Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 5:56 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 Pd.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 68 29 9 2534 703 119 Max 69 30 10 2538 726 123 Sum 2449 1057 325 91287 25821 4337 bravais-lattice index = 14 lattice parameter (alat) = 7.5136 a.u. unit-cell volume = 424.1658 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 7.513551 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Sn 14.00 118.71000 Sn( 1.00) Pd 18.00 106.42000 Pd( 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: 91287 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 25821 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 180, 72) NL pseudopotentials 0.19 Mb ( 90, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2536) G-vector shells 0.00 Mb ( 532) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 180, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.30 Mb ( 136, 2, 72) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 59.99633, renormalised to 60.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 1.4 total cpu time spent up to now is 12.3 secs total energy = -747.62259071 Ry Harris-Foulkes estimate = -748.01711504 Ry estimated scf accuracy < 0.45903296 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-04, avg # of iterations = 3.1 total cpu time spent up to now is 15.5 secs total energy = -747.28709441 Ry Harris-Foulkes estimate = -748.41216209 Ry estimated scf accuracy < 3.58184995 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-04, avg # of iterations = 2.8 total cpu time spent up to now is 18.4 secs total energy = -747.89527955 Ry Harris-Foulkes estimate = -747.90609691 Ry estimated scf accuracy < 0.03423632 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 2.0 total cpu time spent up to now is 20.9 secs total energy = -747.89876545 Ry Harris-Foulkes estimate = -747.89938372 Ry estimated scf accuracy < 0.00144828 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 3.6 total cpu time spent up to now is 24.0 secs total energy = -747.89910837 Ry Harris-Foulkes estimate = -747.89911847 Ry estimated scf accuracy < 0.00002248 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-08, avg # of iterations = 2.2 total cpu time spent up to now is 26.9 secs total energy = -747.89911410 Ry Harris-Foulkes estimate = -747.89911441 Ry estimated scf accuracy < 0.00000093 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 29.6 secs total energy = -747.89911423 Ry Harris-Foulkes estimate = -747.89911423 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 2.3 total cpu time spent up to now is 32.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -63.9647 -63.9647 -32.8387 -32.8387 -28.3925 -28.3925 -28.3925 -28.3925 -1.7060 -1.7060 -1.7060 -1.7060 -1.6653 -1.6653 -1.6358 -1.6358 -1.4831 -1.4831 -1.4831 -1.4831 -0.5618 -0.5618 -0.5613 -0.5613 -0.5613 -0.5613 -0.4033 -0.4033 -0.4033 -0.4033 -0.2883 -0.2883 -0.1217 -0.1217 0.0179 0.0179 0.0179 0.0179 6.3745 6.3745 15.1087 15.1087 15.1087 15.1087 16.1746 16.1746 16.1746 16.1746 16.3602 16.3602 17.2953 17.2953 17.2953 17.2953 17.5496 17.5496 20.7555 20.7555 20.7555 20.7555 21.5616 21.5616 24.6344 24.6344 24.6344 24.6344 25.0824 25.0824 26.7442 26.7442 27.3597 27.3597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 ( 3239 PWs) bands (ev): -63.9647 -63.9647 -32.8389 -32.8389 -28.3932 -28.3932 -28.3926 -28.3926 -1.6927 -1.6927 -1.6612 -1.6612 -1.6300 -1.6300 -1.6021 -1.6021 -1.4754 -1.4754 -1.4665 -1.4665 -0.5651 -0.5651 -0.5603 -0.5603 -0.5410 -0.5410 -0.4150 -0.4150 -0.4097 -0.4097 -0.3257 -0.3257 -0.1486 -0.1486 -0.0444 -0.0444 -0.0110 -0.0110 6.6607 6.6607 13.4519 13.4519 15.2494 15.2494 15.9889 15.9889 16.0815 16.0815 16.7647 16.7647 17.3614 17.3614 17.8014 17.8014 17.9374 17.9374 20.2591 20.2591 21.1408 21.1408 22.9910 22.9910 24.3098 24.3098 24.3357 24.3357 24.7359 24.7359 25.8548 25.8548 26.5087 26.5088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3234 PWs) bands (ev): -63.9647 -63.9647 -32.8393 -32.8393 -28.3946 -28.3946 -28.3926 -28.3926 -1.6744 -1.6744 -1.5641 -1.5641 -1.5362 -1.5362 -1.5236 -1.5236 -1.4600 -1.4600 -1.4391 -1.4391 -0.5953 -0.5953 -0.5521 -0.5521 -0.4818 -0.4818 -0.4461 -0.4461 -0.4333 -0.4333 -0.3988 -0.3988 -0.2248 -0.2248 -0.1681 -0.1681 -0.0579 -0.0579 7.5043 7.5043 11.1609 11.1609 15.6084 15.6084 15.7185 15.7185 15.7877 15.7877 17.2812 17.2812 17.3751 17.3751 18.9258 18.9258 19.0420 19.0420 19.2711 19.2711 21.4095 21.4095 22.5856 22.5856 22.6767 22.6767 23.9628 23.9628 24.3880 24.3880 26.5473 26.5473 27.4529 27.4529 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 0.5227 0.5227 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 ( 3250 PWs) bands (ev): -63.9647 -63.9647 -32.8395 -32.8395 -28.3953 -28.3953 -28.3927 -28.3927 -1.6667 -1.6667 -1.5164 -1.5164 -1.4676 -1.4676 -1.4606 -1.4606 -1.4549 -1.4549 -1.4469 -1.4469 -0.6356 -0.6356 -0.5361 -0.5361 -0.4666 -0.4666 -0.4552 -0.4552 -0.4364 -0.4364 -0.4140 -0.4140 -0.3125 -0.3125 -0.2162 -0.2162 -0.0766 -0.0766 8.4883 8.4883 9.6486 9.6486 15.6058 15.6058 15.6705 15.6705 15.8584 15.8584 17.3800 17.3800 17.5280 17.5280 18.6922 18.6922 20.2703 20.2703 20.6851 20.6851 20.7408 20.7408 20.8739 20.8739 21.7756 21.7756 22.9229 22.9229 24.3119 24.3119 28.4513 28.4513 29.1083 29.1083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3227 PWs) bands (ev): -63.9647 -63.9647 -32.8391 -32.8391 -28.3936 -28.3936 -28.3929 -28.3929 -1.6616 -1.6616 -1.6455 -1.6455 -1.6093 -1.6093 -1.5642 -1.5642 -1.4652 -1.4652 -1.4532 -1.4532 -0.5673 -0.5673 -0.5543 -0.5543 -0.5311 -0.5311 -0.4332 -0.4332 -0.4044 -0.4044 -0.3546 -0.3546 -0.1740 -0.1740 -0.0746 -0.0746 -0.0575 -0.0575 6.9461 6.9461 13.4891 13.4891 13.8923 13.8923 16.0033 16.0033 16.0443 16.0443 17.0051 17.0051 17.2965 17.2965 17.7244 17.7244 18.4250 18.4250 20.3028 20.3028 22.1851 22.1851 22.6114 22.6114 23.6796 23.6796 24.5367 24.5367 24.9632 24.9632 25.5717 25.5717 26.0293 26.0293 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 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3245 PWs) bands (ev): -63.9647 -63.9647 -32.8395 -32.8395 -28.3948 -28.3948 -28.3931 -28.3931 -1.6400 -1.6400 -1.5720 -1.5720 -1.5370 -1.5370 -1.4991 -1.4991 -1.4492 -1.4492 -1.4278 -1.4278 -0.5948 -0.5948 -0.5503 -0.5503 -0.4925 -0.4925 -0.4638 -0.4638 -0.4137 -0.4137 -0.3902 -0.3902 -0.2427 -0.2427 -0.1744 -0.1744 -0.1122 -0.1122 7.7830 7.7830 11.4326 11.4326 14.2325 14.2325 15.8734 15.8734 15.9155 15.9155 16.9618 16.9618 17.4154 17.4154 18.1493 18.1493 19.4703 19.4703 19.5592 19.5592 21.0802 21.0802 22.9079 22.9079 23.1268 23.1268 24.4583 24.4583 25.8756 25.8756 26.2114 26.2114 26.7742 26.7742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3268 PWs) bands (ev): -63.9647 -63.9647 -32.8397 -32.8397 -28.3954 -28.3954 -28.3931 -28.3931 -1.6325 -1.6325 -1.5240 -1.5240 -1.4885 -1.4885 -1.4685 -1.4685 -1.4392 -1.4392 -1.4238 -1.4238 -0.6239 -0.6239 -0.5549 -0.5549 -0.4899 -0.4899 -0.4387 -0.4387 -0.4302 -0.4302 -0.3862 -0.3862 -0.3050 -0.3050 -0.2250 -0.2250 -0.1360 -0.1360 8.7383 8.7383 9.9629 9.9629 14.6444 14.6444 15.6583 15.6583 15.7851 15.7851 16.9985 16.9985 17.5431 17.5431 18.7081 18.7081 18.9447 18.9447 20.1976 20.1976 20.8625 20.8625 21.2558 21.2558 23.5355 23.5355 24.0736 24.0736 25.9264 25.9264 26.7946 26.7946 27.2513 27.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3249 PWs) bands (ev): -63.9647 -63.9647 -32.8398 -32.8398 -28.3953 -28.3953 -28.3936 -28.3936 -1.5768 -1.5768 -1.5598 -1.5598 -1.5197 -1.5197 -1.4828 -1.4828 -1.4262 -1.4262 -1.4095 -1.4095 -0.6094 -0.6094 -0.5226 -0.5226 -0.4975 -0.4975 -0.4787 -0.4787 -0.4140 -0.4140 -0.3568 -0.3568 -0.2823 -0.2823 -0.2323 -0.2323 -0.1953 -0.1953 8.5896 8.5896 12.1461 12.1461 12.2184 12.2184 15.3223 15.3223 16.0909 16.0909 16.5176 16.5176 17.5104 17.5104 17.8225 17.8225 18.7377 18.7377 20.3744 20.3744 21.0746 21.0746 23.4875 23.4875 23.8593 23.8593 24.2736 24.2736 25.0894 25.0894 26.6329 26.6329 28.0369 28.0369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3264 PWs) bands (ev): -63.9647 -63.9647 -32.8400 -32.8400 -28.3958 -28.3958 -28.3937 -28.3937 -1.5647 -1.5647 -1.5305 -1.5305 -1.5167 -1.5167 -1.4564 -1.4564 -1.4239 -1.4239 -1.4057 -1.4057 -0.5921 -0.5921 -0.5624 -0.5624 -0.4861 -0.4861 -0.4389 -0.4389 -0.4146 -0.4146 -0.3874 -0.3874 -0.2905 -0.2905 -0.2642 -0.2642 -0.2338 -0.2338 9.4568 9.4568 10.8424 10.8424 12.8576 12.8576 14.5445 14.5445 16.0874 16.0874 16.4713 16.4713 17.5352 17.5352 18.0268 18.0268 18.2548 18.2548 21.0282 21.0282 21.2758 21.2758 22.8273 22.8273 23.3269 23.3269 24.7662 24.7662 25.0961 25.0961 27.3693 27.3693 27.5550 27.5551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3216 PWs) bands (ev): -63.9646 -63.9646 -32.8401 -32.8401 -28.3960 -28.3960 -28.3939 -28.3939 -1.5594 -1.5594 -1.5344 -1.5344 -1.4772 -1.4772 -1.4542 -1.4542 -1.4273 -1.4273 -1.4006 -1.4006 -0.5680 -0.5680 -0.5432 -0.5432 -0.4593 -0.4593 -0.4542 -0.4542 -0.4014 -0.4014 -0.3986 -0.3986 -0.3875 -0.3875 -0.2509 -0.2509 -0.2446 -0.2446 10.1851 10.1851 11.6919 11.6919 11.7129 11.7129 13.4016 13.4016 16.2008 16.2008 16.3193 16.3193 17.5193 17.5193 17.9983 17.9983 18.0705 18.0705 21.2617 21.2617 22.5628 22.5628 23.0647 23.0647 23.2090 23.2090 24.1586 24.1586 24.2392 24.2392 25.8324 25.8324 27.4289 27.4289 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 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3224 PWs) bands (ev): -63.9647 -63.9647 -32.8393 -32.8393 -28.3937 -28.3937 -28.3934 -28.3934 -1.6449 -1.6449 -1.6344 -1.6344 -1.5839 -1.5839 -1.5348 -1.5348 -1.4535 -1.4535 -1.4443 -1.4443 -0.5699 -0.5699 -0.5443 -0.5443 -0.5292 -0.5292 -0.4514 -0.4514 -0.3894 -0.3894 -0.3793 -0.3793 -0.2110 -0.2110 -0.1019 -0.1019 -0.0801 -0.0801 7.2307 7.2307 13.6408 13.6408 13.6925 13.6925 14.6512 14.6512 16.4638 16.4638 16.5575 16.5575 17.7626 17.7626 17.9879 17.9879 18.0631 18.0631 21.4203 21.4203 21.6332 21.6332 23.0684 23.0684 23.4506 23.4506 23.5769 23.5769 24.1780 24.1780 25.9423 25.9423 27.8709 27.8709 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 0.3315 0.3315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3245 PWs) bands (ev): -63.9647 -63.9647 -32.8396 -32.8396 -28.3948 -28.3948 -28.3935 -28.3935 -1.6236 -1.6236 -1.5790 -1.5790 -1.5318 -1.5318 -1.4792 -1.4792 -1.4445 -1.4445 -1.4223 -1.4223 -0.5941 -0.5941 -0.5550 -0.5550 -0.4991 -0.4991 -0.4691 -0.4691 -0.4097 -0.4097 -0.3719 -0.3719 -0.2756 -0.2756 -0.1818 -0.1818 -0.1232 -0.1232 8.0622 8.0622 11.6979 11.6979 14.1150 14.1150 15.0098 15.0098 15.9526 15.9526 16.5436 16.5436 17.5808 17.5808 18.2675 18.2675 18.5950 18.5950 20.1899 20.1899 20.6322 20.6322 23.1298 23.1298 23.5015 23.5015 24.0704 24.0704 26.1839 26.1839 26.9511 26.9511 27.4806 27.4806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3268 PWs) bands (ev): -63.9647 -63.9647 -32.8398 -32.8398 -28.3954 -28.3954 -28.3935 -28.3935 -1.6150 -1.6150 -1.5339 -1.5339 -1.4975 -1.4975 -1.4630 -1.4630 -1.4439 -1.4439 -1.4148 -1.4148 -0.6238 -0.6238 -0.5639 -0.5639 -0.5020 -0.5020 -0.4259 -0.4259 -0.4212 -0.4212 -0.3811 -0.3811 -0.2909 -0.2909 -0.2373 -0.2373 -0.1515 -0.1515 8.9954 8.9954 10.2669 10.2669 14.4505 14.4505 15.4327 15.4327 15.6315 15.6315 16.4656 16.4656 17.5676 17.5676 18.4828 18.4828 19.0116 19.0116 19.5073 19.5073 19.5453 19.5453 23.0247 23.0247 24.2065 24.2065 24.9913 24.9913 25.9099 25.9099 26.0846 26.0846 26.9290 26.9290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3247 PWs) bands (ev): -63.9646 -63.9646 -32.8399 -32.8399 -28.3952 -28.3952 -28.3940 -28.3940 -1.5845 -1.5845 -1.5757 -1.5757 -1.5190 -1.5190 -1.4651 -1.4651 -1.4348 -1.4348 -1.4134 -1.4134 -0.6171 -0.6171 -0.5609 -0.5609 -0.4930 -0.4930 -0.4602 -0.4602 -0.3987 -0.3987 -0.3536 -0.3536 -0.3178 -0.3178 -0.2187 -0.2187 -0.1479 -0.1479 8.8691 8.8691 12.3389 12.3389 12.5092 12.5092 15.1705 15.1705 15.4867 15.4867 16.2472 16.2472 17.6210 17.6210 17.8138 17.8138 18.5214 18.5214 19.2458 19.2458 21.4750 21.4750 21.5433 21.5433 23.8459 23.8459 25.8187 25.8187 26.4867 26.4867 27.0538 27.0538 27.8173 27.8173 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 0.0088 0.0088 0.0001 0.0001 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 ( 3234 PWs) bands (ev): -63.9646 -63.9646 -32.8400 -32.8400 -28.3956 -28.3956 -28.3941 -28.3941 -1.5743 -1.5743 -1.5470 -1.5470 -1.5200 -1.5200 -1.4607 -1.4607 -1.4343 -1.4343 -1.4121 -1.4121 -0.6243 -0.6243 -0.5811 -0.5811 -0.4860 -0.4860 -0.4165 -0.4165 -0.4036 -0.4036 -0.3801 -0.3801 -0.3190 -0.3190 -0.2222 -0.2222 -0.1771 -0.1771 9.7356 9.7356 11.1090 11.1090 13.0426 13.0426 14.7367 14.7367 15.7090 15.7090 16.0959 16.0959 17.4411 17.4411 17.7193 17.7193 18.2293 18.2293 19.4417 19.4417 20.5451 20.5451 22.2233 22.2233 24.4405 24.4405 24.5090 24.5090 26.4659 26.4659 27.7502 27.7502 28.0536 28.0536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3228 PWs) bands (ev): -63.9646 -63.9646 -32.8401 -32.8401 -28.3959 -28.3959 -28.3943 -28.3943 -1.5693 -1.5693 -1.5366 -1.5366 -1.5223 -1.5223 -1.4601 -1.4601 -1.4374 -1.4374 -1.4139 -1.4139 -0.6174 -0.6174 -0.6013 -0.6013 -0.4360 -0.4360 -0.4264 -0.4264 -0.3996 -0.3996 -0.3944 -0.3944 -0.3472 -0.3472 -0.1984 -0.1984 -0.1957 -0.1957 10.5045 10.5045 11.8877 11.8877 11.9078 11.9078 13.7059 13.7059 16.0389 16.0389 16.1176 16.1176 17.0900 17.0900 17.6364 17.6364 17.9985 17.9985 19.8641 19.8641 21.2089 21.2089 21.2103 21.2103 23.4066 23.4066 25.3187 25.3187 26.6900 26.6900 26.7787 26.7787 30.1894 30.1894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3253 PWs) bands (ev): -63.9646 -63.9646 -32.8401 -32.8401 -28.3951 -28.3951 -28.3949 -28.3949 -1.5881 -1.5881 -1.5848 -1.5848 -1.5196 -1.5196 -1.4784 -1.4784 -1.4372 -1.4372 -1.4248 -1.4248 -0.6442 -0.6442 -0.6170 -0.6170 -0.4607 -0.4607 -0.4371 -0.4371 -0.3857 -0.3857 -0.3462 -0.3462 -0.3345 -0.3345 -0.1833 -0.1833 -0.1137 -0.1137 9.6747 9.6747 12.8243 12.8243 12.8492 12.8492 13.9456 13.9456 15.6491 15.6491 15.6662 15.6662 16.8216 16.8216 17.9385 17.9385 18.1277 18.1277 19.8161 19.8161 19.8596 19.8596 19.9291 19.9291 23.4636 23.4636 27.1692 27.1692 27.2978 27.2978 28.9421 28.9421 29.4096 29.4096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3238 PWs) bands (ev): -63.9646 -63.9646 -32.8402 -32.8402 -28.3955 -28.3955 -28.3949 -28.3949 -1.5840 -1.5840 -1.5765 -1.5765 -1.5258 -1.5258 -1.4989 -1.4989 -1.4371 -1.4371 -1.4322 -1.4322 -0.6585 -0.6585 -0.6389 -0.6389 -0.4471 -0.4471 -0.4086 -0.4086 -0.3959 -0.3959 -0.3550 -0.3550 -0.3198 -0.3198 -0.1514 -0.1514 -0.1199 -0.1199 10.5403 10.5403 11.8205 11.8205 13.2042 13.2042 14.7621 14.7621 15.1642 15.1642 15.2457 15.2457 16.3284 16.3284 17.7117 17.7117 18.2147 18.2147 19.2667 19.2667 19.4802 19.4802 20.5432 20.5432 22.2585 22.2585 27.6442 27.6442 28.8574 28.8574 29.3258 29.3258 30.4151 30.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3248 PWs) bands (ev): -63.9646 -63.9646 -32.8403 -32.8403 -28.3956 -28.3956 -28.3950 -28.3950 -1.5911 -1.5911 -1.5801 -1.5801 -1.5370 -1.5370 -1.5148 -1.5148 -1.4446 -1.4446 -1.4411 -1.4411 -0.6674 -0.6674 -0.6658 -0.6658 -0.4185 -0.4185 -0.4102 -0.4102 -0.3838 -0.3838 -0.3763 -0.3763 -0.2944 -0.2944 -0.1105 -0.1105 -0.1105 -0.1105 11.4449 11.4449 12.4003 12.4003 12.4109 12.4109 14.4892 14.4892 14.9998 14.9998 15.5110 15.5110 15.5313 15.5313 17.6730 17.6730 17.9067 17.9067 19.4291 19.4291 19.7534 19.7534 19.8862 19.8862 21.0614 21.0614 28.9407 28.9407 29.8462 29.8462 30.0002 30.0002 31.0945 31.0946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3184 PWs) bands (ev): -63.9645 -63.9645 -32.8403 -32.8403 -28.3954 -28.3954 -28.3954 -28.3954 -1.6021 -1.6021 -1.6021 -1.6021 -1.5382 -1.5382 -1.5382 -1.5382 -1.4593 -1.4593 -1.4464 -1.4464 -0.6898 -0.6898 -0.6794 -0.6794 -0.4094 -0.4094 -0.4094 -0.4094 -0.3711 -0.3711 -0.3711 -0.3711 -0.2680 -0.2680 -0.0721 -0.0721 -0.0721 -0.0721 12.7786 12.7786 12.7786 12.7786 12.7900 12.7900 13.1808 13.1808 15.0288 15.0288 15.0288 15.0288 15.1565 15.1565 17.7069 17.7069 17.7069 17.7069 19.3126 19.3126 19.3126 19.3126 19.5498 19.5498 20.1251 20.1251 31.1499 31.1499 31.1499 31.1499 31.4622 31.4622 32.1713 32.1713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 21.4107 ev ! total energy = -747.89911423 Ry Harris-Foulkes estimate = -747.89911423 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.55144010 Ry hartree contribution = 135.84370982 Ry xc contribution = -176.39894734 Ry ewald contribution = -552.79233969 Ry smearing contrib. (-TS) = -0.00009694 Ry convergence has been achieved in 8 iterations Writing output data file Sn3Pd.save init_run : 0.99s CPU 1.08s WALL ( 1 calls) electrons : 25.17s CPU 29.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.73s CPU 0.76s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 20.42s CPU 20.80s WALL ( 9 calls) sum_band : 3.98s CPU 4.02s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.74s CPU 0.78s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 380 calls) cegterg : 19.76s CPU 20.06s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.79s WALL ( 180 calls) addusdens : 0.58s CPU 0.58s WALL ( 9 calls) Called by *egterg: h_psi : 12.80s CPU 13.02s WALL ( 686 calls) s_psi : 0.92s CPU 0.95s WALL ( 686 calls) g_psi : 0.02s CPU 0.02s WALL ( 486 calls) cdiaghg : 5.10s CPU 5.12s WALL ( 646 calls) cegterg:over : 0.54s CPU 0.58s WALL ( 486 calls) cegterg:upda : 0.43s CPU 0.41s WALL ( 486 calls) cegterg:last : 0.14s CPU 0.18s WALL ( 180 calls) cdiaghg:chol : 0.32s CPU 0.31s WALL ( 646 calls) cdiaghg:inve : 0.20s CPU 0.19s WALL ( 646 calls) cdiaghg:para : 0.34s CPU 0.33s WALL ( 1292 calls) Called by h_psi: h_psi:vloc : 11.04s CPU 11.23s WALL ( 686 calls) h_psi:vnl : 1.72s CPU 1.76s WALL ( 686 calls) add_vuspsi : 0.96s CPU 0.94s WALL ( 686 calls) General routines calbec : 1.04s CPU 1.07s WALL ( 866 calls) fft : 0.06s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 12.15s CPU 12.40s WALL ( 159028 calls) interpolate : 0.04s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 4.72s CPU 4.74s WALL ( 159373 calls) PWSCF : 29.05s CPU 34.88s WALL This run was terminated on: 21: 6:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=