Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2:24:13 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 61 61 16 2791 2791 392 Max 62 62 17 2798 2798 397 Sum 4429 4429 1201 201139 201139 28403 bravais-lattice index = 14 lattice parameter (alat) = 14.1918 a.u. unit-cell volume = 2081.5189 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 14.191842 celldm(2)= 1.000000 celldm(3)= 0.840879 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 0.840879 ) 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 1.189232 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Fe 8.00 55.84500 Fe( 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 ) ( 0.4204394 ) 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 ) ( 0.4204394 ) 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 ) ( 0.4204394 ) 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 ) ( 0.4204394 ) 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 ) ( 0.4204394 ) 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 ) ( 0.4204394 ) 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 ) ( 0.4204394 ) 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 ) ( 0.4204394 ) 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 ) ( 0.4204394 ) 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 ) ( 0.4204394 ) 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 ) ( 0.4204394 ) 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 ) ( 0.4204394 ) 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 0.2973080), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5946160), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2973080), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5946160), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2973080), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5946160), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2973080), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5946160), 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: 201139 G-vectors FFT dimensions: ( 81, 81, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.99 Mb ( 708, 92) NL pseudopotentials 1.49 Mb ( 354, 276) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2798) G-vector shells 0.01 Mb ( 1319) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.98 Mb ( 708, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.77 Mb ( 276, 2, 92) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 75.92241, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 110.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 4.7 total cpu time spent up to now is 18.4 secs total energy = -380.76300462 Ry Harris-Foulkes estimate = -380.88609564 Ry estimated scf accuracy < 0.30554477 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 4.5 total cpu time spent up to now is 26.5 secs total energy = -380.63951267 Ry Harris-Foulkes estimate = -380.89295458 Ry estimated scf accuracy < 0.59337063 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 3.2 total cpu time spent up to now is 33.9 secs total energy = -380.65103809 Ry Harris-Foulkes estimate = -380.94566960 Ry estimated scf accuracy < 1.59270332 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 2.1 total cpu time spent up to now is 39.6 secs total energy = -380.81772683 Ry Harris-Foulkes estimate = -380.83354880 Ry estimated scf accuracy < 0.07714752 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 45.1 secs total energy = -380.82191993 Ry Harris-Foulkes estimate = -380.82417146 Ry estimated scf accuracy < 0.01654203 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-05, avg # of iterations = 5.2 total cpu time spent up to now is 51.9 secs total energy = -380.82270630 Ry Harris-Foulkes estimate = -380.82335439 Ry estimated scf accuracy < 0.00354015 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-06, avg # of iterations = 3.0 total cpu time spent up to now is 57.8 secs total energy = -380.82296123 Ry Harris-Foulkes estimate = -380.82299521 Ry estimated scf accuracy < 0.00020829 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 4.8 total cpu time spent up to now is 64.7 secs total energy = -380.82299166 Ry Harris-Foulkes estimate = -380.82299264 Ry estimated scf accuracy < 0.00000468 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-09, avg # of iterations = 5.0 total cpu time spent up to now is 73.6 secs total energy = -380.82299437 Ry Harris-Foulkes estimate = -380.82299483 Ry estimated scf accuracy < 0.00000076 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 2.8 total cpu time spent up to now is 80.6 secs total energy = -380.82299458 Ry Harris-Foulkes estimate = -380.82299468 Ry estimated scf accuracy < 0.00000031 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-10, avg # of iterations = 2.0 total cpu time spent up to now is 87.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25155 PWs) bands (ev): -14.9119 -14.9119 -14.8890 -14.8890 -10.2525 -10.2525 -9.8423 -9.8423 -9.7938 -9.7938 -9.7925 -9.7925 -9.6357 -9.6357 -9.6353 -9.6353 -3.7917 -3.7917 -3.6839 -3.6839 -2.4712 -2.4712 -2.4460 -2.4460 -2.2616 -2.2616 -2.2595 -2.2595 -0.4120 -0.4120 0.5196 0.5196 0.5234 0.5234 1.3248 1.3248 1.3926 1.3926 1.4852 1.4852 1.5758 1.5758 1.7196 1.7196 1.7951 1.7951 2.0462 2.0462 2.0907 2.0907 2.2309 2.2309 2.5034 2.5034 2.7141 2.7141 2.7194 2.7194 3.2639 3.2639 3.3553 3.3553 3.3881 3.3881 4.1772 4.1772 4.7977 4.7977 4.8374 4.8374 4.8437 4.8437 4.8707 4.8707 5.3670 5.3670 5.4089 5.4089 5.4554 5.4554 5.9901 5.9901 6.0329 6.0329 7.8234 7.8234 9.1392 9.1392 9.2571 9.2572 9.6654 9.6657 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 0.7502 0.7502 0.1211 0.1211 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 k = 0.0000 0.0000 0.2973 ( 25078 PWs) bands (ev): -14.9074 -14.9074 -14.8912 -14.8912 -10.2025 -10.2025 -9.9139 -9.9139 -9.7698 -9.7698 -9.7688 -9.7688 -9.6579 -9.6579 -9.6576 -9.6576 -3.7755 -3.7755 -3.7039 -3.7039 -2.4439 -2.4439 -2.4204 -2.4204 -2.3115 -2.3115 -2.3014 -2.3014 -0.2357 -0.2357 0.1070 0.1070 1.0801 1.0801 1.2646 1.2646 1.3420 1.3420 1.3486 1.3486 1.5418 1.5418 1.7880 1.7880 1.7953 1.7953 2.1126 2.1126 2.1332 2.1332 2.3801 2.3801 2.4399 2.4399 2.7101 2.7101 2.8153 2.8153 3.0531 3.0531 3.2938 3.2938 3.3412 3.3412 4.3900 4.3900 4.8007 4.8007 4.8308 4.8308 4.8557 4.8557 4.8680 4.8680 5.1994 5.1994 5.5263 5.5263 5.5488 5.5488 5.8921 5.8921 5.9273 5.9273 8.4397 8.4397 8.4669 8.4669 9.0395 9.0397 9.0448 9.0448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5946 ( 25198 PWs) bands (ev): -14.8981 -14.8981 -14.8981 -14.8981 -10.0689 -10.0689 -10.0689 -10.0689 -9.7130 -9.7130 -9.7130 -9.7130 -9.7125 -9.7125 -9.7125 -9.7125 -3.7423 -3.7423 -3.7423 -3.7423 -2.4013 -2.4013 -2.4013 -2.4013 -2.3566 -2.3566 -2.3566 -2.3566 -0.0082 -0.0082 -0.0082 -0.0082 1.2511 1.2511 1.2511 1.2511 1.3437 1.3437 1.3437 1.3437 1.5819 1.5819 1.5819 1.5819 2.0019 2.0019 2.0019 2.0019 2.0279 2.0279 2.0279 2.0279 2.8393 2.8393 2.8393 2.8393 3.0674 3.0674 3.0674 3.0674 3.1362 3.1362 3.1362 3.1362 4.7769 4.7769 4.7769 4.7769 4.8075 4.8075 4.8075 4.8075 4.8867 4.8867 4.8867 4.8867 5.7163 5.7163 5.7163 5.7163 5.7277 5.7277 5.7277 5.7277 8.6361 8.6361 8.6361 8.6361 9.2291 9.2295 9.2299 9.2314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 25161 PWs) bands (ev): -14.9082 -14.9082 -14.8911 -14.8911 -10.2212 -10.2212 -9.8620 -9.8620 -9.8055 -9.8055 -9.7999 -9.7999 -9.6587 -9.6587 -9.6313 -9.6313 -3.7555 -3.7555 -3.6771 -3.6771 -2.4245 -2.4245 -2.3599 -2.3599 -2.2681 -2.2681 -2.2267 -2.2267 -0.2015 -0.2015 0.4390 0.4390 0.6690 0.6690 1.2882 1.2882 1.3155 1.3155 1.4951 1.4951 1.5867 1.5867 1.6246 1.6246 1.8182 1.8182 2.0595 2.0595 2.0831 2.0831 2.1178 2.1178 2.3792 2.3792 2.4741 2.4741 2.5188 2.5188 3.0205 3.0205 3.2026 3.2026 3.2442 3.2442 4.2293 4.2293 4.8111 4.8111 4.8402 4.8402 4.8553 4.8553 4.9412 4.9412 5.3677 5.3677 5.4261 5.4261 5.4718 5.4718 5.7754 5.7754 6.0095 6.0095 8.4579 8.4579 9.1503 9.1503 9.8175 9.8179 9.8624 9.8625 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 0.7401 0.7401 0.0375 0.0375 0.0014 0.0014 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 0.2973 ( 25143 PWs) bands (ev): -14.9045 -14.9045 -14.8925 -14.8925 -10.1683 -10.1683 -9.8924 -9.8924 -9.8160 -9.8160 -9.7746 -9.7746 -9.6923 -9.6923 -9.6553 -9.6553 -3.7423 -3.7423 -3.6899 -3.6899 -2.3919 -2.3919 -2.3541 -2.3541 -2.3006 -2.3006 -2.2562 -2.2562 -0.0646 -0.0646 0.2419 0.2419 1.0497 1.0497 1.1574 1.1574 1.2710 1.2710 1.3613 1.3613 1.5526 1.5526 1.7485 1.7485 1.7947 1.7947 1.8991 1.8991 2.1122 2.1122 2.2802 2.2802 2.4762 2.4762 2.5834 2.5834 2.6252 2.6252 2.8392 2.8392 3.0966 3.0966 3.2010 3.2010 4.4551 4.4551 4.8083 4.8083 4.8421 4.8421 4.8633 4.8633 4.9242 4.9242 5.2146 5.2146 5.4568 5.4568 5.5490 5.5490 5.7367 5.7367 5.9027 5.9027 8.8294 8.8294 8.8848 8.8848 9.4138 9.4139 9.4402 9.4402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0041 0.0041 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 0.2887-0.5946 ( 25150 PWs) bands (ev): -14.8973 -14.8973 -14.8973 -14.8973 -10.0333 -10.0333 -10.0333 -10.0333 -9.7620 -9.7620 -9.7620 -9.7620 -9.7143 -9.7143 -9.7143 -9.7143 -3.7164 -3.7164 -3.7164 -3.7164 -2.3522 -2.3522 -2.3522 -2.3522 -2.3109 -2.3109 -2.3109 -2.3109 0.1462 0.1462 0.1462 0.1462 1.0968 1.0968 1.0968 1.0968 1.3495 1.3495 1.3495 1.3495 1.5984 1.5984 1.5984 1.5984 1.9275 1.9275 1.9275 1.9275 2.0197 2.0197 2.0197 2.0197 2.6411 2.6411 2.6411 2.6411 2.8539 2.8539 2.8539 2.8539 3.0612 3.0612 3.0612 3.0612 4.7964 4.7964 4.7964 4.7964 4.8336 4.8336 4.8336 4.8336 4.9167 4.9167 4.9167 4.9167 5.5957 5.5957 5.5957 5.5957 5.7179 5.7179 5.7179 5.7179 9.0076 9.0076 9.0076 9.0076 9.5395 9.5397 9.5402 9.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 25110 PWs) bands (ev): -14.9026 -14.9026 -14.8951 -14.8951 -10.1774 -10.1774 -9.9294 -9.9294 -9.8064 -9.8064 -9.7562 -9.7562 -9.7081 -9.7081 -9.6275 -9.6275 -3.7102 -3.7102 -3.6802 -3.6802 -2.3630 -2.3630 -2.2930 -2.2930 -2.2432 -2.2432 -2.2110 -2.2110 0.0762 0.0762 0.3662 0.3662 0.8814 0.8814 1.1004 1.1004 1.3828 1.3828 1.4302 1.4302 1.5582 1.5582 1.6815 1.6815 1.7056 1.7056 1.8898 1.8898 2.0896 2.0896 2.1297 2.1297 2.1451 2.1451 2.2120 2.2120 2.3521 2.3521 2.9091 2.9091 3.0240 3.0240 3.2131 3.2131 4.2565 4.2565 4.8137 4.8137 4.8424 4.8424 4.8613 4.8613 4.9973 4.9973 5.3659 5.3659 5.4388 5.4388 5.4906 5.4906 5.5917 5.5917 6.0125 6.0125 9.1153 9.1153 9.3810 9.3810 9.8152 9.8152 9.8342 9.8343 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 0.7639 0.7639 0.0151 0.0151 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2973 ( 25190 PWs) bands (ev): -14.9004 -14.9004 -14.8951 -14.8951 -10.1179 -10.1179 -9.9209 -9.9209 -9.7840 -9.7840 -9.7797 -9.7797 -9.7717 -9.7717 -9.6531 -9.6531 -3.7032 -3.7032 -3.6824 -3.6824 -2.3465 -2.3465 -2.2998 -2.2998 -2.2487 -2.2487 -2.2237 -2.2237 0.1469 0.1469 0.4250 0.4250 0.9780 0.9780 1.0216 1.0216 1.3113 1.3113 1.4059 1.4059 1.5675 1.5675 1.5818 1.5818 1.6473 1.6473 1.8301 1.8301 2.0553 2.0553 2.0844 2.0844 2.4202 2.4202 2.4578 2.4578 2.5235 2.5235 2.6997 2.6997 2.9370 2.9370 3.1307 3.1307 4.5017 4.5017 4.8086 4.8086 4.8487 4.8487 4.8692 4.8692 4.9697 4.9697 5.2339 5.2339 5.3837 5.3837 5.5582 5.5582 5.6002 5.6002 5.9003 5.9003 9.2448 9.2448 9.3410 9.3410 9.9617 9.9623 10.0531 10.3110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4665 0.4665 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 = 0.0000-0.5774-0.5946 ( 25152 PWs) bands (ev): -14.8966 -14.8966 -14.8966 -14.8966 -9.9769 -9.9769 -9.9769 -9.9769 -9.8319 -9.8319 -9.8319 -9.8319 -9.7159 -9.7159 -9.7159 -9.7159 -3.6907 -3.6907 -3.6907 -3.6907 -2.3206 -2.3206 -2.3206 -2.3206 -2.2420 -2.2420 -2.2420 -2.2420 0.3369 0.3369 0.3369 0.3369 0.9727 0.9727 0.9727 0.9727 1.3739 1.3739 1.3739 1.3739 1.5142 1.5142 1.5142 1.5142 1.8562 1.8562 1.8562 1.8562 2.0058 2.0058 2.0058 2.0058 2.4543 2.4543 2.4543 2.4543 2.6443 2.6443 2.6443 2.6443 3.0196 3.0196 3.0196 3.0196 4.7956 4.7956 4.7956 4.7956 4.8714 4.8714 4.8714 4.8714 4.9557 4.9557 4.9557 4.9557 5.4721 5.4721 5.4721 5.4721 5.7147 5.7147 5.7147 5.7147 9.4365 9.4365 9.4365 9.4365 10.0852 10.0852 10.0852 10.0852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0013 0.0013 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 ( 25110 PWs) bands (ev): -14.9027 -14.9027 -14.8951 -14.8951 -10.1772 -10.1772 -9.8987 -9.8987 -9.8710 -9.8710 -9.7310 -9.7310 -9.6787 -9.6787 -9.6483 -9.6483 -3.7118 -3.7118 -3.6782 -3.6782 -2.3581 -2.3581 -2.2885 -2.2885 -2.2573 -2.2573 -2.2095 -2.2095 0.0944 0.0944 0.3630 0.3630 0.8708 0.8708 1.1656 1.1656 1.2359 1.2359 1.4476 1.4476 1.5124 1.5124 1.6793 1.6793 1.7382 1.7382 1.9814 1.9814 2.0755 2.0755 2.1188 2.1188 2.1495 2.1495 2.2972 2.2972 2.4043 2.4043 2.8046 2.8046 3.0168 3.0168 3.1589 3.1589 4.2663 4.2663 4.8174 4.8174 4.8433 4.8433 4.8892 4.8892 4.9751 4.9751 5.3676 5.3676 5.4415 5.4415 5.4854 5.4854 5.7009 5.7009 5.8911 5.8911 9.0020 9.0020 9.3185 9.3185 10.3303 10.3303 10.3727 10.3728 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 0.7409 0.7409 0.0124 0.0124 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2973 ( 25183 PWs) bands (ev): -14.9004 -14.9004 -14.8950 -14.8950 -10.1178 -10.1178 -9.8820 -9.8820 -9.8740 -9.8740 -9.7737 -9.7737 -9.7094 -9.7094 -9.6703 -9.6703 -3.7039 -3.7039 -3.6812 -3.6812 -2.3362 -2.3362 -2.2922 -2.2922 -2.2658 -2.2658 -2.2285 -2.2285 0.1733 0.1733 0.4225 0.4225 0.9406 0.9406 1.1176 1.1176 1.2022 1.2022 1.2748 1.2748 1.5087 1.5087 1.6943 1.6943 1.7300 1.7300 1.8972 1.8972 2.0625 2.0625 2.1541 2.1541 2.3450 2.3450 2.4063 2.4063 2.5758 2.5758 2.7660 2.7660 2.9128 2.9128 3.0162 3.0162 4.5120 4.5120 4.8102 4.8102 4.8660 4.8660 4.8709 4.8709 4.9519 4.9519 5.2330 5.2330 5.4191 5.4191 5.4923 5.4923 5.6996 5.6996 5.8239 5.8239 9.2888 9.2888 9.3182 9.3182 9.8630 9.8630 10.1477 10.1477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0609 0.0609 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5946 ( 25164 PWs) bands (ev): -14.8966 -14.8966 -14.8966 -14.8966 -9.9743 -9.9743 -9.9740 -9.9740 -9.8383 -9.8383 -9.8382 -9.8382 -9.7125 -9.7125 -9.7120 -9.7120 -3.6915 -3.6915 -3.6893 -3.6893 -2.3105 -2.3105 -2.3049 -2.3049 -2.2576 -2.2576 -2.2566 -2.2566 0.3383 0.3383 0.3701 0.3701 0.9729 0.9729 0.9824 0.9824 1.1918 1.1918 1.3358 1.3358 1.5155 1.5155 1.6626 1.6626 1.8489 1.8489 1.9093 1.9093 1.9927 1.9927 2.0644 2.0644 2.4309 2.4309 2.5002 2.5002 2.6444 2.6444 2.6906 2.6906 2.9052 2.9052 2.9786 2.9786 4.7906 4.7906 4.8362 4.8362 4.8587 4.8587 4.8632 4.8632 4.9348 4.9348 4.9623 4.9623 5.5200 5.5200 5.5270 5.5270 5.6622 5.6622 5.6669 5.6669 9.4212 9.4212 9.4550 9.4550 10.0909 10.0909 10.0911 10.0911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3819 ev ! total energy = -380.82299462 Ry Harris-Foulkes estimate = -380.82299462 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -67.65418837 Ry hartree contribution = 75.58113010 Ry xc contribution = -126.21437930 Ry ewald contribution = -262.53497956 Ry smearing contrib. (-TS) = -0.00057749 Ry convergence has been achieved in 11 iterations Writing output data file CsFeBr3.save init_run : 2.70s CPU 2.86s WALL ( 1 calls) electrons : 81.21s CPU 82.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 2.09s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 68.49s CPU 69.28s WALL ( 12 calls) sum_band : 9.97s CPU 10.04s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.07s WALL ( 12 calls) newd : 2.79s CPU 2.83s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.30s WALL ( 300 calls) cegterg : 63.62s CPU 64.28s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.49s WALL ( 144 calls) addusdens : 0.56s CPU 0.56s WALL ( 12 calls) Called by *egterg: h_psi : 43.59s CPU 44.20s WALL ( 673 calls) s_psi : 2.26s CPU 2.28s WALL ( 673 calls) g_psi : 0.10s CPU 0.09s WALL ( 517 calls) cdiaghg : 10.99s CPU 10.96s WALL ( 649 calls) cegterg:over : 2.86s CPU 2.90s WALL ( 517 calls) cegterg:upda : 2.48s CPU 2.54s WALL ( 517 calls) cegterg:last : 0.92s CPU 0.92s WALL ( 144 calls) cdiaghg:chol : 0.54s CPU 0.51s WALL ( 649 calls) cdiaghg:inve : 0.33s CPU 0.34s WALL ( 649 calls) cdiaghg:para : 0.69s CPU 0.67s WALL ( 1298 calls) Called by h_psi: h_psi:vloc : 36.63s CPU 37.25s WALL ( 673 calls) h_psi:vnl : 6.79s CPU 6.79s WALL ( 673 calls) add_vuspsi : 3.66s CPU 3.64s WALL ( 673 calls) General routines calbec : 4.30s CPU 4.33s WALL ( 817 calls) fft : 0.14s CPU 0.13s WALL ( 230 calls) fftw : 42.41s CPU 42.97s WALL ( 162044 calls) Parallel routines fft_scatter : 21.06s CPU 21.71s WALL ( 162274 calls) PWSCF : 1m29.75s CPU 1m32.70s WALL This run was terminated on: 2:25:45 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=