Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:25 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 37 31 8 1497 1109 160 Max 38 32 9 1506 1123 169 Sum 2725 2233 625 108167 80261 11789 bravais-lattice index = 14 lattice parameter (alat) = 12.7557 a.u. unit-cell volume = 1681.5432 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 12.755650 celldm(2)= 1.000000 celldm(3)= 0.935556 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 0.935556 ) 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 1.068884 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Br 7.00 79.90400 Br( 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 ) ( 0.4677778 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4677778 ) 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 ) ( 0.4677778 ) 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 ) ( 0.4677778 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4677778 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4677778 ) 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 ) ( 0.4677778 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4677778 ) 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 ) ( 0.4677778 ) 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 ) ( 0.4677778 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4677778 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4677778 ) 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 0.2672209), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5344418), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2672209), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5344418), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2672209), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5344418), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2672209), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5344418), 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: 108167 G-vectors FFT dimensions: ( 64, 64, 60) Smooth grid: 80261 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 292, 60) NL pseudopotentials 0.26 Mb ( 146, 116) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1506) G-vector shells 0.01 Mb ( 762) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.07 Mb ( 292, 240) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.21 Mb ( 116, 2, 60) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 49.99553, renormalised to 50.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 21.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 2.9 total cpu time spent up to now is 7.2 secs total energy = -199.27429353 Ry Harris-Foulkes estimate = -199.36851475 Ry estimated scf accuracy < 0.17635051 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 2.8 total cpu time spent up to now is 9.8 secs total energy = -199.30226109 Ry Harris-Foulkes estimate = -199.33563765 Ry estimated scf accuracy < 0.05434701 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 3.3 total cpu time spent up to now is 12.5 secs total energy = -199.31406355 Ry Harris-Foulkes estimate = -199.32755557 Ry estimated scf accuracy < 0.03326068 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-05, avg # of iterations = 2.7 total cpu time spent up to now is 14.7 secs total energy = -199.32055163 Ry Harris-Foulkes estimate = -199.32065928 Ry estimated scf accuracy < 0.00057268 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 5.2 total cpu time spent up to now is 18.0 secs total energy = -199.32082749 Ry Harris-Foulkes estimate = -199.32084504 Ry estimated scf accuracy < 0.00008627 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 2.6 total cpu time spent up to now is 20.0 secs total energy = -199.32083141 Ry Harris-Foulkes estimate = -199.32083498 Ry estimated scf accuracy < 0.00000894 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 4.0 total cpu time spent up to now is 22.8 secs total energy = -199.32083441 Ry Harris-Foulkes estimate = -199.32083469 Ry estimated scf accuracy < 0.00000064 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 25.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10113 PWs) bands (ev): -11.7816 -11.7816 -11.2096 -11.2096 -11.2095 -11.2095 -11.1429 -11.1429 -11.0823 -11.0823 -11.0691 -11.0691 -1.4617 -1.4617 -1.2744 -1.2744 -0.9673 -0.9673 -0.7620 -0.7620 0.0851 0.0851 0.1044 0.1044 0.1572 0.1572 0.1777 0.1777 0.4830 0.4830 0.5622 0.5622 0.7412 0.7412 0.7536 0.7536 0.7541 0.7541 0.9794 0.9794 1.4645 1.4645 1.5821 1.5821 2.1503 2.1503 2.1746 2.1746 3.6014 3.6014 5.6522 5.6522 5.7506 5.7506 5.7953 5.7953 5.8116 5.8116 7.0265 7.0280 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 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 0.2672 ( 10053 PWs) bands (ev): -11.6949 -11.6949 -11.2447 -11.2447 -11.1902 -11.1902 -11.1884 -11.1884 -11.1003 -11.1003 -11.0891 -11.0891 -1.2279 -1.2279 -0.9471 -0.9471 -0.8329 -0.8329 -0.6170 -0.6170 -0.1996 -0.1996 -0.0954 -0.0954 -0.0418 -0.0418 0.2406 0.2406 0.2842 0.2842 0.4231 0.4231 0.4515 0.4515 0.7065 0.7065 1.1471 1.1471 1.2725 1.2725 1.3128 1.3128 1.4506 1.4506 1.8712 1.8712 2.1202 2.1202 4.1505 4.1505 5.6031 5.6031 5.6662 5.6662 5.6974 5.6974 5.6978 5.6978 6.8777 6.8777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5344 ( 10022 PWs) bands (ev): -11.4771 -11.4771 -11.4771 -11.4771 -11.1447 -11.1447 -11.1447 -11.1447 -11.1382 -11.1382 -11.1382 -11.1382 -0.6787 -0.6787 -0.6787 -0.6787 -0.5271 -0.5271 -0.5271 -0.5271 -0.3261 -0.3261 -0.3261 -0.3261 -0.0190 -0.0190 -0.0190 -0.0190 0.2407 0.2407 0.2407 0.2407 0.2447 0.2447 0.2447 0.2447 0.9771 0.9771 0.9771 0.9771 1.7027 1.7027 1.7027 1.7027 1.9221 1.9221 1.9221 1.9221 5.3470 5.3470 5.3470 5.3470 5.5434 5.5434 5.5434 5.5434 5.6199 5.6199 5.6199 5.6199 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 0.3618 0.3618 0.3618 0.3618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 10041 PWs) bands (ev): -11.7128 -11.7128 -11.2263 -11.2263 -11.2203 -11.2203 -11.1447 -11.1447 -11.1194 -11.1194 -11.0879 -11.0879 -1.4105 -1.4105 -1.1391 -1.1391 -0.8933 -0.8933 -0.6078 -0.6078 0.0030 0.0030 0.0829 0.0829 0.1443 0.1443 0.2243 0.2243 0.4087 0.4087 0.4943 0.4943 0.5820 0.5820 0.7237 0.7237 0.8257 0.8257 1.1123 1.1123 1.2933 1.2933 1.6759 1.6759 1.8508 1.8508 2.0466 2.0466 3.5613 3.5613 5.4820 5.4820 5.6903 5.6903 5.7769 5.7769 5.7970 5.7970 7.0843 7.0843 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 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 0.2672 ( 10056 PWs) bands (ev): -11.6314 -11.6314 -11.2377 -11.2377 -11.2082 -11.2082 -11.1745 -11.1745 -11.1517 -11.1517 -11.1162 -11.1162 -1.2374 -1.2374 -0.9242 -0.9242 -0.7746 -0.7746 -0.4921 -0.4921 -0.3271 -0.3271 -0.1388 -0.1388 0.0042 0.0042 0.1652 0.1652 0.3120 0.3120 0.4064 0.4064 0.5627 0.5627 0.9201 0.9201 1.0799 1.0799 1.1212 1.1212 1.3861 1.3861 1.5487 1.5487 1.6913 1.6913 1.9810 1.9810 4.1535 4.1535 5.4843 5.4843 5.6289 5.6289 5.6612 5.6612 5.6903 5.6903 6.9837 6.9837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5344 ( 10036 PWs) bands (ev): -11.4293 -11.4293 -11.4292 -11.4292 -11.1786 -11.1786 -11.1766 -11.1766 -11.1579 -11.1579 -11.1560 -11.1560 -0.8927 -0.8927 -0.8910 -0.8910 -0.5612 -0.5612 -0.5396 -0.5396 -0.2295 -0.2295 -0.1970 -0.1970 -0.0683 -0.0683 -0.0309 -0.0309 0.2185 0.2185 0.3031 0.3031 0.4263 0.4263 0.4529 0.4529 1.2320 1.2320 1.2417 1.2417 1.5575 1.5575 1.5987 1.5987 1.8071 1.8071 1.8299 1.8299 5.3608 5.3608 5.3658 5.3658 5.5065 5.5065 5.5196 5.5196 5.6205 5.6205 5.6303 5.6303 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 0.1704 0.1704 0.1247 0.1247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10026 PWs) bands (ev): -11.6163 -11.6163 -11.2804 -11.2804 -11.2126 -11.2126 -11.2026 -11.2026 -11.1470 -11.1470 -11.0690 -11.0690 -1.3855 -1.3855 -0.9531 -0.9531 -0.7258 -0.7258 -0.2485 -0.2485 -0.1355 -0.1355 -0.0582 -0.0582 0.1802 0.1802 0.2255 0.2255 0.3234 0.3234 0.4193 0.4193 0.4852 0.4852 0.4869 0.4869 0.6250 0.6250 1.0496 1.0496 1.4815 1.4815 1.5684 1.5684 1.8746 1.8746 2.0660 2.0660 3.4825 3.4825 5.2234 5.2234 5.6583 5.6583 5.7584 5.7584 5.7805 5.7805 7.1078 7.1078 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2672 ( 10024 PWs) bands (ev): -11.5402 -11.5402 -11.2694 -11.2694 -11.2215 -11.2215 -11.1933 -11.1933 -11.1618 -11.1618 -11.1454 -11.1454 -1.2451 -1.2451 -0.8344 -0.8344 -0.6238 -0.6238 -0.5104 -0.5104 -0.3795 -0.3795 -0.1570 -0.1570 0.0233 0.0233 0.0614 0.0614 0.2976 0.2976 0.3608 0.3608 0.7467 0.7467 0.8032 0.8032 1.0672 1.0672 1.0993 1.0993 1.3452 1.3452 1.5990 1.5990 1.7185 1.7185 1.9697 1.9697 4.1214 4.1214 5.2861 5.2861 5.6005 5.6005 5.6379 5.6379 5.6709 5.6709 7.0669 7.0670 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 0.9803 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5344 ( 10016 PWs) bands (ev): -11.3518 -11.3518 -11.3518 -11.3518 -11.2441 -11.2441 -11.2441 -11.2441 -11.1716 -11.1716 -11.1716 -11.1716 -0.9644 -0.9644 -0.9644 -0.9644 -0.5506 -0.5506 -0.5506 -0.5506 -0.4094 -0.4094 -0.4094 -0.4094 0.0579 0.0579 0.0579 0.0579 0.3903 0.3903 0.3903 0.3903 0.5529 0.5529 0.5529 0.5529 1.3301 1.3301 1.3301 1.3301 1.5819 1.5819 1.5819 1.5819 1.7761 1.7761 1.7761 1.7761 5.4074 5.4074 5.4074 5.4074 5.4561 5.4561 5.4561 5.4561 5.5636 5.5636 5.5636 5.5636 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 0.0066 0.0066 0.0066 0.0066 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 10036 PWs) bands (ev): -11.6184 -11.6184 -11.2496 -11.2496 -11.2422 -11.2422 -11.2050 -11.2050 -11.1414 -11.1414 -11.0713 -11.0713 -1.3017 -1.3017 -0.9531 -0.9531 -0.7920 -0.7920 -0.3857 -0.3857 -0.0990 -0.0990 -0.0283 -0.0283 0.0833 0.0833 0.1183 0.1183 0.2730 0.2730 0.3810 0.3810 0.4939 0.4939 0.7898 0.7898 0.8656 0.8656 1.0180 1.0180 1.4232 1.4232 1.4974 1.4974 1.8063 1.8063 2.0887 2.0887 3.4715 3.4715 5.3380 5.3380 5.5428 5.5428 5.7557 5.7557 5.7819 5.7819 7.2706 7.2706 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 0.5239 0.5239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2672 ( 10038 PWs) bands (ev): -11.5433 -11.5433 -11.2386 -11.2386 -11.2299 -11.2299 -11.2149 -11.2149 -11.1563 -11.1563 -11.1485 -11.1485 -1.1854 -1.1854 -0.8096 -0.8096 -0.7155 -0.7155 -0.4840 -0.4840 -0.3847 -0.3847 -0.2519 -0.2519 -0.0545 -0.0545 0.1862 0.1862 0.2778 0.2778 0.4148 0.4148 0.6434 0.6434 0.8648 0.8648 1.0490 1.0490 1.1197 1.1197 1.4573 1.4573 1.5479 1.5479 1.6851 1.6851 2.0030 2.0030 4.1091 4.1091 5.3688 5.3688 5.5220 5.5220 5.6256 5.6256 5.6775 5.6775 7.0850 7.0850 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 0.1026 0.1026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5344 ( 10032 PWs) bands (ev): -11.3588 -11.3588 -11.3588 -11.3588 -11.2164 -11.2164 -11.2164 -11.2164 -11.1924 -11.1924 -11.1924 -11.1924 -0.9080 -0.9080 -0.9080 -0.9080 -0.5989 -0.5989 -0.5989 -0.5989 -0.4628 -0.4628 -0.4628 -0.4628 0.1712 0.1712 0.1712 0.1712 0.3041 0.3041 0.3041 0.3041 0.5402 0.5402 0.5402 0.5402 1.3555 1.3555 1.3555 1.3555 1.5703 1.5703 1.5703 1.5703 1.8027 1.8027 1.8027 1.8027 5.3943 5.3943 5.3943 5.3943 5.4582 5.4582 5.4582 5.4582 5.5654 5.5654 5.5654 5.5654 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 0.0172 0.0172 0.0172 0.0172 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3393 ev ! total energy = -199.32083456 Ry Harris-Foulkes estimate = -199.32083456 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -17.49226955 Ry hartree contribution = 30.05648305 Ry xc contribution = -65.23898568 Ry ewald contribution = -146.64555204 Ry smearing contrib. (-TS) = -0.00051034 Ry convergence has been achieved in 8 iterations Writing output data file ZrBr3.save init_run : 1.05s CPU 1.19s WALL ( 1 calls) electrons : 21.92s CPU 22.44s WALL ( 1 calls) Called by init_run: wfcinit : 0.90s CPU 0.97s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 19.21s CPU 19.63s WALL ( 9 calls) sum_band : 2.56s CPU 2.62s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.06s CPU 0.07s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 228 calls) cegterg : 18.96s CPU 19.28s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.05s CPU 0.06s WALL ( 108 calls) addusdens : 0.03s CPU 0.04s WALL ( 9 calls) Called by *egterg: h_psi : 13.23s CPU 13.55s WALL ( 464 calls) s_psi : 0.23s CPU 0.23s WALL ( 464 calls) g_psi : 0.00s CPU 0.02s WALL ( 344 calls) cdiaghg : 4.54s CPU 4.64s WALL ( 440 calls) cegterg:over : 0.63s CPU 0.61s WALL ( 344 calls) cegterg:upda : 0.49s CPU 0.46s WALL ( 344 calls) cegterg:last : 0.17s CPU 0.16s WALL ( 108 calls) cdiaghg:chol : 0.23s CPU 0.23s WALL ( 440 calls) cdiaghg:inve : 0.10s CPU 0.11s WALL ( 440 calls) cdiaghg:para : 0.28s CPU 0.26s WALL ( 880 calls) Called by h_psi: h_psi:vloc : 12.40s CPU 12.70s WALL ( 464 calls) h_psi:vnl : 0.80s CPU 0.82s WALL ( 464 calls) add_vuspsi : 0.34s CPU 0.30s WALL ( 464 calls) General routines calbec : 0.58s CPU 0.66s WALL ( 572 calls) fft : 0.09s CPU 0.09s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 14.18s CPU 14.48s WALL ( 85548 calls) interpolate : 0.06s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 8.94s CPU 9.38s WALL ( 85893 calls) PWSCF : 25.00s CPU 30.29s WALL This run was terminated on: 4:21:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=