Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 30 8 2185 1057 160 Max 50 31 9 2194 1073 167 Sum 1789 1111 313 78881 38313 5931 bravais-lattice index = 14 lattice parameter (alat) = 10.0298 a.u. unit-cell volume = 1120.5171 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 40.0000 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)= 10.029834 celldm(2)= 1.000000 celldm(3)= 1.282350 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 1.282350 ) 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 0.779818 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Rb 9.00 85.46780 Rb( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6411750 ) 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 ) ( 0.6411750 ) 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 ) ( -0.6411750 ) 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 ) ( -0.6411750 ) 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 ) ( 0.6411750 ) 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 ) ( 0.6411750 ) 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 ) ( 0.6411750 ) 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 ) ( -0.6411750 ) 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 ) ( 0.6411750 ) 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 ) ( 0.6411750 ) 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 ) ( -0.6411750 ) 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 ) ( -0.6411750 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1949546), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3899091), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1949546), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3899091), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1949546), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3899091), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1949546), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3899091), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1949546), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3899091), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1949546), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3899091), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1949546), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3899091), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 78881 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 38313 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 280, 58) NL pseudopotentials 0.44 Mb ( 140, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2187) G-vector shells 0.01 Mb ( 1044) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.99 Mb ( 280, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.36 Mb ( 204, 2, 58) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.90854, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 44.2 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 12.7 secs total energy = -278.72150808 Ry Harris-Foulkes estimate = -279.17499137 Ry estimated scf accuracy < 0.59141640 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 4.8 total cpu time spent up to now is 16.5 secs total energy = -278.87958651 Ry Harris-Foulkes estimate = -279.11880321 Ry estimated scf accuracy < 0.48072866 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 2.2 total cpu time spent up to now is 19.3 secs total energy = -278.98329022 Ry Harris-Foulkes estimate = -278.98407418 Ry estimated scf accuracy < 0.00409635 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-06, avg # of iterations = 9.7 total cpu time spent up to now is 25.0 secs total energy = -278.98486167 Ry Harris-Foulkes estimate = -278.98489603 Ry estimated scf accuracy < 0.00009297 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 4.3 total cpu time spent up to now is 28.7 secs total energy = -278.98487744 Ry Harris-Foulkes estimate = -278.98488028 Ry estimated scf accuracy < 0.00000566 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 3.0 total cpu time spent up to now is 31.8 secs total energy = -278.98487875 Ry Harris-Foulkes estimate = -278.98487879 Ry estimated scf accuracy < 0.00000035 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-10, avg # of iterations = 2.1 total cpu time spent up to now is 34.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4759 PWs) bands (ev): -20.7430 -20.7430 -20.5649 -20.5649 -19.5831 -19.5831 -19.5747 -19.5747 -5.8858 -5.8858 -5.4487 -5.4487 -4.7863 -4.7863 -4.7505 -4.7505 -4.5086 -4.5086 -4.3373 -4.3373 -4.2430 -4.2430 -4.1701 -4.1701 -3.7801 -3.7801 -3.6831 -3.6831 -3.6793 -3.6793 -3.4806 -3.4806 -3.3533 -3.3533 -3.3158 -3.3158 5.2546 5.2546 5.3109 5.3109 5.5812 5.5812 5.8579 5.8579 5.9397 5.9397 6.4229 6.4229 9.1298 9.1298 10.1733 10.1733 10.2367 10.2367 10.2416 10.2416 11.2031 11.2037 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 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 0.1950 ( 4802 PWs) bands (ev): -20.7180 -20.7180 -20.5922 -20.5922 -19.5812 -19.5812 -19.5753 -19.5753 -5.7459 -5.7459 -5.4372 -5.4372 -4.8396 -4.8396 -4.7014 -4.7014 -4.4566 -4.4566 -4.4479 -4.4479 -4.4162 -4.4162 -4.2564 -4.2564 -3.8458 -3.8458 -3.8452 -3.8452 -3.6181 -3.6181 -3.3919 -3.3919 -3.2348 -3.2348 -3.1615 -3.1615 5.3292 5.3292 5.3896 5.3896 5.4696 5.4696 5.7452 5.7452 5.8262 5.8262 5.9678 5.9678 9.6814 9.6814 10.6076 10.6076 10.6098 10.6098 11.0181 11.0181 11.3428 11.3428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3899 ( 4802 PWs) bands (ev): -20.6562 -20.6562 -20.6562 -20.6562 -19.5776 -19.5776 -19.5776 -19.5776 -5.4946 -5.4946 -5.4946 -5.4946 -4.7876 -4.7876 -4.7876 -4.7876 -4.5717 -4.5717 -4.5717 -4.5717 -4.3759 -4.3759 -4.3759 -4.3759 -3.9009 -3.9009 -3.9009 -3.9009 -3.4938 -3.4938 -3.4938 -3.4938 -3.0613 -3.0613 -3.0613 -3.0613 5.4703 5.4703 5.4703 5.4703 5.5302 5.5302 5.5302 5.5302 5.5919 5.5919 5.5919 5.5919 10.9193 10.9193 10.9193 10.9193 11.3382 11.3382 11.3382 11.3382 11.3740 11.3740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4775 PWs) bands (ev): -20.7377 -20.7377 -20.5644 -20.5644 -19.5835 -19.5835 -19.5791 -19.5791 -5.9112 -5.9112 -5.4572 -5.4572 -4.9431 -4.9431 -4.7879 -4.7879 -4.4547 -4.4547 -4.4265 -4.4265 -4.2684 -4.2684 -4.1943 -4.1943 -3.8733 -3.8733 -3.8078 -3.8078 -3.6047 -3.6047 -3.3392 -3.3392 -3.2339 -3.2339 -3.0491 -3.0491 5.3834 5.3834 5.4248 5.4248 5.6243 5.6243 5.6406 5.6406 5.9549 5.9549 6.2942 6.2942 9.6593 9.6593 10.3763 10.3763 10.4406 10.4406 10.7052 10.7052 10.7325 10.7325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1950 ( 4782 PWs) bands (ev): -20.7133 -20.7133 -20.5908 -20.5908 -19.5823 -19.5823 -19.5793 -19.5793 -5.7703 -5.7703 -5.4473 -5.4473 -4.9592 -4.9592 -4.7676 -4.7676 -4.6241 -4.6241 -4.4737 -4.4737 -4.2946 -4.2946 -4.2615 -4.2615 -3.9081 -3.9081 -3.8604 -3.8604 -3.5191 -3.5191 -3.3515 -3.3515 -3.1008 -3.1008 -2.9888 -2.9888 5.2847 5.2847 5.4576 5.4576 5.4767 5.4767 5.6852 5.6852 5.8537 5.8537 6.0556 6.0556 10.1068 10.1068 10.7533 10.7533 10.7661 10.7661 11.0760 11.0761 11.2224 11.2224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3899 ( 4764 PWs) bands (ev): -20.6531 -20.6531 -20.6531 -20.6531 -19.5803 -19.5803 -19.5803 -19.5803 -5.5112 -5.5112 -5.5112 -5.5112 -4.9033 -4.9033 -4.9033 -4.9033 -4.6505 -4.6505 -4.6505 -4.6505 -4.3129 -4.3129 -4.3129 -4.3129 -3.9032 -3.9032 -3.9032 -3.9032 -3.4156 -3.4156 -3.4156 -3.4156 -2.9533 -2.9533 -2.9533 -2.9533 5.2162 5.2162 5.2162 5.2162 5.6451 5.6451 5.6451 5.6451 5.8179 5.8179 5.8179 5.8179 11.0276 11.0276 11.0276 11.0276 11.4151 11.4151 11.4151 11.4151 11.4845 11.4845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4760 PWs) bands (ev): -20.7270 -20.7270 -20.5635 -20.5635 -19.5895 -19.5895 -19.5827 -19.5827 -5.9593 -5.9593 -5.4922 -5.4922 -5.1520 -5.1520 -4.8547 -4.8547 -4.6791 -4.6791 -4.4832 -4.4832 -4.2216 -4.2216 -4.0856 -4.0856 -3.9814 -3.9814 -3.7616 -3.7616 -3.5306 -3.5306 -3.3253 -3.3253 -2.9124 -2.9124 -2.7787 -2.7787 5.2836 5.2836 5.6497 5.6497 5.6769 5.6769 5.7772 5.7772 6.0312 6.0312 6.0904 6.0904 9.9277 9.9277 10.7897 10.7897 10.9753 10.9753 11.1433 11.1433 11.1611 11.1611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1950 ( 4778 PWs) bands (ev): -20.7038 -20.7038 -20.5882 -20.5882 -19.5883 -19.5883 -19.5835 -19.5835 -5.8206 -5.8206 -5.4864 -5.4864 -5.1644 -5.1644 -4.9403 -4.9403 -4.7556 -4.7556 -4.4944 -4.4944 -4.2629 -4.2629 -4.1030 -4.1030 -3.9592 -3.9592 -3.8246 -3.8246 -3.4609 -3.4609 -3.3390 -3.3390 -2.8399 -2.8399 -2.7453 -2.7453 5.2277 5.2277 5.3507 5.3507 5.7206 5.7206 5.8814 5.8814 5.9283 5.9283 5.9900 5.9900 10.4054 10.4054 10.9925 10.9925 11.0768 11.0768 11.3568 11.3568 11.5625 11.5625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3899 ( 4800 PWs) bands (ev): -20.6467 -20.6467 -20.6467 -20.6467 -19.5857 -19.5857 -19.5857 -19.5857 -5.5609 -5.5609 -5.5609 -5.5609 -5.1193 -5.1193 -5.1193 -5.1193 -4.7080 -4.7080 -4.7080 -4.7080 -4.1837 -4.1837 -4.1837 -4.1837 -3.8937 -3.8937 -3.8937 -3.8937 -3.3824 -3.3824 -3.3824 -3.3824 -2.7385 -2.7385 -2.7385 -2.7385 5.1392 5.1392 5.1392 5.1392 5.8321 5.8321 5.8321 5.8321 5.8878 5.8878 5.8878 5.8878 11.2734 11.2734 11.2734 11.2734 11.5721 11.5721 11.5721 11.5721 11.5990 11.5990 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 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 ( 4772 PWs) bands (ev): -20.7216 -20.7216 -20.5630 -20.5630 -19.5943 -19.5943 -19.5829 -19.5829 -5.9831 -5.9831 -5.5191 -5.5191 -5.2318 -5.2318 -4.8805 -4.8805 -4.7854 -4.7854 -4.4980 -4.4980 -4.2295 -4.2295 -4.0537 -4.0537 -3.9590 -3.9590 -3.6961 -3.6961 -3.5398 -3.5398 -3.2879 -3.2879 -2.7954 -2.7954 -2.6973 -2.6973 5.1664 5.1664 5.7826 5.7826 5.8350 5.8350 5.9026 5.9026 5.9859 5.9859 6.0351 6.0351 9.6821 9.6821 10.8642 10.8642 11.2386 11.2386 11.3222 11.3222 11.4106 11.4106 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 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 0.1950 ( 4778 PWs) bands (ev): -20.6990 -20.6990 -20.5869 -20.5869 -19.5925 -19.5925 -19.5845 -19.5845 -5.8485 -5.8485 -5.5167 -5.5167 -5.2446 -5.2446 -5.0301 -5.0301 -4.7794 -4.7794 -4.4995 -4.4995 -4.2599 -4.2599 -4.0128 -4.0128 -3.9876 -3.9876 -3.7809 -3.7809 -3.4672 -3.4672 -3.3157 -3.3157 -2.7294 -2.7294 -2.6662 -2.6662 5.1760 5.1760 5.4439 5.4439 5.8463 5.8463 5.8824 5.8824 5.9414 5.9414 6.0093 6.0093 10.1478 10.1478 11.0727 11.0727 11.1950 11.1950 11.6438 11.6438 12.0211 12.0792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3899 ( 4812 PWs) bands (ev): -20.6436 -20.6436 -20.6436 -20.6436 -19.5884 -19.5884 -19.5884 -19.5884 -5.5989 -5.5989 -5.5989 -5.5989 -5.1969 -5.1969 -5.1969 -5.1969 -4.7254 -4.7254 -4.7254 -4.7254 -4.1133 -4.1133 -4.1133 -4.1133 -3.8957 -3.8957 -3.8957 -3.8957 -3.3789 -3.3789 -3.3789 -3.3789 -2.6499 -2.6499 -2.6499 -2.6499 5.1854 5.1854 5.1854 5.1854 5.8211 5.8211 5.8211 5.8211 5.9517 5.9517 5.9517 5.9517 11.1437 11.1437 11.1437 11.1437 11.6750 11.6750 11.6750 11.6751 11.8924 11.8924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4780 PWs) bands (ev): -20.7297 -20.7297 -20.5637 -20.5637 -19.5856 -19.5856 -19.5842 -19.5842 -5.9419 -5.9419 -5.4900 -5.4900 -5.1099 -5.1099 -4.8917 -4.8917 -4.5351 -4.5351 -4.4779 -4.4779 -4.2253 -4.2253 -4.1472 -4.1472 -3.9331 -3.9331 -3.7911 -3.7911 -3.4873 -3.4873 -3.4291 -3.4291 -2.9638 -2.9638 -2.8277 -2.8277 5.3071 5.3071 5.6132 5.6132 5.6715 5.6715 5.7405 5.7405 5.9738 5.9738 6.1365 6.1365 10.0199 10.0200 10.5525 10.5525 10.5624 10.5624 10.8738 10.8739 11.3636 11.5591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1950 ( 4780 PWs) bands (ev): -20.7062 -20.7062 -20.5889 -20.5889 -19.5851 -19.5851 -19.5841 -19.5841 -5.8021 -5.8021 -5.4838 -5.4838 -5.1275 -5.1275 -4.9405 -4.9405 -4.6440 -4.6440 -4.5029 -4.5029 -4.2725 -4.2725 -4.1498 -4.1498 -3.9373 -3.9373 -3.8491 -3.8491 -3.4426 -3.4426 -3.3878 -3.3878 -2.9035 -2.9035 -2.7852 -2.7852 5.2614 5.2614 5.3375 5.3375 5.6544 5.6544 5.8265 5.8265 5.9337 5.9337 6.0057 6.0057 10.5293 10.5293 10.6067 10.6067 11.0595 11.0595 11.1789 11.1789 11.5771 11.5771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3899 ( 4778 PWs) bands (ev): -20.6483 -20.6483 -20.6483 -20.6483 -19.5843 -19.5843 -19.5843 -19.5843 -5.5772 -5.5772 -5.5106 -5.5106 -5.1346 -5.1346 -5.0466 -5.0466 -4.7253 -4.7253 -4.5823 -4.5823 -4.3118 -4.3118 -4.1563 -4.1563 -3.9280 -3.9280 -3.8803 -3.8803 -3.4087 -3.4087 -3.3643 -3.3643 -2.8323 -2.8323 -2.7456 -2.7456 5.1486 5.1486 5.1536 5.1536 5.7123 5.7123 5.7463 5.7463 5.9220 5.9220 5.9463 5.9463 11.1279 11.1279 11.1334 11.1334 11.4481 11.4481 11.4748 11.4748 11.7582 11.7582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4788 PWs) bands (ev): -20.7216 -20.7216 -20.5630 -20.5630 -19.5920 -19.5920 -19.5852 -19.5852 -5.9593 -5.9593 -5.5535 -5.5535 -5.2786 -5.2786 -4.9732 -4.9732 -4.5706 -4.5706 -4.5014 -4.5014 -4.2838 -4.2838 -4.0209 -4.0209 -3.9436 -3.9436 -3.7021 -3.7021 -3.4860 -3.4860 -3.3899 -3.3899 -2.8274 -2.8274 -2.6727 -2.6727 5.2793 5.2793 5.5665 5.5665 5.8705 5.8705 5.8825 5.8825 5.9913 5.9913 6.1469 6.1469 9.8001 9.8001 10.2984 10.2984 11.0186 11.0186 11.3867 11.3867 11.6471 11.6472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1950 ( 4800 PWs) bands (ev): -20.6990 -20.6990 -20.5869 -20.5869 -19.5909 -19.5909 -19.5861 -19.5861 -5.8263 -5.8263 -5.5531 -5.5531 -5.3057 -5.3057 -5.0327 -5.0327 -4.6390 -4.6390 -4.5185 -4.5185 -4.2601 -4.2601 -4.0480 -4.0480 -3.9637 -3.9637 -3.7568 -3.7568 -3.4512 -3.4512 -3.3908 -3.3908 -2.7711 -2.7711 -2.6271 -2.6271 5.2665 5.2665 5.4243 5.4243 5.7616 5.7616 5.8242 5.8242 5.9236 5.9236 6.1146 6.1146 10.2623 10.2623 10.6463 10.6463 11.2092 11.2092 11.5511 11.5511 11.9698 11.9698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3899 ( 4804 PWs) bands (ev): -20.6436 -20.6436 -20.6436 -20.6436 -19.5884 -19.5884 -19.5884 -19.5884 -5.6638 -5.6638 -5.5221 -5.5221 -5.3254 -5.3254 -5.1330 -5.1330 -4.7309 -4.7309 -4.5831 -4.5831 -4.2036 -4.2036 -4.0829 -4.0829 -3.9620 -3.9620 -3.7986 -3.7986 -3.4312 -3.4312 -3.3905 -3.3905 -2.7147 -2.7147 -2.5817 -2.5817 5.2264 5.2264 5.2335 5.2335 5.7262 5.7262 5.7479 5.7479 5.9921 5.9921 5.9957 5.9957 11.1863 11.1863 11.1906 11.1906 11.5538 11.5538 11.5590 11.5590 11.9163 11.9206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4794 PWs) bands (ev): -20.7189 -20.7189 -20.5628 -20.5628 -19.5898 -19.5898 -19.5898 -19.5898 -5.9366 -5.9366 -5.6112 -5.6112 -5.3729 -5.3729 -5.0040 -5.0040 -4.5942 -4.5942 -4.3818 -4.3818 -4.2857 -4.2857 -4.0598 -4.0598 -3.8992 -3.8992 -3.5711 -3.5711 -3.5469 -3.5469 -3.4379 -3.4379 -2.8248 -2.8248 -2.6157 -2.6157 5.4456 5.4456 5.4667 5.4667 5.7404 5.7404 5.9477 5.9477 5.9633 5.9633 6.3467 6.3467 9.7014 9.7014 9.9067 9.9067 11.2033 11.2033 11.2176 11.2176 12.1029 12.1060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1950 ( 4794 PWs) bands (ev): -20.6966 -20.6966 -20.5862 -20.5862 -19.5898 -19.5898 -19.5897 -19.5897 -5.8101 -5.8101 -5.6070 -5.6070 -5.4131 -5.4131 -5.0368 -5.0368 -4.5441 -4.5441 -4.5412 -4.5412 -4.2424 -4.2424 -4.0679 -4.0679 -3.9554 -3.9554 -3.5850 -3.5850 -3.5427 -3.5427 -3.4560 -3.4560 -2.7579 -2.7579 -2.5648 -2.5648 5.4143 5.4143 5.4217 5.4217 5.7848 5.7848 5.7880 5.7880 5.8162 5.8162 6.2253 6.2253 10.1535 10.1535 10.3419 10.3419 11.5161 11.5161 11.5319 11.5319 12.3423 12.3424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3899 ( 4794 PWs) bands (ev): -20.6420 -20.6420 -20.6420 -20.6420 -19.5897 -19.5897 -19.5897 -19.5897 -5.7183 -5.7183 -5.4785 -5.4785 -5.4497 -5.4497 -5.1410 -5.1410 -4.7147 -4.7147 -4.4919 -4.4919 -4.2169 -4.2169 -4.0852 -4.0852 -3.9882 -3.9882 -3.6148 -3.6148 -3.5195 -3.5195 -3.4768 -3.4768 -2.6951 -2.6951 -2.5144 -2.5144 5.3307 5.3307 5.3417 5.3417 5.6714 5.6714 5.6855 5.6855 5.9926 5.9926 6.0066 6.0066 11.0837 11.0837 11.0927 11.0927 11.6423 11.6424 11.6480 11.6481 12.2048 12.2049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2271 ev ! total energy = -278.98487882 Ry Harris-Foulkes estimate = -278.98487882 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -27.53479925 Ry hartree contribution = 33.70214379 Ry xc contribution = -88.11220962 Ry ewald contribution = -197.04001373 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Rb2S.save init_run : 1.34s CPU 6.70s WALL ( 1 calls) electrons : 25.78s CPU 26.21s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.09s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 21.48s CPU 21.83s WALL ( 7 calls) sum_band : 3.55s CPU 3.60s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.03s WALL ( 8 calls) newd : 0.77s CPU 0.80s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 315 calls) cegterg : 20.29s CPU 20.58s WALL ( 147 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.95s WALL ( 147 calls) addusdens : 0.40s CPU 0.41s WALL ( 7 calls) Called by *egterg: h_psi : 12.21s CPU 12.45s WALL ( 861 calls) s_psi : 0.96s CPU 1.03s WALL ( 861 calls) g_psi : 0.03s CPU 0.03s WALL ( 693 calls) cdiaghg : 6.15s CPU 6.26s WALL ( 840 calls) cegterg:over : 0.64s CPU 0.62s WALL ( 693 calls) cegterg:upda : 0.61s CPU 0.56s WALL ( 693 calls) cegterg:last : 0.15s CPU 0.15s WALL ( 147 calls) cdiaghg:chol : 0.40s CPU 0.37s WALL ( 840 calls) cdiaghg:inve : 0.26s CPU 0.24s WALL ( 840 calls) cdiaghg:para : 0.35s CPU 0.39s WALL ( 1680 calls) Called by h_psi: h_psi:vloc : 10.03s CPU 10.24s WALL ( 861 calls) h_psi:vnl : 2.16s CPU 2.19s WALL ( 861 calls) add_vuspsi : 1.20s CPU 1.21s WALL ( 861 calls) General routines calbec : 1.26s CPU 1.28s WALL ( 1008 calls) fft : 0.07s CPU 0.07s WALL ( 232 calls) ffts : 0.01s CPU 0.01s WALL ( 60 calls) fftw : 11.04s CPU 11.28s WALL ( 115876 calls) interpolate : 0.03s CPU 0.03s WALL ( 60 calls) Parallel routines fft_scatter : 3.54s CPU 3.52s WALL ( 116168 calls) PWSCF : 30.05s CPU 37.09s WALL This run was terminated on: 21: 9:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=