Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:16:29 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 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 16 2856 2856 402 Max 61 61 17 2861 2861 407 Sum 4381 4381 1189 205823 205823 29017 bravais-lattice index = 14 lattice parameter (alat) = 14.1011 a.u. unit-cell volume = 2129.1906 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 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)= 14.101135 celldm(2)= 1.000000 celldm(3)= 0.876843 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 0.876843 ) 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 1.140455 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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. # 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Br 7.00 79.90400 Br( 1.00) Rb 9.00 85.46780 Rb( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4384213 ) 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 ) ( 0.4384213 ) 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 ) ( -0.4384213 ) 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 ) ( -0.4384213 ) 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 ) ( 0.4384213 ) 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 ) ( 0.4384213 ) 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 ) ( 0.4384213 ) 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 ) ( -0.4384213 ) 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 ) ( 0.4384213 ) 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 ) ( 0.4384213 ) 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 ) ( -0.4384213 ) 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 ) ( -0.4384213 ) 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 0.2851139), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5702277), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2851139), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5702277), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2851139), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5702277), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2851139), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5702277), 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: 205823 G-vectors FFT dimensions: ( 81, 81, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.21 Mb ( 736, 108) NL pseudopotentials 1.24 Mb ( 368, 220) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2861) G-vector shells 0.01 Mb ( 1418) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.85 Mb ( 736, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.73 Mb ( 220, 2, 108) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 89.95312, renormalised to 90.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 64.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.22E-04, avg # of iterations = 1.5 total cpu time spent up to now is 18.8 secs total energy = -707.39686593 Ry Harris-Foulkes estimate = -707.71169890 Ry estimated scf accuracy < 0.55493658 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 3.3 total cpu time spent up to now is 27.0 secs total energy = -706.85479443 Ry Harris-Foulkes estimate = -707.89242485 Ry estimated scf accuracy < 3.81097554 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 3.8 total cpu time spent up to now is 35.0 secs total energy = -707.50773741 Ry Harris-Foulkes estimate = -707.69178212 Ry estimated scf accuracy < 0.81249394 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 2.0 total cpu time spent up to now is 41.4 secs total energy = -707.56749033 Ry Harris-Foulkes estimate = -707.58010605 Ry estimated scf accuracy < 0.06454892 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-05, avg # of iterations = 3.4 total cpu time spent up to now is 47.8 secs total energy = -707.56909701 Ry Harris-Foulkes estimate = -707.57255070 Ry estimated scf accuracy < 0.01889247 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 3.9 total cpu time spent up to now is 54.4 secs total energy = -707.56976895 Ry Harris-Foulkes estimate = -707.57100746 Ry estimated scf accuracy < 0.00510934 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-06, avg # of iterations = 6.0 total cpu time spent up to now is 62.0 secs total energy = -707.57041368 Ry Harris-Foulkes estimate = -707.57045520 Ry estimated scf accuracy < 0.00014040 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.6 total cpu time spent up to now is 68.3 secs total energy = -707.57043904 Ry Harris-Foulkes estimate = -707.57044177 Ry estimated scf accuracy < 0.00001047 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 2.2 total cpu time spent up to now is 75.0 secs total energy = -707.57044078 Ry Harris-Foulkes estimate = -707.57044109 Ry estimated scf accuracy < 0.00000094 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 2.0 total cpu time spent up to now is 81.7 secs total energy = -707.57044088 Ry Harris-Foulkes estimate = -707.57044089 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 3.0 total cpu time spent up to now is 89.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25757 PWs) bands (ev): -73.3483 -73.3483 -73.3458 -73.3458 -43.1520 -43.1520 -43.1434 -43.1434 -42.0148 -42.0148 -42.0023 -42.0023 -41.8392 -41.8392 -41.8368 -41.8368 -22.3082 -22.3082 -22.3065 -22.3065 -10.7749 -10.7749 -10.3555 -10.3555 -10.2332 -10.2332 -10.2315 -10.2315 -10.1123 -10.1123 -10.1121 -10.1121 -7.0093 -7.0093 -6.9864 -6.9864 -6.1535 -6.1535 -6.1278 -6.1278 -6.1215 -6.1215 -6.0982 -6.0982 -0.8156 -0.8156 -0.2403 -0.2403 0.0221 0.0221 0.5546 0.5546 0.7973 0.7973 0.8381 0.8381 1.0380 1.0380 1.2298 1.2298 1.2802 1.2802 1.4956 1.4956 1.5311 1.5311 1.8243 1.8243 2.0845 2.0845 2.1709 2.1709 2.3780 2.3780 2.6843 2.6843 2.8291 2.8291 2.9340 2.9340 4.0927 4.0927 4.8285 4.8285 4.8316 4.8316 4.9976 4.9976 5.0456 5.0456 5.3076 5.3076 5.6880 5.6880 5.7293 5.7293 6.1997 6.1997 6.2464 6.2464 7.1286 7.1286 8.7635 8.7635 8.9847 8.9847 9.3856 9.3857 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 0.9999 0.9999 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2851 ( 25631 PWs) bands (ev): -73.3446 -73.3446 -73.3445 -73.3445 -43.1506 -43.1506 -43.1446 -43.1446 -42.0129 -42.0129 -42.0041 -42.0041 -41.8388 -41.8388 -41.8371 -41.8371 -22.3079 -22.3079 -22.3067 -22.3067 -10.7191 -10.7191 -10.4234 -10.4234 -10.2150 -10.2150 -10.2136 -10.2136 -10.1294 -10.1294 -10.1291 -10.1291 -7.0054 -7.0054 -6.9896 -6.9896 -6.1458 -6.1458 -6.1261 -6.1261 -6.1244 -6.1244 -6.1049 -6.1049 -0.7168 -0.7168 -0.3406 -0.3406 0.2883 0.2883 0.5014 0.5014 0.6850 0.6850 0.7393 0.7393 0.9706 0.9706 1.2317 1.2317 1.2518 1.2518 1.5552 1.5552 1.5802 1.5802 1.7927 1.7927 2.0295 2.0295 2.2983 2.2983 2.4579 2.4579 2.5654 2.5654 2.8486 2.8486 2.8547 2.8547 4.3390 4.3390 4.8761 4.8761 4.9015 4.9015 4.9875 4.9875 5.0301 5.0301 5.1556 5.1556 5.7592 5.7592 5.7856 5.7856 6.1114 6.1114 6.1464 6.1464 7.7486 7.7486 8.1487 8.1487 9.0949 9.0960 9.1003 9.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.1115 0.1115 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 0.0000-0.5702 ( 25740 PWs) bands (ev): -73.3465 -73.3465 -73.3465 -73.3465 -43.1476 -43.1476 -43.1476 -43.1476 -42.0086 -42.0086 -42.0086 -42.0086 -41.8380 -41.8380 -41.8380 -41.8380 -22.3073 -22.3073 -22.3073 -22.3073 -10.5773 -10.5773 -10.5773 -10.5773 -10.1717 -10.1717 -10.1717 -10.1717 -10.1709 -10.1709 -10.1709 -10.1709 -6.9973 -6.9973 -6.9972 -6.9972 -6.1328 -6.1328 -6.1328 -6.1328 -6.1180 -6.1180 -6.1180 -6.1180 -0.5082 -0.5082 -0.5082 -0.5082 0.5416 0.5416 0.5416 0.5416 0.6837 0.6837 0.6837 0.6837 0.9438 0.9438 0.9438 0.9438 1.4254 1.4254 1.4254 1.4254 1.4699 1.4699 1.4699 1.4699 2.3960 2.3960 2.3960 2.3960 2.6634 2.6634 2.6634 2.6634 2.6936 2.6936 2.6936 2.6936 4.7527 4.7527 4.7527 4.7527 4.9322 4.9322 4.9322 4.9322 4.9843 4.9843 4.9843 4.9843 5.9195 5.9195 5.9195 5.9195 5.9248 5.9248 5.9248 5.9248 8.3398 8.3398 8.3398 8.3398 8.9785 8.9785 8.9786 8.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 25753 PWs) bands (ev): -73.3474 -73.3474 -73.3464 -73.3464 -43.1519 -43.1519 -43.1434 -43.1434 -42.0147 -42.0147 -42.0023 -42.0023 -41.8393 -41.8393 -41.8367 -41.8367 -22.3079 -22.3079 -22.3067 -22.3067 -10.7433 -10.7433 -10.3331 -10.3331 -10.2743 -10.2743 -10.2381 -10.2381 -10.1443 -10.1443 -10.1098 -10.1098 -6.9990 -6.9990 -6.9829 -6.9829 -6.1447 -6.1447 -6.1214 -6.1214 -6.1100 -6.1100 -6.0896 -6.0896 -0.6306 -0.6306 -0.2164 -0.2164 0.1678 0.1678 0.5828 0.5828 0.8164 0.8164 0.8733 0.8733 0.9995 0.9995 1.1703 1.1703 1.3491 1.3491 1.4882 1.4882 1.5439 1.5439 1.6504 1.6504 1.9562 1.9562 1.9875 1.9875 2.1511 2.1511 2.4788 2.4788 2.7026 2.7026 2.7715 2.7715 4.1463 4.1463 4.8347 4.8347 4.8389 4.8389 5.0247 5.0247 5.1135 5.1135 5.3178 5.3178 5.6782 5.6782 5.7417 5.7417 5.9937 5.9937 6.2173 6.2173 7.7439 7.7439 8.9726 8.9726 9.3304 9.3305 9.8879 9.8881 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 0.9995 0.9995 0.7352 0.7352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2851 ( 25709 PWs) bands (ev): -73.3464 -73.3464 -73.3457 -73.3457 -43.1507 -43.1507 -43.1446 -43.1446 -42.0129 -42.0129 -42.0041 -42.0041 -41.8389 -41.8389 -41.8371 -41.8371 -22.3077 -22.3077 -22.3068 -22.3068 -10.6868 -10.6868 -10.3947 -10.3947 -10.2595 -10.2595 -10.2190 -10.2190 -10.1662 -10.1662 -10.1282 -10.1282 -6.9957 -6.9957 -6.9847 -6.9847 -6.1383 -6.1383 -6.1227 -6.1227 -6.1091 -6.1091 -6.0945 -6.0945 -0.5410 -0.5410 -0.2248 -0.2248 0.3538 0.3538 0.4948 0.4948 0.7041 0.7041 0.7572 0.7572 0.9947 0.9947 1.1872 1.1872 1.2576 1.2576 1.4112 1.4112 1.5795 1.5795 1.8519 1.8519 1.8775 1.8775 2.1679 2.1679 2.2319 2.2319 2.3311 2.3311 2.6632 2.6632 2.7250 2.7250 4.4019 4.4019 4.8773 4.8773 4.9075 4.9075 5.0066 5.0066 5.0799 5.0799 5.1753 5.1753 5.6668 5.6668 5.7778 5.7778 5.9364 5.9364 6.1141 6.1141 8.2899 8.2899 8.5143 8.5143 9.2861 9.2861 9.4583 9.4583 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 0.9999 0.9999 0.9705 0.9705 0.0288 0.0288 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 0.2887-0.5702 ( 25674 PWs) bands (ev): -73.3453 -73.3453 -73.3453 -73.3453 -43.1476 -43.1476 -43.1476 -43.1476 -42.0085 -42.0085 -42.0085 -42.0085 -41.8380 -41.8380 -41.8380 -41.8380 -22.3073 -22.3073 -22.3073 -22.3073 -10.5447 -10.5447 -10.5447 -10.5447 -10.2149 -10.2149 -10.2149 -10.2149 -10.1732 -10.1732 -10.1732 -10.1732 -6.9895 -6.9895 -6.9895 -6.9895 -6.1279 -6.1279 -6.1279 -6.1279 -6.1038 -6.1038 -6.1038 -6.1038 -0.3483 -0.3483 -0.3483 -0.3483 0.5118 0.5118 0.5118 0.5118 0.7140 0.7140 0.7140 0.7140 0.9890 0.9890 0.9890 0.9890 1.3591 1.3591 1.3591 1.3591 1.4639 1.4639 1.4639 1.4639 2.1988 2.1988 2.1988 2.1988 2.4275 2.4275 2.4275 2.4275 2.6211 2.6211 2.6211 2.6211 4.8042 4.8042 4.8042 4.8042 4.9474 4.9474 4.9474 4.9474 5.0131 5.0131 5.0131 5.0131 5.7758 5.7758 5.7758 5.7758 5.9160 5.9160 5.9160 5.9160 8.7274 8.7274 8.7274 8.7274 9.3554 9.3554 9.3554 9.3554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 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 ( 25718 PWs) bands (ev): -73.3468 -73.3468 -73.3456 -73.3456 -43.1519 -43.1519 -43.1434 -43.1434 -42.0147 -42.0147 -42.0023 -42.0023 -41.8392 -41.8392 -41.8367 -41.8367 -22.3076 -22.3076 -22.3070 -22.3070 -10.7041 -10.7041 -10.3519 -10.3519 -10.2558 -10.2558 -10.2436 -10.2436 -10.2032 -10.2032 -10.1078 -10.1078 -6.9868 -6.9868 -6.9815 -6.9815 -6.1336 -6.1336 -6.1244 -6.1244 -6.0891 -6.0891 -6.0832 -6.0832 -0.4057 -0.4057 -0.1897 -0.1897 0.4155 0.4155 0.5439 0.5439 0.7984 0.7984 0.9938 0.9938 1.0253 1.0253 1.1749 1.1749 1.2747 1.2747 1.4712 1.4712 1.5095 1.5095 1.5681 1.5681 1.6091 1.6091 1.7998 1.7998 1.8352 1.8352 2.4205 2.4205 2.6086 2.6086 2.6915 2.6915 4.1808 4.1808 4.8399 4.8399 4.8465 4.8465 5.0385 5.0385 5.1827 5.1827 5.3250 5.3250 5.6526 5.6526 5.7611 5.7611 5.8168 5.8168 6.2222 6.2222 8.8626 8.8626 8.9052 8.9052 9.2033 9.2033 9.9550 10.4345 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 0.9985 0.9985 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2851 ( 25736 PWs) bands (ev): -73.3467 -73.3467 -73.3464 -73.3464 -43.1507 -43.1507 -43.1446 -43.1446 -42.0129 -42.0129 -42.0041 -42.0041 -41.8389 -41.8389 -41.8371 -41.8371 -22.3075 -22.3075 -22.3071 -22.3071 -10.6457 -10.6457 -10.3656 -10.3656 -10.2926 -10.2926 -10.2242 -10.2242 -10.2234 -10.2234 -10.1273 -10.1273 -6.9848 -6.9848 -6.9811 -6.9811 -6.1293 -6.1293 -6.1230 -6.1230 -6.0898 -6.0898 -6.0855 -6.0855 -0.3298 -0.3298 -0.0883 -0.0883 0.4388 0.4388 0.4784 0.4784 0.7457 0.7457 0.8526 0.8526 1.0259 1.0259 1.0919 1.0919 1.1981 1.1981 1.3160 1.3160 1.5721 1.5721 1.6083 1.6083 1.8916 1.8916 1.9853 1.9853 2.0185 2.0185 2.1280 2.1280 2.5318 2.5318 2.6634 2.6634 4.4496 4.4496 4.8767 4.8767 4.9145 4.9145 5.0170 5.0170 5.1303 5.1303 5.2029 5.2029 5.5762 5.5762 5.7777 5.7777 5.7850 5.7850 6.1072 6.1072 9.0282 9.0282 9.0514 9.0514 9.3814 9.3814 9.8428 9.8429 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 0.9997 0.9997 0.4471 0.4471 0.0039 0.0039 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 = 0.0000-0.5774-0.5702 ( 25724 PWs) bands (ev): -73.3463 -73.3463 -73.3463 -73.3463 -43.1476 -43.1476 -43.1476 -43.1476 -42.0085 -42.0085 -42.0085 -42.0085 -41.8380 -41.8380 -41.8380 -41.8380 -22.3072 -22.3072 -22.3072 -22.3072 -10.5006 -10.5006 -10.5006 -10.5006 -10.2698 -10.2698 -10.2698 -10.2698 -10.1751 -10.1751 -10.1751 -10.1751 -6.9819 -6.9819 -6.9819 -6.9819 -6.1234 -6.1234 -6.1234 -6.1234 -6.0890 -6.0890 -6.0890 -6.0890 -0.1521 -0.1521 -0.1521 -0.1521 0.4824 0.4824 0.4824 0.4824 0.7788 0.7788 0.7788 0.7788 1.0231 1.0231 1.0231 1.0231 1.2311 1.2311 1.2311 1.2311 1.4737 1.4737 1.4737 1.4737 1.9901 1.9901 1.9901 1.9901 2.1766 2.1766 2.1766 2.1766 2.5856 2.5856 2.5856 2.5856 4.8491 4.8491 4.8491 4.8491 4.9572 4.9572 4.9572 4.9572 5.0366 5.0366 5.0366 5.0366 5.6323 5.6323 5.6323 5.6323 5.9055 5.9055 5.9055 5.9055 9.3180 9.3180 9.3180 9.3180 9.6061 9.6061 9.6061 9.6061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 25716 PWs) bands (ev): -73.3476 -73.3476 -73.3448 -73.3448 -43.1519 -43.1519 -43.1434 -43.1434 -42.0147 -42.0147 -42.0023 -42.0023 -41.8393 -41.8393 -41.8367 -41.8367 -22.3076 -22.3076 -22.3070 -22.3070 -10.7041 -10.7041 -10.3210 -10.3210 -10.3079 -10.3079 -10.2529 -10.2529 -10.1576 -10.1576 -10.1228 -10.1228 -6.9874 -6.9874 -6.9808 -6.9808 -6.1333 -6.1333 -6.1231 -6.1231 -6.0910 -6.0910 -6.0832 -6.0832 -0.3866 -0.3866 -0.1899 -0.1899 0.3843 0.3843 0.5979 0.5979 0.7728 0.7728 0.8850 0.8850 0.9703 0.9703 1.1431 1.1431 1.3335 1.3335 1.4889 1.4889 1.5447 1.5447 1.5564 1.5564 1.6901 1.6901 1.8445 1.8445 1.9913 1.9913 2.3023 2.3023 2.5841 2.5841 2.6019 2.6019 4.1846 4.1846 4.8410 4.8410 4.8465 4.8465 5.0766 5.0766 5.1572 5.1572 5.3293 5.3293 5.6770 5.6770 5.7386 5.7386 5.9212 5.9212 6.1053 6.1053 8.6436 8.6436 9.1242 9.1242 9.5910 9.5910 9.7887 9.7887 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 0.9766 0.9766 0.1004 0.1004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2851 ( 25743 PWs) bands (ev): -73.3471 -73.3471 -73.3463 -73.3463 -43.1507 -43.1507 -43.1446 -43.1446 -42.0129 -42.0129 -42.0041 -42.0041 -41.8389 -41.8389 -41.8371 -41.8371 -22.3075 -22.3075 -22.3071 -22.3071 -10.6457 -10.6457 -10.3514 -10.3514 -10.3054 -10.3054 -10.2649 -10.2649 -10.1715 -10.1715 -10.1399 -10.1399 -6.9852 -6.9852 -6.9807 -6.9807 -6.1286 -6.1286 -6.1217 -6.1217 -6.0916 -6.0916 -6.0860 -6.0860 -0.3091 -0.3091 -0.0883 -0.0883 0.4272 0.4272 0.5181 0.5181 0.6997 0.6997 0.7501 0.7501 0.9756 0.9756 1.1253 1.1253 1.2029 1.2029 1.3737 1.3737 1.5863 1.5863 1.6852 1.6852 1.8879 1.8879 2.0035 2.0035 2.0404 2.0404 2.2469 2.2469 2.4554 2.4554 2.5239 2.5239 4.4546 4.4546 4.8805 4.8805 4.9113 4.9113 5.0411 5.0411 5.1115 5.1115 5.2002 5.2002 5.6230 5.6230 5.7120 5.7120 5.8815 5.8815 6.0204 6.0204 9.0075 9.0075 9.0912 9.0912 9.6139 9.6139 9.6266 9.6266 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 0.9983 0.9983 0.7629 0.7629 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5702 ( 25772 PWs) bands (ev): -73.3473 -73.3473 -73.3473 -73.3473 -43.1476 -43.1476 -43.1476 -43.1476 -42.0086 -42.0086 -42.0086 -42.0086 -41.8380 -41.8380 -41.8380 -41.8380 -22.3072 -22.3072 -22.3072 -22.3072 -10.5001 -10.5001 -10.4996 -10.4996 -10.2730 -10.2730 -10.2729 -10.2729 -10.1730 -10.1730 -10.1724 -10.1724 -6.9821 -6.9821 -6.9816 -6.9816 -6.1224 -6.1224 -6.1219 -6.1219 -6.0911 -6.0911 -6.0897 -6.0897 -0.1470 -0.1470 -0.1248 -0.1248 0.4805 0.4805 0.4868 0.4868 0.6491 0.6491 0.8011 0.8011 0.9380 0.9380 1.0935 1.0935 1.2225 1.2225 1.2719 1.2719 1.4456 1.4456 1.5424 1.5424 1.9908 1.9908 2.0608 2.0608 2.2390 2.2390 2.3115 2.3115 2.4120 2.4120 2.4842 2.4842 4.8560 4.8560 4.8583 4.8583 4.9369 4.9369 4.9707 4.9707 5.0133 5.0133 5.0378 5.0378 5.6853 5.6853 5.6903 5.6903 5.8359 5.8359 5.8451 5.8451 9.3171 9.3171 9.3331 9.3331 9.8050 9.8051 9.8052 9.8053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9986 0.9986 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 5.1274 ev ! total energy = -707.57044089 Ry Harris-Foulkes estimate = -707.57044089 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -497.26079382 Ry hartree contribution = 274.25277416 Ry xc contribution = -136.23555636 Ry ewald contribution = -348.32618181 Ry smearing contrib. (-TS) = -0.00068306 Ry convergence has been achieved in 11 iterations Writing output data file RbMnBr3.save init_run : 3.34s CPU 3.48s WALL ( 1 calls) electrons : 82.99s CPU 83.80s WALL ( 1 calls) Called by init_run: wfcinit : 2.22s CPU 2.28s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 70.96s CPU 71.57s WALL ( 12 calls) sum_band : 11.05s CPU 11.18s 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 : 0.07s CPU 0.07s WALL ( 12 calls) newd : 0.89s CPU 0.92s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.25s WALL ( 300 calls) cegterg : 68.16s CPU 68.62s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.47s WALL ( 144 calls) addusdens : 0.56s CPU 0.57s WALL ( 12 calls) Called by *egterg: h_psi : 46.77s CPU 47.25s WALL ( 605 calls) s_psi : 2.10s CPU 2.12s WALL ( 605 calls) g_psi : 0.08s CPU 0.10s WALL ( 449 calls) cdiaghg : 11.02s CPU 11.02s WALL ( 581 calls) cegterg:over : 3.29s CPU 3.33s WALL ( 449 calls) cegterg:upda : 2.70s CPU 2.70s WALL ( 449 calls) cegterg:last : 1.20s CPU 1.19s WALL ( 144 calls) cdiaghg:chol : 0.50s CPU 0.50s WALL ( 581 calls) cdiaghg:inve : 0.40s CPU 0.34s WALL ( 581 calls) cdiaghg:para : 0.63s CPU 0.70s WALL ( 1162 calls) Called by h_psi: h_psi:vloc : 41.02s CPU 41.49s WALL ( 605 calls) h_psi:vnl : 5.53s CPU 5.55s WALL ( 605 calls) add_vuspsi : 2.68s CPU 2.69s WALL ( 605 calls) General routines calbec : 3.96s CPU 3.97s WALL ( 749 calls) fft : 0.12s CPU 0.12s WALL ( 230 calls) fftw : 47.53s CPU 48.16s WALL ( 183064 calls) Parallel routines fft_scatter : 24.20s CPU 24.47s WALL ( 183294 calls) PWSCF : 1m33.05s CPU 1m35.97s WALL This run was terminated on: 4:18: 5 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=