Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:14:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 55 55 14 2381 2381 334 Max 56 56 15 2386 2386 341 Sum 4009 4009 1069 171557 171557 24345 bravais-lattice index = 14 lattice parameter (alat) = 13.4497 a.u. unit-cell volume = 1776.1514 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 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)= 13.449747 celldm(2)= 1.000000 celldm(3)= 0.842960 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 0.842960 ) 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 1.186296 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( 0.4214801 ) 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 ) ( 0.4214801 ) 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 ) ( 0.4214801 ) 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 ) ( 0.4214801 ) 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 ) ( 0.4214801 ) 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 ) ( 0.4214801 ) 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 ) ( 0.4214801 ) 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 ) ( 0.4214801 ) 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 ) ( 0.4214801 ) 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 ) ( 0.4214801 ) 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 ) ( 0.4214801 ) 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 ) ( 0.4214801 ) 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 0.2965739), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5931479), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2965739), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5931479), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2965739), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5931479), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2965739), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5931479), 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: 171557 G-vectors FFT dimensions: ( 80, 80, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 604, 100) NL pseudopotentials 1.57 Mb ( 302, 340) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2386) G-vector shells 0.01 Mb ( 1143) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.69 Mb ( 604, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 1.04 Mb ( 340, 2, 100) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 83.73039, renormalised to 84.00000 Starting wfc are 80 randomized atomic wfcs + 20 random wfc total cpu time spent up to now is 8.4 secs per-process dynamical memory: 67.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.77E-04, avg # of iterations = 6.3 total cpu time spent up to now is 28.6 secs total energy = -557.85283349 Ry Harris-Foulkes estimate = -557.98669158 Ry estimated scf accuracy < 0.23383557 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-04, avg # of iterations = 5.2 total cpu time spent up to now is 36.8 secs total energy = -557.90253086 Ry Harris-Foulkes estimate = -557.95994447 Ry estimated scf accuracy < 0.11066349 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 3.3 total cpu time spent up to now is 44.1 secs total energy = -557.92092088 Ry Harris-Foulkes estimate = -557.92995472 Ry estimated scf accuracy < 0.01845383 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-05, avg # of iterations = 4.9 total cpu time spent up to now is 52.3 secs total energy = -557.92597840 Ry Harris-Foulkes estimate = -557.92769715 Ry estimated scf accuracy < 0.00525743 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-06, avg # of iterations = 3.0 total cpu time spent up to now is 59.0 secs total energy = -557.92685240 Ry Harris-Foulkes estimate = -557.92684142 Ry estimated scf accuracy < 0.00002775 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 4.0 total cpu time spent up to now is 67.9 secs total energy = -557.92687023 Ry Harris-Foulkes estimate = -557.92687167 Ry estimated scf accuracy < 0.00000531 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 74.4 secs total energy = -557.92687125 Ry Harris-Foulkes estimate = -557.92687121 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-10, avg # of iterations = 3.3 total cpu time spent up to now is 81.8 secs total energy = -557.92687131 Ry Harris-Foulkes estimate = -557.92687131 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-11, avg # of iterations = 2.5 total cpu time spent up to now is 88.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21423 PWs) bands (ev): -50.7181 -50.7181 -50.6882 -50.6882 -27.4759 -27.4759 -27.4377 -27.4377 -26.8662 -26.8662 -26.8322 -26.8322 -26.8226 -26.8226 -26.6134 -26.6134 -21.3271 -21.3271 -21.3227 -21.3227 -10.5261 -10.5261 -9.9658 -9.9658 -9.9382 -9.9382 -9.9335 -9.9335 -9.8810 -9.8810 -9.8807 -9.8807 -6.0571 -6.0571 -6.0099 -6.0099 -5.1998 -5.1998 -5.1973 -5.1973 -5.1367 -5.1367 -5.1362 -5.1362 -0.3070 -0.3070 0.1939 0.1939 0.5771 0.5771 0.8283 0.8283 0.8684 0.8684 1.2600 1.2600 1.2679 1.2679 1.4149 1.4149 1.4509 1.4509 1.6330 1.6330 1.6348 1.6348 1.9339 1.9339 2.0080 2.0080 2.3226 2.3226 2.5060 2.5060 2.6499 2.6499 2.6980 2.6980 2.9431 2.9431 5.8979 5.8979 7.0932 7.0932 7.1129 7.1129 7.5365 7.5365 7.5456 7.5456 8.3860 8.3860 8.3950 8.3950 8.4788 8.4788 8.8336 8.8336 9.1665 9.1665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2966 ( 21470 PWs) bands (ev): -50.7137 -50.7137 -50.6926 -50.6926 -27.4667 -27.4667 -27.4402 -27.4402 -26.8598 -26.8598 -26.8290 -26.8290 -26.8046 -26.8046 -26.6494 -26.6494 -21.3264 -21.3264 -21.3232 -21.3232 -10.4525 -10.4525 -10.0581 -10.0581 -9.9281 -9.9281 -9.9241 -9.9241 -9.8876 -9.8876 -9.8868 -9.8868 -6.0494 -6.0494 -6.0176 -6.0176 -5.1946 -5.1946 -5.1833 -5.1833 -5.1512 -5.1512 -5.1429 -5.1429 -0.1714 -0.1714 0.1632 0.1632 0.7698 0.7698 0.7972 0.7972 0.8172 0.8172 1.1044 1.1044 1.1312 1.1312 1.3475 1.3475 1.3493 1.3493 1.7061 1.7061 1.7261 1.7261 2.0704 2.0704 2.1905 2.1905 2.2615 2.2615 2.4062 2.4062 2.6668 2.6668 2.7458 2.7458 2.8441 2.8441 6.2789 6.2789 7.1552 7.1552 7.1753 7.1753 7.4476 7.4476 7.4630 7.4630 8.2623 8.2623 8.5548 8.5548 8.5575 8.5575 9.0321 9.0321 9.0379 9.0379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 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 0.0000-0.5931 ( 21512 PWs) bands (ev): -50.7032 -50.7032 -50.7032 -50.7032 -27.4501 -27.4501 -27.4501 -27.4501 -26.8445 -26.8445 -26.8445 -26.8445 -26.7312 -26.7312 -26.7312 -26.7312 -21.3247 -21.3247 -21.3247 -21.3247 -10.2645 -10.2645 -10.2645 -10.2645 -9.9061 -9.9061 -9.9061 -9.9061 -9.9038 -9.9038 -9.9038 -9.9038 -6.0338 -6.0338 -6.0338 -6.0338 -5.1791 -5.1791 -5.1791 -5.1791 -5.1582 -5.1582 -5.1582 -5.1582 0.0715 0.0715 0.0715 0.0715 0.8517 0.8517 0.8517 0.8517 0.8618 0.8618 0.8618 0.8618 1.2736 1.2736 1.2736 1.2736 1.5424 1.5424 1.5424 1.5424 1.5592 1.5592 1.5592 1.5592 2.5700 2.5700 2.5700 2.5700 2.6249 2.6249 2.6249 2.6249 2.6494 2.6494 2.6494 2.6494 7.1862 7.1862 7.1862 7.1862 7.2905 7.2905 7.2905 7.2905 7.3121 7.3121 7.3121 7.3121 8.8076 8.8076 8.8076 8.8076 8.8097 8.8097 8.8097 8.8097 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 0.9992 0.9992 0.9992 0.9992 0.3740 0.3740 0.3740 0.3740 0.1093 0.1093 0.1093 0.1093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 21445 PWs) bands (ev): -50.7181 -50.7181 -50.6882 -50.6882 -27.4759 -27.4759 -27.4377 -27.4377 -26.8662 -26.8662 -26.8322 -26.8322 -26.8226 -26.8226 -26.6134 -26.6134 -21.3265 -21.3265 -21.3232 -21.3232 -10.4920 -10.4920 -10.0059 -10.0059 -9.9663 -9.9663 -9.9442 -9.9442 -9.8764 -9.8764 -9.8648 -9.8648 -6.0395 -6.0395 -6.0061 -6.0061 -5.1858 -5.1858 -5.1665 -5.1665 -5.1395 -5.1395 -5.1244 -5.1244 -0.1117 -0.1117 0.2036 0.2036 0.5809 0.5809 0.9264 0.9264 0.9713 0.9713 1.2118 1.2118 1.2396 1.2396 1.3305 1.3305 1.5231 1.5231 1.6298 1.6298 1.6612 1.6612 1.7869 1.7869 1.9475 1.9475 2.1117 2.1117 2.2211 2.2211 2.5554 2.5554 2.6341 2.6341 2.8037 2.8037 5.9783 5.9783 7.1543 7.1543 7.2696 7.2696 7.5470 7.5470 7.5583 7.5583 8.3769 8.3769 8.4265 8.4265 8.8067 8.8067 8.8690 8.8690 9.1097 9.1097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7355 0.7355 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 0.2966 ( 21459 PWs) bands (ev): -50.7137 -50.7137 -50.6926 -50.6926 -27.4667 -27.4667 -27.4402 -27.4402 -26.8598 -26.8598 -26.8290 -26.8290 -26.8046 -26.8046 -26.6494 -26.6494 -21.3259 -21.3259 -21.3236 -21.3236 -10.4169 -10.4169 -10.0477 -10.0477 -9.9746 -9.9746 -9.9327 -9.9327 -9.9065 -9.9065 -9.8847 -9.8847 -6.0335 -6.0335 -6.0107 -6.0107 -5.1751 -5.1751 -5.1631 -5.1631 -5.1448 -5.1448 -5.1329 -5.1329 0.0059 0.0059 0.2536 0.2536 0.7202 0.7202 0.8355 0.8355 0.8933 0.8933 1.0346 1.0346 1.1845 1.1845 1.3319 1.3319 1.3633 1.3633 1.5534 1.5534 1.7255 1.7255 2.0282 2.0282 2.1605 2.1605 2.1764 2.1764 2.2358 2.2358 2.4263 2.4263 2.6552 2.6552 2.7126 2.7126 6.3654 6.3654 7.1981 7.1981 7.2907 7.2907 7.4490 7.4490 7.4735 7.4735 8.3142 8.3142 8.3802 8.3802 8.5688 8.5688 8.8343 8.8343 9.0262 9.0262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.3708 0.3708 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 0.2887-0.5931 ( 21474 PWs) bands (ev): -50.7032 -50.7032 -50.7032 -50.7032 -27.4501 -27.4501 -27.4501 -27.4501 -26.8445 -26.8445 -26.8445 -26.8445 -26.7312 -26.7312 -26.7312 -26.7312 -21.3246 -21.3246 -21.3246 -21.3246 -10.2300 -10.2300 -10.2300 -10.2300 -9.9510 -9.9510 -9.9510 -9.9510 -9.9071 -9.9071 -9.9071 -9.9071 -6.0216 -6.0216 -6.0216 -6.0216 -5.1612 -5.1612 -5.1612 -5.1612 -5.1467 -5.1467 -5.1467 -5.1467 0.2246 0.2246 0.2246 0.2246 0.7553 0.7553 0.7553 0.7553 0.9304 0.9304 0.9304 0.9304 1.2629 1.2629 1.2629 1.2629 1.5267 1.5267 1.5267 1.5267 1.5614 1.5614 1.5614 1.5614 2.3807 2.3807 2.3807 2.3807 2.4306 2.4306 2.4306 2.4306 2.6257 2.6257 2.6257 2.6257 7.2495 7.2495 7.2495 7.2495 7.3124 7.3124 7.3124 7.3124 7.3503 7.3503 7.3503 7.3503 8.6126 8.6126 8.6126 8.6126 8.8031 8.8031 8.8031 8.8031 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 0.9241 0.9241 0.9241 0.9241 0.1067 0.1067 0.1067 0.1067 0.0074 0.0074 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 21458 PWs) bands (ev): -50.7181 -50.7181 -50.6882 -50.6882 -27.4759 -27.4759 -27.4377 -27.4377 -26.8662 -26.8662 -26.8322 -26.8322 -26.8226 -26.8226 -26.6134 -26.6134 -21.3255 -21.3255 -21.3241 -21.3241 -10.4495 -10.4495 -10.0650 -10.0650 -9.9794 -9.9794 -9.9517 -9.9517 -9.8730 -9.8730 -9.8551 -9.8551 -6.0181 -6.0181 -6.0066 -6.0066 -5.1664 -5.1664 -5.1478 -5.1478 -5.1297 -5.1297 -5.1176 -5.1176 0.1033 0.1033 0.2139 0.2139 0.7475 0.7475 0.9203 0.9203 1.1357 1.1357 1.1652 1.1652 1.2259 1.2259 1.3287 1.3287 1.4818 1.4818 1.6236 1.6236 1.6770 1.6770 1.6852 1.6852 1.7851 1.7851 1.7920 1.7920 1.8946 1.8946 2.5282 2.5282 2.6517 2.6517 2.6594 2.6594 6.0428 6.0428 7.2027 7.2027 7.4145 7.4145 7.5554 7.5554 7.5700 7.5700 8.3589 8.3589 8.4670 8.4670 8.6195 8.6195 8.9021 8.9021 9.1938 9.1938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2966 ( 21464 PWs) bands (ev): -50.7137 -50.7137 -50.6926 -50.6926 -27.4667 -27.4667 -27.4402 -27.4402 -26.8598 -26.8598 -26.8290 -26.8290 -26.8046 -26.8046 -26.6494 -26.6494 -21.3252 -21.3252 -21.3242 -21.3242 -10.3705 -10.3705 -10.0657 -10.0657 -9.9926 -9.9926 -9.9393 -9.9393 -9.9375 -9.9375 -9.8829 -9.8829 -6.0151 -6.0151 -6.0067 -6.0067 -5.1599 -5.1599 -5.1467 -5.1467 -5.1308 -5.1308 -5.1214 -5.1214 0.1936 0.1936 0.3898 0.3898 0.7275 0.7275 0.8719 0.8719 0.9833 0.9833 1.0189 1.0189 1.1776 1.1776 1.3049 1.3049 1.3663 1.3663 1.4143 1.4143 1.7093 1.7093 1.7736 1.7736 2.0505 2.0505 2.0783 2.0783 2.1834 2.1834 2.2563 2.2563 2.5665 2.5665 2.6387 2.6387 6.4384 6.4384 7.2326 7.2326 7.3969 7.3969 7.4444 7.4444 7.4855 7.4855 8.2682 8.2682 8.3904 8.3904 8.5852 8.5852 8.6652 8.6652 9.0291 9.0291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9768 0.9768 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 = 0.0000-0.5774-0.5931 ( 21416 PWs) bands (ev): -50.7032 -50.7032 -50.7032 -50.7032 -27.4501 -27.4501 -27.4501 -27.4501 -26.8445 -26.8445 -26.8445 -26.8445 -26.7312 -26.7312 -26.7312 -26.7312 -21.3246 -21.3246 -21.3246 -21.3246 -10.1783 -10.1783 -10.1783 -10.1783 -10.0142 -10.0142 -10.0141 -10.0141 -9.9092 -9.9092 -9.9092 -9.9092 -6.0096 -6.0096 -6.0096 -6.0096 -5.1509 -5.1509 -5.1509 -5.1509 -5.1269 -5.1269 -5.1269 -5.1269 0.4028 0.4028 0.4028 0.4028 0.7255 0.7255 0.7255 0.7255 1.0187 1.0187 1.0187 1.0187 1.1406 1.1406 1.1406 1.1406 1.5251 1.5251 1.5251 1.5251 1.5718 1.5718 1.5718 1.5718 2.1858 2.1858 2.1858 2.1858 2.2266 2.2266 2.2266 2.2266 2.6091 2.6091 2.6091 2.6091 7.2623 7.2623 7.2623 7.2623 7.3767 7.3767 7.3767 7.3767 7.3985 7.3985 7.3985 7.3985 8.4386 8.4386 8.4386 8.4386 8.8028 8.8028 8.8028 8.8028 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 0.8259 0.8259 0.8259 0.8259 0.0011 0.0011 0.0011 0.0011 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 21475 PWs) bands (ev): -50.7181 -50.7181 -50.6882 -50.6882 -27.4759 -27.4759 -27.4377 -27.4377 -26.8662 -26.8662 -26.8322 -26.8322 -26.8226 -26.8226 -26.6134 -26.6134 -21.3255 -21.3255 -21.3241 -21.3241 -10.4490 -10.4490 -10.0429 -10.0429 -10.0291 -10.0291 -9.9147 -9.9147 -9.8853 -9.8853 -9.8525 -9.8525 -6.0191 -6.0191 -6.0054 -6.0054 -5.1650 -5.1650 -5.1445 -5.1445 -5.1341 -5.1341 -5.1185 -5.1185 0.1601 0.1601 0.2139 0.2139 0.6236 0.6236 0.9547 0.9547 1.0957 1.0957 1.1791 1.1791 1.2048 1.2048 1.2906 1.2906 1.4874 1.4874 1.6425 1.6425 1.6695 1.6695 1.7096 1.7096 1.7805 1.7805 1.8939 1.8939 2.0761 2.0761 2.3312 2.3312 2.6427 2.6427 2.6497 2.6497 6.0509 6.0509 7.2617 7.2617 7.3654 7.3654 7.5562 7.5562 7.5693 7.5693 8.3883 8.3883 8.4362 8.4362 8.7588 8.7588 8.8963 8.8963 8.9838 8.9838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8323 0.8323 0.0024 0.0024 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 0.2966 ( 21468 PWs) bands (ev): -50.7137 -50.7137 -50.6926 -50.6926 -27.4667 -27.4667 -27.4402 -27.4402 -26.8598 -26.8598 -26.8290 -26.8290 -26.8046 -26.8046 -26.6494 -26.6494 -21.3252 -21.3252 -21.3242 -21.3242 -10.3699 -10.3699 -10.0402 -10.0402 -10.0369 -10.0369 -9.9388 -9.9388 -9.9105 -9.9105 -9.8922 -9.8922 -6.0156 -6.0156 -6.0060 -6.0060 -5.1567 -5.1567 -5.1426 -5.1426 -5.1357 -5.1357 -5.1244 -5.1244 0.2558 0.2558 0.3796 0.3796 0.6594 0.6594 0.8836 0.8836 0.9223 0.9223 0.9918 0.9918 1.2108 1.2108 1.2838 1.2838 1.3034 1.3034 1.5035 1.5035 1.7669 1.7669 1.8484 1.8484 2.0005 2.0005 2.0687 2.0687 2.2372 2.2372 2.3404 2.3404 2.4886 2.4886 2.5498 2.5498 6.4476 6.4476 7.2706 7.2706 7.3568 7.3568 7.4544 7.4544 7.4804 7.4804 8.3357 8.3357 8.3839 8.3839 8.4776 8.4776 8.7858 8.7858 8.9301 8.9301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7210 0.7210 0.0045 0.0045 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 0.4330-0.5931 ( 21478 PWs) bands (ev): -50.7032 -50.7032 -50.7032 -50.7032 -27.4501 -27.4501 -27.4501 -27.4501 -26.8445 -26.8445 -26.8445 -26.8445 -26.7312 -26.7312 -26.7312 -26.7312 -21.3246 -21.3246 -21.3246 -21.3246 -10.1768 -10.1768 -10.1762 -10.1762 -10.0196 -10.0196 -10.0183 -10.0183 -9.9072 -9.9072 -9.9052 -9.9052 -6.0103 -6.0103 -6.0086 -6.0086 -5.1463 -5.1463 -5.1454 -5.1454 -5.1330 -5.1330 -5.1315 -5.1315 0.4450 0.4450 0.4499 0.4499 0.6831 0.6831 0.6855 0.6855 0.9398 0.9398 0.9750 0.9750 1.1509 1.1509 1.1744 1.1744 1.5159 1.5159 1.5182 1.5182 1.6006 1.6006 1.6273 1.6273 2.1825 2.1825 2.1928 2.1928 2.2977 2.2977 2.3343 2.3343 2.5025 2.5025 2.5280 2.5280 7.2839 7.2839 7.3032 7.3032 7.3462 7.3462 7.3504 7.3504 7.3894 7.3894 7.4022 7.4022 8.5265 8.5265 8.5271 8.5271 8.7019 8.7019 8.7028 8.7028 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 0.4932 0.4932 0.1900 0.1900 0.0098 0.0098 0.0073 0.0073 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2835 ev ! total energy = -557.92687131 Ry Harris-Foulkes estimate = -557.92687131 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -255.80240542 Ry hartree contribution = 155.02208403 Ry xc contribution = -132.76233987 Ry ewald contribution = -324.38286828 Ry smearing contrib. (-TS) = -0.00134177 Ry convergence has been achieved in 9 iterations Writing output data file RbTiCl3.save init_run : 2.24s CPU 2.40s WALL ( 1 calls) electrons : 79.08s CPU 79.92s WALL ( 1 calls) Called by init_run: wfcinit : 1.80s CPU 1.84s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 68.12s CPU 68.84s WALL ( 10 calls) sum_band : 9.56s CPU 9.64s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 1.41s CPU 1.44s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.24s WALL ( 252 calls) cegterg : 64.45s CPU 65.08s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.12s WALL ( 120 calls) addusdens : 0.66s CPU 0.67s WALL ( 10 calls) Called by *egterg: h_psi : 42.21s CPU 42.82s WALL ( 653 calls) s_psi : 3.24s CPU 3.20s WALL ( 653 calls) g_psi : 0.09s CPU 0.09s WALL ( 521 calls) cdiaghg : 12.08s CPU 12.11s WALL ( 629 calls) cegterg:over : 2.94s CPU 2.97s WALL ( 521 calls) cegterg:upda : 2.50s CPU 2.49s WALL ( 521 calls) cegterg:last : 1.08s CPU 1.08s WALL ( 132 calls) cdiaghg:chol : 0.56s CPU 0.57s WALL ( 629 calls) cdiaghg:inve : 0.34s CPU 0.38s WALL ( 629 calls) cdiaghg:para : 0.80s CPU 0.76s WALL ( 1258 calls) Called by h_psi: h_psi:vloc : 34.62s CPU 35.20s WALL ( 653 calls) h_psi:vnl : 7.44s CPU 7.48s WALL ( 653 calls) add_vuspsi : 3.90s CPU 3.90s WALL ( 653 calls) General routines calbec : 4.74s CPU 4.79s WALL ( 773 calls) fft : 0.08s CPU 0.10s WALL ( 192 calls) fftw : 39.39s CPU 39.89s WALL ( 162572 calls) Parallel routines fft_scatter : 22.38s CPU 22.89s WALL ( 162764 calls) PWSCF : 1m27.27s CPU 1m33.92s WALL This run was terminated on: 8:15:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=