Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:18 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 35 10 1870 1264 184 Max 47 36 11 1875 1282 188 Sum 3367 2587 721 134827 91667 13371 bravais-lattice index = 14 lattice parameter (alat) = 13.7345 a.u. unit-cell volume = 1916.4994 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 50.0000 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)= 13.734528 celldm(2)= 1.000000 celldm(3)= 0.854155 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 0.854155 ) 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 1.170747 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Ni 10.00 58.69340 Ni( 1.00) Rb 9.00 85.46780 Rb( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4270776 ) 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 ) ( 0.4270776 ) 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 ) ( -0.4270776 ) 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 ) ( -0.4270776 ) 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 ) ( 0.4270776 ) 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 ) ( 0.4270776 ) 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 ) ( 0.4270776 ) 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 ) ( -0.4270776 ) 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 ) ( 0.4270776 ) 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 ) ( 0.4270776 ) 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 ) ( -0.4270776 ) 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 ) ( -0.4270776 ) 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 0.2926869), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5853737), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2926869), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5853737), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2926869), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5853737), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2926869), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5853737), 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: 134827 G-vectors FFT dimensions: ( 72, 72, 64) Smooth grid: 91667 G-vectors FFT dimensions: ( 64, 64, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 328, 96) NL pseudopotentials 0.55 Mb ( 164, 220) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1875) G-vector shells 0.01 Mb ( 914) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.92 Mb ( 328, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.64 Mb ( 220, 2, 96) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.95366, renormalised to 80.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 60.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 14.5 secs total energy = -498.10986464 Ry Harris-Foulkes estimate = -499.18286225 Ry estimated scf accuracy < 1.25994702 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 7.1 total cpu time spent up to now is 25.3 secs total energy = -490.65655518 Ry Harris-Foulkes estimate = -504.38479140 Ry estimated scf accuracy < 112.73791079 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.8 total cpu time spent up to now is 35.1 secs total energy = -499.08439260 Ry Harris-Foulkes estimate = -499.12787500 Ry estimated scf accuracy < 0.23934598 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 39.7 secs total energy = -499.07668747 Ry Harris-Foulkes estimate = -499.09511351 Ry estimated scf accuracy < 0.14974456 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 1.0 total cpu time spent up to now is 44.2 secs total energy = -499.07137021 Ry Harris-Foulkes estimate = -499.08036993 Ry estimated scf accuracy < 0.04593634 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-05, avg # of iterations = 4.3 total cpu time spent up to now is 50.0 secs total energy = -499.07393706 Ry Harris-Foulkes estimate = -499.07438863 Ry estimated scf accuracy < 0.00407300 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 4.7 total cpu time spent up to now is 56.3 secs total energy = -499.07416787 Ry Harris-Foulkes estimate = -499.07431845 Ry estimated scf accuracy < 0.00063776 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-07, avg # of iterations = 3.9 total cpu time spent up to now is 62.5 secs total energy = -499.07425782 Ry Harris-Foulkes estimate = -499.07425871 Ry estimated scf accuracy < 0.00000620 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-09, avg # of iterations = 3.3 total cpu time spent up to now is 70.2 secs total energy = -499.07426166 Ry Harris-Foulkes estimate = -499.07426164 Ry estimated scf accuracy < 0.00000032 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-10, avg # of iterations = 2.8 total cpu time spent up to now is 76.5 secs total energy = -499.07426158 Ry Harris-Foulkes estimate = -499.07426175 Ry estimated scf accuracy < 0.00000056 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 81.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11487 PWs) bands (ev): -21.6353 -21.6353 -21.6321 -21.6321 -10.6784 -10.6784 -10.0429 -10.0429 -9.9206 -9.9206 -9.9185 -9.9185 -9.6993 -9.6993 -9.6990 -9.6990 -6.3660 -6.3660 -6.3277 -6.3277 -5.5135 -5.5135 -5.5003 -5.5003 -5.4611 -5.4611 -5.4494 -5.4494 -1.0287 -1.0287 -0.3968 -0.3968 0.0283 0.0283 0.6412 0.6412 0.8355 0.8355 1.0377 1.0377 1.1984 1.1984 1.4262 1.4262 1.5110 1.5110 1.6113 1.6113 1.6122 1.6122 1.9161 1.9161 2.1003 2.1003 2.7374 2.7374 2.7970 2.7970 3.1189 3.1189 3.2655 3.2655 3.3273 3.3273 3.5287 3.5287 3.5718 3.5718 3.5979 3.5979 3.9229 3.9229 3.9402 3.9402 4.0671 4.0671 4.7999 4.7999 4.8739 4.8739 5.3711 5.3711 5.4614 5.4614 7.8385 7.8385 8.6503 8.6503 9.5123 9.5123 9.8252 9.8252 9.9398 9.9398 10.1965 10.1965 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 0.9895 0.9895 0.0000 0.0000 0.0000 0.0000 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 0.2927 ( 11444 PWs) bands (ev): -21.6347 -21.6347 -21.6325 -21.6325 -10.5969 -10.5969 -10.1499 -10.1499 -9.8876 -9.8876 -9.8858 -9.8858 -9.7310 -9.7310 -9.7305 -9.7305 -6.3602 -6.3602 -6.3343 -6.3343 -5.5011 -5.5011 -5.4983 -5.4983 -5.4678 -5.4678 -5.4616 -5.4616 -0.9045 -0.9045 -0.4775 -0.4775 0.3299 0.3299 0.5869 0.5869 0.7463 0.7463 0.9016 0.9016 1.1158 1.1158 1.2967 1.2967 1.3438 1.3438 1.6446 1.6446 1.6922 1.6922 2.1575 2.1575 2.2801 2.2801 2.4657 2.4657 2.8985 2.8985 3.0639 3.0639 3.3762 3.3762 3.3949 3.3949 3.4964 3.4964 3.6410 3.6410 3.7172 3.7172 3.8883 3.8883 3.9018 3.9018 4.0245 4.0245 4.8767 4.8767 4.9275 4.9275 5.2552 5.2552 5.3286 5.3286 8.2138 8.2138 8.5581 8.5581 9.5472 9.5472 9.6129 9.6129 9.6206 9.6206 10.0079 10.0079 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 0.9871 0.9871 0.6464 0.6464 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5854 ( 11510 PWs) bands (ev): -21.6336 -21.6336 -21.6336 -21.6336 -10.3858 -10.3858 -10.3858 -10.3858 -9.8086 -9.8086 -9.8086 -9.8086 -9.8076 -9.8076 -9.8076 -9.8076 -6.3478 -6.3478 -6.3478 -6.3478 -5.4851 -5.4851 -5.4851 -5.4851 -5.4820 -5.4820 -5.4820 -5.4820 -0.6512 -0.6512 -0.6512 -0.6512 0.6442 0.6442 0.6442 0.6442 0.7778 0.7778 0.7778 0.7778 1.1058 1.1058 1.1058 1.1058 1.4882 1.4882 1.4882 1.4882 1.5085 1.5085 1.5085 1.5085 2.8637 2.8637 2.8637 2.8637 3.1076 3.1076 3.1076 3.1076 3.1636 3.1636 3.1636 3.1636 3.7162 3.7162 3.7162 3.7162 3.8046 3.8046 3.8046 3.8046 3.9025 3.9025 3.9025 3.9025 5.0505 5.0505 5.0505 5.0505 5.0661 5.0661 5.0661 5.0661 8.5363 8.5363 8.5363 8.5363 9.7149 9.7149 9.7149 9.7149 9.7463 9.7464 9.7465 9.7471 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 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 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 k = 0.0000 0.2887-0.0000 ( 11471 PWs) bands (ev): -21.6348 -21.6348 -21.6325 -21.6325 -10.6479 -10.6479 -10.0175 -10.0175 -9.9654 -9.9654 -9.9279 -9.9279 -9.7387 -9.7387 -9.6955 -9.6955 -6.3499 -6.3499 -6.3236 -6.3236 -5.5001 -5.5001 -5.4720 -5.4720 -5.4621 -5.4621 -5.4383 -5.4383 -0.8312 -0.8312 -0.3877 -0.3877 0.1890 0.1890 0.6503 0.6503 0.8941 0.8941 1.0085 1.0085 1.1609 1.1609 1.3557 1.3557 1.5616 1.5616 1.6090 1.6090 1.6345 1.6345 1.7764 1.7764 2.0266 2.0266 2.4183 2.4183 2.5370 2.5370 3.0063 3.0063 3.1966 3.1966 3.2577 3.2577 3.3478 3.3478 3.5724 3.5724 3.6001 3.6001 3.9362 3.9362 3.9863 3.9863 4.1161 4.1161 4.8020 4.8020 4.8885 4.8885 5.1130 5.1130 5.4023 5.4023 8.5186 8.5186 8.8366 8.8366 9.9187 9.9187 10.2382 10.2382 10.4838 10.4838 10.5627 10.5627 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 0.9698 0.9698 0.0000 0.0000 0.0000 0.0000 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 0.2927 ( 11448 PWs) bands (ev): -21.6344 -21.6344 -21.6327 -21.6327 -10.5646 -10.5646 -10.1165 -10.1165 -9.9393 -9.9393 -9.8935 -9.8935 -9.7755 -9.7755 -9.7290 -9.7290 -6.3449 -6.3449 -6.3272 -6.3272 -5.4901 -5.4901 -5.4708 -5.4708 -5.4657 -5.4657 -5.4461 -5.4461 -0.7212 -0.7212 -0.3617 -0.3617 0.3979 0.3979 0.5612 0.5612 0.7810 0.7810 0.8886 0.8886 1.1336 1.1336 1.2518 1.2518 1.3378 1.3378 1.5327 1.5327 1.6871 1.6871 2.1312 2.1312 2.2102 2.2102 2.3766 2.3766 2.6258 2.6258 2.7734 2.7734 3.1679 3.1679 3.2372 3.2372 3.5676 3.5676 3.6458 3.6458 3.7389 3.7389 3.9041 3.9041 3.9458 3.9458 4.0769 4.0769 4.7985 4.7985 4.9229 4.9229 5.0388 5.0388 5.2742 5.2742 8.5899 8.5899 9.1266 9.1266 9.7796 9.7796 9.9931 9.9931 10.0079 10.0079 10.6115 10.6115 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 0.7189 0.7189 0.0005 0.0005 0.0000 0.0000 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 0.2887-0.5854 ( 11450 PWs) bands (ev): -21.6335 -21.6335 -21.6335 -21.6335 -10.3508 -10.3508 -10.3508 -10.3508 -9.8601 -9.8601 -9.8601 -9.8601 -9.8109 -9.8109 -9.8109 -9.8109 -6.3355 -6.3355 -6.3355 -6.3355 -5.4755 -5.4755 -5.4755 -5.4755 -5.4612 -5.4612 -5.4612 -5.4612 -0.4869 -0.4869 -0.4869 -0.4869 0.5980 0.5980 0.5980 0.5980 0.8081 0.8081 0.8081 0.8081 1.1397 1.1397 1.1397 1.1397 1.4204 1.4204 1.4204 1.4204 1.5046 1.5046 1.5046 1.5046 2.6571 2.6571 2.6571 2.6571 2.8708 2.8708 2.8708 2.8708 3.0621 3.0621 3.0621 3.0621 3.7537 3.7537 3.7537 3.7537 3.8240 3.8240 3.8240 3.8240 3.9430 3.9430 3.9430 3.9430 4.8719 4.8719 4.8719 4.8719 5.0483 5.0483 5.0483 5.0483 8.9346 8.9346 8.9346 8.9346 9.9809 9.9809 9.9809 9.9809 10.1914 10.1914 10.1914 10.1915 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 0.9909 0.9909 0.9909 0.9909 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 11450 PWs) bands (ev): -21.6341 -21.6341 -21.6331 -21.6331 -10.6123 -10.6123 -10.0478 -10.0478 -9.9405 -9.9405 -9.9358 -9.9358 -9.7981 -9.7981 -9.6921 -9.6921 -6.3304 -6.3304 -6.3232 -6.3232 -5.4822 -5.4822 -5.4686 -5.4686 -5.4384 -5.4384 -5.4309 -5.4309 -0.5954 -0.5954 -0.3780 -0.3780 0.4632 0.4632 0.5668 0.5668 0.9860 0.9860 1.0045 1.0045 1.1452 1.1452 1.3376 1.3376 1.4480 1.4480 1.6000 1.6000 1.6505 1.6505 1.7175 1.7175 1.9059 1.9059 2.0307 2.0307 2.2289 2.2289 2.9538 2.9538 3.1296 3.1296 3.2105 3.2105 3.2721 3.2721 3.5726 3.5726 3.6028 3.6028 3.9315 3.9315 3.9989 3.9989 4.1602 4.1602 4.7888 4.7888 4.8689 4.8689 4.9157 4.9157 5.3888 5.3888 9.0361 9.0361 9.6313 9.6313 9.7482 9.7482 10.4526 10.4526 10.8761 10.8761 10.8926 10.8926 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 0.9927 0.9927 0.8135 0.8135 0.0000 0.0000 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 0.2927 ( 11444 PWs) bands (ev): -21.6339 -21.6339 -21.6332 -21.6332 -10.5261 -10.5261 -10.0805 -10.0805 -9.9843 -9.9843 -9.9001 -9.9001 -9.8361 -9.8361 -9.7276 -9.7276 -6.3275 -6.3275 -6.3226 -6.3226 -5.4759 -5.4759 -5.4670 -5.4670 -5.4395 -5.4395 -5.4337 -5.4337 -0.5052 -0.5052 -0.2322 -0.2321 0.4839 0.4839 0.5290 0.5290 0.8542 0.8542 0.9243 0.9243 1.1098 1.1098 1.2082 1.2082 1.3165 1.3165 1.3735 1.3735 1.7078 1.7078 1.9131 1.9131 2.2202 2.2202 2.2849 2.2849 2.3730 2.3730 2.5205 2.5205 3.0078 3.0078 3.1551 3.1551 3.6033 3.6033 3.6467 3.6467 3.7544 3.7544 3.9150 3.9150 3.9653 3.9653 4.1180 4.1180 4.7087 4.7087 4.8314 4.8314 4.9361 4.9361 5.2586 5.2586 9.2015 9.2015 9.6623 9.6623 9.9625 9.9625 10.2813 10.2813 10.7313 10.7313 10.9850 10.9850 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 0.9995 0.9995 0.4937 0.4937 0.0000 0.0000 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 = 0.0000-0.5774-0.5854 ( 11440 PWs) bands (ev): -21.6335 -21.6335 -21.6335 -21.6335 -10.3070 -10.3070 -10.3070 -10.3070 -9.9206 -9.9206 -9.9206 -9.9206 -9.8136 -9.8136 -9.8136 -9.8136 -6.3234 -6.3234 -6.3234 -6.3234 -5.4680 -5.4680 -5.4680 -5.4680 -5.4380 -5.4380 -5.4380 -5.4380 -0.2913 -0.2913 -0.2913 -0.2913 0.5505 0.5505 0.5505 0.5505 0.8782 0.8782 0.8782 0.8782 1.1330 1.1330 1.1330 1.1330 1.3300 1.3300 1.3300 1.3300 1.5098 1.5098 1.5098 1.5098 2.4314 2.4314 2.4314 2.4314 2.6175 2.6175 2.6175 2.6175 3.0256 3.0256 3.0256 3.0256 3.7640 3.7640 3.7640 3.7640 3.8561 3.8561 3.8561 3.8561 3.9794 3.9794 3.9794 3.9794 4.7032 4.7032 4.7032 4.7032 5.0400 5.0400 5.0400 5.0400 9.5868 9.5868 9.5868 9.5868 10.1074 10.1074 10.1074 10.1074 10.6433 10.6433 10.6433 10.6433 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 0.0005 0.0005 0.0005 0.0005 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 ( 11413 PWs) bands (ev): -21.6341 -21.6341 -21.6331 -21.6331 -10.6122 -10.6122 -10.0145 -10.0145 -9.9916 -9.9916 -9.9395 -9.9395 -9.7566 -9.7566 -9.7120 -9.7120 -6.3319 -6.3319 -6.3216 -6.3216 -5.4820 -5.4820 -5.4655 -5.4655 -5.4424 -5.4424 -5.4307 -5.4307 -0.5817 -0.5817 -0.3781 -0.3781 0.4248 0.4248 0.6461 0.6461 0.8518 0.8518 1.0056 1.0056 1.1272 1.1272 1.3142 1.3142 1.5103 1.5103 1.6153 1.6153 1.6374 1.6374 1.7226 1.7226 1.9118 1.9118 2.1313 2.1313 2.3679 2.3679 2.7282 2.7282 3.1363 3.1363 3.2113 3.2113 3.2369 3.2369 3.5726 3.5726 3.6037 3.6037 3.9749 3.9749 4.0066 4.0066 4.1421 4.1421 4.8091 4.8091 4.8943 4.8943 5.0101 5.0101 5.2471 5.2471 8.9842 8.9842 9.4829 9.4829 10.3600 10.3600 10.6744 10.6744 10.7418 10.7418 10.9180 10.9180 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 0.9544 0.9544 0.0042 0.0042 0.0000 0.0000 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 0.2927 ( 11435 PWs) bands (ev): -21.6339 -21.6339 -21.6332 -21.6332 -10.5260 -10.5260 -10.0700 -10.0700 -9.9855 -9.9855 -9.9394 -9.9394 -9.7885 -9.7885 -9.7452 -9.7452 -6.3285 -6.3285 -6.3216 -6.3216 -5.4746 -5.4746 -5.4638 -5.4638 -5.4434 -5.4434 -5.4350 -5.4350 -0.4896 -0.4896 -0.2319 -0.2319 0.4764 0.4764 0.5747 0.5747 0.7824 0.7824 0.8514 0.8514 1.0715 1.0715 1.2347 1.2347 1.2992 1.2992 1.4768 1.4768 1.6899 1.6899 1.9869 1.9869 2.2208 2.2208 2.2725 2.2725 2.3873 2.3873 2.6508 2.6508 2.9204 2.9204 3.0151 3.0151 3.6173 3.6173 3.6476 3.6476 3.7622 3.7622 3.9399 3.9399 3.9714 3.9714 4.1021 4.1021 4.7525 4.7525 4.8400 4.8400 4.9857 4.9857 5.1480 5.1480 9.1424 9.1424 9.8129 9.8129 10.1447 10.1447 10.2015 10.2015 10.6580 10.6580 10.9726 10.9726 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 0.9991 0.9991 0.0247 0.0247 0.0000 0.0000 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 0.4330-0.5854 ( 11444 PWs) bands (ev): -21.6335 -21.6335 -21.6335 -21.6335 -10.3066 -10.3066 -10.3061 -10.3061 -9.9247 -9.9247 -9.9247 -9.9247 -9.8106 -9.8106 -9.8098 -9.8098 -6.3237 -6.3237 -6.3230 -6.3230 -5.4651 -5.4651 -5.4644 -5.4644 -5.4428 -5.4428 -5.4405 -5.4405 -0.2882 -0.2882 -0.2697 -0.2697 0.5607 0.5607 0.5640 0.5640 0.7419 0.7419 0.8677 0.8677 1.0899 1.0899 1.2061 1.2061 1.3245 1.3245 1.3606 1.3606 1.4925 1.4925 1.5556 1.5556 2.4470 2.4470 2.5030 2.5030 2.6941 2.6941 2.7500 2.7500 2.8391 2.8391 2.8960 2.8960 3.7526 3.7526 3.8122 3.8122 3.8427 3.8427 3.8696 3.8696 3.9405 3.9405 3.9987 3.9987 4.7616 4.7616 4.7742 4.7742 4.9630 4.9630 4.9774 4.9774 9.5605 9.5605 9.5689 9.5689 10.3245 10.3245 10.3601 10.3601 10.5388 10.5388 10.5441 10.5441 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 0.1186 0.1186 0.0447 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9357 ev ! total energy = -499.07426164 Ry Harris-Foulkes estimate = -499.07426164 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -181.19862146 Ry hartree contribution = 139.74900420 Ry xc contribution = -174.55161719 Ry ewald contribution = -283.07234056 Ry smearing contrib. (-TS) = -0.00068662 Ry convergence has been achieved in 11 iterations Writing output data file RbNiBr3.save init_run : 2.27s CPU 2.40s WALL ( 1 calls) electrons : 72.47s CPU 73.15s WALL ( 1 calls) Called by init_run: wfcinit : 1.82s CPU 1.87s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 62.17s CPU 62.72s WALL ( 11 calls) sum_band : 9.17s CPU 9.26s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.07s WALL ( 12 calls) newd : 0.98s CPU 1.02s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.10s WALL ( 276 calls) cegterg : 60.98s CPU 61.48s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.71s WALL ( 132 calls) addusdens : 0.64s CPU 0.64s WALL ( 11 calls) Called by *egterg: h_psi : 38.94s CPU 39.36s WALL ( 611 calls) s_psi : 1.42s CPU 1.46s WALL ( 611 calls) g_psi : 0.05s CPU 0.04s WALL ( 467 calls) cdiaghg : 16.42s CPU 16.53s WALL ( 599 calls) cegterg:over : 2.44s CPU 2.38s WALL ( 467 calls) cegterg:upda : 1.44s CPU 1.38s WALL ( 467 calls) cegterg:last : 0.52s CPU 0.55s WALL ( 133 calls) cdiaghg:chol : 0.64s CPU 0.67s WALL ( 599 calls) cdiaghg:inve : 0.49s CPU 0.47s WALL ( 599 calls) cdiaghg:para : 0.98s CPU 1.04s WALL ( 1198 calls) Called by h_psi: h_psi:vloc : 35.32s CPU 35.74s WALL ( 611 calls) h_psi:vnl : 3.57s CPU 3.54s WALL ( 611 calls) add_vuspsi : 1.69s CPU 1.68s WALL ( 611 calls) General routines calbec : 2.51s CPU 2.50s WALL ( 743 calls) fft : 0.24s CPU 0.21s WALL ( 356 calls) ffts : 0.05s CPU 0.06s WALL ( 92 calls) fftw : 41.24s CPU 41.62s WALL ( 163748 calls) interpolate : 0.10s CPU 0.11s WALL ( 92 calls) Parallel routines fft_scatter : 29.77s CPU 29.91s WALL ( 164196 calls) PWSCF : 1m20.63s CPU 1m26.45s WALL This run was terminated on: 4:22:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=