Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9:30 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 26 7 1263 588 93 Max 44 27 8 1267 601 96 Sum 1549 941 277 45553 21367 3407 bravais-lattice index = 14 lattice parameter (alat) = 7.2943 a.u. unit-cell volume = 388.1132 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.294342 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Rh 17.00 102.90550 Rh( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 45553 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 21367 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 148, 76) NL pseudopotentials 0.15 Mb ( 74, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1267) G-vector shells 0.00 Mb ( 300) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 148, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.32 Mb ( 136, 2, 76) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99769, renormalised to 64.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 32.8 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.75E-04, avg # of iterations = 1.1 total cpu time spent up to now is 6.9 secs total energy = -819.83185754 Ry Harris-Foulkes estimate = -820.34769188 Ry estimated scf accuracy < 0.62704772 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-04, avg # of iterations = 3.1 total cpu time spent up to now is 9.7 secs total energy = -818.90886266 Ry Harris-Foulkes estimate = -821.30566977 Ry estimated scf accuracy < 10.00795584 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-04, avg # of iterations = 2.9 total cpu time spent up to now is 12.2 secs total energy = -820.20474896 Ry Harris-Foulkes estimate = -820.22834412 Ry estimated scf accuracy < 0.10447072 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 1.4 total cpu time spent up to now is 13.9 secs total energy = -820.21056231 Ry Harris-Foulkes estimate = -820.21316187 Ry estimated scf accuracy < 0.00706947 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 3.0 total cpu time spent up to now is 16.3 secs total energy = -820.21224260 Ry Harris-Foulkes estimate = -820.21231150 Ry estimated scf accuracy < 0.00029121 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 18.1 secs total energy = -820.21223481 Ry Harris-Foulkes estimate = -820.21226268 Ry estimated scf accuracy < 0.00008508 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.3 total cpu time spent up to now is 20.1 secs total energy = -820.21224772 Ry Harris-Foulkes estimate = -820.21224778 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 3.4 total cpu time spent up to now is 23.2 secs total energy = -820.21224793 Ry Harris-Foulkes estimate = -820.21224793 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-11, avg # of iterations = 1.1 total cpu time spent up to now is 24.8 secs total energy = -820.21224792 Ry Harris-Foulkes estimate = -820.21224793 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 2.2 total cpu time spent up to now is 26.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -56.2689 -56.2689 -56.1749 -56.1749 -56.1749 -56.1749 -45.8457 -45.8457 -26.8779 -26.8779 -26.8779 -26.8779 -26.6580 -26.6580 -23.0923 -23.0923 -23.0254 -23.0254 -23.0254 -23.0254 -22.8934 -22.8934 -22.6682 -22.6682 -22.6682 -22.6682 -18.6950 -18.6950 -9.9802 -9.9802 -9.9802 -9.9802 14.1029 14.1029 16.1463 16.1463 16.1463 16.1463 16.4733 16.4733 16.7466 16.7466 16.7562 16.7562 16.7562 16.7562 19.6628 19.6628 19.6628 19.6628 19.9229 19.9229 21.8151 21.8151 21.8151 21.8151 22.7736 22.7736 23.2079 23.2079 23.3604 23.3604 23.3604 23.3604 25.2848 25.2848 25.5105 25.5105 25.5105 25.5105 25.7863 25.7863 25.7863 25.7863 26.8105 26.8105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1429 ( 2669 PWs) bands (ev): -56.2648 -56.2648 -56.1788 -56.1788 -56.1746 -56.1746 -45.8457 -45.8457 -26.8776 -26.8776 -26.8679 -26.8679 -26.6672 -26.6672 -23.0781 -23.0781 -23.0200 -23.0200 -23.0167 -23.0167 -22.8967 -22.8967 -22.6888 -22.6888 -22.6752 -22.6752 -18.6991 -18.6991 -9.9921 -9.9921 -9.9833 -9.9833 14.3895 14.3895 16.3227 16.3227 16.3552 16.3552 16.6434 16.6434 16.8705 16.8705 16.9422 16.9422 16.9425 16.9425 19.5323 19.5323 19.7793 19.7793 19.9971 19.9971 21.6147 21.6147 21.8468 21.8468 22.4668 22.4668 22.5441 22.5441 22.5990 22.5990 23.3163 23.3163 24.2910 24.2910 24.8901 24.8901 25.1501 25.1501 25.3748 25.3748 25.7449 25.7449 26.8714 26.8714 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 0.0017 0.0017 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2857 ( 2693 PWs) bands (ev): -56.2536 -56.2536 -56.1899 -56.1899 -56.1746 -56.1746 -45.8460 -45.8460 -26.8770 -26.8770 -26.8412 -26.8412 -26.6922 -26.6922 -23.0553 -23.0553 -22.9930 -22.9930 -22.9882 -22.9882 -22.9078 -22.9078 -22.7460 -22.7460 -22.6915 -22.6915 -18.7082 -18.7082 -10.0189 -10.0189 -9.9905 -9.9905 15.1801 15.1801 16.7271 16.7271 16.9121 16.9121 17.1019 17.1019 17.2101 17.2101 17.4866 17.4866 17.5033 17.5033 19.0710 19.0710 20.0380 20.0380 20.2666 20.2666 21.1019 21.1019 21.1335 21.1335 21.2110 21.2110 21.8087 21.8087 22.0933 22.0933 22.4626 22.4626 23.3174 23.3174 23.9324 23.9324 24.1989 24.1989 24.8588 24.8588 24.9968 24.9968 26.8021 26.8021 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 0.0023 0.0023 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 0.4286 ( 2678 PWs) bands (ev): -56.2401 -56.2401 -56.2032 -56.2032 -56.1746 -56.1746 -45.8461 -45.8461 -26.8765 -26.8765 -26.8098 -26.8098 -26.7221 -26.7221 -23.0478 -23.0478 -22.9618 -22.9618 -22.9282 -22.9282 -22.9162 -22.9162 -22.8273 -22.8273 -22.7052 -22.7052 -18.7155 -18.7155 -10.0403 -10.0403 -9.9962 -9.9962 16.1719 16.1719 16.9682 16.9682 17.5195 17.5195 17.5863 17.5863 17.7114 17.7114 18.3415 18.3415 18.3795 18.3795 18.4659 18.4659 19.5140 19.5140 19.6046 19.6046 20.3968 20.3968 20.8551 20.8551 20.9310 20.9310 21.0631 21.0631 21.1677 21.1677 22.1133 22.1133 23.1198 23.1198 23.3195 23.3195 23.3574 23.3574 24.2272 24.2272 24.5206 24.5206 26.7493 26.7493 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 2674 PWs) bands (ev): -56.2609 -56.2609 -56.1805 -56.1805 -56.1767 -56.1767 -45.8458 -45.8458 -26.8724 -26.8724 -26.8636 -26.8636 -26.6762 -26.6762 -23.0656 -23.0656 -23.0208 -23.0208 -23.0057 -23.0057 -22.8967 -22.8967 -22.7095 -22.7095 -22.6800 -22.6800 -18.7022 -18.7022 -9.9997 -9.9997 -9.9889 -9.9889 14.6625 14.6625 16.5146 16.5146 16.5266 16.5266 16.7856 16.7856 17.0455 17.0455 17.0594 17.0594 17.1609 17.1609 19.4490 19.4490 19.8396 19.8396 20.0687 20.0687 21.5455 21.5455 21.7321 21.7321 21.8209 21.8209 22.1014 22.1014 22.4487 22.4487 23.0633 23.0633 23.4741 23.4741 24.8317 24.8317 24.8807 24.8807 25.1510 25.1510 26.2185 26.2185 26.4007 26.4007 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 0.0064 0.0064 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 0.1429 0.2857 ( 2683 PWs) bands (ev): -56.2501 -56.2501 -56.1904 -56.1904 -56.1776 -56.1776 -45.8460 -45.8460 -26.8702 -26.8702 -26.8403 -26.8403 -26.7006 -26.7006 -23.0456 -23.0456 -23.0068 -23.0068 -22.9788 -22.9788 -22.8957 -22.8957 -22.7608 -22.7608 -22.6964 -22.6964 -18.7094 -18.7094 -10.0213 -10.0213 -9.9965 -9.9965 15.4179 15.4179 16.9351 16.9351 17.0312 17.0312 17.2146 17.2146 17.3680 17.3680 17.5833 17.5833 17.7248 17.7248 19.0669 19.0669 20.0110 20.0110 20.2727 20.2727 20.6194 20.6194 20.9884 20.9884 21.0934 21.0934 21.5681 21.5681 21.9415 21.9415 22.3121 22.3121 22.8899 22.8899 24.0368 24.0368 24.3696 24.3696 24.6617 24.6617 25.6009 25.6009 26.0709 26.0709 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 0.9932 0.9932 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 0.1429 0.4286 ( 2682 PWs) bands (ev): -56.2370 -56.2370 -56.2032 -56.2032 -56.1776 -56.1776 -45.8461 -45.8461 -26.8698 -26.8698 -26.8104 -26.8104 -26.7300 -26.7300 -23.0407 -23.0407 -22.9873 -22.9873 -22.9332 -22.9332 -22.8859 -22.8859 -22.8293 -22.8293 -22.7124 -22.7124 -18.7151 -18.7151 -10.0393 -10.0393 -10.0017 -10.0017 16.3836 16.3836 17.1793 17.1793 17.6474 17.6474 17.7391 17.7391 17.8292 17.8292 18.3855 18.3855 18.4342 18.4342 18.5323 18.5323 19.3119 19.3119 19.5596 19.5596 20.1371 20.1371 20.3494 20.3494 20.8693 20.8693 21.1635 21.1635 21.4767 21.4767 21.8376 21.8376 22.6668 22.6668 23.5818 23.5818 23.7699 23.7699 24.3383 24.3383 24.6344 24.6344 26.0577 26.0577 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 2666 PWs) bands (ev): -56.2404 -56.2404 -56.1936 -56.1936 -56.1836 -56.1836 -45.8460 -45.8460 -26.8564 -26.8564 -26.8331 -26.8331 -26.7234 -26.7234 -23.0251 -23.0251 -23.0195 -23.0195 -22.9669 -22.9669 -22.8679 -22.8679 -22.7990 -22.7990 -22.7110 -22.7110 -18.7121 -18.7121 -10.0289 -10.0289 -10.0075 -10.0075 16.0735 16.0735 17.3222 17.3222 17.5046 17.5046 17.6161 17.6161 17.7788 17.7788 17.8814 17.8814 18.2307 18.2307 18.9448 18.9448 19.6668 19.6668 19.9328 19.9328 20.3738 20.3738 20.3922 20.3922 20.6288 20.6288 21.0107 21.0107 21.5550 21.5550 22.2643 22.2643 22.3682 22.3682 23.9826 23.9826 24.3791 24.3791 24.4179 24.4179 25.0346 25.0346 26.0863 26.0863 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 0.9998 0.9998 0.7032 0.7032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 2674 PWs) bands (ev): -56.2282 -56.2282 -56.2032 -56.2032 -56.1861 -56.1861 -45.8460 -45.8460 -26.8511 -26.8511 -26.8115 -26.8115 -26.7517 -26.7517 -23.0305 -23.0305 -23.0085 -23.0085 -22.9407 -22.9407 -22.8536 -22.8536 -22.8323 -22.8323 -22.7282 -22.7282 -18.7143 -18.7143 -10.0380 -10.0380 -10.0133 -10.0133 16.9322 16.9322 17.7490 17.7490 17.8564 17.8564 18.1417 18.1417 18.2220 18.2220 18.5429 18.5429 18.6081 18.6081 18.6723 18.6723 18.8759 18.8759 19.4943 19.4943 19.6078 19.6078 19.8999 19.8999 20.8601 20.8601 21.0019 21.0019 21.1069 21.1069 21.7166 21.7166 22.0024 22.0024 23.8130 23.8130 24.1564 24.1564 24.4041 24.4041 24.8425 24.8425 25.2668 25.2668 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 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 0.4286 0.4286 ( 2680 PWs) bands (ev): -56.2164 -56.2164 -56.2042 -56.2042 -56.1966 -56.1966 -45.8459 -45.8459 -26.8273 -26.8273 -26.8100 -26.8100 -26.7802 -26.7802 -23.0420 -23.0420 -22.9925 -22.9925 -22.9473 -22.9473 -22.8593 -22.8593 -22.8155 -22.8155 -22.7412 -22.7412 -18.7136 -18.7136 -10.0391 -10.0391 -10.0203 -10.0203 17.5448 17.5448 18.0271 18.0271 18.2624 18.2624 18.4795 18.4795 18.4830 18.4830 18.6782 18.6782 18.7418 18.7418 18.8477 18.8477 18.9506 18.9506 19.2460 19.2460 19.3243 19.3243 19.8112 19.8112 20.5761 20.5761 20.6668 20.6668 21.0137 21.0137 21.1037 21.1037 21.5276 21.5276 23.8145 23.8145 23.8984 23.8984 24.2375 24.2375 24.9909 24.9909 25.4639 25.4639 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 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 = 0.1429 0.1429 0.1429 ( 2677 PWs) bands (ev): -56.2570 -56.2570 -56.1805 -56.1805 -56.1805 -56.1805 -45.8458 -45.8458 -26.8641 -26.8641 -26.8633 -26.8633 -26.6849 -26.6849 -23.0568 -23.0568 -23.0222 -23.0222 -22.9955 -22.9955 -22.8938 -22.8938 -22.7298 -22.7298 -22.6826 -22.6826 -18.7046 -18.7046 -10.0062 -10.0062 -9.9933 -9.9933 14.9145 14.9145 16.6653 16.6653 16.6867 16.6867 16.8870 16.8870 17.2600 17.2600 17.2764 17.2764 17.2870 17.2870 19.3985 19.3985 19.8787 19.8787 20.1257 20.1257 21.4290 21.4290 21.5051 21.5051 21.6273 21.6273 21.6748 21.6748 22.0169 22.0169 22.9224 22.9224 23.1018 23.1018 24.6442 24.6442 24.7240 24.7240 25.1841 25.1841 25.3361 25.3361 27.7266 27.7266 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2857 ( 2687 PWs) bands (ev): -56.2467 -56.2467 -56.1907 -56.1907 -56.1804 -56.1804 -45.8459 -45.8459 -26.8639 -26.8639 -26.8400 -26.8400 -26.7086 -26.7086 -23.0457 -23.0457 -23.0128 -23.0128 -22.9698 -22.9698 -22.8850 -22.8850 -22.7760 -22.7760 -22.6970 -22.6970 -18.7098 -18.7098 -10.0235 -10.0235 -10.0005 -10.0005 15.6093 15.6093 17.0462 17.0462 17.1349 17.1349 17.2266 17.2266 17.6144 17.6144 17.8104 17.8104 17.8450 17.8450 19.1169 19.1169 19.9892 19.9892 20.2311 20.2311 20.4587 20.4587 20.5805 20.5805 21.0877 21.0877 21.5911 21.5911 21.6464 21.6464 21.9365 21.9365 22.9144 22.9144 23.9962 23.9962 24.1764 24.1764 24.8522 24.8522 25.3407 25.3407 26.3802 26.3802 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 2682 PWs) bands (ev): -56.2341 -56.2341 -56.2032 -56.2032 -56.1804 -56.1804 -45.8460 -45.8460 -26.8640 -26.8640 -26.8112 -26.8112 -26.7375 -26.7375 -23.0449 -23.0449 -22.9991 -22.9991 -22.9290 -22.9290 -22.8778 -22.8778 -22.8258 -22.8258 -22.7143 -22.7143 -18.7139 -18.7139 -10.0381 -10.0381 -10.0054 -10.0054 16.4944 16.4944 17.2265 17.2265 17.7774 17.7774 17.7920 17.7920 18.0919 18.0919 18.2779 18.2779 18.4536 18.4536 18.6974 18.6974 19.3269 19.3269 19.5316 19.5316 20.0358 20.0358 20.2787 20.2787 20.6654 20.6654 21.1092 21.1092 21.3797 21.3797 21.6993 21.6993 22.7402 22.7402 23.5964 23.5964 24.0090 24.0090 24.4313 24.4313 24.7087 24.7087 25.6758 25.6758 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 2675 PWs) bands (ev): -56.2376 -56.2376 -56.1937 -56.1937 -56.1863 -56.1863 -45.8459 -45.8459 -26.8511 -26.8511 -26.8339 -26.8339 -26.7305 -26.7305 -23.0535 -23.0535 -23.0094 -23.0094 -22.9542 -22.9542 -22.8630 -22.8630 -22.8058 -22.8058 -22.7054 -22.7054 -18.7106 -18.7106 -10.0297 -10.0297 -10.0083 -10.0083 16.1265 16.1265 17.3610 17.3610 17.3820 17.3820 17.4176 17.4176 18.1493 18.1493 18.1911 18.1911 18.3098 18.3098 19.1582 19.1582 19.7007 19.7007 19.8949 19.8949 20.0881 20.0881 20.3561 20.3561 20.7943 20.7943 21.0655 21.0655 21.1452 21.1452 21.8403 21.8403 22.7223 22.7223 23.8383 23.8383 24.0038 24.0038 24.7094 24.7094 25.0617 25.0617 26.7226 26.7226 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 2672 PWs) bands (ev): -56.2261 -56.2261 -56.2032 -56.2032 -56.1880 -56.1880 -45.8458 -45.8458 -26.8476 -26.8476 -26.8126 -26.8126 -26.7576 -26.7576 -23.0619 -23.0619 -23.0028 -23.0028 -22.9303 -22.9303 -22.8732 -22.8732 -22.8066 -22.8066 -22.7206 -22.7206 -18.7112 -18.7112 -10.0358 -10.0358 -10.0133 -10.0133 16.7686 16.7686 17.3764 17.3764 17.7721 17.7721 17.9188 17.9188 18.3802 18.3802 18.5301 18.5301 18.7329 18.7329 19.1029 19.1029 19.3661 19.3661 19.4869 19.4869 19.8497 19.8497 20.1758 20.1758 20.5299 20.5299 20.6983 20.6983 21.0003 21.0003 21.6067 21.6067 22.4074 22.4074 23.8414 23.8414 24.1951 24.1951 24.4247 24.4247 24.8778 24.8778 25.5089 25.5089 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 0.1172 0.1172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 2663 PWs) bands (ev): -56.2154 -56.2154 -56.2041 -56.2041 -56.1976 -56.1976 -45.8457 -45.8457 -26.8267 -26.8267 -26.8114 -26.8114 -26.7840 -26.7840 -23.0768 -23.0768 -22.9982 -22.9982 -22.9311 -22.9311 -22.8810 -22.8810 -22.7817 -22.7817 -22.7301 -22.7301 -18.7091 -18.7091 -10.0349 -10.0349 -10.0187 -10.0187 17.0737 17.0737 17.5043 17.5043 17.6501 17.6501 17.7531 17.7531 18.7464 18.7464 18.7909 18.7909 19.2259 19.2259 19.3431 19.3431 19.5674 19.5674 19.6587 19.6587 19.9161 19.9161 20.1312 20.1312 20.2233 20.2233 20.4432 20.4432 20.9040 20.9040 21.0025 21.0025 21.9762 21.9762 23.8867 23.8867 24.1241 24.1241 24.6822 24.6822 24.8855 24.8855 25.4532 25.4532 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 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 = 0.2857 0.2857 0.2857 ( 2665 PWs) bands (ev): -56.2301 -56.2301 -56.1935 -56.1935 -56.1935 -56.1935 -45.8457 -45.8457 -26.8374 -26.8374 -26.8343 -26.8343 -26.7496 -26.7496 -23.0844 -23.0844 -23.0092 -23.0092 -22.9358 -22.9358 -22.8677 -22.8677 -22.7967 -22.7967 -22.7015 -22.7015 -18.7071 -18.7071 -10.0307 -10.0307 -10.0109 -10.0109 16.2989 16.2989 17.2457 17.2457 17.3597 17.3597 17.3959 17.3959 18.5624 18.5624 18.5862 18.5862 18.6655 18.6655 19.6031 19.6031 19.7967 19.7967 19.8704 19.8704 19.9428 19.9428 20.2426 20.2426 20.4603 20.4603 20.9999 20.9999 21.0938 21.0938 21.2267 21.2267 22.9682 22.9682 23.6345 23.6345 23.8064 23.8064 24.9514 24.9514 25.0276 25.0276 27.6855 27.6855 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 2674 PWs) bands (ev): -56.2204 -56.2204 -56.2031 -56.2031 -56.1935 -56.1935 -45.8455 -45.8455 -26.8375 -26.8375 -26.8150 -26.8150 -26.7735 -26.7735 -23.1026 -23.1026 -23.0113 -23.0113 -22.9185 -22.9185 -22.8887 -22.8887 -22.7691 -22.7691 -22.7086 -22.7086 -18.7044 -18.7044 -10.0306 -10.0306 -10.0139 -10.0139 16.5724 16.5724 17.0501 17.0501 17.3435 17.3435 17.4448 17.4448 18.6681 18.6681 18.7351 18.7351 19.1851 19.1851 19.7344 19.7344 19.8550 19.8550 19.9981 19.9981 20.0792 20.0792 20.1981 20.1981 20.2948 20.2948 20.6839 20.6839 20.8228 20.8228 21.4521 21.4521 22.7709 22.7709 23.8815 23.8815 24.1056 24.1056 24.7669 24.7669 24.8698 24.8698 25.9778 25.9778 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 2656 PWs) bands (ev): -56.2125 -56.2125 -56.2040 -56.2040 -56.2002 -56.2002 -45.8453 -45.8453 -26.8243 -26.8243 -26.8146 -26.8146 -26.7936 -26.7936 -23.1274 -23.1274 -23.0214 -23.0214 -22.9125 -22.9125 -22.8963 -22.8963 -22.7369 -22.7369 -22.7071 -22.7071 -18.6989 -18.6989 -10.0254 -10.0254 -10.0153 -10.0153 16.5432 16.5432 16.9017 16.9017 17.0136 17.0136 17.0924 17.0924 18.9702 18.9702 18.9973 18.9973 19.4101 19.4101 19.6628 19.6628 19.8136 19.8136 20.0576 20.0576 20.1285 20.1285 20.4051 20.4051 20.7854 20.7854 20.9537 20.9537 21.1652 21.1652 21.5814 21.5814 22.6067 22.6067 24.0208 24.0208 24.2888 24.2888 24.8394 24.8394 24.9605 24.9605 25.8198 25.8198 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 2665 PWs) bands (ev): -56.2086 -56.2086 -56.2039 -56.2039 -56.2039 -56.2039 -45.8449 -45.8449 -26.8202 -26.8202 -26.8163 -26.8163 -26.8045 -26.8045 -23.1586 -23.1586 -23.0396 -23.0396 -22.9053 -22.9053 -22.9011 -22.9011 -22.7056 -22.7056 -22.6936 -22.6936 -18.6908 -18.6908 -10.0171 -10.0171 -10.0132 -10.0132 16.2795 16.2795 16.6006 16.6006 16.6678 16.6678 16.6792 16.6792 19.1173 19.1173 19.1638 19.1638 19.4390 19.4390 19.6170 19.6170 19.7742 19.7742 19.9719 19.9719 20.1453 20.1453 20.1588 20.1588 21.7298 21.7298 21.9867 21.9867 22.2255 22.2255 22.6413 22.6413 22.8982 22.8982 23.6843 23.6843 23.9105 23.9105 25.0451 25.0451 25.1051 25.1051 25.8968 25.8968 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 22.3799 ev ! total energy = -820.21224792 Ry Harris-Foulkes estimate = -820.21224792 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -175.34210269 Ry hartree contribution = 132.49270676 Ry xc contribution = -130.01769225 Ry ewald contribution = -647.34500654 Ry smearing contrib. (-TS) = -0.00015321 Ry convergence has been achieved in 10 iterations Writing output data file TaRh3.save init_run : 0.70s CPU 1.03s WALL ( 1 calls) electrons : 22.94s CPU 23.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.52s CPU 0.57s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 18.91s CPU 19.47s WALL ( 11 calls) sum_band : 3.32s CPU 3.38s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.68s CPU 0.70s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 460 calls) cegterg : 18.32s CPU 18.70s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.04s CPU 0.97s WALL ( 220 calls) addusdens : 0.34s CPU 0.34s WALL ( 11 calls) Called by *egterg: h_psi : 9.75s CPU 10.11s WALL ( 749 calls) s_psi : 1.10s CPU 1.14s WALL ( 749 calls) g_psi : 0.00s CPU 0.02s WALL ( 509 calls) cdiaghg : 6.34s CPU 6.07s WALL ( 709 calls) cegterg:over : 0.61s CPU 0.68s WALL ( 509 calls) cegterg:upda : 0.38s CPU 0.43s WALL ( 509 calls) cegterg:last : 0.15s CPU 0.21s WALL ( 220 calls) cdiaghg:chol : 0.40s CPU 0.36s WALL ( 709 calls) cdiaghg:inve : 0.20s CPU 0.22s WALL ( 709 calls) cdiaghg:para : 0.34s CPU 0.41s WALL ( 1418 calls) Called by h_psi: h_psi:vloc : 7.47s CPU 7.97s WALL ( 749 calls) h_psi:vnl : 2.24s CPU 2.11s WALL ( 749 calls) add_vuspsi : 1.24s CPU 1.13s WALL ( 749 calls) General routines calbec : 1.30s CPU 1.27s WALL ( 969 calls) fft : 0.07s CPU 0.07s WALL ( 335 calls) ffts : 0.00s CPU 0.01s WALL ( 88 calls) fftw : 8.30s CPU 8.85s WALL ( 201504 calls) interpolate : 0.01s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 4.07s CPU 4.50s WALL ( 201927 calls) PWSCF : 26.48s CPU 28.73s WALL This run was terminated on: 21: 9:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=