Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:43:22 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 67 34 9 2517 902 135 Max 68 35 10 2522 927 140 Sum 2441 1237 349 90687 32795 4945 bravais-lattice index = 14 lattice parameter (alat) = 8.7343 a.u. unit-cell volume = 666.3253 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 8.734314 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 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 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Sc 11.00 44.95590 Sc( 1.00) B 3.00 10.81100 B( 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 90687 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 32795 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 238, 60) NL pseudopotentials 0.27 Mb ( 119, 150) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2522) G-vector shells 0.00 Mb ( 534) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.87 Mb ( 238, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.27 Mb ( 150, 2, 60) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 49.99100, renormalised to 50.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 55.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 5.3 secs total energy = -434.28170604 Ry Harris-Foulkes estimate = -435.51511658 Ry estimated scf accuracy < 1.56863794 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 5.0 total cpu time spent up to now is 7.2 secs total energy = -434.66239113 Ry Harris-Foulkes estimate = -436.00103704 Ry estimated scf accuracy < 3.04948143 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 4.3 total cpu time spent up to now is 8.8 secs total energy = -435.16088761 Ry Harris-Foulkes estimate = -435.16369965 Ry estimated scf accuracy < 0.02663545 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-05, avg # of iterations = 7.7 total cpu time spent up to now is 11.3 secs total energy = -435.18397218 Ry Harris-Foulkes estimate = -435.18581032 Ry estimated scf accuracy < 0.01391351 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 2.1 total cpu time spent up to now is 12.5 secs total energy = -435.18640074 Ry Harris-Foulkes estimate = -435.18479920 Ry estimated scf accuracy < 0.01087377 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 5.3 total cpu time spent up to now is 14.5 secs total energy = -435.18264080 Ry Harris-Foulkes estimate = -435.19244297 Ry estimated scf accuracy < 0.04374346 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 3.8 total cpu time spent up to now is 15.9 secs total energy = -435.18311565 Ry Harris-Foulkes estimate = -435.18434035 Ry estimated scf accuracy < 0.01305862 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 1.0 total cpu time spent up to now is 17.1 secs total energy = -435.18016695 Ry Harris-Foulkes estimate = -435.18325238 Ry estimated scf accuracy < 0.00998683 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 4.4 total cpu time spent up to now is 18.6 secs total energy = -435.18165046 Ry Harris-Foulkes estimate = -435.18179217 Ry estimated scf accuracy < 0.00032834 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-07, avg # of iterations = 8.4 total cpu time spent up to now is 21.1 secs total energy = -435.18180353 Ry Harris-Foulkes estimate = -435.18181454 Ry estimated scf accuracy < 0.00003745 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-08, avg # of iterations = 2.8 total cpu time spent up to now is 22.4 secs total energy = -435.18180482 Ry Harris-Foulkes estimate = -435.18180641 Ry estimated scf accuracy < 0.00000728 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 5.2 total cpu time spent up to now is 24.2 secs total energy = -435.18181132 Ry Harris-Foulkes estimate = -435.18180787 Ry estimated scf accuracy < 0.00000285 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-09, avg # of iterations = 5.2 total cpu time spent up to now is 26.2 secs total energy = -435.18180005 Ry Harris-Foulkes estimate = -435.18181596 Ry estimated scf accuracy < 0.00002918 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-09, avg # of iterations = 5.4 total cpu time spent up to now is 28.3 secs total energy = -435.18180681 Ry Harris-Foulkes estimate = -435.18180740 Ry estimated scf accuracy < 0.00000083 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 4.7 total cpu time spent up to now is 30.2 secs total energy = -435.18180704 Ry Harris-Foulkes estimate = -435.18180740 Ry estimated scf accuracy < 0.00000078 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 1.8 total cpu time spent up to now is 31.4 secs total energy = -435.18180708 Ry Harris-Foulkes estimate = -435.18180709 Ry estimated scf accuracy < 0.00000015 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 5.0 total cpu time spent up to now is 33.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4067 PWs) bands (ev): -38.1154 -38.1154 -38.0534 -38.0534 -38.0534 -38.0534 -17.1469 -17.1469 -17.1469 -17.1469 -17.0301 -17.0301 -16.6800 -16.6800 -16.6800 -16.6800 -16.6210 -16.6210 -16.5525 -16.5525 -16.3666 -16.3666 -16.3666 -16.3666 -6.4740 -6.4740 -6.4740 -6.4740 -3.9316 -3.9316 -3.9316 -3.9316 -3.9259 -3.9259 1.8295 1.8295 4.6150 4.6150 9.6442 9.6442 10.3865 10.3865 10.3865 10.3865 10.6488 10.6488 10.6488 10.6488 11.1064 11.1064 11.1064 11.1064 11.1230 11.1230 12.9888 12.9888 13.4552 13.4552 13.5740 13.5744 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 0.1652 0.1652 0.1652 0.1652 0.0551 0.0551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 4072 PWs) bands (ev): -38.1102 -38.1102 -38.0586 -38.0586 -38.0534 -38.0534 -17.1448 -17.1448 -17.1329 -17.1329 -17.0358 -17.0358 -16.6795 -16.6795 -16.6732 -16.6732 -16.6251 -16.6251 -16.5438 -16.5438 -16.3896 -16.3896 -16.3740 -16.3740 -6.4726 -6.4726 -6.4701 -6.4701 -3.9292 -3.9292 -3.9241 -3.9241 -3.9237 -3.9237 2.0527 2.0527 4.6729 4.6729 8.8124 8.8124 9.8966 9.8966 10.3155 10.3155 10.8464 10.8464 10.8756 10.8756 10.9207 10.9207 11.1124 11.1124 11.2031 11.2031 11.9872 11.9872 13.2763 13.2763 13.4039 13.4040 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 0.1124 0.1124 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 4088 PWs) bands (ev): -38.0980 -38.0980 -38.0707 -38.0707 -38.0533 -38.0533 -17.1416 -17.1416 -17.1010 -17.1010 -17.0541 -17.0541 -16.6812 -16.6812 -16.6560 -16.6560 -16.6374 -16.6374 -16.5096 -16.5096 -16.4444 -16.4444 -16.3862 -16.3862 -6.4703 -6.4703 -6.4639 -6.4639 -3.9255 -3.9255 -3.9209 -3.9209 -3.9109 -3.9109 2.5306 2.5306 4.6036 4.6036 8.0652 8.0652 9.7073 9.7073 9.9170 9.9170 10.2302 10.2302 10.5437 10.5437 10.5449 10.5449 11.3824 11.3824 11.5359 11.5359 12.4187 12.4187 13.0912 13.0913 13.3804 13.3804 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 0.2000 0.2000 ( 4090 PWs) bands (ev): -38.1054 -38.1054 -38.0605 -38.0605 -38.0562 -38.0562 -17.1373 -17.1373 -17.1300 -17.1300 -17.0415 -17.0415 -16.6824 -16.6824 -16.6695 -16.6695 -16.6212 -16.6212 -16.5407 -16.5407 -16.4128 -16.4128 -16.3697 -16.3697 -6.4707 -6.4707 -6.4681 -6.4681 -3.9260 -3.9260 -3.9225 -3.9225 -3.9193 -3.9193 2.2545 2.2545 4.7687 4.7687 8.5707 8.5707 9.2716 9.2716 10.0935 10.0935 10.3161 10.3161 10.5667 10.5667 11.0125 11.0125 11.3981 11.3981 11.4540 11.4540 12.6798 12.6798 12.7976 12.7976 13.0164 13.0164 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 0.9949 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 4095 PWs) bands (ev): -38.0940 -38.0940 -38.0708 -38.0708 -38.0572 -38.0572 -17.1351 -17.1351 -17.1080 -17.1080 -17.0582 -17.0582 -16.6871 -16.6871 -16.6637 -16.6637 -16.6166 -16.6166 -16.5265 -16.5265 -16.4464 -16.4464 -16.3737 -16.3737 -6.4685 -6.4685 -6.4638 -6.4638 -3.9232 -3.9232 -3.9205 -3.9205 -3.9089 -3.9089 2.6709 2.6709 4.8250 4.8250 7.9903 7.9903 8.7624 8.7624 9.8831 9.8831 10.0918 10.0918 10.2679 10.2679 10.4947 10.4947 11.7396 11.7396 11.8655 11.8655 12.6161 12.6161 12.7362 12.7362 13.4506 13.4508 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 0.4000 0.4000 ( 4098 PWs) bands (ev): -38.0840 -38.0840 -38.0720 -38.0720 -38.0658 -38.0658 -17.1307 -17.1307 -17.1058 -17.1058 -17.0725 -17.0725 -16.6986 -16.6986 -16.6558 -16.6558 -16.6057 -16.6057 -16.5388 -16.5388 -16.4586 -16.4586 -16.3548 -16.3548 -6.4658 -6.4658 -6.4633 -6.4633 -3.9255 -3.9255 -3.9161 -3.9161 -3.9029 -3.9029 2.9380 2.9380 5.2905 5.2905 7.4955 7.4955 7.9284 7.9284 9.7020 9.7020 9.9857 9.9857 10.0595 10.0595 10.2523 10.2523 12.1977 12.1977 12.3987 12.3988 12.4712 12.4712 12.6881 12.6881 13.2792 13.2795 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 = 0.2000 0.2000 0.2000 ( 4091 PWs) bands (ev): -38.1011 -38.1011 -38.0605 -38.0605 -38.0605 -38.0605 -17.1320 -17.1320 -17.1304 -17.1304 -17.0474 -17.0474 -16.6984 -16.6984 -16.6517 -16.6517 -16.6164 -16.6164 -16.5485 -16.5485 -16.4174 -16.4174 -16.3675 -16.3675 -6.4696 -6.4696 -6.4664 -6.4664 -3.9257 -3.9257 -3.9192 -3.9192 -3.9164 -3.9164 2.4319 2.4319 4.8890 4.8890 8.5375 8.5375 9.0333 9.0333 9.2778 9.2778 10.3057 10.3057 10.5120 10.5120 10.6053 10.6053 11.6601 11.6601 11.6629 11.6629 13.0142 13.0142 13.0988 13.0989 13.2144 13.2144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 4106 PWs) bands (ev): -38.0907 -38.0907 -38.0708 -38.0708 -38.0604 -38.0604 -17.1331 -17.1331 -17.1152 -17.1152 -17.0634 -17.0634 -16.7111 -16.7111 -16.6402 -16.6402 -16.6076 -16.6076 -16.5559 -16.5559 -16.4220 -16.4220 -16.3690 -16.3690 -6.4678 -6.4678 -6.4638 -6.4638 -3.9254 -3.9254 -3.9171 -3.9171 -3.9082 -3.9082 2.7829 2.7829 5.0438 5.0438 8.0255 8.0255 8.5578 8.5578 9.3268 9.3268 9.8452 9.8452 10.1613 10.1613 10.3411 10.3411 11.9903 11.9903 12.0130 12.0130 12.7873 12.7873 12.8873 12.8873 13.3686 13.3687 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 = 0.2000 0.4000 0.4000 ( 4094 PWs) bands (ev): -38.0823 -38.0823 -38.0720 -38.0720 -38.0675 -38.0675 -17.1332 -17.1332 -17.1184 -17.1184 -17.0771 -17.0771 -16.7303 -16.7303 -16.6219 -16.6219 -16.6023 -16.6023 -16.5745 -16.5745 -16.4088 -16.4088 -16.3538 -16.3538 -6.4664 -6.4664 -6.4640 -6.4640 -3.9292 -3.9292 -3.9133 -3.9133 -3.9049 -3.9049 2.9873 2.9873 5.5198 5.5198 7.6942 7.6942 8.0643 8.0643 9.1825 9.1825 9.5533 9.5533 9.9461 9.9461 10.0461 10.0461 12.3455 12.3455 12.3725 12.3725 12.7787 12.7787 12.8222 12.8223 13.1316 13.1316 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 = 0.4000 0.4000 0.4000 ( 4110 PWs) bands (ev): -38.0778 -38.0778 -38.0719 -38.0719 -38.0719 -38.0719 -17.1375 -17.1375 -17.1343 -17.1343 -17.0892 -17.0892 -16.7573 -16.7573 -16.6170 -16.6170 -16.5896 -16.5896 -16.5831 -16.5831 -16.3614 -16.3614 -16.3502 -16.3502 -6.4670 -6.4670 -6.4657 -6.4657 -3.9356 -3.9356 -3.9089 -3.9089 -3.9072 -3.9072 3.0715 3.0715 6.0485 6.0485 8.0471 8.0471 8.3248 8.3248 8.3250 8.3250 9.0295 9.0295 9.6259 9.6259 9.7394 9.7394 12.5511 12.5511 12.5545 12.5546 12.7557 12.7559 12.8030 12.8030 12.8190 12.8190 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 the Fermi energy is 11.0843 ev ! total energy = -435.18180717 Ry Harris-Foulkes estimate = -435.18180717 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -127.98232888 Ry hartree contribution = 85.14566534 Ry xc contribution = -87.90184523 Ry ewald contribution = -304.44324065 Ry smearing contrib. (-TS) = -0.00005775 Ry convergence has been achieved in 17 iterations Writing output data file Sc3BPb.save init_run : 1.04s CPU 1.43s WALL ( 1 calls) electrons : 27.30s CPU 29.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.65s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 21.55s CPU 23.13s WALL ( 17 calls) sum_band : 4.06s CPU 4.11s WALL ( 17 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.08s CPU 0.08s WALL ( 18 calls) newd : 1.58s CPU 1.60s WALL ( 18 calls) mix_rho : 0.05s CPU 0.06s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 350 calls) cegterg : 20.71s CPU 20.94s WALL ( 170 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.75s WALL ( 170 calls) addusdens : 1.16s CPU 1.15s WALL ( 17 calls) Called by *egterg: h_psi : 11.37s CPU 11.54s WALL ( 930 calls) s_psi : 0.79s CPU 0.80s WALL ( 930 calls) g_psi : 0.02s CPU 0.03s WALL ( 750 calls) cdiaghg : 7.02s CPU 7.11s WALL ( 920 calls) cegterg:over : 0.63s CPU 0.63s WALL ( 750 calls) cegterg:upda : 0.60s CPU 0.62s WALL ( 750 calls) cegterg:last : 0.18s CPU 0.17s WALL ( 170 calls) cdiaghg:chol : 0.41s CPU 0.41s WALL ( 920 calls) cdiaghg:inve : 0.27s CPU 0.27s WALL ( 920 calls) cdiaghg:para : 0.37s CPU 0.45s WALL ( 1840 calls) Called by h_psi: h_psi:vloc : 9.59s CPU 9.73s WALL ( 930 calls) h_psi:vnl : 1.74s CPU 1.78s WALL ( 930 calls) add_vuspsi : 0.95s CPU 0.95s WALL ( 930 calls) General routines calbec : 1.01s CPU 1.07s WALL ( 1100 calls) fft : 0.16s CPU 0.17s WALL ( 542 calls) ffts : 0.02s CPU 0.02s WALL ( 140 calls) fftw : 10.31s CPU 10.57s WALL ( 135072 calls) interpolate : 0.07s CPU 0.07s WALL ( 140 calls) Parallel routines fft_scatter : 4.14s CPU 4.09s WALL ( 135754 calls) PWSCF : 30.96s CPU 36.56s WALL This run was terminated on: 15:43:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=