Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:15: 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 Br.rel-pbe-n-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 64 64 17 2922 2922 411 Max 65 65 18 2927 2927 414 Sum 4615 4615 1261 210471 210471 29699 bravais-lattice index = 14 lattice parameter (alat) = 14.4677 a.u. unit-cell volume = 2177.6255 (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)= 14.467742 celldm(2)= 1.000000 celldm(3)= 0.830329 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 0.830329 ) 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 1.204342 ) 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 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Ti 12.00 47.86700 Ti( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 0.4151646 ) 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 ) ( 0.4151646 ) 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 ) ( 0.4151646 ) 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 ) ( 0.4151646 ) 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 ) ( 0.4151646 ) 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 ) ( 0.4151646 ) 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 ) ( 0.4151646 ) 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 ) ( 0.4151646 ) 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 ) ( 0.4151646 ) 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 ) ( 0.4151646 ) 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 ) ( 0.4151646 ) 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 ) ( 0.4151646 ) 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 0.3010854), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6021708), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.3010854), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.6021708), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.3010854), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.6021708), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.3010854), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.6021708), 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: 210471 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.15 Mb ( 752, 100) NL pseudopotentials 1.58 Mb ( 376, 276) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2924) G-vector shells 0.01 Mb ( 1382) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.59 Mb ( 752, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.84 Mb ( 276, 2, 100) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 83.69960, renormalised to 84.00000 Starting wfc are 68 randomized atomic wfcs + 32 random wfc total cpu time spent up to now is 4.0 secs per-process dynamical memory: 111.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.14E-04, avg # of iterations = 7.5 total cpu time spent up to now is 26.6 secs total energy = -489.47287468 Ry Harris-Foulkes estimate = -489.64211395 Ry estimated scf accuracy < 0.27110294 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 4.0 total cpu time spent up to now is 35.2 secs total energy = -489.50825004 Ry Harris-Foulkes estimate = -489.59874096 Ry estimated scf accuracy < 0.16360555 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 3.8 total cpu time spent up to now is 43.6 secs total energy = -489.53721701 Ry Harris-Foulkes estimate = -489.57669591 Ry estimated scf accuracy < 0.10532614 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 3.6 total cpu time spent up to now is 51.0 secs total energy = -489.55769679 Ry Harris-Foulkes estimate = -489.55912679 Ry estimated scf accuracy < 0.00466756 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 5.2 total cpu time spent up to now is 59.7 secs total energy = -489.55862441 Ry Harris-Foulkes estimate = -489.55863275 Ry estimated scf accuracy < 0.00021208 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 2.9 total cpu time spent up to now is 67.1 secs total energy = -489.55866146 Ry Harris-Foulkes estimate = -489.55868775 Ry estimated scf accuracy < 0.00008278 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-08, avg # of iterations = 1.9 total cpu time spent up to now is 73.3 secs total energy = -489.55867339 Ry Harris-Foulkes estimate = -489.55867327 Ry estimated scf accuracy < 0.00000070 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-10, avg # of iterations = 4.3 total cpu time spent up to now is 84.2 secs total energy = -489.55867416 Ry Harris-Foulkes estimate = -489.55867419 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 2.6 total cpu time spent up to now is 91.5 secs total energy = -489.55867419 Ry Harris-Foulkes estimate = -489.55867419 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 2.7 total cpu time spent up to now is 99.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26357 PWs) bands (ev): -50.9110 -50.9110 -50.8967 -50.8967 -27.6417 -27.6417 -27.6186 -27.6186 -27.0286 -27.0286 -27.0058 -27.0058 -26.9729 -26.9729 -26.8510 -26.8510 -14.7693 -14.7693 -14.7525 -14.7525 -9.9788 -9.9788 -9.5383 -9.5383 -9.5310 -9.5310 -9.5282 -9.5282 -9.4404 -9.4404 -9.4401 -9.4401 -3.6181 -3.6181 -3.5295 -3.5295 -2.2607 -2.2607 -2.2581 -2.2581 -2.1024 -2.1024 -2.0884 -2.0884 0.1624 0.1624 0.8272 0.8272 1.0181 1.0181 1.5094 1.5094 1.6021 1.6021 1.7159 1.7159 1.7591 1.7591 2.0037 2.0037 2.0927 2.0927 2.2449 2.2449 2.2989 2.2989 2.4150 2.4150 2.7079 2.7079 2.8561 2.8561 2.8763 2.8763 3.4281 3.4281 3.4566 3.4566 3.5360 3.5360 5.8894 5.8894 6.9097 6.9097 6.9364 6.9364 7.2950 7.2950 7.3001 7.3001 7.9603 7.9603 7.9718 7.9718 8.3597 8.3597 8.3735 8.3735 8.7433 8.7433 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 0.3011 ( 26344 PWs) bands (ev): -50.9089 -50.9089 -50.8988 -50.8988 -27.6372 -27.6372 -27.6209 -27.6209 -27.0252 -27.0252 -27.0091 -27.0091 -26.9564 -26.9564 -26.8701 -26.8701 -14.7660 -14.7660 -14.7541 -14.7541 -9.9223 -9.9223 -9.6120 -9.6120 -9.5168 -9.5168 -9.5144 -9.5144 -9.4526 -9.4526 -9.4521 -9.4521 -3.6058 -3.6058 -3.5463 -3.5463 -2.2558 -2.2558 -2.2206 -2.2206 -2.1430 -2.1430 -2.1206 -2.1206 0.3266 0.3266 0.6179 0.6179 1.3707 1.3707 1.4500 1.4500 1.5548 1.5548 1.5644 1.5644 1.7769 1.7769 1.9883 1.9883 1.9997 1.9997 2.3369 2.3369 2.3386 2.3386 2.6269 2.6269 2.6424 2.6424 2.9299 2.9299 2.9556 2.9556 3.2105 3.2105 3.4413 3.4413 3.4754 3.4754 6.2218 6.2218 6.9655 6.9655 6.9914 6.9914 7.2163 7.2163 7.2317 7.2317 7.9000 7.9000 8.1547 8.1547 8.1590 8.1590 8.5878 8.5878 8.6128 8.6128 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 0.9992 0.9992 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 0.0000-0.6022 ( 26338 PWs) bands (ev): -50.9038 -50.9038 -50.9038 -50.9038 -27.6280 -27.6280 -27.6280 -27.6280 -27.0172 -27.0172 -27.0172 -27.0172 -26.9146 -26.9146 -26.9146 -26.9146 -14.7592 -14.7592 -14.7592 -14.7592 -9.7757 -9.7757 -9.7757 -9.7757 -9.4837 -9.4837 -9.4837 -9.4837 -9.4824 -9.4824 -9.4824 -9.4824 -3.5786 -3.5786 -3.5786 -3.5786 -2.2171 -2.2171 -2.2171 -2.2171 -2.1686 -2.1686 -2.1686 -2.1686 0.5521 0.5521 0.5521 0.5521 1.4529 1.4529 1.4529 1.4529 1.5423 1.5423 1.5423 1.5423 1.8436 1.8436 1.8436 1.8436 2.1863 2.1863 2.1863 2.1863 2.2346 2.2346 2.2346 2.2346 3.0207 3.0207 3.0207 3.0207 3.2204 3.2204 3.2204 3.2204 3.3308 3.3308 3.3308 3.3308 6.9936 6.9936 6.9936 6.9936 7.0831 7.0831 7.0831 7.0831 7.1091 7.1091 7.1091 7.1091 8.3767 8.3767 8.3767 8.3767 8.3826 8.3826 8.3826 8.3826 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 0.9991 0.9991 0.9991 0.9991 0.5944 0.5944 0.5944 0.5944 0.1782 0.1782 0.1782 0.1782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 26290 PWs) bands (ev): -50.9110 -50.9110 -50.8967 -50.8967 -27.6417 -27.6417 -27.6186 -27.6186 -27.0286 -27.0286 -27.0058 -27.0058 -26.9729 -26.9729 -26.8510 -26.8510 -14.7666 -14.7666 -14.7541 -14.7541 -9.9562 -9.9562 -9.5755 -9.5755 -9.5347 -9.5347 -9.5293 -9.5293 -9.4421 -9.4421 -9.4372 -9.4372 -3.5889 -3.5889 -3.5250 -3.5250 -2.2235 -2.2235 -2.1874 -2.1874 -2.0978 -2.0978 -2.0760 -2.0760 0.3450 0.3450 0.7642 0.7642 1.1002 1.1002 1.4763 1.4763 1.5883 1.5883 1.7242 1.7242 1.7762 1.7762 1.9198 1.9198 2.1128 2.1128 2.2724 2.2724 2.2810 2.2810 2.3245 2.3245 2.5807 2.5807 2.6525 2.6525 2.7010 2.7010 3.1882 3.1882 3.3904 3.3904 3.4021 3.4021 5.9680 5.9680 6.9738 6.9738 7.0962 7.0962 7.3029 7.3029 7.3101 7.3101 8.0011 8.0011 8.0161 8.0161 8.3764 8.3764 8.3851 8.3851 8.7584 8.7584 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 0.9998 0.9998 0.3596 0.3596 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 0.3011 ( 26324 PWs) bands (ev): -50.9089 -50.9089 -50.8988 -50.8988 -27.6372 -27.6372 -27.6209 -27.6209 -27.0252 -27.0252 -27.0091 -27.0091 -26.9564 -26.9564 -26.8701 -26.8701 -14.7639 -14.7639 -14.7551 -14.7551 -9.8971 -9.8971 -9.5996 -9.5996 -9.5498 -9.5498 -9.5195 -9.5195 -9.4730 -9.4730 -9.4506 -9.4506 -3.5795 -3.5795 -3.5362 -3.5362 -2.2066 -2.2066 -2.1756 -2.1756 -2.1286 -2.1286 -2.0953 -2.0953 0.4755 0.4755 0.7124 0.7124 1.3144 1.3144 1.3977 1.3977 1.5228 1.5228 1.5763 1.5763 1.7756 1.7756 1.9656 1.9656 2.0001 2.0001 2.1512 2.1512 2.3331 2.3331 2.5053 2.5053 2.6963 2.6963 2.7852 2.7852 2.8233 2.8233 3.0482 3.0482 3.2878 3.2878 3.3499 3.3499 6.3121 6.3121 7.0096 7.0096 7.1093 7.1093 7.2166 7.2166 7.2393 7.2393 7.9428 7.9428 8.0171 8.0171 8.1761 8.1761 8.3860 8.3860 8.5754 8.5754 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 0.9969 0.9969 0.1761 0.1761 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 0.2887-0.6022 ( 26338 PWs) bands (ev): -50.9038 -50.9038 -50.9038 -50.9038 -27.6280 -27.6280 -27.6280 -27.6280 -27.0172 -27.0172 -27.0172 -27.0172 -26.9146 -26.9146 -26.9146 -26.9146 -14.7587 -14.7587 -14.7587 -14.7587 -9.7485 -9.7485 -9.7485 -9.7485 -9.5194 -9.5194 -9.5194 -9.5194 -9.4842 -9.4842 -9.4842 -9.4842 -3.5591 -3.5591 -3.5590 -3.5590 -2.1776 -2.1776 -2.1776 -2.1776 -2.1364 -2.1364 -2.1364 -2.1364 0.6823 0.6823 0.6823 0.6823 1.3308 1.3308 1.3308 1.3308 1.5405 1.5405 1.5405 1.5405 1.8603 1.8603 1.8603 1.8603 2.1294 2.1294 2.1294 2.1294 2.2339 2.2339 2.2339 2.2339 2.8581 2.8581 2.8581 2.8581 3.0629 3.0629 3.0629 3.0629 3.2436 3.2436 3.2436 3.2436 7.0487 7.0487 7.0487 7.0487 7.1092 7.1092 7.1092 7.1092 7.1465 7.1465 7.1465 7.1465 8.2244 8.2244 8.2244 8.2244 8.3817 8.3817 8.3817 8.3817 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 0.9485 0.9485 0.9485 0.9485 0.1768 0.1768 0.1768 0.1768 0.0137 0.0137 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 26316 PWs) bands (ev): -50.9110 -50.9110 -50.8967 -50.8967 -27.6417 -27.6417 -27.6186 -27.6186 -27.0286 -27.0286 -27.0058 -27.0058 -26.9729 -26.9729 -26.8510 -26.8510 -14.7625 -14.7625 -14.7571 -14.7571 -9.9284 -9.9284 -9.6216 -9.6216 -9.5394 -9.5394 -9.5206 -9.5206 -9.4487 -9.4487 -9.4345 -9.4345 -3.5522 -3.5522 -3.5284 -3.5284 -2.1756 -2.1756 -2.1177 -2.1177 -2.0917 -2.0917 -2.0683 -2.0683 0.5677 0.5677 0.7056 0.7056 1.3005 1.3005 1.3097 1.3097 1.6599 1.6599 1.7332 1.7332 1.7793 1.7793 1.8697 1.8697 2.0059 2.0059 2.1813 2.1813 2.2938 2.2938 2.3460 2.3460 2.3549 2.3549 2.4128 2.4128 2.5415 2.5415 3.0662 3.0662 3.2543 3.2543 3.3792 3.3792 6.0246 6.0246 7.0232 7.0232 7.2341 7.2341 7.3093 7.3093 7.3184 7.3184 8.0310 8.0310 8.0712 8.0712 8.1705 8.1705 8.3928 8.3928 8.7707 8.7707 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 0.9917 0.9917 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 0.3011 ( 26296 PWs) bands (ev): -50.9089 -50.9089 -50.8988 -50.8988 -27.6372 -27.6372 -27.6209 -27.6209 -27.0252 -27.0252 -27.0091 -27.0091 -26.9564 -26.9564 -26.8701 -26.8701 -14.7609 -14.7609 -14.7571 -14.7571 -9.8646 -9.8646 -9.6186 -9.6186 -9.5375 -9.5375 -9.5233 -9.5233 -9.5160 -9.5160 -9.4490 -9.4490 -3.5485 -3.5485 -3.5313 -3.5313 -2.1680 -2.1680 -2.1289 -2.1289 -2.0931 -2.0931 -2.0760 -2.0760 0.6438 0.6438 0.8458 0.8458 1.2265 1.2265 1.3449 1.3449 1.5288 1.5288 1.6536 1.6536 1.7995 1.7995 1.8401 1.8401 1.9204 1.9204 2.0389 2.0389 2.2975 2.2975 2.3247 2.3247 2.6483 2.6483 2.6677 2.6677 2.7390 2.7390 2.9262 2.9262 3.1576 3.1576 3.2859 3.2859 6.3849 6.3849 7.0433 7.0433 7.2035 7.2035 7.2169 7.2169 7.2490 7.2490 7.9144 7.9144 8.0013 8.0013 8.2002 8.2002 8.2476 8.2476 8.5729 8.5729 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 0.9647 0.9647 0.0002 0.0002 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 = 0.0000-0.5774-0.6022 ( 26276 PWs) bands (ev): -50.9038 -50.9038 -50.9038 -50.9038 -27.6280 -27.6280 -27.6280 -27.6280 -27.0172 -27.0172 -27.0172 -27.0172 -26.9146 -26.9146 -26.9146 -26.9146 -14.7582 -14.7582 -14.7582 -14.7582 -9.7087 -9.7087 -9.7087 -9.7087 -9.5684 -9.5684 -9.5684 -9.5684 -9.4853 -9.4853 -9.4853 -9.4853 -3.5397 -3.5397 -3.5397 -3.5397 -2.1512 -2.1512 -2.1512 -2.1512 -2.0875 -2.0875 -2.0875 -2.0875 0.8323 0.8323 0.8323 0.8323 1.2365 1.2365 1.2365 1.2365 1.5632 1.5632 1.5632 1.5632 1.7938 1.7938 1.7938 1.7938 2.0782 2.0782 2.0782 2.0782 2.2336 2.2336 2.2336 2.2336 2.6987 2.6987 2.6987 2.6987 2.8823 2.8823 2.8823 2.8823 3.2021 3.2021 3.2021 3.2021 7.0517 7.0517 7.0517 7.0517 7.1649 7.1649 7.1649 7.1649 7.2091 7.2091 7.2091 7.2091 8.0633 8.0633 8.0633 8.0633 8.3854 8.3854 8.3854 8.3854 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 0.9365 0.9365 0.9365 0.9365 0.0036 0.0036 0.0036 0.0036 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 26311 PWs) bands (ev): -50.9110 -50.9110 -50.8967 -50.8967 -27.6417 -27.6417 -27.6186 -27.6186 -27.0286 -27.0286 -27.0058 -27.0058 -26.9729 -26.9729 -26.8510 -26.8510 -14.7626 -14.7626 -14.7570 -14.7570 -9.9280 -9.9280 -9.6038 -9.6038 -9.5848 -9.5848 -9.4865 -9.4865 -9.4475 -9.4475 -9.4425 -9.4425 -3.5537 -3.5537 -3.5267 -3.5267 -2.1703 -2.1703 -2.1179 -2.1179 -2.1005 -2.1005 -2.0665 -2.0665 0.5963 0.5963 0.7034 0.7034 1.1872 1.1872 1.4882 1.4882 1.5181 1.5181 1.6734 1.6734 1.7929 1.7929 1.8827 1.8827 2.0125 2.0125 2.2427 2.2427 2.3038 2.3038 2.3476 2.3476 2.3568 2.3568 2.5076 2.5076 2.5692 2.5692 2.9707 2.9707 3.2459 3.2459 3.3439 3.3439 6.0359 6.0359 7.0781 7.0781 7.1873 7.1873 7.3091 7.3091 7.3180 7.3180 8.0419 8.0419 8.0556 8.0556 8.3080 8.3080 8.3845 8.3845 8.5584 8.5584 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 0.6801 0.6801 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3011 ( 26309 PWs) bands (ev): -50.9089 -50.9089 -50.8988 -50.8988 -27.6372 -27.6372 -27.6209 -27.6209 -27.0252 -27.0252 -27.0091 -27.0091 -26.9564 -26.9564 -26.8701 -26.8701 -14.7610 -14.7610 -14.7571 -14.7571 -9.8641 -9.8641 -9.5951 -9.5951 -9.5898 -9.5898 -9.5177 -9.5177 -9.4827 -9.4827 -9.4595 -9.4595 -3.5491 -3.5491 -3.5304 -3.5304 -2.1587 -2.1587 -2.1232 -2.1232 -2.1074 -2.1074 -2.0791 -2.0791 0.6795 0.6795 0.8389 0.8389 1.2001 1.2001 1.3812 1.3812 1.4874 1.4874 1.5533 1.5533 1.7582 1.7582 1.9009 1.9009 1.9385 1.9385 2.1207 2.1207 2.3144 2.3144 2.3769 2.3769 2.5882 2.5882 2.6486 2.6486 2.7757 2.7757 2.9794 2.9794 3.1316 3.1316 3.2012 3.2012 6.3970 6.3970 7.0795 7.0795 7.1675 7.1675 7.2230 7.2230 7.2450 7.2450 7.9737 7.9737 7.9961 7.9961 8.0846 8.0846 8.3701 8.3701 8.4940 8.4940 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 0.6561 0.6561 0.0030 0.0030 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 = 0.2500 0.4330-0.6022 ( 26340 PWs) bands (ev): -50.9038 -50.9038 -50.9038 -50.9038 -27.6280 -27.6280 -27.6280 -27.6280 -27.0172 -27.0172 -27.0172 -27.0172 -26.9146 -26.9146 -26.9146 -26.9146 -14.7582 -14.7582 -14.7582 -14.7582 -9.7074 -9.7074 -9.7071 -9.7071 -9.5729 -9.5729 -9.5722 -9.5721 -9.4832 -9.4832 -9.4821 -9.4821 -3.5410 -3.5410 -3.5379 -3.5379 -2.1466 -2.1466 -2.1356 -2.1356 -2.1012 -2.1012 -2.0969 -2.0969 0.8424 0.8424 0.8718 0.8718 1.2298 1.2298 1.2309 1.2309 1.4226 1.4226 1.5845 1.5845 1.7423 1.7423 1.8927 1.8927 2.0670 2.0670 2.1324 2.1324 2.1958 2.1958 2.2967 2.2967 2.6743 2.6743 2.7485 2.7485 2.8897 2.8897 2.9472 2.9472 3.0936 3.0936 3.1667 3.1667 7.0641 7.0641 7.0896 7.0896 7.1445 7.1445 7.1509 7.1509 7.1927 7.1927 7.2101 7.2101 8.1450 8.1450 8.1475 8.1475 8.2938 8.2938 8.3018 8.3018 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 0.8559 0.8559 0.4772 0.4772 0.0159 0.0159 0.0099 0.0099 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0883 ev ! total energy = -489.55867420 Ry Harris-Foulkes estimate = -489.55867420 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -238.85484876 Ry hartree contribution = 145.10973516 Ry xc contribution = -93.67173134 Ry ewald contribution = -302.14048864 Ry smearing contrib. (-TS) = -0.00134062 Ry convergence has been achieved in 10 iterations Writing output data file CsTiBr3.save init_run : 2.49s CPU 2.63s WALL ( 1 calls) electrons : 94.30s CPU 95.21s WALL ( 1 calls) Called by init_run: wfcinit : 1.99s CPU 2.04s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 82.51s CPU 83.27s WALL ( 11 calls) sum_band : 9.57s CPU 9.70s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 2.22s CPU 2.22s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.31s WALL ( 276 calls) cegterg : 76.61s CPU 77.29s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.13s CPU 0.15s WALL ( 132 calls) addusdens : 0.11s CPU 0.10s WALL ( 11 calls) Called by *egterg: h_psi : 51.70s CPU 52.28s WALL ( 706 calls) s_psi : 2.24s CPU 2.25s WALL ( 706 calls) g_psi : 0.09s CPU 0.11s WALL ( 562 calls) cdiaghg : 13.19s CPU 13.18s WALL ( 682 calls) cegterg:over : 3.91s CPU 3.94s WALL ( 562 calls) cegterg:upda : 3.33s CPU 3.38s WALL ( 562 calls) cegterg:last : 1.39s CPU 1.42s WALL ( 144 calls) cdiaghg:chol : 0.62s CPU 0.61s WALL ( 682 calls) cdiaghg:inve : 0.40s CPU 0.42s WALL ( 682 calls) cdiaghg:para : 0.86s CPU 0.84s WALL ( 1364 calls) Called by h_psi: h_psi:vloc : 43.80s CPU 44.32s WALL ( 706 calls) h_psi:vnl : 7.75s CPU 7.80s WALL ( 706 calls) add_vuspsi : 4.16s CPU 4.18s WALL ( 706 calls) General routines calbec : 4.80s CPU 4.82s WALL ( 838 calls) fft : 0.11s CPU 0.14s WALL ( 211 calls) fftw : 49.19s CPU 49.89s WALL ( 177100 calls) Parallel routines fft_scatter : 24.30s CPU 24.63s WALL ( 177311 calls) PWSCF : 1m42.48s CPU 1m47.57s WALL This run was terminated on: 4:16:50 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=