Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:31: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 53 53 14 2303 2303 324 Max 54 54 15 2310 2310 331 Sum 3865 3865 1045 166037 166037 23505 bravais-lattice index = 14 lattice parameter (alat) = 13.2262 a.u. unit-cell volume = 1716.5670 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.226192 celldm(2)= 1.000000 celldm(3)= 0.856694 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 0.856694 ) 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 1.167278 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 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 Cl 7.00 35.45300 Cl( 1.00) Co 17.00 58.93320 Co( 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 ) ( -0.4283469 ) 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 ) ( 0.4283469 ) 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 ) ( -0.4283469 ) 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 ) ( -0.4283469 ) 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 ) ( 0.4283469 ) 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 ) ( 0.4283469 ) 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 ) ( 0.4283469 ) 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 ) ( -0.4283469 ) 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 ) ( 0.4283469 ) 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 ) ( 0.4283469 ) 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 ) ( -0.4283469 ) 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 ) ( -0.4283469 ) 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 0.2918195), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5836391), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2918195), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5836391), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2918195), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5836391), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2918195), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5836391), 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: 166037 G-vectors FFT dimensions: ( 75, 75, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.02 Mb ( 596, 112) NL pseudopotentials 1.55 Mb ( 298, 340) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2305) G-vector shells 0.01 Mb ( 1115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.07 Mb ( 596, 448) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 1.16 Mb ( 340, 2, 112) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 93.95368, renormalised to 94.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 66.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 2.2 total cpu time spent up to now is 20.9 secs total energy = -888.55967266 Ry Harris-Foulkes estimate = -888.98101183 Ry estimated scf accuracy < 0.66160997 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-04, avg # of iterations = 3.1 total cpu time spent up to now is 29.3 secs total energy = -887.80643717 Ry Harris-Foulkes estimate = -889.45377861 Ry estimated scf accuracy < 6.66323083 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-04, avg # of iterations = 3.2 total cpu time spent up to now is 37.6 secs total energy = -888.76703109 Ry Harris-Foulkes estimate = -888.86689695 Ry estimated scf accuracy < 0.44614640 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 2.4 total cpu time spent up to now is 44.1 secs total energy = -888.79608192 Ry Harris-Foulkes estimate = -888.80503063 Ry estimated scf accuracy < 0.04188447 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-05, avg # of iterations = 7.7 total cpu time spent up to now is 53.5 secs total energy = -888.80006319 Ry Harris-Foulkes estimate = -888.80085235 Ry estimated scf accuracy < 0.00327890 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-06, avg # of iterations = 5.8 total cpu time spent up to now is 61.8 secs total energy = -888.80048295 Ry Harris-Foulkes estimate = -888.80055991 Ry estimated scf accuracy < 0.00017924 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 2.7 total cpu time spent up to now is 69.0 secs total energy = -888.80051289 Ry Harris-Foulkes estimate = -888.80052931 Ry estimated scf accuracy < 0.00005840 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-08, avg # of iterations = 1.2 total cpu time spent up to now is 74.9 secs total energy = -888.80051690 Ry Harris-Foulkes estimate = -888.80051919 Ry estimated scf accuracy < 0.00000804 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 81.9 secs total energy = -888.80051809 Ry Harris-Foulkes estimate = -888.80051820 Ry estimated scf accuracy < 0.00000026 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-10, avg # of iterations = 2.4 total cpu time spent up to now is 89.4 secs total energy = -888.80051814 Ry Harris-Foulkes estimate = -888.80051815 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-11, avg # of iterations = 2.0 total cpu time spent up to now is 95.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20763 PWs) bands (ev): -86.4692 -86.4692 -86.4665 -86.4665 -52.1572 -52.1572 -52.1506 -52.1506 -50.4590 -50.4590 -50.4430 -50.4430 -50.3872 -50.3872 -50.3843 -50.3843 -21.2554 -21.2554 -21.2500 -21.2500 -10.6679 -10.6679 -10.1067 -10.1067 -10.0137 -10.0137 -10.0111 -10.0111 -9.8421 -9.8421 -9.8418 -9.8418 -5.9964 -5.9964 -5.9427 -5.9427 -5.1479 -5.1479 -5.1343 -5.1343 -5.0751 -5.0751 -5.0661 -5.0661 -0.7833 -0.7833 -0.1089 -0.1089 0.1469 0.1469 0.7576 0.7576 0.7850 0.7850 1.1321 1.1321 1.1385 1.1385 1.2924 1.2924 1.3294 1.3294 1.4866 1.4866 1.4955 1.4955 1.8353 1.8353 1.8909 1.8909 2.4304 2.4304 2.5403 2.5403 2.7029 2.7029 2.7632 2.7632 3.0249 3.0249 3.7508 3.7508 4.3438 4.3438 4.3555 4.3555 4.5072 4.5072 4.5769 4.5769 4.9371 4.9371 5.1302 5.1302 5.1915 5.1915 5.6730 5.6730 5.6925 5.6925 8.3848 8.3848 9.9491 9.9491 10.4819 10.4819 10.5947 10.5948 10.7152 10.7152 10.9142 10.9228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9733 0.9733 0.2869 0.2869 0.0000 0.0000 0.0000 0.0000 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 0.2918 ( 20756 PWs) bands (ev): -86.4684 -86.4684 -86.4672 -86.4672 -52.1563 -52.1563 -52.1514 -52.1514 -50.4568 -50.4568 -50.4453 -50.4453 -50.3867 -50.3867 -50.3847 -50.3847 -21.2545 -21.2545 -21.2507 -21.2507 -10.5958 -10.5958 -10.2010 -10.2010 -9.9875 -9.9875 -9.9853 -9.9853 -9.8660 -9.8660 -9.8655 -9.8655 -5.9880 -5.9880 -5.9516 -5.9516 -5.1314 -5.1314 -5.1302 -5.1302 -5.0836 -5.0836 -5.0825 -5.0825 -0.6580 -0.6580 -0.2530 -0.2530 0.4736 0.4736 0.7164 0.7164 0.7324 0.7324 1.0068 1.0068 1.0401 1.0401 1.1980 1.1980 1.2069 1.2069 1.5290 1.5290 1.5469 1.5469 2.0085 2.0085 2.1325 2.1325 2.1878 2.1878 2.5105 2.5105 2.7196 2.7196 2.8028 2.8028 2.9302 2.9302 3.9958 3.9958 4.3842 4.3842 4.4281 4.4281 4.4889 4.4889 4.5566 4.5566 4.7851 4.7851 5.2025 5.2025 5.2368 5.2368 5.5741 5.5741 5.5909 5.5909 9.0269 9.0269 9.3654 9.3654 10.1875 10.1876 10.1959 10.1959 10.5168 10.5168 10.5962 10.5962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1519 0.1519 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5836 ( 20768 PWs) bands (ev): -86.4679 -86.4679 -86.4679 -86.4679 -52.1539 -52.1539 -52.1539 -52.1539 -50.4511 -50.4511 -50.4511 -50.4511 -50.3857 -50.3857 -50.3857 -50.3857 -21.2525 -21.2525 -21.2525 -21.2525 -10.4093 -10.4093 -10.4093 -10.4093 -9.9256 -9.9256 -9.9256 -9.9256 -9.9244 -9.9244 -9.9244 -9.9244 -5.9703 -5.9703 -5.9703 -5.9703 -5.1136 -5.1136 -5.1136 -5.1136 -5.1027 -5.1027 -5.1027 -5.1027 -0.4178 -0.4178 -0.4178 -0.4178 0.7641 0.7641 0.7641 0.7641 0.7781 0.7781 0.7781 0.7781 1.1132 1.1132 1.1132 1.1132 1.3724 1.3724 1.3724 1.3724 1.3794 1.3794 1.3794 1.3794 2.5884 2.5884 2.5884 2.5884 2.6580 2.6580 2.6580 2.6580 2.7150 2.7150 2.7150 2.7150 4.3899 4.3899 4.3899 4.3899 4.4369 4.4369 4.4369 4.4369 4.5303 4.5303 4.5303 4.5303 5.3809 5.3809 5.3809 5.3809 5.3844 5.3844 5.3844 5.3844 9.6219 9.6219 9.6219 9.6219 10.1933 10.1933 10.1933 10.1934 10.3198 10.3199 10.3202 10.3212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20727 PWs) bands (ev): -86.4682 -86.4682 -86.4670 -86.4670 -52.1574 -52.1574 -52.1503 -52.1503 -50.4591 -50.4591 -50.4428 -50.4428 -50.3869 -50.3869 -50.3844 -50.3844 -21.2546 -21.2546 -21.2506 -21.2506 -10.6334 -10.6334 -10.0959 -10.0959 -10.0507 -10.0507 -10.0215 -10.0215 -9.8774 -9.8774 -9.8376 -9.8376 -5.9756 -5.9756 -5.9377 -5.9377 -5.1303 -5.1303 -5.0980 -5.0980 -5.0772 -5.0772 -5.0514 -5.0514 -0.5837 -0.5837 -0.1040 -0.1040 0.2763 0.2763 0.7463 0.7463 0.8722 0.8722 1.0832 1.0832 1.1097 1.1097 1.1972 1.1972 1.4033 1.4033 1.4866 1.4866 1.5146 1.5146 1.6714 1.6714 1.8459 1.8459 2.1956 2.1956 2.2544 2.2544 2.5996 2.5996 2.6832 2.6832 2.8708 2.8708 3.8045 3.8045 4.3463 4.3463 4.3607 4.3607 4.5344 4.5344 4.6365 4.6365 4.9391 4.9391 5.1281 5.1281 5.1952 5.1952 5.4919 5.4919 5.6820 5.6820 8.9789 8.9789 10.1051 10.1051 10.7223 10.7223 11.0195 11.0197 11.0567 11.0568 11.1521 11.1523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9770 0.9770 0.2338 0.2338 0.0000 0.0000 0.0000 0.0000 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 0.2918 ( 20743 PWs) bands (ev): -86.4681 -86.4681 -86.4673 -86.4673 -52.1563 -52.1563 -52.1513 -52.1513 -50.4568 -50.4568 -50.4453 -50.4453 -50.3866 -50.3866 -50.3848 -50.3848 -21.2539 -21.2539 -21.2511 -21.2511 -10.5594 -10.5594 -10.1688 -10.1688 -10.0418 -10.0418 -9.9938 -9.9938 -9.9095 -9.9095 -9.8636 -9.8636 -5.9687 -5.9687 -5.9429 -5.9429 -5.1168 -5.1168 -5.0958 -5.0958 -5.0825 -5.0825 -5.0619 -5.0619 -0.4747 -0.4747 -0.1316 -0.1316 0.5198 0.5198 0.6505 0.6505 0.8038 0.8038 0.9330 0.9330 1.0866 1.0866 1.1576 1.1576 1.2201 1.2201 1.3930 1.3930 1.5525 1.5525 1.9646 1.9646 2.0890 2.0890 2.1245 2.1245 2.2989 2.2989 2.4373 2.4373 2.7068 2.7068 2.7819 2.7819 4.0568 4.0568 4.3872 4.3872 4.4359 4.4359 4.5101 4.5101 4.6036 4.6036 4.8011 4.8011 5.1416 5.1416 5.2289 5.2289 5.4292 5.4292 5.5785 5.5785 9.5323 9.5323 9.7115 9.7115 10.4187 10.4187 10.5603 10.5603 10.8951 10.8951 11.1589 11.1590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9404 0.9404 0.0251 0.0251 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5836 ( 20744 PWs) bands (ev): -86.4677 -86.4677 -86.4677 -86.4677 -52.1538 -52.1538 -52.1538 -52.1538 -50.4510 -50.4510 -50.4510 -50.4510 -50.3856 -50.3856 -50.3856 -50.3856 -21.2524 -21.2524 -21.2524 -21.2524 -10.3710 -10.3710 -10.3710 -10.3710 -9.9796 -9.9796 -9.9796 -9.9796 -9.9278 -9.9278 -9.9278 -9.9278 -5.9551 -5.9551 -5.9551 -5.9551 -5.0972 -5.0972 -5.0972 -5.0972 -5.0815 -5.0815 -5.0815 -5.0815 -0.2536 -0.2536 -0.2536 -0.2536 0.6637 0.6637 0.6637 0.6637 0.8458 0.8458 0.8458 0.8458 1.1108 1.1108 1.1108 1.1108 1.3402 1.3402 1.3402 1.3402 1.3808 1.3808 1.3808 1.3808 2.3869 2.3869 2.3869 2.3869 2.4673 2.4673 2.4673 2.4673 2.6570 2.6570 2.6570 2.6570 4.4191 4.4191 4.4191 4.4191 4.4569 4.4569 4.4569 4.4569 4.5556 4.5556 4.5556 4.5556 5.2626 5.2626 5.2626 5.2626 5.3781 5.3781 5.3781 5.3781 9.9780 9.9780 9.9780 9.9780 10.5660 10.5661 10.5662 10.5664 10.6907 10.6907 10.6909 10.6909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 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 ( 20718 PWs) bands (ev): -86.4681 -86.4681 -86.4670 -86.4670 -52.1574 -52.1574 -52.1502 -52.1502 -50.4591 -50.4591 -50.4428 -50.4428 -50.3869 -50.3869 -50.3844 -50.3844 -21.2534 -21.2534 -21.2516 -21.2516 -10.5907 -10.5907 -10.1526 -10.1526 -10.0302 -10.0302 -9.9907 -9.9907 -9.9517 -9.9517 -9.8339 -9.8339 -5.9504 -5.9504 -5.9377 -5.9377 -5.1071 -5.1071 -5.0859 -5.0859 -5.0542 -5.0542 -5.0421 -5.0421 -0.3424 -0.3424 -0.0990 -0.0990 0.5710 0.5710 0.5874 0.5874 1.0077 1.0077 1.0373 1.0373 1.0933 1.0933 1.2161 1.2161 1.3034 1.3034 1.4810 1.4810 1.5339 1.5339 1.5660 1.5660 1.7350 1.7350 1.8330 1.8330 1.9527 1.9527 2.5895 2.5895 2.6912 2.6912 2.7045 2.7045 3.8347 3.8347 4.3486 4.3486 4.3655 4.3655 4.5430 4.5430 4.6873 4.6873 4.9409 4.9409 5.1187 5.1187 5.2067 5.2067 5.3264 5.3264 5.6840 5.6840 10.0958 10.0958 10.1765 10.1765 10.2468 10.2468 11.0664 11.0664 11.5251 11.5252 11.7254 11.7255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9883 0.9883 0.1161 0.1161 0.0000 0.0000 0.0000 0.0000 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 0.2918 ( 20742 PWs) bands (ev): -86.4680 -86.4680 -86.4673 -86.4673 -52.1563 -52.1563 -52.1513 -52.1513 -50.4568 -50.4568 -50.4452 -50.4452 -50.3865 -50.3865 -50.3848 -50.3848 -21.2530 -21.2530 -21.2518 -21.2518 -10.5130 -10.5130 -10.1527 -10.1527 -10.0612 -10.0612 -10.0008 -10.0008 -9.9827 -9.9827 -9.8618 -9.8618 -5.9465 -5.9465 -5.9377 -5.9377 -5.0990 -5.0990 -5.0844 -5.0844 -5.0555 -5.0555 -5.0463 -5.0463 -0.2562 -0.2562 0.0206 0.0206 0.5650 0.5650 0.6222 0.6222 0.8883 0.8883 0.9054 0.9054 1.0419 1.0419 1.1813 1.1813 1.1919 1.1919 1.2306 1.2306 1.5753 1.5753 1.7306 1.7306 2.0503 2.0503 2.0663 2.0663 2.1381 2.1381 2.2001 2.2001 2.6079 2.6079 2.6940 2.6940 4.1021 4.1021 4.3889 4.3889 4.4440 4.4440 4.5182 4.5182 4.6455 4.6455 4.8208 4.8208 5.0705 5.0705 5.2335 5.2335 5.2922 5.2922 5.5772 5.5772 10.1915 10.1915 10.2200 10.2200 10.6319 10.6319 11.1376 11.1376 11.2167 11.2168 11.5615 11.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0180 0.0180 0.0002 0.0002 0.0000 0.0000 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 = 0.0000-0.5774-0.5836 ( 20784 PWs) bands (ev): -86.4679 -86.4679 -86.4679 -86.4679 -52.1539 -52.1539 -52.1539 -52.1539 -50.4511 -50.4511 -50.4511 -50.4511 -50.3857 -50.3857 -50.3857 -50.3857 -21.2523 -21.2523 -21.2523 -21.2523 -10.3184 -10.3184 -10.3184 -10.3184 -10.0483 -10.0483 -10.0483 -10.0483 -9.9306 -9.9306 -9.9306 -9.9306 -5.9402 -5.9402 -5.9402 -5.9402 -5.0877 -5.0877 -5.0877 -5.0877 -5.0528 -5.0528 -5.0528 -5.0528 -0.0510 -0.0510 -0.0510 -0.0510 0.6033 0.6033 0.6033 0.6033 0.9331 0.9331 0.9331 0.9331 1.0011 1.0011 1.0011 1.0011 1.3293 1.3293 1.3293 1.3293 1.3891 1.3891 1.3891 1.3891 2.1740 2.1740 2.1740 2.1740 2.2541 2.2541 2.2541 2.2541 2.6331 2.6331 2.6331 2.6331 4.4268 4.4268 4.4268 4.4268 4.4921 4.4921 4.4921 4.4921 4.5845 4.5845 4.5845 4.5845 5.1426 5.1426 5.1426 5.1426 5.3738 5.3738 5.3738 5.3738 10.5294 10.5294 10.5294 10.5294 10.7815 10.7815 10.7816 10.7816 11.1625 11.1625 11.1626 11.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9362 0.9362 0.9362 0.9362 0.0000 0.0000 0.0000 0.0000 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 ( 20759 PWs) bands (ev): -86.4682 -86.4682 -86.4673 -86.4673 -52.1574 -52.1574 -52.1503 -52.1503 -50.4592 -50.4592 -50.4428 -50.4428 -50.3869 -50.3869 -50.3844 -50.3844 -21.2534 -21.2534 -21.2516 -21.2516 -10.5906 -10.5906 -10.1205 -10.1205 -10.0912 -10.0912 -9.9969 -9.9969 -9.8966 -9.8966 -9.8538 -9.8538 -5.9517 -5.9517 -5.9362 -5.9362 -5.1059 -5.1059 -5.0824 -5.0824 -5.0594 -5.0594 -5.0424 -5.0424 -0.3201 -0.3201 -0.0991 -0.0991 0.4652 0.4652 0.7648 0.7648 0.8056 0.8056 1.0525 1.0525 1.0742 1.0742 1.1914 1.1914 1.3959 1.3959 1.4968 1.4968 1.5213 1.5213 1.5660 1.5660 1.7202 1.7202 1.9141 1.9141 2.1279 2.1279 2.3773 2.3773 2.6767 2.6767 2.7030 2.7030 3.8429 3.8429 4.3486 4.3486 4.3656 4.3656 4.5691 4.5691 4.6698 4.6698 4.9409 4.9409 5.1291 5.1291 5.1952 5.1952 5.4191 5.4191 5.5878 5.5878 9.8822 9.8822 10.1678 10.1678 10.9482 10.9482 11.0041 11.0041 11.4293 11.4293 11.5798 11.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9753 0.9753 0.2349 0.2349 0.0000 0.0000 0.0000 0.0000 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 0.2918 ( 20755 PWs) bands (ev): -86.4682 -86.4682 -86.4673 -86.4673 -52.1563 -52.1563 -52.1514 -52.1514 -50.4568 -50.4568 -50.4453 -50.4453 -50.3866 -50.3866 -50.3848 -50.3848 -21.2530 -21.2530 -21.2518 -21.2518 -10.5127 -10.5127 -10.1212 -10.1212 -10.0992 -10.0992 -10.0401 -10.0401 -9.9202 -9.9202 -9.8787 -9.8787 -5.9472 -5.9472 -5.9366 -5.9366 -5.0962 -5.0962 -5.0804 -5.0804 -5.0610 -5.0610 -5.0486 -5.0486 -0.2318 -0.2318 0.0185 0.0185 0.5374 0.5374 0.6923 0.6923 0.7813 0.7813 0.8549 0.8549 0.9950 0.9950 1.1776 1.1776 1.1910 1.1910 1.3522 1.3522 1.5764 1.5764 1.8039 1.8039 1.9995 1.9995 2.0672 2.0672 2.1636 2.1636 2.3377 2.3377 2.5167 2.5167 2.6001 2.6001 4.1110 4.1110 4.3896 4.3896 4.4426 4.4426 4.5349 4.5349 4.6310 4.6310 4.8201 4.8201 5.1051 5.1051 5.1819 5.1819 5.3792 5.3792 5.5054 5.5054 10.2068 10.2068 10.2485 10.2485 10.7614 10.7614 10.8346 10.8346 11.4194 11.4194 11.4973 11.4973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.4496 0.4496 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.5836 ( 20736 PWs) bands (ev): -86.4677 -86.4677 -86.4677 -86.4677 -52.1538 -52.1538 -52.1538 -52.1538 -50.4510 -50.4510 -50.4510 -50.4510 -50.3857 -50.3857 -50.3857 -50.3857 -21.2523 -21.2523 -21.2523 -21.2523 -10.3173 -10.3173 -10.3167 -10.3167 -10.0537 -10.0537 -10.0534 -10.0534 -9.9272 -9.9272 -9.9261 -9.9261 -5.9408 -5.9407 -5.9394 -5.9394 -5.0830 -5.0830 -5.0826 -5.0826 -5.0595 -5.0595 -5.0568 -5.0568 -0.0361 -0.0361 -0.0306 -0.0306 0.6012 0.6012 0.6018 0.6018 0.8086 0.8086 0.8413 0.8413 1.0528 1.0528 1.0699 1.0699 1.3249 1.3249 1.3273 1.3273 1.4116 1.4116 1.4277 1.4277 2.1859 2.1859 2.2033 2.2033 2.3348 2.3348 2.3592 2.3592 2.5036 2.5036 2.5307 2.5307 4.4251 4.4251 4.4643 4.4643 4.4802 4.4802 4.4851 4.4851 4.5644 4.5644 4.5925 4.5925 5.1889 5.1889 5.1893 5.1893 5.3237 5.3237 5.3346 5.3346 10.4971 10.4971 10.5013 10.5013 10.9073 10.9073 10.9172 10.9172 11.1609 11.1610 11.1651 11.1651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3266 0.3266 0.3214 0.3214 0.0000 0.0000 0.0000 0.0000 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 5.1791 ev ! total energy = -888.80051815 Ry Harris-Foulkes estimate = -888.80051815 Ry estimated scf accuracy < 5.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -695.99282420 Ry hartree contribution = 379.32607798 Ry xc contribution = -161.65539594 Ry ewald contribution = -410.47733438 Ry smearing contrib. (-TS) = -0.00104161 Ry convergence has been achieved in 11 iterations Writing output data file RbCoCl3.save init_run : 2.53s CPU 2.69s WALL ( 1 calls) electrons : 89.03s CPU 89.91s WALL ( 1 calls) Called by init_run: wfcinit : 2.15s CPU 2.21s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 75.27s CPU 75.95s WALL ( 12 calls) sum_band : 12.09s CPU 12.22s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.07s WALL ( 12 calls) newd : 1.65s CPU 1.70s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.27s WALL ( 300 calls) cegterg : 70.99s CPU 71.54s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.38s WALL ( 144 calls) addusdens : 0.77s CPU 0.78s WALL ( 12 calls) Called by *egterg: h_psi : 47.43s CPU 47.86s WALL ( 635 calls) s_psi : 3.61s CPU 3.66s WALL ( 635 calls) g_psi : 0.07s CPU 0.09s WALL ( 479 calls) cdiaghg : 12.84s CPU 12.84s WALL ( 611 calls) cegterg:over : 3.09s CPU 3.12s WALL ( 479 calls) cegterg:upda : 2.34s CPU 2.41s WALL ( 479 calls) cegterg:last : 1.02s CPU 1.03s WALL ( 144 calls) cdiaghg:chol : 0.62s CPU 0.58s WALL ( 611 calls) cdiaghg:inve : 0.38s CPU 0.41s WALL ( 611 calls) cdiaghg:para : 0.84s CPU 0.83s WALL ( 1222 calls) Called by h_psi: h_psi:vloc : 38.74s CPU 39.19s WALL ( 635 calls) h_psi:vnl : 8.54s CPU 8.52s WALL ( 635 calls) add_vuspsi : 4.37s CPU 4.38s WALL ( 635 calls) General routines calbec : 5.83s CPU 5.80s WALL ( 779 calls) fft : 0.12s CPU 0.12s WALL ( 230 calls) fftw : 45.06s CPU 45.52s WALL ( 190984 calls) Parallel routines fft_scatter : 24.82s CPU 24.99s WALL ( 191214 calls) PWSCF : 1m38.23s CPU 1m41.87s WALL This run was terminated on: 6:32:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=