Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8:14 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 37 17 5 1035 321 57 Max 38 18 6 1040 333 62 Sum 1353 621 193 37385 11753 2103 bravais-lattice index = 14 lattice parameter (alat) = 6.2550 a.u. unit-cell volume = 244.7262 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 433.0000 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)= 6.254993 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Pt 10.00 195.08400 Pt( 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 37385 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 11753 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 86, 22) NL pseudopotentials 0.03 Mb ( 43, 50) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1037) G-vector shells 0.00 Mb ( 261) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 86, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.03 Mb ( 50, 2, 22) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 13.99766, renormalised to 14.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 1.7 secs per-process dynamical memory: 17.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 2.4 secs total energy = -74.97922247 Ry Harris-Foulkes estimate = -75.11977033 Ry estimated scf accuracy < 0.18817715 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 2.9 total cpu time spent up to now is 3.3 secs total energy = -74.99257077 Ry Harris-Foulkes estimate = -75.23746645 Ry estimated scf accuracy < 0.62966905 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 2.0 total cpu time spent up to now is 4.0 secs total energy = -75.08224647 Ry Harris-Foulkes estimate = -75.08363924 Ry estimated scf accuracy < 0.00242985 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 4.7 total cpu time spent up to now is 5.4 secs total energy = -75.08598288 Ry Harris-Foulkes estimate = -75.08717955 Ry estimated scf accuracy < 0.00567675 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 1.0 total cpu time spent up to now is 5.9 secs total energy = -75.08615869 Ry Harris-Foulkes estimate = -75.08624962 Ry estimated scf accuracy < 0.00109284 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-06, avg # of iterations = 1.0 total cpu time spent up to now is 6.5 secs total energy = -75.08592322 Ry Harris-Foulkes estimate = -75.08617368 Ry estimated scf accuracy < 0.00069712 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-06, avg # of iterations = 2.3 total cpu time spent up to now is 7.2 secs total energy = -75.08606459 Ry Harris-Foulkes estimate = -75.08606482 Ry estimated scf accuracy < 0.00001357 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-08, avg # of iterations = 4.0 total cpu time spent up to now is 8.3 secs total energy = -75.08607264 Ry Harris-Foulkes estimate = -75.08607814 Ry estimated scf accuracy < 0.00002757 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 8.9 secs total energy = -75.08607027 Ry Harris-Foulkes estimate = -75.08607381 Ry estimated scf accuracy < 0.00000660 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-08, avg # of iterations = 2.4 total cpu time spent up to now is 9.7 secs total energy = -75.08607507 Ry Harris-Foulkes estimate = -75.08607438 Ry estimated scf accuracy < 0.00000977 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 10.2 secs total energy = -75.08607416 Ry Harris-Foulkes estimate = -75.08607516 Ry estimated scf accuracy < 0.00001154 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 10.8 secs total energy = -75.08607371 Ry Harris-Foulkes estimate = -75.08607426 Ry estimated scf accuracy < 0.00000753 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 11.4 secs total energy = -75.08607373 Ry Harris-Foulkes estimate = -75.08607376 Ry estimated scf accuracy < 0.00000530 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-08, avg # of iterations = 1.0 total cpu time spent up to now is 12.0 secs total energy = -75.08607376 Ry Harris-Foulkes estimate = -75.08607373 Ry estimated scf accuracy < 0.00000520 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 12.5 secs total energy = -75.08607389 Ry Harris-Foulkes estimate = -75.08607376 Ry estimated scf accuracy < 0.00000537 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 13.1 secs total energy = -75.08607183 Ry Harris-Foulkes estimate = -75.08607390 Ry estimated scf accuracy < 0.00000572 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-08, avg # of iterations = 1.4 total cpu time spent up to now is 13.7 secs total energy = -75.08607254 Ry Harris-Foulkes estimate = -75.08607252 Ry estimated scf accuracy < 0.00000027 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 3.8 total cpu time spent up to now is 14.8 secs total energy = -75.08607272 Ry Harris-Foulkes estimate = -75.08607272 Ry estimated scf accuracy < 0.00000038 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 1.0 total cpu time spent up to now is 15.3 secs total energy = -75.08607274 Ry Harris-Foulkes estimate = -75.08607272 Ry estimated scf accuracy < 0.00000038 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 1.0 total cpu time spent up to now is 15.9 secs total energy = -75.08607296 Ry Harris-Foulkes estimate = -75.08607276 Ry estimated scf accuracy < 0.00000049 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 1.5 total cpu time spent up to now is 16.5 secs total energy = -75.08607310 Ry Harris-Foulkes estimate = -75.08607300 Ry estimated scf accuracy < 0.00000124 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 1.0 total cpu time spent up to now is 17.1 secs total energy = -75.08607290 Ry Harris-Foulkes estimate = -75.08607313 Ry estimated scf accuracy < 0.00000202 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 1.0 total cpu time spent up to now is 17.7 secs total energy = -75.08607229 Ry Harris-Foulkes estimate = -75.08607291 Ry estimated scf accuracy < 0.00000138 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 3.3 total cpu time spent up to now is 18.6 secs total energy = -75.08607258 Ry Harris-Foulkes estimate = -75.08607254 Ry estimated scf accuracy < 0.00000001 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 4.1 total cpu time spent up to now is 19.8 secs total energy = -75.08607251 Ry Harris-Foulkes estimate = -75.08607260 Ry estimated scf accuracy < 0.00000022 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 4.0 total cpu time spent up to now is 20.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1419 PWs) bands (ev): 4.8906 4.8906 7.5034 7.5034 7.5034 7.5034 9.8826 9.8826 9.8826 9.8826 10.5835 10.5835 14.2100 14.2100 14.2100 14.2100 17.2538 17.2538 17.2538 17.2538 17.5317 17.5317 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 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 0.1250 ( 1438 PWs) bands (ev): 5.1909 5.1909 7.6263 7.6263 7.6959 7.6959 9.8643 9.8643 9.9263 9.9263 10.5980 10.5980 13.9361 13.9361 14.2896 14.2896 16.2585 16.2585 16.5681 16.5681 17.2027 17.2027 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 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 0.2500 ( 1438 PWs) bands (ev): 6.0272 6.0272 7.9601 7.9601 8.1797 8.1797 9.8339 9.8339 10.0227 10.0227 10.6793 10.6793 13.2403 13.2403 14.1417 14.1417 14.9626 14.9626 15.2649 15.2649 16.7892 16.7892 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 0.7487 0.7487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3750 ( 1454 PWs) bands (ev): 7.1252 7.1252 8.3698 8.3698 8.7634 8.7634 9.7928 9.7928 10.1304 10.1304 10.8363 10.8363 12.4436 12.4436 13.1150 13.1150 14.0390 14.0390 14.3094 14.3094 16.3746 16.3746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 1462 PWs) bands (ev): 7.7026 7.7026 8.5735 8.5735 9.3108 9.3108 9.5760 9.5760 10.2005 10.2005 10.9336 10.9336 12.0428 12.0428 12.3366 12.3366 13.6769 13.6769 13.9623 13.9623 16.1976 16.1976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1250 ( 1440 PWs) bands (ev): 5.4741 5.4741 7.7612 7.7612 7.8586 7.8586 9.8102 9.8102 9.9148 9.9148 10.6348 10.6348 13.9196 13.9196 14.2277 14.2277 15.4850 15.4850 15.8824 15.8824 17.2871 17.2871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2500 ( 1448 PWs) bands (ev): 6.2479 6.2479 8.0476 8.0476 8.3261 8.3261 9.7531 9.7531 9.8801 9.8801 10.6776 10.6776 13.4510 13.4510 13.9836 13.9836 14.6581 14.6581 15.0023 15.0023 17.0277 17.0277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.3750 ( 1463 PWs) bands (ev): 7.2195 7.2195 8.3755 8.3755 8.7970 8.7970 9.6867 9.6867 10.0686 10.0686 10.6330 10.6330 12.7679 12.7679 13.0053 13.0053 14.3403 14.3403 14.5819 14.5819 16.5980 16.5980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.5000 ( 1460 PWs) bands (ev): 7.7192 7.7192 8.5567 8.5567 8.9102 8.9102 9.6929 9.6929 10.3637 10.3637 10.6304 10.6304 12.1360 12.1360 12.5925 12.5925 14.1169 14.1169 14.4654 14.4654 16.3812 16.3812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 1438 PWs) bands (ev): 6.7808 6.7808 8.1477 8.1477 8.7927 8.7927 9.5059 9.5059 9.8438 9.8438 10.5067 10.5067 13.5149 13.5149 13.8372 13.8372 14.3258 14.3258 14.9829 14.9829 17.2192 17.2192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.3750 ( 1462 PWs) bands (ev): 7.2895 7.2895 8.1482 8.1482 9.1607 9.1607 9.3799 9.3799 10.0460 10.0460 10.5718 10.5718 12.9264 12.9264 13.6941 13.6941 14.5068 14.5068 15.3531 15.3531 17.0243 17.0243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 1468 PWs) bands (ev): 7.5041 7.5041 8.0939 8.0939 9.0916 9.0916 9.5090 9.5090 9.9613 9.9613 11.5434 11.5434 11.9961 11.9961 13.6241 13.6241 14.5510 14.5510 15.6551 15.6551 16.7833 16.7833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.3750 ( 1472 PWs) bands (ev): 7.2307 7.2307 7.8185 7.8185 8.9448 8.9448 9.3873 9.3873 10.5158 10.5158 11.0619 11.0619 13.3403 13.3403 14.0887 14.0887 14.5277 14.5277 16.2431 16.2431 17.2470 17.2470 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.5000 ( 1462 PWs) bands (ev): 7.1969 7.1969 7.6711 7.6711 8.8327 8.8327 9.2484 9.2484 10.8081 10.8081 11.8811 11.8811 12.9426 12.9426 14.2909 14.2909 14.6362 14.6362 16.7723 16.7723 17.1504 17.1504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 1492 PWs) bands (ev): 7.0678 7.0678 7.5197 7.5197 8.6957 8.6957 9.0963 9.0963 11.5142 11.5142 12.0347 12.0347 13.4351 13.4351 14.0697 14.0697 14.8906 14.8906 17.1876 17.1876 17.3530 17.3530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1250 ( 1457 PWs) bands (ev): 5.7481 5.7481 7.9355 7.9355 7.9652 7.9652 9.7630 9.7630 9.8439 9.8439 10.6258 10.6258 14.0283 14.0283 14.1182 14.1182 14.8222 14.8222 16.3271 16.3271 16.4065 16.4065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2500 ( 1452 PWs) bands (ev): 6.4850 6.4850 8.1861 8.1861 8.4048 8.4048 9.6934 9.6934 9.7482 9.7482 10.5078 10.5078 13.6532 13.6532 14.0077 14.0077 14.6112 14.6112 15.0696 15.0696 16.4993 16.4993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.3750 ( 1458 PWs) bands (ev): 7.3742 7.3742 8.4487 8.4487 8.7513 8.7513 9.5838 9.5838 9.9977 9.9977 10.4204 10.4204 13.0160 13.0160 13.2468 13.2468 14.1275 14.1275 15.0916 15.0916 16.5485 16.5485 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 0.6487 0.6487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.5000 ( 1460 PWs) bands (ev): 7.8320 7.8320 8.5378 8.5378 8.7565 8.7565 9.5622 9.5622 10.2278 10.2278 10.7623 10.7623 12.1346 12.1346 12.9902 12.9902 13.8048 13.8048 15.4097 15.4097 16.5000 16.5000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2500 ( 1457 PWs) bands (ev): 7.0562 7.0562 8.3160 8.3160 8.7658 8.7658 9.4588 9.4588 9.7287 9.7287 10.1708 10.1708 13.7793 13.7793 14.1408 14.1408 14.4308 14.4308 15.1238 15.1238 16.3365 16.3365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.3750 ( 1469 PWs) bands (ev): 7.5580 7.5580 8.2857 8.2857 8.9950 8.9950 9.3730 9.3730 9.9002 9.9002 10.4166 10.4166 13.0990 13.0990 13.8964 13.8964 14.2882 14.2882 15.8869 15.8869 16.5900 16.5900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.5000 ( 1464 PWs) bands (ev): 7.7435 7.7435 8.2022 8.2022 8.9414 8.9414 9.4373 9.4373 9.9122 9.9122 11.4833 11.4833 12.0071 12.0071 13.8846 13.8846 13.9943 13.9943 16.6540 16.6540 16.7593 16.7593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.3750 ( 1473 PWs) bands (ev): 7.5243 7.5243 7.9720 7.9720 8.9057 8.9057 9.3353 9.3353 10.4493 10.4493 10.8961 10.8961 13.1730 13.1730 13.8048 13.8048 14.7591 14.7591 16.8174 16.8174 16.8864 16.8864 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.5000 ( 1466 PWs) bands (ev): 7.4810 7.4810 7.8393 7.8393 8.8138 8.8138 9.2287 9.2287 10.7334 10.7334 11.8913 11.8913 12.5458 12.5458 13.7280 13.7280 14.8770 14.8770 17.1378 17.1378 17.6892 17.6892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.5000 ( 1468 PWs) bands (ev): 7.3663 7.3663 7.7059 7.7059 8.7023 8.7023 9.0914 9.0914 11.5296 11.5296 12.0433 12.0433 12.8336 12.8336 13.3759 13.3759 15.1514 15.1514 17.7693 17.7693 18.0209 18.0209 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 1457 PWs) bands (ev): 7.7426 7.7426 8.6211 8.6211 8.6258 8.6258 9.4655 9.4655 9.6433 9.6433 9.6567 9.6567 13.9241 13.9241 14.1022 14.1022 15.3290 15.3290 15.3456 15.3456 15.6377 15.6377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.3750 ( 1467 PWs) bands (ev): 8.1050 8.1050 8.5617 8.5617 8.7049 8.7049 9.4157 9.4157 9.6378 9.6378 10.2839 10.2839 13.2051 13.2051 13.6928 13.6928 14.8999 14.8999 16.3143 16.3143 16.8790 16.8790 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 0.9754 0.9754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 1472 PWs) bands (ev): 8.0569 8.0569 8.5051 8.5051 8.7414 8.7414 9.4231 9.4231 9.7508 9.7508 11.4918 11.4918 11.9596 11.9596 13.4740 13.4740 14.7977 14.7977 16.8039 16.8039 18.1229 18.1229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.3750 ( 1463 PWs) bands (ev): 8.1529 8.1529 8.3826 8.3826 8.8935 8.8935 9.3365 9.3365 10.2073 10.2073 10.5201 10.5201 12.9281 12.9281 13.2684 13.2684 15.5622 15.5622 16.7090 16.7090 18.0178 18.0178 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 0.2736 0.2736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.5000 ( 1466 PWs) bands (ev): 8.0732 8.0732 8.3143 8.3143 8.8641 8.8641 9.2769 9.2769 10.4469 10.4469 11.7137 11.7137 11.9640 11.9640 13.0433 13.0433 15.6768 15.6768 17.2325 17.2325 19.2708 19.2708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 1452 PWs) bands (ev): 8.1330 8.1330 8.1372 8.1372 8.8357 8.8357 9.1170 9.1170 11.5650 11.5650 11.6124 11.6124 12.2494 12.2494 12.2534 12.2534 15.9409 15.9409 17.8331 17.8331 18.9880 18.9880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.3750 ( 1457 PWs) bands (ev): 8.3065 8.3065 8.6513 8.6513 9.1976 9.1976 9.7696 9.7696 10.1732 10.1732 10.2531 10.2531 12.5216 12.5216 12.8533 12.8533 16.7210 16.7210 16.7672 16.7672 18.2925 18.2925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.5000 ( 1472 PWs) bands (ev): 8.3561 8.3561 8.6120 8.6120 9.1555 9.1555 9.9352 9.9352 10.0637 10.0637 11.2376 11.2376 11.8643 11.8643 12.5730 12.5730 16.7746 16.7746 17.4469 17.4469 17.7553 17.7553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.5000 ( 1464 PWs) bands (ev): 8.5168 8.5168 8.5651 8.5651 9.2317 9.2317 9.7431 9.7431 10.8406 10.8406 11.3360 11.3360 11.6523 11.6523 12.0992 12.0992 16.9347 16.9347 17.1438 17.1438 17.8933 17.8933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 1472 PWs) bands (ev): 8.6514 8.6514 8.6514 8.6514 9.3221 9.3221 10.2791 10.2791 11.0081 11.0081 11.0081 11.0081 11.6589 11.6589 11.6589 11.6589 15.9933 15.9933 17.9165 17.9165 17.9165 17.9165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.2551 ev ! total energy = -75.08607254 Ry Harris-Foulkes estimate = -75.08607254 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.62649917 Ry hartree contribution = 9.40842079 Ry xc contribution = -30.24605839 Ry ewald contribution = -62.87479198 Ry smearing contrib. (-TS) = -0.00014212 Ry convergence has been achieved in 26 iterations Writing output data file ZrPt.save init_run : 0.40s CPU 0.45s WALL ( 1 calls) electrons : 18.49s CPU 19.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.29s CPU 0.31s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 14.72s CPU 15.39s WALL ( 26 calls) sum_band : 3.08s CPU 3.15s WALL ( 26 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 27 calls) v_h : 0.00s CPU 0.01s WALL ( 27 calls) v_xc : 0.07s CPU 0.07s WALL ( 27 calls) newd : 0.55s CPU 0.55s WALL ( 27 calls) mix_rho : 0.04s CPU 0.05s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 1855 calls) cegterg : 14.19s CPU 14.66s WALL ( 910 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.90s WALL ( 910 calls) addusdens : 0.32s CPU 0.33s WALL ( 26 calls) Called by *egterg: h_psi : 8.26s CPU 8.57s WALL ( 2744 calls) s_psi : 0.28s CPU 0.25s WALL ( 2744 calls) g_psi : 0.00s CPU 0.02s WALL ( 1799 calls) cdiaghg : 4.93s CPU 4.98s WALL ( 2709 calls) cegterg:over : 0.27s CPU 0.35s WALL ( 1799 calls) cegterg:upda : 0.26s CPU 0.27s WALL ( 1799 calls) cegterg:last : 0.14s CPU 0.14s WALL ( 946 calls) cdiaghg:chol : 0.31s CPU 0.29s WALL ( 2709 calls) cdiaghg:inve : 0.06s CPU 0.06s WALL ( 2709 calls) cdiaghg:para : 0.34s CPU 0.37s WALL ( 5418 calls) Called by h_psi: h_psi:vloc : 7.62s CPU 7.85s WALL ( 2744 calls) h_psi:vnl : 0.64s CPU 0.71s WALL ( 2744 calls) add_vuspsi : 0.35s CPU 0.39s WALL ( 2744 calls) General routines calbec : 0.39s CPU 0.43s WALL ( 3654 calls) fft : 0.16s CPU 0.16s WALL ( 821 calls) ffts : 0.02s CPU 0.01s WALL ( 212 calls) fftw : 8.34s CPU 8.65s WALL ( 243520 calls) interpolate : 0.07s CPU 0.05s WALL ( 212 calls) Parallel routines fft_scatter : 4.53s CPU 4.75s WALL ( 244553 calls) PWSCF : 20.42s CPU 22.65s WALL This run was terminated on: 21: 8:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=