Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 2:39 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 28 8 1451 678 108 Max 48 29 9 1455 688 113 Sum 1693 1033 301 52299 24573 3959 bravais-lattice index = 14 lattice parameter (alat) = 7.6439 a.u. unit-cell volume = 446.6343 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 7.643942 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) B 3.00 10.81100 B( 1.00) Rh 17.00 102.90550 Rh( 1.00) 48 Sym. Ops., with inversion, found 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 ) ( 0 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 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 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 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 52299 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 24573 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 184, 70) NL pseudopotentials 0.19 Mb ( 92, 132) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1455) G-vector shells 0.00 Mb ( 333) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 184, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.28 Mb ( 132, 2, 70) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 57.99607, renormalised to 58.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 30.2 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 5.1 secs total energy = -695.32800834 Ry Harris-Foulkes estimate = -695.93761591 Ry estimated scf accuracy < 0.75428992 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 3.9 total cpu time spent up to now is 8.5 secs total energy = -694.26186143 Ry Harris-Foulkes estimate = -696.84137644 Ry estimated scf accuracy < 10.63866832 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 3.8 total cpu time spent up to now is 11.6 secs total energy = -695.76688793 Ry Harris-Foulkes estimate = -695.83476113 Ry estimated scf accuracy < 0.30444383 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-04, avg # of iterations = 2.1 total cpu time spent up to now is 13.8 secs total energy = -695.77628725 Ry Harris-Foulkes estimate = -695.78672247 Ry estimated scf accuracy < 0.08534461 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 1.9 total cpu time spent up to now is 15.8 secs total energy = -695.76660960 Ry Harris-Foulkes estimate = -695.77811381 Ry estimated scf accuracy < 0.04470624 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-05, avg # of iterations = 2.5 total cpu time spent up to now is 18.1 secs total energy = -695.76968962 Ry Harris-Foulkes estimate = -695.77051297 Ry estimated scf accuracy < 0.00299109 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-06, avg # of iterations = 3.6 total cpu time spent up to now is 20.8 secs total energy = -695.77001122 Ry Harris-Foulkes estimate = -695.77006871 Ry estimated scf accuracy < 0.00014866 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-07, avg # of iterations = 3.0 total cpu time spent up to now is 23.4 secs total energy = -695.77003942 Ry Harris-Foulkes estimate = -695.77004046 Ry estimated scf accuracy < 0.00000291 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-09, avg # of iterations = 3.3 total cpu time spent up to now is 26.3 secs total energy = -695.77004005 Ry Harris-Foulkes estimate = -695.77004022 Ry estimated scf accuracy < 0.00000046 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-10, avg # of iterations = 2.4 total cpu time spent up to now is 28.7 secs total energy = -695.77004006 Ry Harris-Foulkes estimate = -695.77004011 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 2.6 total cpu time spent up to now is 31.2 secs total energy = -695.77004008 Ry Harris-Foulkes estimate = -695.77004008 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 2.6 total cpu time spent up to now is 33.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -60.0904 -60.0904 -60.0361 -60.0361 -60.0361 -60.0361 -30.7517 -30.7517 -30.7517 -30.7517 -30.5919 -30.5919 -27.0956 -27.0956 -26.8933 -26.8933 -26.8933 -26.8933 -26.6269 -26.6269 -26.6197 -26.6197 -26.6197 -26.6197 7.3797 7.3797 12.0553 12.0553 13.1261 13.1261 13.1261 13.1261 13.1481 13.1481 13.1953 13.1953 13.1953 13.1953 15.8838 15.8838 15.8838 15.8838 16.0839 16.0839 16.8511 16.8511 16.8511 16.8511 17.2743 17.2743 17.2743 17.2743 17.4964 17.4964 18.5397 18.5397 18.5722 18.5722 18.6920 18.6920 18.6920 18.6920 21.0384 21.0384 21.0384 21.0384 22.5573 22.5573 22.5573 22.5573 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 0.9999 0.9999 0.6320 0.6320 0.6320 0.6320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3070 PWs) bands (ev): -60.0872 -60.0872 -60.0392 -60.0392 -60.0360 -60.0360 -30.7518 -30.7518 -30.7421 -30.7421 -30.6015 -30.6015 -27.0821 -27.0821 -26.9003 -26.9003 -26.8879 -26.8879 -26.6304 -26.6304 -26.6289 -26.6289 -26.6232 -26.6232 7.6154 7.6154 12.3232 12.3232 13.2787 13.2787 13.2916 13.2916 13.2919 13.2919 13.3580 13.3580 13.4045 13.4045 15.3027 15.3027 15.7437 15.7437 15.9814 15.9814 16.0672 16.0672 16.6570 16.6570 16.6993 16.6993 16.8985 16.8985 17.7186 17.7186 18.3446 18.3446 18.6406 18.6406 19.3194 19.3194 19.3455 19.3455 20.8725 20.8725 21.1851 21.1851 21.7641 21.7641 21.8317 21.8317 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 0.9869 0.9869 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 0.3333 ( 3062 PWs) bands (ev): -60.0788 -60.0788 -60.0475 -60.0475 -60.0359 -60.0359 -30.7521 -30.7521 -30.7172 -30.7172 -30.6264 -30.6264 -27.0492 -27.0492 -26.9195 -26.9195 -26.8761 -26.8761 -26.6476 -26.6476 -26.6423 -26.6423 -26.6262 -26.6262 8.2094 8.2094 12.8935 12.8935 13.5485 13.5485 13.6081 13.6081 13.6751 13.6751 13.6916 13.6916 13.8756 13.8756 14.0086 14.0086 15.3168 15.3168 15.4241 15.4241 15.4783 15.4783 16.5018 16.5018 16.6693 16.6693 16.9159 16.9159 17.0885 17.0885 17.7594 17.7594 18.6460 18.6460 19.6111 19.6111 19.6406 19.6406 20.5510 20.5510 20.8644 20.8644 21.1850 21.1850 21.2099 21.2099 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 0.9807 0.9807 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 0.0000-0.5000 ( 3082 PWs) bands (ev): -60.0719 -60.0719 -60.0544 -60.0544 -60.0359 -60.0359 -30.7523 -30.7523 -30.6967 -30.6967 -30.6469 -30.6469 -27.0266 -27.0266 -26.9351 -26.9351 -26.8697 -26.8697 -26.6571 -26.6571 -26.6494 -26.6494 -26.6271 -26.6271 8.6219 8.6219 12.5023 12.5023 13.7542 13.7542 13.8540 13.8540 13.9237 13.9237 14.0386 14.0386 14.0878 14.0878 14.4365 14.4365 14.8561 14.8561 14.9207 14.9207 15.0340 15.0340 16.3891 16.3891 16.7703 16.7703 16.8796 16.8796 16.9575 16.9575 17.4359 17.4359 18.6484 18.6484 19.2195 19.2195 19.2568 19.2568 20.3996 20.3996 20.5151 20.5151 21.3595 21.3595 21.3753 21.3753 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 0.9770 0.9770 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 0.1667 0.1667 ( 3065 PWs) bands (ev): -60.0842 -60.0842 -60.0405 -60.0405 -60.0377 -60.0377 -30.7474 -30.7474 -30.7378 -30.7378 -30.6105 -30.6105 -27.0702 -27.0702 -26.9041 -26.9041 -26.8858 -26.8858 -26.6486 -26.6486 -26.6306 -26.6306 -26.6163 -26.6163 7.8467 7.8467 12.5822 12.5822 13.2900 13.2900 13.3098 13.3098 13.4976 13.4976 13.5606 13.5606 13.6755 13.6755 14.6922 14.6922 15.5686 15.5686 15.6656 15.6656 16.1962 16.1962 16.3143 16.3143 16.5000 16.5000 17.0313 17.0313 17.4599 17.4599 18.1442 18.1442 18.3567 18.3567 19.4777 19.4777 19.9310 19.9310 20.5228 20.5228 21.3367 21.3367 21.7002 21.7002 21.7581 21.7581 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 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 0.1667 0.3333 ( 3065 PWs) bands (ev): -60.0762 -60.0762 -60.0477 -60.0477 -60.0383 -60.0383 -30.7458 -30.7458 -30.7166 -30.7166 -30.6340 -30.6340 -27.0413 -27.0413 -26.9211 -26.9211 -26.8767 -26.8767 -26.6707 -26.6707 -26.6382 -26.6382 -26.6134 -26.6134 8.4351 8.4351 12.9373 12.9373 13.3969 13.3969 13.4708 13.4708 13.5942 13.5942 13.9357 13.9357 14.0402 14.0402 14.2568 14.2568 15.2343 15.2343 15.2958 15.2958 15.5361 15.5361 16.4338 16.4338 16.5981 16.5981 16.7818 16.7818 16.9157 16.9157 17.6674 17.6674 18.1611 18.1611 19.5250 19.5250 19.9990 19.9990 20.2115 20.2115 21.1357 21.1357 21.4018 21.4018 21.5532 21.5532 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 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 0.1667-0.5000 ( 3068 PWs) bands (ev): -60.0696 -60.0696 -60.0543 -60.0543 -60.0383 -60.0383 -30.7457 -30.7457 -30.6975 -30.6975 -30.6535 -30.6535 -27.0216 -27.0216 -26.9353 -26.9353 -26.8713 -26.8713 -26.6806 -26.6806 -26.6425 -26.6425 -26.6132 -26.6132 8.8531 8.8531 12.3091 12.3091 13.5688 13.5688 13.6344 13.6344 13.9828 13.9828 14.1286 14.1286 14.3975 14.3975 14.6242 14.6242 14.9135 14.9135 15.0842 15.0842 15.1365 15.1365 16.2013 16.2013 16.3530 16.3530 16.8388 16.8388 16.9674 16.9674 17.3727 17.3727 18.0565 18.0565 19.4479 19.4479 19.5666 19.5666 20.2572 20.2572 20.7269 20.7269 21.4686 21.4686 21.6570 21.6570 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 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 0.3333 ( 3069 PWs) bands (ev): -60.0693 -60.0693 -60.0495 -60.0495 -60.0434 -60.0434 -30.7329 -30.7329 -30.7111 -30.7111 -30.6537 -30.6537 -27.0228 -27.0228 -26.9289 -26.9289 -26.8758 -26.8758 -26.6923 -26.6923 -26.6449 -26.6449 -26.5978 -26.5978 9.0278 9.0278 12.5865 12.5865 12.7750 12.7750 13.3857 13.3857 13.9085 13.9085 14.3624 14.3624 14.5896 14.5896 14.7359 14.7359 15.1882 15.1882 15.2684 15.2684 15.4157 15.4157 15.9933 15.9933 16.1877 16.1877 16.7866 16.7866 16.9502 16.9502 17.2738 17.2738 17.6171 17.6171 19.6600 19.6600 19.9698 19.9698 20.1574 20.1574 20.5933 20.5933 21.1249 21.1249 21.7604 21.7604 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 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 0.3333-0.5000 ( 3088 PWs) bands (ev): -60.0631 -60.0631 -60.0542 -60.0542 -60.0451 -60.0451 -30.7285 -30.7285 -30.6989 -30.6989 -30.6710 -30.6710 -27.0109 -27.0109 -26.9363 -26.9363 -26.8743 -26.8743 -26.7006 -26.7006 -26.6487 -26.6487 -26.5922 -26.5922 9.4822 9.4822 11.9742 11.9742 12.5838 12.5838 13.3560 13.3560 14.5331 14.5331 14.6651 14.6651 14.8139 14.8139 14.9850 14.9850 15.1351 15.1351 15.2288 15.2288 15.3173 15.3173 15.7356 15.7356 15.8474 15.8474 16.8111 16.8111 16.9985 16.9985 17.1493 17.1493 17.3179 17.3179 19.7612 19.7612 19.7912 19.7912 19.9909 19.9909 20.4520 20.4520 20.8188 20.8188 21.7613 21.7613 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 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 = 0.0000-0.5000-0.5000 ( 3048 PWs) bands (ev): -60.0540 -60.0540 -60.0540 -60.0540 -60.0540 -60.0540 -30.7137 -30.7137 -30.6983 -30.6983 -30.6871 -30.6871 -27.0050 -27.0050 -26.9372 -26.9372 -26.8758 -26.8758 -26.7076 -26.7076 -26.6525 -26.6525 -26.5840 -26.5840 10.0211 10.0211 11.7903 11.7903 11.8771 11.8771 13.2740 13.2740 14.8388 14.8388 14.9510 14.9510 15.0956 15.0956 15.2450 15.2450 15.2516 15.2516 15.3205 15.3205 15.3333 15.3333 15.5598 15.5598 15.7838 15.7838 16.5835 16.5835 16.7288 16.7288 16.9827 16.9827 17.3044 17.3044 19.8531 19.8531 19.8562 19.8562 19.8721 19.8721 20.0417 20.0417 20.4778 20.4778 21.8987 21.8987 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 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 = 0.1667 0.1667 0.1667 ( 3050 PWs) bands (ev): -60.0813 -60.0813 -60.0405 -60.0405 -60.0404 -60.0404 -30.7428 -30.7428 -30.7345 -30.7345 -30.6189 -30.6189 -27.0606 -27.0606 -26.9065 -26.9065 -26.8846 -26.8846 -26.6680 -26.6680 -26.6217 -26.6217 -26.6158 -26.6158 8.0716 8.0716 12.8135 12.8135 13.3031 13.3031 13.3237 13.3237 13.3382 13.3382 13.8721 13.8721 13.9053 13.9053 14.7952 14.7952 14.8158 14.8158 15.4866 15.4866 16.1938 16.1938 16.3828 16.3828 16.7841 16.7841 16.9595 16.9595 17.0580 17.0580 17.6231 17.6231 18.5617 18.5617 19.7021 19.7021 19.8025 19.8025 20.6076 20.6076 20.6301 20.6301 20.9853 20.9853 22.2728 22.2728 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 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 = 0.1667 0.1667 0.3333 ( 3075 PWs) bands (ev): -60.0739 -60.0739 -60.0479 -60.0479 -60.0405 -60.0405 -30.7409 -30.7409 -30.7156 -30.7156 -30.6407 -30.6407 -27.0377 -27.0377 -26.9194 -26.9194 -26.8773 -26.8773 -26.6925 -26.6925 -26.6235 -26.6235 -26.6104 -26.6104 8.6498 8.6498 12.7235 12.7235 13.1936 13.1936 13.3348 13.3348 13.5307 13.5307 14.1514 14.1514 14.4107 14.4107 14.5134 14.5134 15.1145 15.1145 15.2439 15.2439 15.7659 15.7659 16.2674 16.2674 16.5218 16.5218 16.7209 16.7209 16.9129 16.9129 17.2221 17.2221 18.3358 18.3358 19.5971 19.5971 19.9203 19.9203 20.1274 20.1274 20.5650 20.5650 20.7979 20.7979 21.9431 21.9431 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 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 = 0.1667 0.1667-0.5000 ( 3066 PWs) bands (ev): -60.0676 -60.0676 -60.0542 -60.0542 -60.0404 -60.0404 -30.7407 -30.7407 -30.6979 -30.6979 -30.6590 -30.6590 -27.0228 -27.0228 -26.9301 -26.9301 -26.8725 -26.8725 -26.7028 -26.7028 -26.6256 -26.6256 -26.6086 -26.6086 9.0703 9.0703 12.0839 12.0839 13.1436 13.1436 13.4128 13.4128 14.0540 14.0540 14.2929 14.2929 14.7481 14.7481 14.8175 14.8175 14.9227 14.9227 15.3635 15.3635 15.4188 15.4188 16.0394 16.0394 16.0506 16.0506 16.7356 16.7356 16.9644 16.9644 17.0783 17.0783 18.1215 18.1215 19.6406 19.6406 19.7444 19.7444 20.2022 20.2022 20.6262 20.6262 20.7407 20.7407 21.3491 21.3491 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 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 = 0.1667 0.3333 0.3333 ( 3093 PWs) bands (ev): -60.0677 -60.0677 -60.0497 -60.0497 -60.0451 -60.0451 -30.7316 -30.7316 -30.7090 -30.7090 -30.6582 -30.6582 -27.0293 -27.0293 -26.9191 -26.9191 -26.8766 -26.8766 -26.7178 -26.7178 -26.6205 -26.6205 -26.5962 -26.5962 9.2181 9.2181 12.2642 12.2642 12.4734 12.4734 13.1992 13.1992 13.8838 13.8838 14.4534 14.4534 14.7373 14.7373 15.0548 15.0548 15.1864 15.1864 15.5785 15.5785 15.7099 15.7099 15.8419 15.8419 16.2465 16.2465 16.6207 16.6207 16.8398 16.8398 16.9805 16.9805 18.1613 18.1613 19.6583 19.6583 19.8784 19.8784 20.0870 20.0870 20.1650 20.1650 20.5712 20.5712 21.9130 21.9130 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 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 = 0.1667 0.3333-0.5000 ( 3086 PWs) bands (ev): -60.0619 -60.0619 -60.0542 -60.0542 -60.0463 -60.0463 -30.7285 -30.7285 -30.6978 -30.6978 -30.6734 -30.6734 -27.0245 -27.0245 -26.9208 -26.9208 -26.8751 -26.8751 -26.7275 -26.7275 -26.6211 -26.6211 -26.5897 -26.5897 9.6658 9.6658 11.7290 11.7290 12.2524 12.2524 13.1464 13.1464 14.1774 14.1774 14.6441 14.6441 14.8476 14.8476 15.1476 15.1476 15.3431 15.3431 15.5734 15.5734 15.7994 15.7994 15.8653 15.8653 15.9669 15.9669 16.4330 16.4330 16.7837 16.7837 17.0954 17.0954 17.9116 17.9116 19.7664 19.7664 19.9436 19.9436 20.0193 20.0193 20.1468 20.1468 20.6423 20.6423 21.3119 21.3119 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 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 = 0.1667-0.5000-0.5000 ( 3092 PWs) bands (ev): -60.0542 -60.0542 -60.0542 -60.0542 -60.0541 -60.0541 -30.7202 -30.7202 -30.6935 -30.6935 -30.6869 -30.6869 -27.0250 -27.0250 -26.9166 -26.9166 -26.8763 -26.8763 -26.7366 -26.7366 -26.6213 -26.6213 -26.5809 -26.5809 10.1974 10.1974 11.5489 11.5489 11.6190 11.6190 13.0373 13.0373 14.2197 14.2197 14.8229 14.8229 14.8645 14.8645 15.2385 15.2385 15.4059 15.4059 15.6052 15.6052 15.9104 15.9104 16.0774 16.0774 16.1009 16.1009 16.1666 16.1666 17.0630 17.0630 17.0699 17.0699 17.5860 17.5860 19.7732 19.7732 19.8316 19.8316 20.0899 20.0899 20.1578 20.1578 20.7411 20.7411 20.8809 20.8809 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 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 0.3333 ( 3085 PWs) bands (ev): -60.0632 -60.0632 -60.0497 -60.0497 -60.0496 -60.0496 -30.7295 -30.7295 -30.7018 -30.7018 -30.6697 -30.6697 -27.0393 -27.0393 -26.9037 -26.9037 -26.8776 -26.8776 -26.7465 -26.7465 -26.5945 -26.5945 -26.5916 -26.5916 9.7299 9.7299 11.7981 11.7981 11.8575 11.8575 12.8896 12.8896 13.8305 13.8305 14.7196 14.7196 14.8105 14.8105 14.9475 14.9475 15.4835 15.4835 15.5795 15.5795 16.0824 16.0824 16.2042 16.2042 16.2457 16.2457 16.6519 16.6519 16.6837 16.6837 17.2556 17.2556 18.4685 18.4685 19.6998 19.6998 19.7691 19.7691 19.9462 19.9462 20.0700 20.0700 20.0825 20.0825 22.7920 22.7920 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 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 0.3333-0.5000 ( 3080 PWs) bands (ev): -60.0587 -60.0587 -60.0542 -60.0542 -60.0496 -60.0496 -30.7287 -30.7287 -30.6939 -30.6939 -30.6796 -30.6796 -27.0432 -27.0432 -26.8984 -26.8984 -26.8770 -26.8770 -26.7570 -26.7570 -26.5914 -26.5914 -26.5828 -26.5828 10.1662 10.1662 11.3432 11.3432 11.6590 11.6590 12.7540 12.7540 13.8187 13.8187 14.7673 14.7673 14.7901 14.7901 15.0593 15.0593 15.3037 15.3037 15.4748 15.4748 15.9047 15.9047 16.4716 16.4716 16.6354 16.6354 16.6738 16.6738 16.8782 16.8782 17.5707 17.5707 18.3230 18.3230 19.7739 19.7739 19.8637 19.8637 19.9757 19.9757 20.0719 20.0719 20.1951 20.1951 21.7805 21.7805 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 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 = 0.3333-0.5000-0.5000 ( 3092 PWs) bands (ev): -60.0542 -60.0542 -60.0542 -60.0542 -60.0542 -60.0542 -30.7288 -30.7288 -30.6882 -30.6882 -30.6865 -30.6865 -27.0506 -27.0506 -26.8897 -26.8897 -26.8780 -26.8780 -26.7676 -26.7676 -26.5852 -26.5852 -26.5746 -26.5746 10.6574 10.6574 11.1592 11.1592 11.2123 11.2123 12.5523 12.5523 13.6907 13.6907 14.7009 14.7009 14.7649 14.7649 14.9297 14.9297 15.3745 15.3745 15.4886 15.4886 15.6935 15.6935 16.3900 16.3900 16.6757 16.6757 17.3779 17.3779 17.3791 17.3791 18.1824 18.1824 18.2576 18.2576 19.6263 19.6263 19.7063 19.7063 20.1000 20.1000 20.1795 20.1795 20.1907 20.1907 21.5875 21.5875 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 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 =-0.5000-0.5000-0.5000 ( 3112 PWs) bands (ev): -60.0543 -60.0543 -60.0543 -60.0543 -60.0543 -60.0543 -30.7324 -30.7324 -30.6863 -30.6863 -30.6863 -30.6863 -27.0605 -27.0605 -26.8792 -26.8792 -26.8792 -26.8792 -26.7786 -26.7786 -26.5714 -26.5714 -26.5714 -26.5714 10.9945 10.9945 10.9945 10.9945 11.0654 11.0654 12.2164 12.2164 13.5057 13.5057 14.5982 14.5982 14.7056 14.7056 14.7056 14.7056 15.4117 15.4117 15.4117 15.4117 15.6255 15.6255 16.5227 16.5227 16.5227 16.5227 18.3393 18.3393 18.4600 18.4600 18.4600 18.4600 19.1581 19.1581 19.1581 19.1581 19.1718 19.1718 19.9916 19.9916 20.1432 20.1432 20.1432 20.1432 21.9239 21.9239 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 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 18.6994 ev ! total energy = -695.77004008 Ry Harris-Foulkes estimate = -695.77004008 Ry estimated scf accuracy < 7.1E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -265.31690077 Ry hartree contribution = 169.18714109 Ry xc contribution = -98.95194508 Ry ewald contribution = -500.68831087 Ry smearing contrib. (-TS) = -0.00002445 Ry convergence has been achieved in 12 iterations Writing output data file ZrBRh3.save init_run : 1.06s CPU 1.18s WALL ( 1 calls) electrons : 29.85s CPU 31.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.86s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 25.05s CPU 26.09s WALL ( 12 calls) sum_band : 4.16s CPU 4.22s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 0.60s CPU 0.60s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 500 calls) cegterg : 24.30s CPU 24.61s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.81s WALL ( 240 calls) addusdens : 0.24s CPU 0.25s WALL ( 12 calls) Called by *egterg: h_psi : 15.08s CPU 15.48s WALL ( 941 calls) s_psi : 0.84s CPU 0.83s WALL ( 941 calls) g_psi : 0.02s CPU 0.03s WALL ( 681 calls) cdiaghg : 7.02s CPU 6.95s WALL ( 921 calls) cegterg:over : 0.68s CPU 0.73s WALL ( 681 calls) cegterg:upda : 0.50s CPU 0.52s WALL ( 681 calls) cegterg:last : 0.22s CPU 0.22s WALL ( 240 calls) cdiaghg:chol : 0.47s CPU 0.40s WALL ( 921 calls) cdiaghg:inve : 0.20s CPU 0.25s WALL ( 921 calls) cdiaghg:para : 0.40s CPU 0.44s WALL ( 1842 calls) Called by h_psi: h_psi:vloc : 13.07s CPU 13.41s WALL ( 941 calls) h_psi:vnl : 1.99s CPU 2.03s WALL ( 941 calls) add_vuspsi : 0.97s CPU 1.06s WALL ( 941 calls) General routines calbec : 1.32s CPU 1.26s WALL ( 1181 calls) fft : 0.07s CPU 0.09s WALL ( 387 calls) ffts : 0.01s CPU 0.02s WALL ( 100 calls) fftw : 14.73s CPU 15.03s WALL ( 202724 calls) interpolate : 0.03s CPU 0.04s WALL ( 100 calls) Parallel routines fft_scatter : 5.41s CPU 5.67s WALL ( 203211 calls) PWSCF : 33.21s CPU 37.34s WALL This run was terminated on: 16: 3:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=