Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:14:59 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 2683 2683 378 Max 62 62 17 2688 2688 383 Sum 4339 4339 1177 193333 193333 27287 bravais-lattice index = 14 lattice parameter (alat) = 14.0429 a.u. unit-cell volume = 2001.6946 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 14.042932 celldm(2)= 1.000000 celldm(3)= 0.834630 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 0.834630 ) 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 1.198136 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Ni 10.00 58.69340 Ni( 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 ) ( -0.4173148 ) 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 ) ( 0.4173148 ) 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 ) ( -0.4173148 ) 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 ) ( -0.4173148 ) 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 ) ( 0.4173148 ) 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 ) ( 0.4173148 ) 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 ) ( 0.4173148 ) 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 ) ( -0.4173148 ) 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 ) ( 0.4173148 ) 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 ) ( 0.4173148 ) 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 ) ( -0.4173148 ) 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 ) ( -0.4173148 ) 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 0.2995340), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5990681), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2995340), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5990681), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2995340), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5990681), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2995340), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5990681), 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: 193333 G-vectors FFT dimensions: ( 80, 80, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 688, 96) NL pseudopotentials 1.45 Mb ( 344, 276) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2688) G-vector shells 0.01 Mb ( 1318) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.03 Mb ( 688, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.81 Mb ( 276, 2, 96) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 79.92298, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 109.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 16.9 secs total energy = -458.72040195 Ry Harris-Foulkes estimate = -459.71224224 Ry estimated scf accuracy < 1.17892748 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 7.2 total cpu time spent up to now is 28.1 secs total energy = -451.11764886 Ry Harris-Foulkes estimate = -464.44577124 Ry estimated scf accuracy < 116.90186180 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 4.7 total cpu time spent up to now is 38.2 secs total energy = -459.59328012 Ry Harris-Foulkes estimate = -459.65070155 Ry estimated scf accuracy < 0.27994053 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 2.0 total cpu time spent up to now is 43.7 secs total energy = -459.59380588 Ry Harris-Foulkes estimate = -459.61245084 Ry estimated scf accuracy < 0.17299575 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 48.9 secs total energy = -459.59255580 Ry Harris-Foulkes estimate = -459.59853148 Ry estimated scf accuracy < 0.05092839 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-05, avg # of iterations = 3.5 total cpu time spent up to now is 54.9 secs total energy = -459.59067195 Ry Harris-Foulkes estimate = -459.59403737 Ry estimated scf accuracy < 0.02080335 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 3.6 total cpu time spent up to now is 61.1 secs total energy = -459.59160772 Ry Harris-Foulkes estimate = -459.59203051 Ry estimated scf accuracy < 0.00183306 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-06, avg # of iterations = 5.1 total cpu time spent up to now is 69.2 secs total energy = -459.59198822 Ry Harris-Foulkes estimate = -459.59200167 Ry estimated scf accuracy < 0.00005883 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-08, avg # of iterations = 3.7 total cpu time spent up to now is 76.7 secs total energy = -459.59200855 Ry Harris-Foulkes estimate = -459.59201050 Ry estimated scf accuracy < 0.00000463 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 83.8 secs total energy = -459.59200985 Ry Harris-Foulkes estimate = -459.59200986 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 4.0 total cpu time spent up to now is 92.8 secs total energy = -459.59200991 Ry Harris-Foulkes estimate = -459.59200993 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-11, avg # of iterations = 2.0 total cpu time spent up to now is 98.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24093 PWs) bands (ev): -14.5149 -14.5149 -14.4880 -14.4880 -10.1477 -10.1477 -9.5766 -9.5766 -9.5228 -9.5228 -9.5209 -9.5209 -9.3066 -9.3066 -9.3062 -9.3062 -3.4140 -3.4140 -3.2875 -3.2875 -2.1040 -2.1040 -2.1011 -2.1011 -1.8834 -1.8834 -1.8528 -1.8528 -0.4977 -0.4977 0.3437 0.3437 0.5697 0.5697 1.3983 1.3983 1.4993 1.4993 1.5176 1.5176 1.6204 1.6204 1.9119 1.9119 2.0168 2.0168 2.0602 2.0602 2.0655 2.0655 2.3211 2.3211 2.5214 2.5214 3.0653 3.0653 3.1283 3.1283 3.4601 3.4601 3.7142 3.7142 3.7229 3.7229 3.8130 3.8130 3.9308 3.9308 3.9503 3.9503 4.2822 4.2822 4.2945 4.2945 4.4160 4.4160 5.0042 5.0042 5.0802 5.0802 5.5725 5.5725 5.6500 5.6500 8.3677 8.3677 9.2409 9.2409 9.6548 9.6548 9.9121 9.9121 9.9581 9.9581 9.9916 9.9916 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 0.9985 0.9985 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 0.2995 ( 24159 PWs) bands (ev): -14.5096 -14.5096 -14.4906 -14.4906 -10.0768 -10.0768 -9.6752 -9.6752 -9.4906 -9.4906 -9.4890 -9.4890 -9.3375 -9.3375 -9.3371 -9.3371 -3.3982 -3.3982 -3.3148 -3.3148 -2.0995 -2.0995 -2.0477 -2.0477 -1.9405 -1.9405 -1.9218 -1.9218 -0.2948 -0.2948 0.0492 0.0492 1.0555 1.0555 1.3597 1.3597 1.4244 1.4244 1.4783 1.4783 1.6906 1.6906 1.7314 1.7314 1.8102 1.8102 2.0925 2.0925 2.1211 2.1211 2.6236 2.6236 2.6592 2.6592 2.8497 2.8497 3.1698 3.1698 3.4197 3.4197 3.6845 3.6845 3.7356 3.7356 3.8285 3.8285 3.9968 3.9968 4.0650 4.0650 4.2431 4.2431 4.2558 4.2558 4.3682 4.3682 5.1061 5.1061 5.1540 5.1540 5.4529 5.4529 5.5178 5.5178 8.7510 8.7510 9.0558 9.0558 9.4436 9.4436 9.4524 9.4524 10.0000 10.0001 10.1055 10.1055 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 0.9901 0.9901 0.7473 0.7473 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 0.0000-0.5991 ( 24166 PWs) bands (ev): -14.4989 -14.4989 -14.4989 -14.4989 -9.8897 -9.8897 -9.8897 -9.8897 -9.4135 -9.4135 -9.4135 -9.4135 -9.4126 -9.4126 -9.4126 -9.4126 -3.3631 -3.3631 -3.3631 -3.3631 -2.0460 -2.0460 -2.0460 -2.0460 -1.9937 -1.9937 -1.9937 -1.9937 -0.0370 -0.0370 -0.0370 -0.0370 1.3738 1.3738 1.3738 1.3738 1.4502 1.4502 1.4502 1.4502 1.6651 1.6651 1.6651 1.6651 1.9360 1.9360 1.9360 1.9360 1.9434 1.9434 1.9434 1.9434 3.2044 3.2044 3.2044 3.2044 3.4462 3.4462 3.4462 3.4462 3.4527 3.4527 3.4527 3.4527 4.0648 4.0648 4.0648 4.0648 4.1572 4.1572 4.1572 4.1572 4.2438 4.2438 4.2438 4.2438 5.2655 5.2655 5.2655 5.2655 5.2811 5.2811 5.2811 5.2811 9.0972 9.0972 9.0972 9.0972 9.6238 9.6238 9.6238 9.6238 9.6286 9.6286 9.6286 9.6286 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 0.0008 0.0008 0.0008 0.0008 0.0003 0.0003 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 0.2887-0.0000 ( 24161 PWs) bands (ev): -14.5103 -14.5103 -14.4904 -14.4904 -10.1323 -10.1323 -9.5728 -9.5728 -9.5366 -9.5366 -9.5284 -9.5284 -9.3382 -9.3382 -9.3028 -9.3028 -3.3705 -3.3705 -3.2809 -3.2809 -2.0475 -2.0475 -1.9980 -1.9980 -1.8673 -1.8673 -1.8458 -1.8458 -0.3114 -0.3114 0.2561 0.2561 0.7154 0.7154 1.2967 1.2967 1.4785 1.4785 1.5012 1.5012 1.6332 1.6332 1.8235 1.8235 2.0205 2.0205 2.0847 2.0847 2.0968 2.0968 2.1701 2.1701 2.4281 2.4281 2.8517 2.8517 2.8889 2.8889 3.4061 3.4061 3.5330 3.5330 3.6558 3.6558 3.6797 3.6797 3.9310 3.9310 3.9546 3.9546 4.2651 4.2651 4.3266 4.3266 4.4380 4.4380 5.0358 5.0358 5.1088 5.1088 5.3379 5.3379 5.6011 5.6011 9.0154 9.0154 9.1943 9.1943 10.1099 10.1099 10.2228 10.2228 10.2717 10.2717 10.4904 10.4904 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 0.9999 0.9999 0.9879 0.9879 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 0.2995 ( 24171 PWs) bands (ev): -14.5062 -14.5062 -14.4921 -14.4921 -10.0570 -10.0570 -9.6477 -9.6477 -9.5295 -9.5295 -9.4951 -9.4951 -9.3746 -9.3746 -9.3354 -9.3354 -3.3582 -3.3582 -3.2987 -3.2987 -2.0249 -2.0249 -1.9806 -1.9806 -1.9254 -1.9254 -1.8683 -1.8683 -0.1640 -0.1640 0.1577 0.1577 1.0492 1.0492 1.2108 1.2108 1.4000 1.4000 1.4368 1.4368 1.6634 1.6634 1.7150 1.7150 1.8014 1.8014 1.9793 1.9793 2.1195 2.1195 2.5202 2.5202 2.6670 2.6670 2.7603 2.7603 2.9711 2.9711 3.1871 3.1871 3.5087 3.5087 3.5653 3.5653 3.9022 3.9022 3.9950 3.9950 4.0825 4.0825 4.2355 4.2355 4.2819 4.2819 4.3982 4.3982 5.0440 5.0440 5.1530 5.1530 5.2828 5.2828 5.4701 5.4701 9.0412 9.0412 9.4604 9.4604 9.8350 9.8350 9.8481 9.8481 10.2938 10.2938 10.6323 10.6324 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 0.9999 0.9999 0.7601 0.7601 0.0002 0.0002 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 0.2887-0.5991 ( 24188 PWs) bands (ev): -14.4979 -14.4979 -14.4979 -14.4979 -9.8624 -9.8624 -9.8624 -9.8624 -9.4562 -9.4562 -9.4562 -9.4562 -9.4149 -9.4149 -9.4149 -9.4149 -3.3316 -3.3316 -3.3316 -3.3316 -1.9894 -1.9894 -1.9894 -1.9894 -1.9322 -1.9322 -1.9322 -1.9322 0.0745 0.0745 0.0745 0.0745 1.2100 1.2100 1.2100 1.2100 1.4350 1.4350 1.4350 1.4350 1.6943 1.6943 1.6943 1.6943 1.8803 1.8803 1.8803 1.8803 1.9480 1.9480 1.9480 1.9480 3.0247 3.0247 3.0247 3.0247 3.2302 3.2302 3.2302 3.2302 3.3822 3.3822 3.3822 3.3822 4.0911 4.0911 4.0911 4.0911 4.1572 4.1572 4.1572 4.1572 4.2733 4.2733 4.2733 4.2733 5.1297 5.1297 5.1297 5.1297 5.2667 5.2667 5.2667 5.2667 9.4162 9.4162 9.4162 9.4162 9.9462 9.9462 9.9462 9.9462 10.0464 10.0464 10.0464 10.0464 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 0.9462 0.9462 0.9462 0.9462 0.0007 0.0007 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 24198 PWs) bands (ev): -14.5036 -14.5036 -14.4950 -14.4950 -10.1147 -10.1147 -9.6127 -9.6127 -9.5348 -9.5348 -9.4894 -9.4894 -9.3902 -9.3902 -9.2995 -9.2995 -3.3158 -3.3158 -3.2860 -3.2860 -1.9712 -1.9712 -1.8957 -1.8957 -1.8553 -1.8553 -1.8386 -1.8386 -0.0872 -0.0872 0.1716 0.1716 0.9592 0.9592 1.0755 1.0755 1.4947 1.4947 1.5109 1.5109 1.6043 1.6043 1.8209 1.8209 1.8479 1.8479 2.0970 2.0970 2.1022 2.1022 2.1166 2.1166 2.3113 2.3113 2.5283 2.5283 2.7199 2.7199 3.3090 3.3090 3.4703 3.4703 3.5414 3.5414 3.6566 3.6566 3.9308 3.9308 3.9582 3.9582 4.2431 4.2431 4.3363 4.3363 4.4603 4.4603 5.0628 5.0628 5.1180 5.1180 5.1375 5.1375 5.5931 5.5931 9.1119 9.1119 9.9889 9.9889 10.1765 10.1765 10.2475 10.2475 10.6082 10.6082 10.7579 10.7579 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 0.9996 0.9996 0.9766 0.9766 0.9088 0.9088 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 0.2995 ( 24190 PWs) bands (ev): -14.5012 -14.5012 -14.4950 -14.4950 -10.0337 -10.0337 -9.6241 -9.6241 -9.5529 -9.5529 -9.5002 -9.5002 -9.4274 -9.4274 -9.3337 -9.3337 -3.3110 -3.3110 -3.2901 -3.2901 -1.9643 -1.9643 -1.9152 -1.9152 -1.8577 -1.8577 -1.8390 -1.8390 -0.0086 -0.0086 0.2869 0.2869 1.0012 1.0012 1.0779 1.0779 1.4004 1.4004 1.4359 1.4359 1.6165 1.6165 1.6799 1.6799 1.7753 1.7753 1.8286 1.8286 2.1370 2.1370 2.3269 2.3269 2.6750 2.6750 2.6870 2.6870 2.8090 2.8090 2.9754 2.9754 3.3507 3.3507 3.4845 3.4845 3.9369 3.9369 3.9927 3.9927 4.0966 4.0966 4.2234 4.2234 4.2945 4.2945 4.4224 4.4224 4.9755 4.9755 5.1236 5.1236 5.1669 5.1669 5.4571 5.4571 9.4298 9.4298 9.7450 9.7450 10.3736 10.3736 10.4475 10.4475 10.7353 10.7353 10.8972 10.8972 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 0.9651 0.9651 0.5341 0.5341 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 = 0.0000-0.5774-0.5991 ( 24160 PWs) bands (ev): -14.4969 -14.4969 -14.4969 -14.4969 -9.8282 -9.8282 -9.8282 -9.8282 -9.5063 -9.5063 -9.5063 -9.5063 -9.4167 -9.4167 -9.4167 -9.4167 -3.3003 -3.3003 -3.3003 -3.3003 -1.9457 -1.9457 -1.9457 -1.9457 -1.8495 -1.8495 -1.8495 -1.8495 0.2011 0.2011 0.2011 0.2011 1.0634 1.0634 1.0634 1.0634 1.4408 1.4408 1.4408 1.4408 1.6520 1.6520 1.6520 1.6520 1.8391 1.8391 1.8391 1.8391 1.9530 1.9530 1.9530 1.9530 2.8287 2.8287 2.8287 2.8287 3.0320 3.0320 3.0320 3.0320 3.3416 3.3416 3.3416 3.3416 4.0927 4.0927 4.0927 4.0927 4.1754 4.1754 4.1754 4.1754 4.3012 4.3012 4.3012 4.3012 4.9986 4.9986 4.9986 4.9986 5.2603 5.2603 5.2603 5.2603 9.8257 9.8257 9.8257 9.8257 10.4370 10.4370 10.4370 10.4370 10.5183 10.5183 10.5183 10.5183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0012 0.0012 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 ( 24254 PWs) bands (ev): -14.5037 -14.5037 -14.4949 -14.4949 -10.1143 -10.1143 -9.5909 -9.5909 -9.5678 -9.5678 -9.4951 -9.4951 -9.3557 -9.3557 -9.3173 -9.3173 -3.3192 -3.3192 -3.2823 -3.2823 -1.9689 -1.9689 -1.8935 -1.8935 -1.8695 -1.8695 -1.8320 -1.8320 -0.0781 -0.0781 0.1687 0.1687 0.9294 0.9294 1.1747 1.1747 1.3330 1.3330 1.5075 1.5075 1.6462 1.6462 1.7870 1.7870 1.9226 1.9226 2.0985 2.0985 2.1151 2.1151 2.1257 2.1257 2.2725 2.2725 2.6563 2.6563 2.7247 2.7247 3.1705 3.1705 3.4793 3.4793 3.5557 3.5557 3.6192 3.6192 3.9309 3.9309 3.9589 3.9589 4.2867 4.2867 4.3266 4.3266 4.4458 4.4458 5.0649 5.0649 5.1360 5.1360 5.2448 5.2448 5.4607 5.4607 9.0305 9.0305 9.9257 9.9257 10.6736 10.6736 10.7329 10.7329 10.7428 10.7428 10.9076 10.9077 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 0.9995 0.9995 0.9176 0.9176 0.0037 0.0037 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 0.2995 ( 24188 PWs) bands (ev): -14.5012 -14.5012 -14.4950 -14.4950 -10.0333 -10.0333 -9.6084 -9.6084 -9.5659 -9.5659 -9.5266 -9.5266 -9.3882 -9.3882 -9.3495 -9.3495 -3.3127 -3.3127 -3.2878 -3.2878 -1.9530 -1.9530 -1.9050 -1.9050 -1.8814 -1.8814 -1.8421 -1.8421 0.0045 0.0045 0.2852 0.2852 1.0159 1.0159 1.1201 1.1201 1.3033 1.3033 1.3778 1.3778 1.5808 1.5808 1.7271 1.7271 1.7776 1.7776 1.9369 1.9369 2.1081 2.1081 2.3894 2.3894 2.6239 2.6239 2.6867 2.6867 2.8065 2.8065 3.0677 3.0677 3.3240 3.3240 3.3707 3.3707 3.9456 3.9456 3.9930 3.9930 4.1000 4.1000 4.2538 4.2538 4.2881 4.2881 4.4092 4.4092 5.0051 5.0051 5.0836 5.0836 5.2490 5.2490 5.3747 5.3747 9.3911 9.3911 9.8765 9.8765 10.2052 10.2052 10.6104 10.6104 10.8760 10.8760 10.9700 10.9700 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 0.9981 0.9981 0.0027 0.0027 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 0.4330-0.5991 ( 24168 PWs) bands (ev): -14.4969 -14.4969 -14.4969 -14.4969 -9.8274 -9.8274 -9.8270 -9.8270 -9.5118 -9.5118 -9.5116 -9.5116 -9.4127 -9.4127 -9.4120 -9.4120 -3.3026 -3.3026 -3.2972 -3.2972 -1.9369 -1.9369 -1.9251 -1.9251 -1.8677 -1.8677 -1.8673 -1.8673 0.1982 0.1982 0.2186 0.2186 1.0919 1.0919 1.0968 1.0968 1.2841 1.2841 1.4186 1.4186 1.6485 1.6485 1.7467 1.7467 1.8320 1.8320 1.8717 1.8717 1.9250 1.9250 1.9828 1.9828 2.8274 2.8274 2.9001 2.9001 3.0734 3.0734 3.0985 3.0985 3.1986 3.1986 3.2629 3.2629 4.0830 4.0830 4.1357 4.1357 4.1597 4.1597 4.1864 4.1864 4.2663 4.2663 4.3159 4.3159 5.0482 5.0482 5.0617 5.0617 5.1979 5.1979 5.2091 5.2091 9.8210 9.8210 9.8483 9.8483 10.4650 10.4650 10.4746 10.4746 10.5538 10.5538 10.5687 10.5687 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 0.9999 0.9999 0.9996 0.9996 0.1049 0.1049 0.0490 0.0490 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 5.1687 ev ! total energy = -459.59200992 Ry Harris-Foulkes estimate = -459.59200992 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -165.64586559 Ry hartree contribution = 132.92280457 Ry xc contribution = -148.37300363 Ry ewald contribution = -278.49523377 Ry smearing contrib. (-TS) = -0.00071150 Ry convergence has been achieved in 12 iterations Writing output data file CsNiBr3.save init_run : 6.40s CPU 6.59s WALL ( 1 calls) electrons : 87.44s CPU 89.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.85s CPU 1.93s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 74.68s CPU 75.43s WALL ( 12 calls) sum_band : 9.64s CPU 9.74s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.07s CPU 0.07s WALL ( 13 calls) newd : 3.04s CPU 3.07s WALL ( 13 calls) mix_rho : 0.06s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.30s WALL ( 300 calls) cegterg : 69.93s CPU 70.55s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.48s WALL ( 144 calls) addusdens : 0.54s CPU 0.54s WALL ( 12 calls) Called by *egterg: h_psi : 45.72s CPU 46.37s WALL ( 688 calls) s_psi : 2.54s CPU 2.48s WALL ( 688 calls) g_psi : 0.10s CPU 0.11s WALL ( 532 calls) cdiaghg : 13.31s CPU 13.39s WALL ( 676 calls) cegterg:over : 3.45s CPU 3.51s WALL ( 532 calls) cegterg:upda : 3.06s CPU 3.01s WALL ( 532 calls) cegterg:last : 1.00s CPU 1.01s WALL ( 145 calls) cdiaghg:chol : 0.60s CPU 0.62s WALL ( 676 calls) cdiaghg:inve : 0.44s CPU 0.43s WALL ( 676 calls) cdiaghg:para : 0.90s CPU 0.86s WALL ( 1352 calls) Called by h_psi: h_psi:vloc : 38.21s CPU 38.81s WALL ( 688 calls) h_psi:vnl : 7.35s CPU 7.43s WALL ( 688 calls) add_vuspsi : 4.04s CPU 4.01s WALL ( 688 calls) General routines calbec : 4.51s CPU 4.62s WALL ( 832 calls) fft : 0.11s CPU 0.12s WALL ( 243 calls) fftw : 43.52s CPU 44.12s WALL ( 180796 calls) Parallel routines fft_scatter : 24.92s CPU 24.81s WALL ( 181039 calls) PWSCF : 1m39.70s CPU 1m44.25s WALL This run was terminated on: 4:16:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=