Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:15: 3 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized 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 126 62 17 8150 2822 397 Max 127 63 18 8153 2851 403 Sum 9109 4507 1225 586849 204567 28847 bravais-lattice index = 14 lattice parameter (alat) = 14.3052 a.u. unit-cell volume = 2116.5863 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 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)= 14.305226 celldm(2)= 1.000000 celldm(3)= 0.834875 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 0.834875 ) 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 1.197785 ) PseudoPot. # 1 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 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. # 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 V 13.00 50.94150 V( 1.00) Br 7.00 79.90400 Br( 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 ) ( -0.4174373 ) 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 ) ( 0.4174373 ) 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 ) ( -0.4174373 ) 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 ) ( -0.4174373 ) 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 ) ( 0.4174373 ) 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 ) ( 0.4174373 ) 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 ) ( 0.4174373 ) 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 ) ( -0.4174373 ) 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 ) ( 0.4174373 ) 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 ) ( 0.4174373 ) 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 ) ( -0.4174373 ) 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 ) ( -0.4174373 ) 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 0.2994462), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5988924), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2994462), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5988924), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2994462), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5988924), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2994462), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5988924), 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: 586849 G-vectors FFT dimensions: ( 120, 120, 100) Smooth grid: 204567 G-vectors FFT dimensions: ( 81, 81, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.14 Mb ( 720, 104) NL pseudopotentials 1.52 Mb ( 360, 276) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 8152) G-vector shells 0.03 Mb ( 3868) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.57 Mb ( 720, 416) Each subspace H/S matrix 0.07 Mb ( 69, 69) Each matrix 0.88 Mb ( 276, 2, 104) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 85.92166, renormalised to 86.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 149.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.83E-04, avg # of iterations = 3.0 total cpu time spent up to now is 22.1 secs total energy = -549.42905205 Ry Harris-Foulkes estimate = -549.75697478 Ry estimated scf accuracy < 0.44487923 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-04, avg # of iterations = 6.6 total cpu time spent up to now is 35.0 secs total energy = -548.88735751 Ry Harris-Foulkes estimate = -550.13665605 Ry estimated scf accuracy < 4.73749499 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-04, avg # of iterations = 5.2 total cpu time spent up to now is 46.9 secs total energy = -549.63579422 Ry Harris-Foulkes estimate = -549.68307431 Ry estimated scf accuracy < 0.19104706 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 3.0 total cpu time spent up to now is 54.5 secs total energy = -549.65594066 Ry Harris-Foulkes estimate = -549.66067204 Ry estimated scf accuracy < 0.02062237 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 2.8 total cpu time spent up to now is 62.1 secs total energy = -549.65791959 Ry Harris-Foulkes estimate = -549.65861020 Ry estimated scf accuracy < 0.00261174 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-06, avg # of iterations = 4.7 total cpu time spent up to now is 71.5 secs total energy = -549.65844085 Ry Harris-Foulkes estimate = -549.65852623 Ry estimated scf accuracy < 0.00071220 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-07, avg # of iterations = 2.3 total cpu time spent up to now is 78.7 secs total energy = -549.65850128 Ry Harris-Foulkes estimate = -549.65852244 Ry estimated scf accuracy < 0.00005023 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-08, avg # of iterations = 3.8 total cpu time spent up to now is 88.0 secs total energy = -549.65851373 Ry Harris-Foulkes estimate = -549.65851439 Ry estimated scf accuracy < 0.00000255 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-09, avg # of iterations = 3.8 total cpu time spent up to now is 97.6 secs total energy = -549.65851448 Ry Harris-Foulkes estimate = -549.65851455 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-10, avg # of iterations = 3.8 total cpu time spent up to now is 107.2 secs total energy = -549.65851455 Ry Harris-Foulkes estimate = -549.65851456 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 3.1 total cpu time spent up to now is 116.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25601 PWs) bands (ev): -57.8747 -57.8747 -57.8666 -57.8666 -32.3155 -32.3155 -32.2907 -32.2907 -31.5127 -31.5127 -31.4813 -31.4813 -31.4682 -31.4682 -31.4478 -31.4478 -14.5793 -14.5793 -14.5598 -14.5598 -9.9148 -9.9148 -9.4309 -9.4309 -9.4062 -9.4062 -9.4035 -9.4035 -9.2864 -9.2864 -9.2862 -9.2862 -3.4417 -3.4417 -3.3424 -3.3424 -2.0981 -2.0981 -2.0930 -2.0930 -1.9219 -1.9219 -1.9029 -1.9029 0.1350 0.1350 0.8227 0.8227 1.0229 1.0229 1.6139 1.6139 1.7004 1.7004 1.8056 1.8056 1.8407 1.8407 2.1106 2.1106 2.2098 2.2098 2.3669 2.3669 2.4163 2.4163 2.5859 2.5859 2.8793 2.8793 3.0529 3.0529 3.0846 3.0846 3.6423 3.6423 3.6734 3.6734 3.7544 3.7544 5.6708 5.6708 6.7023 6.7023 6.7353 6.7353 6.8358 6.8358 6.8368 6.8368 7.6387 7.6387 7.6605 7.6605 7.7980 7.7980 8.4016 8.4016 8.4349 8.4349 8.6242 8.6242 9.7997 9.7997 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 0.9986 0.9986 0.3124 0.3124 0.2975 0.2975 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 0.2994 ( 25582 PWs) bands (ev): -57.8735 -57.8735 -57.8678 -57.8678 -32.3115 -32.3115 -32.2939 -32.2939 -31.5037 -31.5037 -31.4794 -31.4794 -31.4701 -31.4701 -31.4578 -31.4578 -14.5755 -14.5755 -14.5618 -14.5618 -9.8531 -9.8531 -9.5123 -9.5123 -9.3878 -9.3878 -9.3855 -9.3855 -9.3030 -9.3030 -9.3025 -9.3025 -3.4284 -3.4284 -3.3618 -3.3618 -2.0923 -2.0923 -2.0526 -2.0526 -1.9664 -1.9664 -1.9425 -1.9425 0.3056 0.3056 0.6111 0.6111 1.4007 1.4007 1.5508 1.5508 1.6389 1.6389 1.6749 1.6749 1.8858 1.8858 2.0795 2.0795 2.0973 2.0973 2.4538 2.4538 2.4611 2.4611 2.7839 2.7839 2.8238 2.8238 3.1127 3.1127 3.1541 3.1541 3.4189 3.4189 3.6550 3.6550 3.6956 3.6956 5.9918 5.9918 6.7254 6.7254 6.7578 6.7578 6.8108 6.8108 6.8275 6.8275 7.4297 7.4297 7.8007 7.8007 7.8108 7.8108 8.2523 8.2523 8.2787 8.2787 9.3110 9.3110 9.5044 9.5044 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 0.9993 0.9993 0.9930 0.9930 0.7403 0.7403 0.4549 0.4549 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 0.0000-0.5989 ( 25546 PWs) bands (ev): -57.8707 -57.8707 -57.8707 -57.8707 -32.3023 -32.3023 -32.3023 -32.3023 -31.4813 -31.4813 -31.4813 -31.4813 -31.4747 -31.4747 -31.4747 -31.4747 -14.5678 -14.5678 -14.5678 -14.5678 -9.6924 -9.6924 -9.6924 -9.6924 -9.3445 -9.3445 -9.3445 -9.3445 -9.3432 -9.3432 -9.3432 -9.3432 -3.3986 -3.3986 -3.3986 -3.3986 -2.0485 -2.0485 -2.0485 -2.0485 -1.9981 -1.9981 -1.9981 -1.9981 0.5422 0.5422 0.5422 0.5422 1.5583 1.5583 1.5583 1.5583 1.6408 1.6408 1.6408 1.6408 1.9254 1.9254 1.9254 1.9254 2.2913 2.2913 2.2913 2.2913 2.3367 2.3367 2.3367 2.3367 3.2252 3.2252 3.2252 3.2252 3.4250 3.4250 3.4250 3.4250 3.5410 3.5410 3.5410 3.5410 6.6752 6.6752 6.6752 6.6752 6.7634 6.7634 6.7634 6.7634 6.7975 6.7975 6.7975 6.7975 8.0305 8.0305 8.0305 8.0305 8.0364 8.0364 8.0364 8.0364 9.6470 9.6470 9.6471 9.6480 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 0.9893 0.9893 0.9893 0.9893 0.8833 0.8833 0.8833 0.8833 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 ( 25583 PWs) bands (ev): -57.8747 -57.8747 -57.8666 -57.8666 -32.3155 -32.3155 -32.2907 -32.2907 -31.5127 -31.5127 -31.4813 -31.4813 -31.4682 -31.4682 -31.4478 -31.4478 -14.5761 -14.5761 -14.5617 -14.5617 -9.8956 -9.8956 -9.4499 -9.4499 -9.4103 -9.4103 -9.4066 -9.4066 -9.3041 -9.3041 -9.2833 -9.2833 -3.4080 -3.4080 -3.3369 -3.3369 -2.0535 -2.0535 -2.0138 -2.0138 -1.9133 -1.9133 -1.8908 -1.8908 0.3173 0.3173 0.7538 0.7538 1.1325 1.1325 1.5505 1.5505 1.6855 1.6855 1.8015 1.8015 1.8564 1.8564 2.0314 2.0314 2.2297 2.2297 2.3997 2.3997 2.4205 2.4205 2.4432 2.4432 2.7429 2.7429 2.8492 2.8492 2.8961 2.8961 3.3963 3.3963 3.6024 3.6024 3.6210 3.6210 5.7429 5.7429 6.7469 6.7469 6.8397 6.8397 6.8472 6.8472 6.8657 6.8657 7.6714 7.6714 7.6957 7.6957 7.8038 7.8038 8.0976 8.0976 8.4170 8.4170 9.2522 9.2522 10.3063 10.3064 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 0.9968 0.9968 0.2540 0.2540 0.1646 0.1646 0.0482 0.0482 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 0.2994 ( 25570 PWs) bands (ev): -57.8735 -57.8735 -57.8678 -57.8678 -32.3115 -32.3115 -32.2939 -32.2939 -31.5037 -31.5037 -31.4794 -31.4794 -31.4701 -31.4701 -31.4578 -31.4578 -14.5731 -14.5731 -14.5629 -14.5629 -9.8307 -9.8307 -9.4919 -9.4919 -9.4222 -9.4222 -9.3909 -9.3909 -9.3309 -9.3309 -9.3011 -9.3011 -3.3979 -3.3979 -3.3498 -3.3498 -2.0357 -2.0357 -2.0001 -2.0001 -1.9505 -1.9505 -1.9107 -1.9107 0.4506 0.4506 0.7097 0.7097 1.3771 1.3771 1.4556 1.4556 1.6183 1.6183 1.6574 1.6574 1.8811 1.8811 2.0537 2.0537 2.0953 2.0953 2.2865 2.2865 2.4605 2.4605 2.6684 2.6684 2.8497 2.8497 2.9727 2.9727 2.9982 2.9982 3.2417 3.2417 3.4983 3.4983 3.5592 3.5592 6.0768 6.0768 6.7564 6.7564 6.8128 6.8128 6.8353 6.8353 6.8536 6.8536 7.4604 7.4604 7.6866 7.6866 7.8209 7.8209 8.0707 8.0707 8.2462 8.2462 9.7665 9.7665 9.8915 9.8915 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 0.9936 0.9936 0.7115 0.7115 0.3201 0.3201 0.1092 0.1092 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 0.2887-0.5989 ( 25576 PWs) bands (ev): -57.8707 -57.8707 -57.8707 -57.8707 -32.3023 -32.3023 -32.3023 -32.3023 -31.4813 -31.4813 -31.4813 -31.4813 -31.4747 -31.4747 -31.4747 -31.4747 -14.5671 -14.5671 -14.5671 -14.5671 -9.6658 -9.6658 -9.6658 -9.6658 -9.3816 -9.3816 -9.3816 -9.3816 -9.3452 -9.3452 -9.3452 -9.3452 -3.3755 -3.3755 -3.3755 -3.3755 -2.0040 -2.0040 -2.0040 -2.0040 -1.9578 -1.9578 -1.9578 -1.9578 0.6686 0.6686 0.6686 0.6686 1.4209 1.4209 1.4209 1.4209 1.6347 1.6347 1.6347 1.6347 1.9602 1.9602 1.9602 1.9602 2.2267 2.2267 2.2267 2.2267 2.3310 2.3310 2.3310 2.3310 3.0554 3.0554 3.0554 3.0554 3.2586 3.2586 3.2586 3.2586 3.4423 3.4423 3.4423 3.4423 6.7264 6.7264 6.7264 6.7264 6.7843 6.7843 6.7843 6.7843 6.8311 6.8311 6.8311 6.8311 7.8828 7.8828 7.8828 7.8828 8.0255 8.0255 8.0255 8.0255 9.9368 9.9368 9.9368 9.9368 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 0.9993 0.9993 0.9993 0.9993 0.9524 0.9524 0.9524 0.9524 0.3905 0.3905 0.3905 0.3905 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 ( 25540 PWs) bands (ev): -57.8747 -57.8747 -57.8666 -57.8666 -32.3155 -32.3155 -32.2907 -32.2907 -31.5127 -31.5127 -31.4813 -31.4813 -31.4682 -31.4682 -31.4478 -31.4478 -14.5713 -14.5713 -14.5650 -14.5650 -9.8729 -9.8729 -9.4922 -9.4922 -9.4154 -9.4154 -9.3637 -9.3637 -9.3470 -9.3470 -9.2805 -9.2805 -3.3658 -3.3658 -3.3403 -3.3403 -1.9980 -1.9980 -1.9352 -1.9352 -1.9035 -1.9035 -1.8816 -1.8816 0.5386 0.5386 0.6886 0.6886 1.3553 1.3553 1.3637 1.3637 1.7363 1.7363 1.8190 1.8190 1.8489 1.8489 2.0288 2.0288 2.0741 2.0741 2.3033 2.3033 2.4204 2.4204 2.4729 2.4729 2.5258 2.5258 2.5833 2.5833 2.7269 2.7269 3.2725 3.2725 3.4724 3.4724 3.5907 3.5907 5.7927 5.7927 6.7769 6.7769 6.8498 6.8498 6.8563 6.8563 6.9715 6.9715 7.6934 7.6934 7.7384 7.7384 7.8093 7.8093 7.8936 7.8936 8.4245 8.4245 10.1847 10.1848 10.3124 10.3125 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 0.9719 0.9719 0.1402 0.1402 0.0916 0.0916 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 0.2994 ( 25586 PWs) bands (ev): -57.8735 -57.8735 -57.8678 -57.8678 -32.3115 -32.3115 -32.2939 -32.2939 -31.5037 -31.5037 -31.4794 -31.4794 -31.4701 -31.4701 -31.4578 -31.4578 -14.5696 -14.5696 -14.5651 -14.5651 -9.8033 -9.8033 -9.4910 -9.4910 -9.4169 -9.4169 -9.3950 -9.3950 -9.3852 -9.3852 -9.2995 -9.2995 -3.3620 -3.3620 -3.3436 -3.3436 -1.9909 -1.9909 -1.9487 -1.9487 -1.9048 -1.9048 -1.8876 -1.8876 0.6169 0.6169 0.8377 0.8377 1.2800 1.2800 1.4033 1.4033 1.6209 1.6209 1.7206 1.7206 1.9045 1.9045 1.9365 1.9365 2.0453 2.0453 2.1346 2.1346 2.4474 2.4474 2.4626 2.4626 2.8292 2.8292 2.8467 2.8467 2.8889 2.8889 3.0958 3.0958 3.3659 3.3659 3.4878 3.4878 6.1442 6.1442 6.7760 6.7760 6.8143 6.8143 6.8449 6.8449 6.9336 6.9336 7.4966 7.4966 7.5896 7.5896 7.8386 7.8386 7.9351 7.9351 8.2395 8.2395 10.1848 10.1848 10.2827 10.2827 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 0.9735 0.9735 0.6884 0.6884 0.1892 0.1892 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5989 ( 25600 PWs) bands (ev): -57.8707 -57.8707 -57.8707 -57.8707 -32.3023 -32.3023 -32.3023 -32.3023 -31.4813 -31.4813 -31.4813 -31.4813 -31.4747 -31.4747 -31.4747 -31.4747 -14.5665 -14.5665 -14.5665 -14.5665 -9.6298 -9.6298 -9.6298 -9.6298 -9.4287 -9.4287 -9.4287 -9.4287 -9.3466 -9.3466 -9.3466 -9.3466 -3.3527 -3.3527 -3.3527 -3.3527 -1.9736 -1.9736 -1.9736 -1.9736 -1.8987 -1.8987 -1.8987 -1.8987 0.8130 0.8130 0.8130 0.8130 1.3082 1.3082 1.3082 1.3082 1.6532 1.6532 1.6532 1.6532 1.9239 1.9239 1.9239 1.9239 2.1549 2.1549 2.1549 2.1549 2.3323 2.3323 2.3323 2.3323 2.8829 2.8829 2.8829 2.8829 3.0711 3.0711 3.0711 3.0711 3.3949 3.3949 3.3949 3.3949 6.7322 6.7322 6.7322 6.7322 6.8369 6.8369 6.8369 6.8369 6.8787 6.8787 6.8787 6.8787 7.7337 7.7337 7.7337 7.7337 8.0206 8.0206 8.0206 8.0206 10.4388 10.4388 10.4388 10.4388 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 0.9989 0.9989 0.9989 0.9989 0.2959 0.2959 0.2959 0.2959 0.0191 0.0191 0.0191 0.0191 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 ( 25536 PWs) bands (ev): -57.8747 -57.8747 -57.8666 -57.8666 -32.3155 -32.3155 -32.2907 -32.2907 -31.5127 -31.5127 -31.4813 -31.4813 -31.4682 -31.4682 -31.4478 -31.4478 -14.5714 -14.5714 -14.5650 -14.5650 -9.8725 -9.8725 -9.4740 -9.4740 -9.4532 -9.4532 -9.3587 -9.3587 -9.3187 -9.3187 -9.2946 -9.2946 -3.3678 -3.3678 -3.3381 -3.3381 -1.9929 -1.9929 -1.9341 -1.9341 -1.9146 -1.9146 -1.8790 -1.8790 0.5598 0.5598 0.6864 0.6864 1.2633 1.2633 1.5186 1.5186 1.6186 1.6186 1.7483 1.7483 1.8680 1.8680 1.9886 1.9886 2.1364 2.1364 2.3566 2.3566 2.4278 2.4278 2.4690 2.4690 2.5369 2.5369 2.6783 2.6783 2.7533 2.7533 3.1714 3.1714 3.4640 3.4640 3.5540 3.5540 5.8034 5.8034 6.8216 6.8216 6.8542 6.8542 6.8561 6.8561 6.9299 6.9299 7.7040 7.7040 7.7258 7.7258 7.8057 7.8057 8.0183 8.0183 8.2544 8.2544 9.9836 9.9836 10.1827 10.1827 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 0.5633 0.5633 0.1050 0.1050 0.0931 0.0931 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2994 ( 25570 PWs) bands (ev): -57.8735 -57.8735 -57.8678 -57.8678 -32.3115 -32.3115 -32.2939 -32.2939 -31.5037 -31.5037 -31.4794 -31.4794 -31.4701 -31.4701 -31.4578 -31.4578 -14.5696 -14.5696 -14.5651 -14.5651 -9.8028 -9.8028 -9.4641 -9.4641 -9.4614 -9.4614 -9.4114 -9.4114 -9.3400 -9.3400 -9.3113 -9.3113 -3.3629 -3.3629 -3.3423 -3.3423 -1.9809 -1.9809 -1.9416 -1.9416 -1.9219 -1.9219 -1.8908 -1.8908 0.6439 0.6439 0.8334 0.8334 1.2736 1.2736 1.4403 1.4403 1.5825 1.5825 1.6121 1.6121 1.8512 1.8512 1.9984 1.9984 2.0477 2.0477 2.2407 2.2407 2.4462 2.4462 2.5217 2.5217 2.7696 2.7696 2.8295 2.8295 2.9241 2.9241 3.1591 3.1591 3.3356 3.3356 3.3983 3.3983 6.1555 6.1555 6.7992 6.7992 6.8259 6.8259 6.8427 6.8427 6.9018 6.9018 7.4958 7.4958 7.6431 7.6431 7.7471 7.7471 8.0370 8.0370 8.1624 8.1624 10.2749 10.2749 10.3045 10.3045 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 0.8697 0.8697 0.4844 0.4844 0.2146 0.2146 0.0036 0.0036 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 0.4330-0.5989 ( 25588 PWs) bands (ev): -57.8707 -57.8707 -57.8707 -57.8707 -32.3023 -32.3023 -32.3023 -32.3023 -31.4813 -31.4813 -31.4813 -31.4813 -31.4747 -31.4747 -31.4747 -31.4747 -14.5665 -14.5665 -14.5665 -14.5665 -9.6289 -9.6289 -9.6285 -9.6285 -9.4334 -9.4334 -9.4327 -9.4327 -9.3439 -9.3439 -9.3428 -9.3428 -3.3544 -3.3544 -3.3503 -3.3503 -1.9679 -1.9679 -1.9563 -1.9563 -1.9134 -1.9133 -1.9107 -1.9107 0.8180 0.8180 0.8451 0.8451 1.3134 1.3134 1.3184 1.3184 1.5070 1.5070 1.6604 1.6604 1.8844 1.8844 2.0194 2.0194 2.1407 2.1407 2.2070 2.2070 2.2932 2.2932 2.3916 2.3916 2.8642 2.8642 2.9395 2.9395 3.0878 3.0878 3.1409 3.1409 3.2726 3.2726 3.3498 3.3498 6.7498 6.7498 6.7775 6.7775 6.8125 6.8125 6.8145 6.8145 6.8599 6.8599 6.8820 6.8820 7.8058 7.8058 7.8085 7.8085 7.9408 7.9408 7.9472 7.9472 10.4365 10.4365 10.4591 10.4592 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 0.9961 0.9961 0.9705 0.9705 0.7166 0.7166 0.6850 0.6850 0.0719 0.0719 0.0150 0.0150 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 6.8251 ev ! total energy = -549.65851455 Ry Harris-Foulkes estimate = -549.65851455 Ry estimated scf accuracy < 3.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -313.91780722 Ry hartree contribution = 184.67660492 Ry xc contribution = -105.59238258 Ry ewald contribution = -314.82200048 Ry smearing contrib. (-TS) = -0.00292919 Ry convergence has been achieved in 11 iterations Writing output data file CsVBr3.save init_run : 3.43s CPU 3.67s WALL ( 1 calls) electrons : 106.86s CPU 110.18s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 2.23s WALL ( 1 calls) potinit : 0.14s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 89.31s CPU 90.26s WALL ( 12 calls) sum_band : 13.53s CPU 14.44s WALL ( 12 calls) v_of_rho : 0.32s CPU 0.35s WALL ( 12 calls) v_h : 0.03s CPU 0.03s WALL ( 12 calls) v_xc : 0.29s CPU 0.32s WALL ( 12 calls) newd : 3.56s CPU 4.53s WALL ( 12 calls) mix_rho : 0.22s CPU 0.23s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.32s WALL ( 300 calls) cegterg : 84.30s CPU 85.14s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.51s WALL ( 144 calls) addusdens : 1.22s CPU 2.00s WALL ( 12 calls) Called by *egterg: h_psi : 56.68s CPU 57.38s WALL ( 701 calls) s_psi : 2.67s CPU 2.78s WALL ( 701 calls) g_psi : 0.11s CPU 0.12s WALL ( 545 calls) cdiaghg : 14.88s CPU 14.95s WALL ( 677 calls) cegterg:over : 4.36s CPU 4.30s WALL ( 545 calls) cegterg:upda : 3.45s CPU 3.55s WALL ( 545 calls) cegterg:last : 1.22s CPU 1.22s WALL ( 144 calls) cdiaghg:chol : 0.64s CPU 0.68s WALL ( 677 calls) cdiaghg:inve : 0.49s CPU 0.48s WALL ( 677 calls) cdiaghg:para : 0.96s CPU 0.99s WALL ( 1354 calls) Called by h_psi: h_psi:vloc : 48.03s CPU 48.80s WALL ( 701 calls) h_psi:vnl : 8.40s CPU 8.36s WALL ( 701 calls) add_vuspsi : 4.46s CPU 4.42s WALL ( 701 calls) General routines calbec : 5.36s CPU 5.32s WALL ( 845 calls) fft : 0.82s CPU 0.88s WALL ( 366 calls) ffts : 0.04s CPU 0.06s WALL ( 96 calls) fftw : 52.77s CPU 53.47s WALL ( 193628 calls) interpolate : 0.27s CPU 0.28s WALL ( 96 calls) Parallel routines fft_scatter : 28.14s CPU 28.51s WALL ( 194090 calls) PWSCF : 1m57.01s CPU 2m 2.84s WALL This run was terminated on: 4:17: 6 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=