Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 4:47 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 66 33 9 2434 867 135 Max 67 34 10 2439 890 140 Sum 2385 1201 349 87655 31559 4945 bravais-lattice index = 14 lattice parameter (alat) = 8.6379 a.u. unit-cell volume = 644.5108 (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)= 8.637937 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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 Sn 14.00 118.71000 Sn( 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: 87655 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 31559 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 226, 60) NL pseudopotentials 0.26 Mb ( 113, 150) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2436) G-vector shells 0.00 Mb ( 517) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 226, 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 49.99093, renormalised to 50.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 54.2 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 4.8 secs total energy = -462.26752986 Ry Harris-Foulkes estimate = -463.42606138 Ry estimated scf accuracy < 1.48635020 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 5.0 total cpu time spent up to now is 6.5 secs total energy = -462.62415033 Ry Harris-Foulkes estimate = -463.88207056 Ry estimated scf accuracy < 2.87394436 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 4.2 total cpu time spent up to now is 8.0 secs total energy = -463.09586431 Ry Harris-Foulkes estimate = -463.09897121 Ry estimated scf accuracy < 0.02471100 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-05, avg # of iterations = 6.8 total cpu time spent up to now is 10.2 secs total energy = -463.11482461 Ry Harris-Foulkes estimate = -463.11633412 Ry estimated scf accuracy < 0.01171546 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-05, avg # of iterations = 1.0 total cpu time spent up to now is 11.3 secs total energy = -463.11445833 Ry Harris-Foulkes estimate = -463.11506914 Ry estimated scf accuracy < 0.00822745 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 4.8 total cpu time spent up to now is 13.3 secs total energy = -463.11355003 Ry Harris-Foulkes estimate = -463.11958308 Ry estimated scf accuracy < 0.02497481 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 2.0 total cpu time spent up to now is 14.5 secs total energy = -463.11095761 Ry Harris-Foulkes estimate = -463.11404576 Ry estimated scf accuracy < 0.01250892 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 4.7 total cpu time spent up to now is 16.1 secs total energy = -463.11319607 Ry Harris-Foulkes estimate = -463.11318572 Ry estimated scf accuracy < 0.00092155 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 7.1 total cpu time spent up to now is 17.7 secs total energy = -463.11321013 Ry Harris-Foulkes estimate = -463.11323220 Ry estimated scf accuracy < 0.00093409 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 1.1 total cpu time spent up to now is 18.8 secs total energy = -463.11292798 Ry Harris-Foulkes estimate = -463.11321820 Ry estimated scf accuracy < 0.00086218 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 3.7 total cpu time spent up to now is 20.2 secs total energy = -463.11299674 Ry Harris-Foulkes estimate = -463.11306109 Ry estimated scf accuracy < 0.00031288 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-07, avg # of iterations = 3.3 total cpu time spent up to now is 21.4 secs total energy = -463.11296841 Ry Harris-Foulkes estimate = -463.11301287 Ry estimated scf accuracy < 0.00016703 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-07, avg # of iterations = 4.9 total cpu time spent up to now is 22.9 secs total energy = -463.11296488 Ry Harris-Foulkes estimate = -463.11299130 Ry estimated scf accuracy < 0.00003705 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-08, avg # of iterations = 4.9 total cpu time spent up to now is 24.9 secs total energy = -463.11298552 Ry Harris-Foulkes estimate = -463.11299507 Ry estimated scf accuracy < 0.00003018 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-08, avg # of iterations = 1.1 total cpu time spent up to now is 26.0 secs total energy = -463.11297669 Ry Harris-Foulkes estimate = -463.11298637 Ry estimated scf accuracy < 0.00001278 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 5.0 total cpu time spent up to now is 27.9 secs total energy = -463.11298909 Ry Harris-Foulkes estimate = -463.11299275 Ry estimated scf accuracy < 0.00002201 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 1.0 total cpu time spent up to now is 29.0 secs total energy = -463.11298511 Ry Harris-Foulkes estimate = -463.11298924 Ry estimated scf accuracy < 0.00001513 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 3.4 total cpu time spent up to now is 30.3 secs total energy = -463.11298487 Ry Harris-Foulkes estimate = -463.11298654 Ry estimated scf accuracy < 0.00000261 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-09, avg # of iterations = 4.8 total cpu time spent up to now is 32.1 secs total energy = -463.11298613 Ry Harris-Foulkes estimate = -463.11298651 Ry estimated scf accuracy < 0.00000099 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 1.1 total cpu time spent up to now is 33.2 secs total energy = -463.11298600 Ry Harris-Foulkes estimate = -463.11298618 Ry estimated scf accuracy < 0.00000031 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-10, avg # of iterations = 5.2 total cpu time spent up to now is 34.9 secs total energy = -463.11298623 Ry Harris-Foulkes estimate = -463.11298629 Ry estimated scf accuracy < 0.00000022 Ry iteration # 22 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-10, avg # of iterations = 1.1 total cpu time spent up to now is 36.0 secs total energy = -463.11298629 Ry Harris-Foulkes estimate = -463.11298624 Ry estimated scf accuracy < 0.00000010 Ry iteration # 23 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 1.5 total cpu time spent up to now is 37.1 secs total energy = -463.11298630 Ry Harris-Foulkes estimate = -463.11298630 Ry estimated scf accuracy < 0.00000021 Ry iteration # 24 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 1.0 total cpu time spent up to now is 38.2 secs total energy = -463.11298636 Ry Harris-Foulkes estimate = -463.11298630 Ry estimated scf accuracy < 0.00000021 Ry iteration # 25 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 1.8 total cpu time spent up to now is 39.3 secs total energy = -463.11298625 Ry Harris-Foulkes estimate = -463.11298636 Ry estimated scf accuracy < 0.00000036 Ry iteration # 26 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 2.7 total cpu time spent up to now is 40.5 secs total energy = -463.11298619 Ry Harris-Foulkes estimate = -463.11298626 Ry estimated scf accuracy < 0.00000013 Ry iteration # 27 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 5.0 total cpu time spent up to now is 42.2 secs total energy = -463.11298623 Ry Harris-Foulkes estimate = -463.11298624 Ry estimated scf accuracy < 0.00000001 Ry iteration # 28 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 4.9 total cpu time spent up to now is 43.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3911 PWs) bands (ev): -38.0879 -38.0879 -38.0163 -38.0163 -38.0163 -38.0163 -17.1283 -17.1283 -17.1283 -17.1283 -16.9945 -16.9945 -16.6529 -16.6529 -16.6529 -16.6529 -16.5847 -16.5847 -16.5496 -16.5496 -16.3369 -16.3369 -16.3369 -16.3369 -10.2294 -10.2294 -10.2294 -10.2294 -9.1966 -9.1966 -9.1953 -9.1953 -9.1953 -9.1953 2.4349 2.4349 4.7517 4.7517 9.9521 9.9521 10.1573 10.1573 10.1573 10.1573 10.3985 10.3985 10.3985 10.3985 10.9506 10.9506 10.9506 10.9506 10.9537 10.9537 13.2577 13.2577 13.5319 13.5319 13.5319 13.5320 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 0.4026 0.4026 0.4026 0.4026 0.3483 0.3483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 3940 PWs) bands (ev): -38.0819 -38.0819 -38.0224 -38.0224 -38.0163 -38.0163 -17.1256 -17.1256 -17.1118 -17.1118 -17.0001 -17.0001 -16.6532 -16.6532 -16.6453 -16.6453 -16.5895 -16.5895 -16.5404 -16.5404 -16.3633 -16.3633 -16.3456 -16.3456 -10.2286 -10.2286 -10.2277 -10.2277 -9.1958 -9.1958 -9.1943 -9.1943 -9.1929 -9.1929 2.7114 2.7114 4.8025 4.8025 8.7760 8.7760 9.9194 9.9194 10.0636 10.0636 10.6828 10.6828 10.7176 10.7176 10.7186 10.7186 11.0153 11.0153 11.0651 11.0651 12.0912 12.0912 13.3178 13.3178 13.3297 13.3297 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 0.0057 0.0057 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 3972 PWs) bands (ev): -38.0679 -38.0679 -38.0364 -38.0364 -38.0162 -38.0162 -17.1212 -17.1212 -17.0740 -17.0740 -17.0201 -17.0201 -16.6579 -16.6579 -16.6257 -16.6257 -16.6038 -16.6038 -16.5003 -16.5003 -16.4269 -16.4269 -16.3604 -16.3604 -10.2274 -10.2274 -10.2248 -10.2248 -9.1947 -9.1947 -9.1925 -9.1925 -9.1890 -9.1890 3.4032 3.4032 4.5898 4.5898 7.9826 7.9826 9.7505 9.7505 9.8928 9.8928 9.9225 9.9225 10.4266 10.4266 10.4446 10.4446 11.2991 11.2991 11.3242 11.3242 12.4447 12.4447 12.9519 12.9520 13.4183 13.4183 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 ( 3956 PWs) bands (ev): -38.0764 -38.0764 -38.0246 -38.0246 -38.0195 -38.0195 -17.1164 -17.1164 -17.1086 -17.1086 -17.0062 -17.0062 -16.6548 -16.6548 -16.6428 -16.6428 -16.5858 -16.5858 -16.5361 -16.5361 -16.3897 -16.3897 -16.3419 -16.3419 -10.2278 -10.2278 -10.2266 -10.2266 -9.1955 -9.1955 -9.1930 -9.1930 -9.1915 -9.1915 2.9715 2.9715 4.8849 4.8849 8.5662 8.5662 9.1499 9.1499 9.9217 9.9217 10.2183 10.2183 10.4456 10.4456 10.8889 10.8889 11.2337 11.2337 11.3081 11.3081 12.6748 12.6748 12.9217 12.9217 12.9557 12.9557 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 0.9843 0.9843 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 ( 3965 PWs) bands (ev): -38.0633 -38.0633 -38.0364 -38.0364 -38.0207 -38.0207 -17.1132 -17.1132 -17.0827 -17.0827 -17.0254 -17.0254 -16.6609 -16.6609 -16.6367 -16.6367 -16.5827 -16.5827 -16.5151 -16.5151 -16.4293 -16.4293 -16.3483 -16.3483 -10.2266 -10.2266 -10.2247 -10.2247 -9.1947 -9.1947 -9.1916 -9.1916 -9.1884 -9.1884 3.6007 3.6007 4.7976 4.7976 7.9444 7.9444 8.6914 8.6914 9.7928 9.7928 9.9221 9.9221 10.1731 10.1731 10.3250 10.3250 11.6392 11.6392 11.7170 11.7170 12.6168 12.6169 12.6382 12.6383 13.5346 13.5347 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 ( 3984 PWs) bands (ev): -38.0517 -38.0517 -38.0379 -38.0379 -38.0307 -38.0307 -17.1064 -17.1064 -17.0816 -17.0816 -17.0436 -17.0436 -16.6716 -16.6716 -16.6269 -16.6269 -16.5815 -16.5815 -16.5162 -16.5162 -16.4447 -16.4447 -16.3289 -16.3289 -10.2253 -10.2253 -10.2247 -10.2247 -9.1952 -9.1952 -9.1902 -9.1902 -9.1869 -9.1869 4.0137 4.0137 5.2145 5.2145 7.4732 7.4732 7.7845 7.7845 9.6961 9.6961 9.8067 9.8067 9.9030 9.9030 10.0517 10.0517 12.0891 12.0891 12.3359 12.3359 12.3784 12.3784 12.6845 12.6845 13.1310 13.1311 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 ( 3977 PWs) bands (ev): -38.0714 -38.0714 -38.0245 -38.0245 -38.0245 -38.0245 -17.1105 -17.1105 -17.1087 -17.1087 -17.0134 -17.0134 -16.6726 -16.6726 -16.6224 -16.6224 -16.5819 -16.5819 -16.5423 -16.5423 -16.3965 -16.3965 -16.3399 -16.3399 -10.2275 -10.2275 -10.2258 -10.2258 -9.1957 -9.1957 -9.1918 -9.1918 -9.1904 -9.1904 3.2113 3.2113 4.9848 4.9848 8.6802 8.6802 8.7921 8.7921 9.0968 9.0968 10.2285 10.2285 10.3842 10.3842 10.4145 10.4145 11.5401 11.5401 11.5423 11.5424 13.0357 13.0357 13.0794 13.0795 13.1118 13.1120 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 ( 3953 PWs) bands (ev): -38.0594 -38.0594 -38.0365 -38.0365 -38.0244 -38.0244 -17.1109 -17.1109 -17.0909 -17.0909 -17.0333 -17.0333 -16.6866 -16.6866 -16.6121 -16.6121 -16.5731 -16.5731 -16.5431 -16.5431 -16.4031 -16.4031 -16.3433 -16.3433 -10.2265 -10.2265 -10.2247 -10.2247 -9.1954 -9.1954 -9.1907 -9.1907 -9.1882 -9.1882 3.7646 3.7646 5.0025 5.0025 8.0167 8.0167 8.4555 8.4555 9.1776 9.1776 9.7330 9.7330 10.0470 10.0470 10.1365 10.1365 11.9051 11.9051 11.9126 11.9126 12.7408 12.7409 12.8036 12.8036 13.3579 13.3580 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 ( 3964 PWs) bands (ev): -38.0497 -38.0497 -38.0378 -38.0378 -38.0326 -38.0326 -17.1095 -17.1095 -17.0951 -17.0951 -17.0536 -17.0536 -16.7075 -16.7075 -16.5964 -16.5964 -16.5786 -16.5786 -16.5431 -16.5431 -16.3888 -16.3888 -16.3275 -16.3275 -10.2260 -10.2260 -10.2250 -10.2250 -9.1965 -9.1965 -9.1897 -9.1897 -9.1874 -9.1874 4.0838 4.0838 5.4436 5.4436 7.6746 7.6746 7.9077 7.9077 9.0788 9.0788 9.5057 9.5057 9.7358 9.7358 9.8220 9.8220 12.2778 12.2778 12.3272 12.3272 12.6709 12.6710 12.7705 12.7708 13.0022 13.0022 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 ( 3975 PWs) bands (ev): -38.0445 -38.0445 -38.0377 -38.0377 -38.0377 -38.0377 -17.1145 -17.1145 -17.1119 -17.1119 -17.0748 -17.0748 -16.7378 -16.7378 -16.6082 -16.6082 -16.5502 -16.5502 -16.5423 -16.5423 -16.3361 -16.3361 -16.3231 -16.3231 -10.2266 -10.2266 -10.2260 -10.2260 -9.1986 -9.1986 -9.1889 -9.1889 -9.1883 -9.1883 4.2023 4.2023 5.9870 5.9870 8.0605 8.0605 8.1355 8.1355 8.1377 8.1377 9.1415 9.1415 9.3101 9.3101 9.4715 9.4715 12.5138 12.5139 12.5141 12.5142 12.6090 12.6091 12.6973 12.6974 12.7020 12.7021 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 10.9452 ev ! total energy = -463.11298623 Ry Harris-Foulkes estimate = -463.11298623 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -146.26374200 Ry hartree contribution = 94.71009609 Ry xc contribution = -103.71928535 Ry ewald contribution = -307.84000400 Ry smearing contrib. (-TS) = -0.00005097 Ry convergence has been achieved in 28 iterations Writing output data file Sc3SnB.save init_run : 0.77s CPU 1.07s WALL ( 1 calls) electrons : 38.72s CPU 40.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.44s CPU 0.64s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 29.51s CPU 31.06s WALL ( 28 calls) sum_band : 6.55s CPU 6.59s WALL ( 28 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 29 calls) v_h : 0.00s CPU 0.01s WALL ( 29 calls) v_xc : 0.14s CPU 0.13s WALL ( 29 calls) newd : 2.42s CPU 2.44s WALL ( 29 calls) mix_rho : 0.10s CPU 0.10s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.09s WALL ( 570 calls) cegterg : 28.14s CPU 28.55s WALL ( 280 calls) Called by sum_band: sum_band:bec : 1.21s CPU 1.23s WALL ( 280 calls) addusdens : 1.73s CPU 1.73s WALL ( 28 calls) Called by *egterg: h_psi : 16.67s CPU 16.96s WALL ( 1250 calls) s_psi : 1.19s CPU 1.16s WALL ( 1250 calls) g_psi : 0.05s CPU 0.04s WALL ( 960 calls) cdiaghg : 8.18s CPU 8.37s WALL ( 1240 calls) cegterg:over : 0.77s CPU 0.78s WALL ( 960 calls) cegterg:upda : 0.67s CPU 0.71s WALL ( 960 calls) cegterg:last : 0.25s CPU 0.24s WALL ( 280 calls) cdiaghg:chol : 0.51s CPU 0.48s WALL ( 1240 calls) cdiaghg:inve : 0.28s CPU 0.30s WALL ( 1240 calls) cdiaghg:para : 0.42s CPU 0.50s WALL ( 2480 calls) Called by h_psi: h_psi:vloc : 14.17s CPU 14.40s WALL ( 1250 calls) h_psi:vnl : 2.46s CPU 2.52s WALL ( 1250 calls) add_vuspsi : 1.31s CPU 1.36s WALL ( 1250 calls) General routines calbec : 1.53s CPU 1.54s WALL ( 1530 calls) fft : 0.29s CPU 0.27s WALL ( 883 calls) ffts : 0.03s CPU 0.04s WALL ( 228 calls) fftw : 15.64s CPU 15.95s WALL ( 203508 calls) interpolate : 0.11s CPU 0.11s WALL ( 228 calls) Parallel routines fft_scatter : 5.87s CPU 6.15s WALL ( 204619 calls) PWSCF : 42.06s CPU 45.99s WALL This run was terminated on: 16: 5:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=