798 -9.8795 -9.8795 -9.7352 -9.7352 -9.7347 -9.7347 -9.6026 -9.6026 -9.6017 -9.6017 -6.2319 -6.2319 -6.2312 -6.2312 -5.3694 -5.3694 -5.3691 -5.3691 -5.3514 -5.3514 -5.3501 -5.3501 0.5543 0.5543 0.5772 0.5772 0.9509 0.9509 0.9594 0.9594 1.1762 1.1762 1.3412 1.3412 1.4375 1.4375 1.6243 1.6243 1.9146 1.9146 1.9590 1.9590 2.0947 2.0947 2.1758 2.1758 2.5561 2.5561 2.6162 2.6162 2.7559 2.7559 2.8448 2.8448 3.0494 3.0494 3.1227 3.1227 6.3723 6.3723 6.3978 6.3978 6.4400 6.4400 6.4413 6.4413 6.4905 6.4905 6.5147 6.5147 7.3572 7.3572 7.3614 7.3614 7.5453 7.5453 7.5578 7.5578 10.3297 10.3297 10.3469 10.3470 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 0.9987 0.9987 0.9913 0.9913 0.8367 0.8367 0.8234 0.8234 0.1116 0.1116 0.0208 0.0208 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 6.4622 ev ! total energy = -589.12316406 Ry Harris-Foulkes estimate = -589.12316406 Ry estimated scf accuracy < 3.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -307.75378050 Ry hartree contribution = 180.78948258 Ry xc contribution = -131.63908907 Ry ewald contribution = -330.51753508 Ry smearing contrib. (-TS) = -0.00224199 Ry convergence has been achieved in 10 iterations Writing output data file RbVBr3.save init_run : 3.39s CPU 3.63s WALL ( 1 calls) electrons : 87.11s CPU 90.60s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.36s WALL ( 1 calls) potinit : 0.16s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 71.22s CPU 71.85s WALL ( 11 calls) sum_band : 13.00s CPU 14.45s WALL ( 11 calls) v_of_rho : 0.34s CPU 0.36s WALL ( 11 calls) v_h : 0.02s CPU 0.03s WALL ( 11 calls) v_xc : 0.32s CPU 0.32s WALL ( 11 calls) newd : 2.40s CPU 3.84s WALL ( 11 calls) mix_rho : 0.20s CPU 0.20s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.12s WALL ( 276 calls) cegterg : 70.01s CPU 70.56s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.73s WALL ( 132 calls) addusdens : 1.90s CPU 3.21s WALL ( 11 calls) Called by *egterg: h_psi : 44.66s CPU 45.23s WALL ( 615 calls) s_psi : 1.61s CPU 1.59s WALL ( 615 calls) g_psi : 0.06s CPU 0.05s WALL ( 471 calls) cdiaghg : 18.93s CPU 18.99s WALL ( 591 calls) cegterg:over : 2.72s CPU 2.74s WALL ( 471 calls) cegterg:upda : 1.76s CPU 1.72s WALL ( 471 calls) cegterg:last : 0.62s CPU 0.60s WALL ( 132 calls) cdiaghg:chol : 0.79s CPU 0.73s WALL ( 591 calls) cdiaghg:inve : 0.56s CPU 0.55s WALL ( 591 calls) cdiaghg:para : 1.08s CPU 1.16s WALL ( 1182 calls) Called by h_psi: h_psi:vloc : 40.57s CPU 41.10s WALL ( 615 calls) h_psi:vnl : 4.00s CPU 4.04s WALL ( 615 calls) add_vuspsi : 1.89s CPU 1.85s WALL ( 615 calls) General routines calbec : 2.84s CPU 2.95s WALL ( 747 calls) fft : 0.88s CPU 0.94s WALL ( 335 calls) ffts : 0.09s CPU 0.07s WALL ( 88 calls) fftw : 45.76s CPU 46.28s WALL ( 172448 calls) interpolate : 0.30s CPU 0.30s WALL ( 88 calls) Parallel routines fft_scatter : 34.00s CPU 34.47s WALL ( 172871 calls) PWSCF : 1m37.03s CPU 1m46.42s WALL This run was terminated on: 4:23:12 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=