Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:28 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 43 11 3532 2615 359 Max 54 44 12 3541 2642 368 Sum 3801 3125 829 254621 189183 26123 bravais-lattice index = 14 lattice parameter (alat) = 13.9923 a.u. unit-cell volume = 3957.5839 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 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)= 13.992287 celldm(2)= 1.000000 celldm(3)= 1.444655 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.444655 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.692207 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 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) In 13.00 114.81800 In( 1.00) Br 7.00 79.90400 Br( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7223273 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7223273 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7223273 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7223273 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7223273 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7223273 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7223273 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7223273 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2307357), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.2307357), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.2307357), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 254621 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 189183 G-vectors FFT dimensions: ( 64, 64, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.70 Mb ( 648, 172) NL pseudopotentials 1.66 Mb ( 324, 336) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3539) G-vector shells 0.01 Mb ( 1700) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.80 Mb ( 648, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 1.76 Mb ( 336, 2, 172) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 143.98366, renormalised to 144.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 63.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.04E-04, avg # of iterations = 2.0 total cpu time spent up to now is 18.1 secs total energy = -939.39148515 Ry Harris-Foulkes estimate = -939.77460460 Ry estimated scf accuracy < 0.55297683 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 5.3 total cpu time spent up to now is 27.3 secs total energy = -939.33838173 Ry Harris-Foulkes estimate = -939.73922774 Ry estimated scf accuracy < 0.87054917 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 5.7 total cpu time spent up to now is 35.8 secs total energy = -939.55399428 Ry Harris-Foulkes estimate = -939.64936979 Ry estimated scf accuracy < 0.28244956 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 2.7 total cpu time spent up to now is 42.0 secs total energy = -939.58888748 Ry Harris-Foulkes estimate = -939.59118354 Ry estimated scf accuracy < 0.00697281 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-06, avg # of iterations = 8.7 total cpu time spent up to now is 53.4 secs total energy = -939.59165537 Ry Harris-Foulkes estimate = -939.59174562 Ry estimated scf accuracy < 0.00040625 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 2.0 total cpu time spent up to now is 59.4 secs total energy = -939.59166782 Ry Harris-Foulkes estimate = -939.59169550 Ry estimated scf accuracy < 0.00008464 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-08, avg # of iterations = 3.0 total cpu time spent up to now is 65.7 secs total energy = -939.59168651 Ry Harris-Foulkes estimate = -939.59168748 Ry estimated scf accuracy < 0.00000308 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 3.8 total cpu time spent up to now is 72.9 secs total energy = -939.59168723 Ry Harris-Foulkes estimate = -939.59168724 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-11, avg # of iterations = 3.5 total cpu time spent up to now is 82.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23629 PWs) bands (ev): -10.9129 -10.9129 -10.7143 -10.7143 -10.5897 -10.5897 -10.5631 -10.5631 -10.5500 -10.5500 -10.5309 -10.5309 -10.5265 -10.5265 -10.5207 -10.5207 -10.5099 -10.5099 -10.4970 -10.4970 -10.4362 -10.4362 -10.4138 -10.4138 -10.3819 -10.3819 -10.3448 -10.3448 -10.3375 -10.3375 -10.3062 -10.3062 -10.3024 -10.3024 -10.2862 -10.2862 -10.2667 -10.2667 -10.2658 -10.2658 -9.6530 -9.6530 -9.6452 -9.6452 -9.6451 -9.6451 -9.6448 -9.6448 -9.6440 -9.6440 -9.6406 -9.6406 -9.6351 -9.6351 -9.6335 -9.6335 -9.6297 -9.6297 -9.6271 -9.6271 -9.6143 -9.6143 -9.6062 -9.6062 -0.7860 -0.7860 -0.7704 -0.7704 -0.4603 -0.4603 -0.3053 -0.3053 -0.1313 -0.1313 -0.1258 -0.1258 0.0349 0.0349 0.1976 0.1976 0.2251 0.2251 0.2812 0.2812 0.3438 0.3438 0.3853 0.3853 0.4851 0.4851 0.6819 0.6819 0.7255 0.7255 0.7529 0.7529 0.7776 0.7776 0.8191 0.8191 0.8611 0.8611 0.9383 0.9383 1.0536 1.0536 1.3744 1.3744 1.4364 1.4364 1.6781 1.6781 1.7973 1.7973 1.8621 1.8621 1.9503 1.9503 2.0760 2.0760 2.1422 2.1422 2.1711 2.1711 2.1765 2.1765 2.2537 2.2537 2.4861 2.4861 2.6394 2.6394 2.6630 2.6630 2.7198 2.7198 2.7463 2.7463 2.8223 2.8223 2.8439 2.8439 3.0108 3.0108 5.2266 5.2266 5.2549 5.2549 5.3262 5.3262 5.4941 5.4941 5.8712 5.8712 5.9713 5.9713 6.4577 6.4577 6.8159 6.8159 7.3742 7.3742 7.4010 7.4010 7.4859 7.4859 7.4893 7.4893 7.7215 7.7215 7.9571 7.9571 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2307 ( 23646 PWs) bands (ev): -10.8737 -10.8737 -10.7785 -10.7785 -10.5807 -10.5807 -10.5664 -10.5664 -10.5396 -10.5396 -10.5283 -10.5283 -10.5239 -10.5239 -10.5224 -10.5224 -10.5135 -10.5135 -10.5113 -10.5113 -10.4332 -10.4332 -10.4090 -10.4090 -10.3648 -10.3648 -10.3384 -10.3384 -10.3223 -10.3223 -10.3201 -10.3201 -10.3012 -10.3012 -10.2975 -10.2975 -10.2661 -10.2661 -10.2655 -10.2655 -9.6500 -9.6500 -9.6454 -9.6454 -9.6449 -9.6449 -9.6434 -9.6434 -9.6434 -9.6434 -9.6432 -9.6432 -9.6316 -9.6316 -9.6303 -9.6303 -9.6300 -9.6300 -9.6243 -9.6243 -9.6197 -9.6197 -9.6130 -9.6130 -0.6842 -0.6842 -0.6411 -0.6411 -0.4256 -0.4256 -0.3956 -0.3956 -0.3618 -0.3618 -0.1575 -0.1575 0.0097 0.0097 0.1273 0.1273 0.1939 0.1939 0.3451 0.3451 0.4076 0.4076 0.4623 0.4623 0.4748 0.4748 0.5300 0.5300 0.5712 0.5712 0.6643 0.6643 0.7447 0.7447 0.8037 0.8037 0.9172 0.9172 1.0925 1.0925 1.2888 1.2888 1.4686 1.4686 1.5741 1.5741 1.6054 1.6054 1.8214 1.8214 1.9273 1.9273 2.0220 2.0220 2.1239 2.1239 2.1761 2.1761 2.1805 2.1805 2.2163 2.2163 2.2516 2.2516 2.3575 2.3575 2.4797 2.4797 2.5778 2.5778 2.6301 2.6301 2.6794 2.6794 2.6994 2.6994 2.9627 2.9627 3.0115 3.0115 5.3287 5.3287 5.3705 5.3705 5.4156 5.4156 5.4343 5.4343 5.6847 5.6847 5.7619 5.7619 6.8420 6.8420 7.1922 7.1922 7.5618 7.5618 7.5851 7.5851 7.6124 7.6125 7.6128 7.6128 7.7263 7.7263 7.7372 7.7372 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3333-0.0000 ( 23644 PWs) bands (ev): -10.8381 -10.8381 -10.7144 -10.7144 -10.5841 -10.5841 -10.5563 -10.5563 -10.5430 -10.5430 -10.5276 -10.5276 -10.5227 -10.5227 -10.5191 -10.5191 -10.5010 -10.5010 -10.4978 -10.4978 -10.4842 -10.4842 -10.4154 -10.4154 -10.3957 -10.3957 -10.3713 -10.3713 -10.3449 -10.3449 -10.3234 -10.3234 -10.3185 -10.3185 -10.3063 -10.3063 -10.2484 -10.2484 -10.2466 -10.2466 -9.6518 -9.6518 -9.6472 -9.6472 -9.6459 -9.6459 -9.6439 -9.6439 -9.6429 -9.6429 -9.6423 -9.6423 -9.6392 -9.6392 -9.6357 -9.6357 -9.6336 -9.6336 -9.6301 -9.6301 -9.6150 -9.6150 -9.6110 -9.6110 -0.6439 -0.6439 -0.6251 -0.6251 -0.5554 -0.5554 -0.5306 -0.5306 -0.2493 -0.2493 -0.0607 -0.0607 -0.0209 -0.0209 0.0676 0.0676 0.2279 0.2279 0.3015 0.3015 0.3577 0.3577 0.4097 0.4097 0.5051 0.5051 0.5848 0.5848 0.7153 0.7153 0.7521 0.7521 0.9377 0.9377 0.9901 0.9901 1.0436 1.0436 1.2902 1.2902 1.3770 1.3770 1.4712 1.4712 1.6224 1.6224 1.6567 1.6567 1.7114 1.7114 1.7589 1.7589 1.8079 1.8079 2.0034 2.0034 2.0606 2.0606 2.1044 2.1044 2.3093 2.3093 2.3564 2.3564 2.4321 2.4321 2.4728 2.4728 2.4888 2.4888 2.5988 2.5988 2.6247 2.6247 2.6821 2.6821 2.8545 2.8545 2.8807 2.8807 5.3979 5.3979 5.4347 5.4347 5.5112 5.5112 5.5824 5.5824 5.7485 5.7485 5.8405 5.8405 6.7915 6.7915 6.9094 6.9094 7.1128 7.1128 7.1249 7.1249 7.2439 7.2439 7.3336 7.3336 7.5618 7.5618 7.6697 7.6697 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3333 0.2307 ( 23637 PWs) bands (ev): -10.8070 -10.8070 -10.7423 -10.7423 -10.5819 -10.5819 -10.5610 -10.5610 -10.5411 -10.5411 -10.5285 -10.5285 -10.5254 -10.5254 -10.5206 -10.5206 -10.5108 -10.5108 -10.5048 -10.5048 -10.4755 -10.4755 -10.4431 -10.4431 -10.3854 -10.3854 -10.3693 -10.3693 -10.3388 -10.3388 -10.3254 -10.3254 -10.3074 -10.3074 -10.2994 -10.2994 -10.2467 -10.2467 -10.2445 -10.2445 -9.6502 -9.6502 -9.6467 -9.6467 -9.6464 -9.6464 -9.6455 -9.6455 -9.6427 -9.6427 -9.6423 -9.6423 -9.6374 -9.6374 -9.6356 -9.6356 -9.6298 -9.6298 -9.6257 -9.6257 -9.6204 -9.6204 -9.6155 -9.6155 -0.6727 -0.6727 -0.6506 -0.6506 -0.5368 -0.5368 -0.3831 -0.3831 -0.2653 -0.2653 -0.1171 -0.1171 0.0418 0.0418 0.1182 0.1182 0.2465 0.2465 0.2785 0.2785 0.3554 0.3554 0.3797 0.3797 0.4466 0.4466 0.6042 0.6042 0.6585 0.6585 0.7327 0.7327 0.8387 0.8387 0.9030 0.9030 0.9718 0.9718 1.1123 1.1123 1.3727 1.3727 1.5025 1.5025 1.6038 1.6038 1.6542 1.6542 1.7698 1.7698 1.9406 1.9406 2.0099 2.0099 2.1352 2.1352 2.1689 2.1689 2.1939 2.1939 2.2418 2.2418 2.3180 2.3180 2.3861 2.3861 2.4501 2.4501 2.5178 2.5178 2.5711 2.5711 2.5974 2.5974 2.6735 2.6735 2.8099 2.8099 2.8668 2.8668 5.4184 5.4184 5.4539 5.4539 5.5297 5.5297 5.5703 5.5703 5.6397 5.6397 5.7049 5.7049 6.6622 6.6622 6.8208 6.8208 6.8488 6.8488 7.0903 7.0903 7.5727 7.5727 7.6050 7.6050 7.7549 7.7549 7.8166 7.8167 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.3333-0.0000 ( 23630 PWs) bands (ev): -10.7806 -10.7806 -10.7073 -10.7073 -10.5792 -10.5792 -10.5659 -10.5659 -10.5278 -10.5278 -10.5241 -10.5241 -10.5226 -10.5226 -10.5105 -10.5105 -10.4996 -10.4996 -10.4977 -10.4977 -10.4631 -10.4631 -10.4116 -10.4116 -10.4009 -10.4009 -10.3750 -10.3750 -10.3535 -10.3535 -10.3445 -10.3445 -10.3236 -10.3236 -10.3164 -10.3164 -10.2857 -10.2857 -10.2704 -10.2704 -9.6524 -9.6524 -9.6497 -9.6497 -9.6469 -9.6469 -9.6449 -9.6449 -9.6438 -9.6438 -9.6437 -9.6437 -9.6426 -9.6426 -9.6402 -9.6402 -9.6339 -9.6339 -9.6321 -9.6321 -9.6159 -9.6159 -9.6138 -9.6138 -0.8175 -0.8175 -0.7910 -0.7910 -0.5017 -0.5017 -0.4005 -0.4005 -0.3667 -0.3667 -0.2309 -0.2309 0.0760 0.0760 0.2416 0.2416 0.4355 0.4355 0.4716 0.4716 0.4941 0.4941 0.5679 0.5679 0.6707 0.6707 0.7115 0.7115 0.7582 0.7582 0.8117 0.8117 0.8659 0.8659 0.9564 0.9564 1.1305 1.1305 1.2607 1.2607 1.3841 1.3841 1.5017 1.5017 1.5784 1.5784 1.6793 1.6793 1.6895 1.6895 1.7696 1.7696 1.8167 1.8167 1.8863 1.8863 1.9998 1.9998 2.0531 2.0531 2.0817 2.0817 2.1988 2.1988 2.2157 2.2157 2.2929 2.2929 2.4783 2.4783 2.5461 2.5461 2.7358 2.7358 2.8284 2.8284 2.8788 2.8788 2.8932 2.8932 5.3984 5.3984 5.6060 5.6060 5.6744 5.6744 5.7570 5.7570 5.7921 5.7921 5.9225 5.9225 6.3690 6.3690 6.5027 6.5027 6.7823 6.7823 6.9547 6.9547 7.2709 7.2709 7.3139 7.3139 7.4673 7.4673 7.5236 7.5236 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.3333 0.2307 ( 23617 PWs) bands (ev): -10.7555 -10.7555 -10.7146 -10.7146 -10.5808 -10.5808 -10.5684 -10.5684 -10.5278 -10.5278 -10.5262 -10.5262 -10.5199 -10.5199 -10.5130 -10.5130 -10.5085 -10.5085 -10.4995 -10.4995 -10.4827 -10.4827 -10.4518 -10.4518 -10.3809 -10.3809 -10.3659 -10.3659 -10.3535 -10.3535 -10.3467 -10.3467 -10.3103 -10.3103 -10.2965 -10.2965 -10.2850 -10.2850 -10.2731 -10.2731 -9.6509 -9.6509 -9.6484 -9.6484 -9.6479 -9.6479 -9.6462 -9.6462 -9.6438 -9.6438 -9.6437 -9.6437 -9.6413 -9.6413 -9.6401 -9.6401 -9.6301 -9.6301 -9.6276 -9.6276 -9.6209 -9.6209 -9.6181 -9.6181 -0.7410 -0.7410 -0.7096 -0.7096 -0.5596 -0.5596 -0.5275 -0.5275 -0.2834 -0.2834 -0.1066 -0.1066 0.0019 0.0019 0.1845 0.1845 0.3106 0.3106 0.3317 0.3317 0.4747 0.4747 0.5397 0.5397 0.6281 0.6281 0.6664 0.6664 0.7598 0.7598 0.8025 0.8025 0.9087 0.9087 1.0084 1.0084 1.2602 1.2602 1.3022 1.3022 1.4044 1.4044 1.4863 1.4863 1.5737 1.5737 1.6562 1.6562 1.7055 1.7055 1.7457 1.7457 1.8749 1.8749 1.9752 1.9752 2.0747 2.0747 2.1400 2.1400 2.1581 2.1581 2.2214 2.2214 2.3130 2.3130 2.3808 2.3808 2.4158 2.4158 2.5439 2.5439 2.6317 2.6317 2.6965 2.6965 2.7290 2.7290 2.8303 2.8303 5.5258 5.5258 5.5732 5.5732 5.6378 5.6378 5.7419 5.7419 5.7679 5.7679 5.8360 5.8360 6.5882 6.5882 6.6454 6.6454 6.7425 6.7425 6.9042 6.9042 7.1903 7.1903 7.2879 7.2879 7.4328 7.4328 7.5193 7.5193 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 4.4360 ev ! total energy = -939.59168726 Ry Harris-Foulkes estimate = -939.59168726 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -262.60946068 Ry hartree contribution = 206.25903557 Ry xc contribution = -301.36050859 Ry ewald contribution = -581.88075355 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file ZrxInBr3x2.save init_run : 2.71s CPU 2.93s WALL ( 1 calls) electrons : 73.76s CPU 75.91s WALL ( 1 calls) Called by init_run: wfcinit : 2.29s CPU 2.40s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 64.20s CPU 65.64s WALL ( 10 calls) sum_band : 8.52s CPU 8.87s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.09s WALL ( 10 calls) newd : 0.85s CPU 1.18s WALL ( 10 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.13s WALL ( 126 calls) cegterg : 62.44s CPU 63.82s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.43s WALL ( 60 calls) addusdens : 0.44s CPU 0.71s WALL ( 10 calls) Called by *egterg: h_psi : 38.83s CPU 39.42s WALL ( 300 calls) s_psi : 3.06s CPU 3.05s WALL ( 300 calls) g_psi : 0.05s CPU 0.07s WALL ( 234 calls) cdiaghg : 14.04s CPU 14.18s WALL ( 288 calls) cegterg:over : 3.30s CPU 3.27s WALL ( 234 calls) cegterg:upda : 2.73s CPU 2.71s WALL ( 234 calls) cegterg:last : 0.98s CPU 0.98s WALL ( 60 calls) cdiaghg:chol : 0.72s CPU 0.76s WALL ( 288 calls) cdiaghg:inve : 0.54s CPU 0.58s WALL ( 288 calls) cdiaghg:para : 1.12s CPU 1.16s WALL ( 576 calls) Called by h_psi: h_psi:vloc : 32.92s CPU 33.41s WALL ( 300 calls) h_psi:vnl : 5.76s CPU 5.83s WALL ( 300 calls) add_vuspsi : 2.69s CPU 2.74s WALL ( 300 calls) General routines calbec : 4.14s CPU 4.16s WALL ( 360 calls) fft : 0.27s CPU 0.29s WALL ( 304 calls) ffts : 0.06s CPU 0.06s WALL ( 80 calls) fftw : 37.21s CPU 37.90s WALL ( 131136 calls) interpolate : 0.13s CPU 0.13s WALL ( 80 calls) Parallel routines fft_scatter : 19.36s CPU 19.34s WALL ( 131520 calls) PWSCF : 1m21.74s CPU 1m27.05s WALL This run was terminated on: 4:22:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=