Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:14:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 63 17 2963 2963 415 Max 64 64 18 2968 2968 420 Sum 4543 4543 1237 213473 213473 29965 bravais-lattice index = 14 lattice parameter (alat) = 14.3959 a.u. unit-cell volume = 2211.0067 (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)= 14.395933 celldm(2)= 1.000000 celldm(3)= 0.855736 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 0.855736 ) 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 1.168584 ) 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 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 Mn 15.00 54.93800 Mn( 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 ) ( 0.4278682 ) 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 ) ( 0.4278682 ) 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 ) ( 0.4278682 ) 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 ) ( 0.4278682 ) 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 ) ( 0.4278682 ) 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 ) ( 0.4278682 ) 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 ) ( 0.4278682 ) 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 ) ( 0.4278682 ) 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 ) ( 0.4278682 ) 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 ) ( 0.4278682 ) 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 ) ( 0.4278682 ) 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 ) ( 0.4278682 ) 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 0.2921460), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5842921), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2921460), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5842921), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2921460), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5842921), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2921460), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5842921), 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: 213473 G-vectors FFT dimensions: ( 81, 81, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.25 Mb ( 760, 108) NL pseudopotentials 1.60 Mb ( 380, 276) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2967) G-vector shells 0.01 Mb ( 1349) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.01 Mb ( 760, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.91 Mb ( 276, 2, 108) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 89.92243, renormalised to 90.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 113.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.33E-04, avg # of iterations = 1.7 total cpu time spent up to now is 22.3 secs total energy = -667.89888727 Ry Harris-Foulkes estimate = -668.30664138 Ry estimated scf accuracy < 0.66755864 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-04, avg # of iterations = 4.7 total cpu time spent up to now is 34.3 secs total energy = -667.35863783 Ry Harris-Foulkes estimate = -668.44408718 Ry estimated scf accuracy < 3.63732170 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-04, avg # of iterations = 3.7 total cpu time spent up to now is 44.1 secs total energy = -668.01059404 Ry Harris-Foulkes estimate = -668.27221920 Ry estimated scf accuracy < 1.13440149 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-04, avg # of iterations = 2.2 total cpu time spent up to now is 52.3 secs total energy = -668.10691254 Ry Harris-Foulkes estimate = -668.11964287 Ry estimated scf accuracy < 0.06073531 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-05, avg # of iterations = 4.1 total cpu time spent up to now is 61.2 secs total energy = -668.10895193 Ry Harris-Foulkes estimate = -668.11227886 Ry estimated scf accuracy < 0.01659711 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 3.5 total cpu time spent up to now is 69.5 secs total energy = -668.10970094 Ry Harris-Foulkes estimate = -668.11107432 Ry estimated scf accuracy < 0.00531624 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-06, avg # of iterations = 8.2 total cpu time spent up to now is 79.7 secs total energy = -668.11039576 Ry Harris-Foulkes estimate = -668.11049564 Ry estimated scf accuracy < 0.00040593 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.51E-07, avg # of iterations = 5.5 total cpu time spent up to now is 89.1 secs total energy = -668.11045927 Ry Harris-Foulkes estimate = -668.11046695 Ry estimated scf accuracy < 0.00003179 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-08, avg # of iterations = 3.1 total cpu time spent up to now is 97.8 secs total energy = -668.11046509 Ry Harris-Foulkes estimate = -668.11046552 Ry estimated scf accuracy < 0.00000151 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 3.6 total cpu time spent up to now is 107.4 secs total energy = -668.11046544 Ry Harris-Foulkes estimate = -668.11046547 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 2.6 total cpu time spent up to now is 115.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26729 PWs) bands (ev): -72.8649 -72.8649 -72.8619 -72.8619 -42.6738 -42.6738 -42.6645 -42.6645 -41.5383 -41.5383 -41.5251 -41.5251 -41.3555 -41.3555 -41.3526 -41.3526 -15.2163 -15.2163 -15.2026 -15.2026 -10.4275 -10.4275 -9.9812 -9.9812 -9.8693 -9.8693 -9.8673 -9.8673 -9.7415 -9.7415 -9.7414 -9.7414 -4.0470 -4.0470 -3.9694 -3.9694 -2.6726 -2.6726 -2.6716 -2.6716 -2.5373 -2.5373 -2.5246 -2.5246 -0.4261 -0.4261 0.1631 0.1631 0.4214 0.4214 1.0826 1.0826 1.2130 1.2130 1.2824 1.2824 1.3465 1.3465 1.6267 1.6267 1.7300 1.7300 1.8170 1.8170 1.8605 1.8605 2.1719 2.1719 2.4530 2.4530 2.5817 2.5817 2.7000 2.7000 3.1069 3.1069 3.2187 3.2187 3.2892 3.2892 4.5398 4.5398 5.2623 5.2623 5.2645 5.2645 5.5186 5.5186 5.5629 5.5629 5.7963 5.7963 6.2173 6.2173 6.2588 6.2588 6.7449 6.7449 6.7882 6.7882 7.8830 7.8830 9.2505 9.2505 9.5444 9.5446 9.5816 9.5841 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 0.9992 0.9992 0.9805 0.9805 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 0.2921 ( 26765 PWs) bands (ev): -72.8642 -72.8642 -72.8637 -72.8637 -42.6724 -42.6724 -42.6658 -42.6658 -41.5364 -41.5364 -41.5270 -41.5270 -41.3550 -41.3550 -41.3531 -41.3531 -15.2139 -15.2139 -15.2042 -15.2042 -10.3690 -10.3690 -10.0543 -10.0543 -9.8502 -9.8502 -9.8486 -9.8486 -9.7598 -9.7598 -9.7595 -9.7595 -4.0367 -4.0367 -3.9838 -3.9838 -2.6647 -2.6647 -2.6440 -2.6440 -2.5681 -2.5681 -2.5537 -2.5537 -0.2932 -0.2932 0.0302 0.0302 0.7306 0.7306 1.0385 1.0385 1.1515 1.1515 1.1896 1.1896 1.4150 1.4150 1.5430 1.5430 1.5857 1.5857 1.8804 1.8804 1.9100 1.9100 2.2029 2.2029 2.3943 2.3943 2.6755 2.6755 2.7846 2.7846 2.9463 2.9463 3.2051 3.2051 3.2378 3.2378 4.8087 4.8087 5.3195 5.3195 5.3456 5.3456 5.4923 5.4923 5.5316 5.5316 5.6356 5.6356 6.2873 6.2873 6.3119 6.3119 6.6216 6.6216 6.6547 6.6547 8.5325 8.5325 8.9343 8.9343 8.9676 8.9676 8.9754 8.9754 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 0.9980 0.9980 0.1940 0.1940 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 0.0000-0.5843 ( 26700 PWs) bands (ev): -72.8628 -72.8628 -72.8628 -72.8628 -42.6691 -42.6691 -42.6691 -42.6691 -41.5317 -41.5317 -41.5317 -41.5317 -41.3540 -41.3540 -41.3540 -41.3540 -15.2086 -15.2086 -15.2086 -15.2086 -10.2188 -10.2188 -10.2188 -10.2188 -9.8046 -9.8046 -9.8046 -9.8046 -9.8037 -9.8037 -9.8037 -9.8037 -4.0125 -4.0125 -4.0125 -4.0125 -2.6277 -2.6277 -2.6277 -2.6277 -2.6003 -2.6003 -2.6003 -2.6003 -0.0746 -0.0746 -0.0746 -0.0746 1.0661 1.0661 1.0661 1.0661 1.1602 1.1602 1.1602 1.1602 1.3322 1.3322 1.3322 1.3322 1.7360 1.7360 1.7360 1.7360 1.7774 1.7774 1.7774 1.7774 2.7742 2.7742 2.7742 2.7742 3.0050 3.0050 3.0050 3.0050 3.0836 3.0836 3.0836 3.0836 5.2477 5.2477 5.2477 5.2477 5.4174 5.4174 5.4174 5.4174 5.4694 5.4694 5.4694 5.4694 6.4382 6.4382 6.4382 6.4382 6.4444 6.4444 6.4444 6.4444 9.0881 9.0881 9.0882 9.0887 9.0906 9.0906 9.2433 9.2443 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 ( 26725 PWs) bands (ev): -72.8645 -72.8645 -72.8620 -72.8620 -42.6738 -42.6738 -42.6645 -42.6645 -41.5383 -41.5383 -41.5251 -41.5251 -41.3555 -41.3555 -41.3526 -41.3526 -15.2140 -15.2140 -15.2038 -15.2038 -10.4152 -10.4152 -9.9633 -9.9633 -9.8935 -9.8935 -9.8722 -9.8722 -9.7642 -9.7642 -9.7397 -9.7397 -4.0192 -4.0192 -3.9639 -3.9639 -2.6395 -2.6395 -2.6026 -2.6026 -2.5308 -2.5308 -2.5102 -2.5102 -0.2795 -0.2795 0.1202 0.1202 0.5464 0.5464 1.0095 1.0095 1.1965 1.1965 1.2720 1.2720 1.3467 1.3467 1.5696 1.5696 1.7454 1.7454 1.8365 1.8365 1.8756 1.8756 2.0142 2.0142 2.3316 2.3316 2.4245 2.4245 2.5479 2.5479 2.9175 2.9175 3.0991 3.0991 3.1735 3.1735 4.5882 4.5882 5.2699 5.2699 5.2739 5.2739 5.5345 5.5345 5.6173 5.6173 5.7943 5.7943 6.2342 6.2342 6.2778 6.2778 6.5478 6.5478 6.7644 6.7644 8.4704 8.4704 9.4772 9.4772 9.6570 9.6572 9.6689 9.6690 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 0.9975 0.9975 0.4803 0.4803 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 0.2921 ( 26710 PWs) bands (ev): -72.8638 -72.8638 -72.8622 -72.8622 -42.6724 -42.6724 -42.6658 -42.6658 -41.5364 -41.5364 -41.5270 -41.5270 -41.3550 -41.3550 -41.3530 -41.3530 -15.2121 -15.2121 -15.2049 -15.2049 -10.3545 -10.3545 -10.0350 -10.0350 -9.8765 -9.8765 -9.8525 -9.8525 -9.7848 -9.7848 -9.7588 -9.7588 -4.0115 -4.0115 -3.9736 -3.9736 -2.6253 -2.6253 -2.5920 -2.5920 -2.5583 -2.5583 -2.5230 -2.5230 -0.1718 -0.1718 0.1132 0.1132 0.7524 0.7524 0.9413 0.9413 1.1312 1.1312 1.1637 1.1638 1.4024 1.4024 1.5230 1.5230 1.5771 1.5771 1.7874 1.7874 1.9106 1.9106 2.2444 2.2444 2.2547 2.2547 2.5570 2.5570 2.6298 2.6298 2.7658 2.7658 3.0622 3.0622 3.1079 3.1079 4.8641 4.8641 5.3262 5.3262 5.3550 5.3550 5.5057 5.5057 5.5732 5.5732 5.6580 5.6580 6.2168 6.2168 6.3129 6.3129 6.4934 6.4934 6.6309 6.6309 9.0218 9.0218 9.1370 9.1370 9.3102 9.3102 9.3251 9.3252 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 0.9594 0.9594 0.0444 0.0444 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 0.2887-0.5843 ( 26744 PWs) bands (ev): -72.8636 -72.8636 -72.8636 -72.8636 -42.6691 -42.6691 -42.6691 -42.6691 -41.5317 -41.5317 -41.5317 -41.5317 -41.3541 -41.3541 -41.3541 -41.3541 -15.2081 -15.2081 -15.2081 -15.2081 -10.2006 -10.2006 -10.2006 -10.2006 -9.8321 -9.8321 -9.8321 -9.8321 -9.8054 -9.8054 -9.8054 -9.8054 -3.9936 -3.9936 -3.9936 -3.9936 -2.5982 -2.5982 -2.5982 -2.5982 -2.5593 -2.5593 -2.5593 -2.5593 0.0308 0.0308 0.0308 0.0308 0.9600 0.9600 0.9600 0.9600 1.1458 1.1458 1.1458 1.1458 1.3793 1.3793 1.3793 1.3793 1.6784 1.6784 1.6784 1.6784 1.7717 1.7717 1.7717 1.7717 2.6202 2.6202 2.6202 2.6202 2.8479 2.8479 2.8479 2.8479 2.9836 2.9836 2.9836 2.9836 5.2878 5.2878 5.2878 5.2878 5.4197 5.4197 5.4197 5.4197 5.4844 5.4844 5.4844 5.4844 6.3178 6.3178 6.3178 6.3178 6.4280 6.4280 6.4280 6.4280 9.3041 9.3041 9.3041 9.3041 9.4707 9.4707 9.4708 9.4708 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 0.9999 0.9999 0.9999 0.9999 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 ( 26704 PWs) bands (ev): -72.8633 -72.8633 -72.8625 -72.8625 -42.6738 -42.6738 -42.6644 -42.6644 -41.5383 -41.5383 -41.5251 -41.5251 -41.3554 -41.3554 -41.3526 -41.3526 -15.2106 -15.2106 -15.2061 -15.2061 -10.4016 -10.4016 -9.9501 -9.9501 -9.9071 -9.9071 -9.8760 -9.8760 -9.7950 -9.7950 -9.7381 -9.7381 -3.9848 -3.9848 -3.9653 -3.9653 -2.5963 -2.5963 -2.5462 -2.5462 -2.5119 -2.5119 -2.4995 -2.4995 -0.1080 -0.1080 0.0776 0.0776 0.7357 0.7357 0.8727 0.8727 1.1976 1.1976 1.2948 1.2948 1.3328 1.3328 1.5467 1.5467 1.7390 1.7390 1.8097 1.8097 1.8483 1.8483 1.8922 1.8922 2.1496 2.1496 2.2135 2.2135 2.3955 2.3955 2.8043 2.8043 3.0532 3.0532 3.0700 3.0700 4.6243 4.6243 5.2771 5.2771 5.2840 5.2840 5.5353 5.5353 5.6738 5.6738 5.7971 5.7971 6.2464 6.2464 6.3004 6.3004 6.3764 6.3764 6.7661 6.7661 9.3602 9.3603 9.4118 9.4119 9.5723 9.5723 9.6495 9.6496 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 0.9974 0.9974 0.0143 0.0143 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 0.2921 ( 26716 PWs) bands (ev): -72.8640 -72.8640 -72.8623 -72.8623 -42.6724 -42.6724 -42.6658 -42.6658 -41.5364 -41.5364 -41.5271 -41.5271 -41.3550 -41.3550 -41.3530 -41.3530 -15.2096 -15.2096 -15.2064 -15.2064 -10.3383 -10.3383 -10.0121 -10.0121 -9.9028 -9.9028 -9.8556 -9.8556 -9.8162 -9.8162 -9.7581 -9.7581 -3.9819 -3.9819 -3.9680 -3.9680 -2.5913 -2.5913 -2.5569 -2.5569 -2.5111 -2.5111 -2.5017 -2.5017 -0.0328 -0.0328 0.2044 0.2044 0.7773 0.7773 0.8314 0.8314 1.1301 1.1301 1.1656 1.1656 1.4123 1.4123 1.4578 1.4578 1.5763 1.5763 1.6608 1.6608 1.9273 1.9273 2.0456 2.0456 2.2797 2.2797 2.4442 2.4442 2.4879 2.4879 2.5799 2.5799 2.9521 2.9521 3.0278 3.0278 4.9074 4.9074 5.3261 5.3261 5.3613 5.3613 5.5041 5.5041 5.6149 5.6149 5.6788 5.6788 6.1433 6.1433 6.3204 6.3204 6.3742 6.3742 6.6243 6.6243 9.4306 9.4306 9.4984 9.4984 9.7846 9.7846 9.8500 9.8500 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 0.5241 0.5241 0.0099 0.0099 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 = 0.0000-0.5774-0.5843 ( 26644 PWs) bands (ev): -72.8618 -72.8618 -72.8618 -72.8618 -42.6691 -42.6691 -42.6691 -42.6691 -41.5317 -41.5317 -41.5317 -41.5317 -41.3540 -41.3540 -41.3540 -41.3540 -15.2076 -15.2076 -15.2076 -15.2076 -10.1793 -10.1793 -10.1793 -10.1793 -9.8631 -9.8631 -9.8631 -9.8631 -9.8066 -9.8066 -9.8066 -9.8066 -3.9748 -3.9748 -3.9748 -3.9748 -2.5769 -2.5769 -2.5769 -2.5769 -2.5069 -2.5069 -2.5069 -2.5069 0.1499 0.1499 0.1499 0.1499 0.8585 0.8585 0.8585 0.8585 1.1547 1.1547 1.1547 1.1547 1.4217 1.4217 1.4217 1.4217 1.5766 1.5766 1.5766 1.5766 1.7810 1.7810 1.7810 1.7810 2.4469 2.4469 2.4469 2.4469 2.6779 2.6779 2.6779 2.6779 2.9332 2.9332 2.9332 2.9332 5.3263 5.3263 5.3263 5.3263 5.4335 5.4335 5.4335 5.4335 5.5093 5.5093 5.5093 5.5093 6.2141 6.2141 6.2141 6.2141 6.4213 6.4213 6.4213 6.4213 9.7672 9.7672 9.7672 9.7672 9.9085 9.9085 9.9085 9.9085 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 0.9996 0.9996 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 26730 PWs) bands (ev): -72.8640 -72.8640 -72.8627 -72.8627 -42.6738 -42.6738 -42.6645 -42.6645 -41.5383 -41.5383 -41.5251 -41.5251 -41.3554 -41.3554 -41.3526 -41.3526 -15.2107 -15.2107 -15.2061 -15.2061 -10.4014 -10.4014 -9.9391 -9.9391 -9.9150 -9.9150 -9.8902 -9.8902 -9.7735 -9.7735 -9.7488 -9.7488 -3.9864 -3.9864 -3.9635 -3.9635 -2.5915 -2.5915 -2.5450 -2.5450 -2.5230 -2.5230 -2.4960 -2.4960 -0.0994 -0.0994 0.0767 0.0767 0.7270 0.7270 0.9156 0.9156 1.1602 1.1602 1.2213 1.2213 1.3473 1.3473 1.5337 1.5337 1.7069 1.7069 1.8469 1.8469 1.8885 1.8885 1.9125 1.9125 2.1795 2.1795 2.2704 2.2704 2.4114 2.4114 2.7528 2.7528 3.0035 3.0035 3.0487 3.0487 4.6282 4.6282 5.2760 5.2760 5.2819 5.2819 5.5665 5.5665 5.6460 5.6460 5.7951 5.7951 6.2493 6.2493 6.2920 6.2920 6.4734 6.4734 6.6553 6.6553 9.1802 9.1802 9.3265 9.3265 9.9995 9.9996 10.1298 10.2144 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 0.9747 0.9747 0.1007 0.1007 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 0.2921 ( 26711 PWs) bands (ev): -72.8639 -72.8639 -72.8621 -72.8621 -42.6724 -42.6724 -42.6658 -42.6658 -41.5364 -41.5364 -41.5271 -41.5271 -41.3550 -41.3550 -41.3530 -41.3530 -15.2096 -15.2096 -15.2064 -15.2064 -10.3381 -10.3381 -10.0101 -10.0101 -9.8992 -9.8992 -9.8770 -9.8770 -9.7913 -9.7913 -9.7674 -9.7674 -3.9828 -3.9828 -3.9668 -3.9668 -2.5835 -2.5835 -2.5521 -2.5521 -2.5253 -2.5253 -2.5022 -2.5022 -0.0226 -0.0226 0.2040 0.2040 0.7904 0.7904 0.8544 0.8544 1.0827 1.0827 1.1211 1.1211 1.3688 1.3688 1.4939 1.4939 1.5493 1.5493 1.7488 1.7488 1.8994 1.8994 2.1148 2.1148 2.2843 2.2843 2.4135 2.4135 2.4846 2.4846 2.6625 2.6625 2.9007 2.9007 2.9619 2.9619 4.9128 4.9128 5.3299 5.3299 5.3601 5.3601 5.5270 5.5270 5.5951 5.5951 5.6746 5.6746 6.1817 6.1817 6.2616 6.2616 6.4535 6.4535 6.5617 6.5617 9.4921 9.4921 9.5626 9.5627 9.6255 9.6256 9.8864 9.8864 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 0.9986 0.9986 0.8249 0.8249 0.0135 0.0135 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 0.4330-0.5843 ( 26700 PWs) bands (ev): -72.8628 -72.8628 -72.8628 -72.8628 -42.6691 -42.6691 -42.6691 -42.6691 -41.5317 -41.5317 -41.5317 -41.5317 -41.3540 -41.3540 -41.3540 -41.3540 -15.2076 -15.2076 -15.2076 -15.2076 -10.1791 -10.1791 -10.1787 -10.1787 -9.8666 -9.8666 -9.8662 -9.8662 -9.8042 -9.8042 -9.8034 -9.8034 -3.9766 -3.9766 -3.9727 -3.9727 -2.5730 -2.5730 -2.5641 -2.5641 -2.5167 -2.5167 -2.5165 -2.5165 0.1481 0.1481 0.1661 0.1661 0.8788 0.8788 0.8863 0.8863 1.0329 1.0329 1.1651 1.1651 1.3748 1.3748 1.4548 1.4548 1.5915 1.5915 1.6239 1.6239 1.7360 1.7360 1.8255 1.8255 2.4495 2.4495 2.5234 2.5234 2.7118 2.7118 2.7332 2.7332 2.8125 2.8125 2.8708 2.8708 5.3320 5.3320 5.3339 5.3339 5.4126 5.4126 5.4420 5.4420 5.4887 5.4887 5.5094 5.5094 6.2591 6.2591 6.2625 6.2625 6.3655 6.3655 6.3702 6.3702 9.7721 9.7722 9.8017 9.8018 9.8507 9.8508 9.8631 9.8632 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 0.9999 0.9999 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6162 ev ! total energy = -668.11046547 Ry Harris-Foulkes estimate = -668.11046547 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -510.32641987 Ry hartree contribution = 281.97827273 Ry xc contribution = -110.22925210 Ry ewald contribution = -329.53232624 Ry smearing contrib. (-TS) = -0.00073998 Ry convergence has been achieved in 11 iterations Writing output data file CsMnBr3.save init_run : 2.90s CPU 3.02s WALL ( 1 calls) electrons : 109.41s CPU 111.67s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 2.43s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 94.02s CPU 96.09s WALL ( 12 calls) sum_band : 12.90s CPU 13.05s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.09s WALL ( 12 calls) newd : 2.47s CPU 2.47s WALL ( 12 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.36s WALL ( 300 calls) cegterg : 88.40s CPU 90.31s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.18s WALL ( 144 calls) addusdens : 0.12s CPU 0.12s WALL ( 12 calls) Called by *egterg: h_psi : 58.92s CPU 59.61s WALL ( 725 calls) s_psi : 2.36s CPU 2.37s WALL ( 725 calls) g_psi : 0.11s CPU 0.11s WALL ( 569 calls) cdiaghg : 17.53s CPU 17.68s WALL ( 701 calls) cegterg:over : 4.20s CPU 4.18s WALL ( 569 calls) cegterg:upda : 3.52s CPU 3.48s WALL ( 569 calls) cegterg:last : 1.41s CPU 1.39s WALL ( 144 calls) cdiaghg:chol : 0.70s CPU 0.76s WALL ( 701 calls) cdiaghg:inve : 0.56s CPU 0.53s WALL ( 701 calls) cdiaghg:para : 1.23s CPU 1.24s WALL ( 1402 calls) Called by h_psi: h_psi:vloc : 50.42s CPU 51.04s WALL ( 725 calls) h_psi:vnl : 8.36s CPU 8.38s WALL ( 725 calls) add_vuspsi : 4.32s CPU 4.34s WALL ( 725 calls) General routines calbec : 5.58s CPU 5.56s WALL ( 869 calls) fft : 0.17s CPU 0.20s WALL ( 230 calls) fftw : 59.04s CPU 59.78s WALL ( 185436 calls) Parallel routines fft_scatter : 34.97s CPU 35.49s WALL ( 185666 calls) PWSCF : 1m59.57s CPU 2m 3.70s WALL This run was terminated on: 4:17: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=