Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9:38 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized 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 32 17 5 838 333 57 Max 34 18 6 841 344 62 Sum 1185 641 197 30215 12197 2109 bravais-lattice index = 14 lattice parameter (alat) = 6.0585 a.u. unit-cell volume = 222.3756 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.058462 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Sc 11.00 44.95590 Sc( 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= 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: 30215 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 12197 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 94, 36) NL pseudopotentials 0.05 Mb ( 47, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 839) G-vector shells 0.00 Mb ( 212) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 94, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.07 Mb ( 68, 2, 36) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 27.99694, renormalised to 28.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 26.4 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 total cpu time spent up to now is 4.3 secs total energy = -324.25697276 Ry Harris-Foulkes estimate = -324.56244197 Ry estimated scf accuracy < 0.36656488 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 4.9 total cpu time spent up to now is 6.5 secs total energy = -323.12084546 Ry Harris-Foulkes estimate = -325.47498887 Ry estimated scf accuracy < 13.34712172 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 4.4 total cpu time spent up to now is 8.5 secs total energy = -324.52041246 Ry Harris-Foulkes estimate = -324.52667456 Ry estimated scf accuracy < 0.07191493 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 1.2 total cpu time spent up to now is 9.5 secs total energy = -324.50374179 Ry Harris-Foulkes estimate = -324.52117153 Ry estimated scf accuracy < 0.05997682 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 1.5 total cpu time spent up to now is 10.6 secs total energy = -324.50518674 Ry Harris-Foulkes estimate = -324.50780944 Ry estimated scf accuracy < 0.00875864 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 4.2 total cpu time spent up to now is 12.3 secs total energy = -324.50882024 Ry Harris-Foulkes estimate = -324.50900921 Ry estimated scf accuracy < 0.00119649 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 1.3 total cpu time spent up to now is 13.4 secs total energy = -324.50869319 Ry Harris-Foulkes estimate = -324.50886713 Ry estimated scf accuracy < 0.00040698 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 3.7 total cpu time spent up to now is 15.0 secs total energy = -324.50880662 Ry Harris-Foulkes estimate = -324.50882016 Ry estimated scf accuracy < 0.00006840 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 1.3 total cpu time spent up to now is 16.0 secs total energy = -324.50880482 Ry Harris-Foulkes estimate = -324.50881016 Ry estimated scf accuracy < 0.00001348 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-08, avg # of iterations = 3.8 total cpu time spent up to now is 17.5 secs total energy = -324.50880892 Ry Harris-Foulkes estimate = -324.50880929 Ry estimated scf accuracy < 0.00000111 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-09, avg # of iterations = 2.5 total cpu time spent up to now is 18.7 secs total energy = -324.50880904 Ry Harris-Foulkes estimate = -324.50880906 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 4.7 total cpu time spent up to now is 20.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1551 PWs) bands (ev): -61.6375 -61.6375 -32.5638 -32.5638 -32.2173 -32.2173 -28.3104 -28.3104 -28.3104 -28.3104 -11.4223 -11.4223 -10.9098 -10.9098 -10.9098 -10.9098 10.1537 10.1537 12.3637 12.3637 12.3637 12.3637 14.8584 14.8584 14.8584 14.8584 15.0798 15.0798 18.7149 18.7149 18.7149 18.7149 20.8032 20.8032 20.8032 20.8032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1250 ( 1519 PWs) bands (ev): -61.6369 -61.6369 -32.5663 -32.5663 -32.2136 -32.2136 -28.3152 -28.3152 -28.3093 -28.3093 -11.4355 -11.4355 -10.9376 -10.9376 -10.9080 -10.9080 10.4439 10.4439 12.4793 12.4793 12.5484 12.5484 14.8050 14.8050 14.8653 14.8653 15.0780 15.0780 18.4943 18.4943 18.7758 18.7758 20.2831 20.2831 20.3394 20.3394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 1526 PWs) bands (ev): -61.6357 -61.6357 -32.5724 -32.5724 -32.2050 -32.2050 -28.3269 -28.3269 -28.3069 -28.3069 -11.4753 -11.4753 -10.9969 -10.9969 -10.9041 -10.9041 11.2401 11.2401 12.7898 12.7898 13.0253 13.0253 14.6827 14.6827 14.7990 14.7990 15.1725 15.1725 17.9320 17.9320 18.7526 18.7526 19.3946 19.3946 19.4592 19.4592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3750 ( 1522 PWs) bands (ev): -61.6344 -61.6344 -32.5785 -32.5785 -32.1963 -32.1963 -28.3384 -28.3384 -28.3044 -28.3044 -11.5259 -11.5259 -11.0434 -11.0434 -10.9001 -10.9001 12.2388 12.2388 13.1726 13.1726 13.6307 13.6307 14.5675 14.5675 14.7031 14.7031 15.3226 15.3226 17.3022 17.3022 18.0711 18.0711 18.7336 18.7336 18.7953 18.7953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 1510 PWs) bands (ev): -61.6338 -61.6338 -32.5811 -32.5811 -32.1926 -32.1926 -28.3431 -28.3431 -28.3034 -28.3034 -11.5498 -11.5498 -11.0590 -11.0590 -10.8984 -10.8984 12.7254 12.7254 13.3649 13.3649 14.0542 14.0542 14.5091 14.5091 14.6648 14.6648 15.3939 15.3939 17.0076 17.0076 17.3881 17.3881 18.4941 18.4941 18.5558 18.5558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1250 ( 1518 PWs) bands (ev): -61.6364 -61.6364 -32.5670 -32.5670 -32.2117 -32.2117 -28.3177 -28.3177 -28.3111 -28.3111 -11.4471 -11.4471 -10.9515 -10.9515 -10.9198 -10.9198 10.7190 10.7190 12.6108 12.6108 12.7038 12.7038 14.7183 14.7183 14.8029 14.8029 15.1134 15.1134 18.4847 18.4847 18.7154 18.7154 19.8068 19.8068 19.8932 19.8932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2500 ( 1528 PWs) bands (ev): -61.6352 -61.6352 -32.5689 -32.5689 -32.2067 -32.2067 -28.3290 -28.3290 -28.3103 -28.3103 -11.4825 -11.4825 -11.0057 -11.0057 -10.9195 -10.9195 11.4601 11.4601 12.8927 12.8927 13.1690 13.1690 14.5763 14.5763 14.6665 14.6665 15.1375 15.1375 18.1117 18.1117 18.6567 18.6567 19.1132 19.1132 19.3233 19.3233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.3750 ( 1523 PWs) bands (ev): -61.6339 -61.6339 -32.5711 -32.5711 -32.2014 -32.2014 -28.3410 -28.3410 -28.3086 -28.3086 -11.5283 -11.5283 -11.0518 -11.0518 -10.9149 -10.9149 12.3559 12.3559 13.2319 13.2319 13.6098 13.6098 14.4848 14.4848 14.7348 14.7348 15.1041 15.1041 17.6159 17.6159 17.9024 17.9024 18.9013 18.9013 19.0285 19.0285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.5000 ( 1526 PWs) bands (ev): -61.6334 -61.6334 -32.5721 -32.5721 -32.1992 -32.1992 -28.3460 -28.3460 -28.3079 -28.3079 -11.5504 -11.5504 -11.0675 -11.0675 -10.9128 -10.9128 12.7992 12.7992 13.4672 13.4672 13.5916 13.5916 14.4590 14.4590 15.0379 15.0379 15.1526 15.1526 17.2220 17.2220 17.4107 17.4107 18.7484 18.7484 18.9648 18.9648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 1554 PWs) bands (ev): -61.6340 -61.6340 -32.5606 -32.5606 -32.2108 -32.2108 -28.3381 -28.3381 -28.3148 -28.3148 -11.5061 -11.5061 -11.0422 -11.0422 -10.9346 -10.9346 11.9806 11.9806 13.0304 13.0304 13.6590 13.6590 14.3622 14.3622 14.5521 14.5521 14.9437 14.9437 18.3127 18.3127 18.4935 18.4935 18.7191 18.7191 19.3372 19.3372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.3750 ( 1538 PWs) bands (ev): -61.6327 -61.6327 -32.5525 -32.5525 -32.2147 -32.2147 -28.3502 -28.3502 -28.3160 -28.3160 -11.5393 -11.5393 -11.0826 -11.0826 -10.9337 -10.9337 12.4633 12.4633 13.0335 13.0335 14.1047 14.1047 14.2099 14.2099 14.6220 14.6220 15.1692 15.1692 17.8045 17.8045 18.3123 18.3123 18.9034 18.9034 19.6000 19.6000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 1526 PWs) bands (ev): -61.6322 -61.6322 -32.5491 -32.5491 -32.2162 -32.2162 -28.3556 -28.3556 -28.3161 -28.3161 -11.5561 -11.5561 -11.0975 -11.0975 -10.9317 -10.9317 12.6972 12.6972 12.9322 12.9322 14.1610 14.1610 14.2163 14.2163 14.4980 14.4980 16.1084 16.1084 17.0329 17.0329 18.2511 18.2511 18.9769 18.9769 19.8259 19.8259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.3750 ( 1542 PWs) bands (ev): -61.6315 -61.6315 -32.5326 -32.5326 -32.2291 -32.2291 -28.3626 -28.3626 -28.3201 -28.3201 -11.5592 -11.5592 -11.1191 -11.1191 -10.9366 -10.9366 12.4498 12.4498 12.7042 12.7042 13.9661 13.9661 14.1961 14.1961 15.0803 15.0803 15.8743 15.8743 18.0237 18.0237 18.4991 18.4991 18.9006 18.9006 20.1978 20.1978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.5000 ( 1536 PWs) bands (ev): -61.6310 -61.6310 -32.5239 -32.5239 -32.2356 -32.2356 -28.3682 -28.3682 -28.3212 -28.3212 -11.5704 -11.5704 -11.1332 -11.1332 -10.9353 -10.9353 12.4941 12.4941 12.5028 12.5028 13.8956 13.8956 14.0264 14.0264 15.4114 15.4114 17.0053 17.0053 17.2788 17.2788 18.6431 18.6431 19.0067 19.0067 20.5631 20.5631 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 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 ( 1516 PWs) bands (ev): -61.6304 -61.6304 -32.5125 -32.5125 -32.2445 -32.2445 -28.3740 -28.3740 -28.3227 -28.3227 -11.5790 -11.5790 -11.1471 -11.1471 -10.9341 -10.9341 12.3402 12.3402 12.4178 12.4178 13.7747 13.7747 13.8881 13.8881 16.1212 16.1212 17.2835 17.2835 17.8653 17.8653 18.0475 18.0475 19.2445 19.2445 20.8329 20.8330 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 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 ( 1524 PWs) bands (ev): -61.6359 -61.6359 -32.5663 -32.5663 -32.2109 -32.2109 -28.3186 -28.3186 -28.3150 -28.3150 -11.4576 -11.4576 -10.9533 -10.9533 -10.9432 -10.9432 10.9857 10.9857 12.7935 12.7935 12.7992 12.7992 14.6366 14.6366 14.7057 14.7057 15.0990 15.0990 18.5831 18.5831 18.6080 18.6080 19.3027 19.3027 20.2789 20.2791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2500 ( 1526 PWs) bands (ev): -61.6346 -61.6346 -32.5650 -32.5650 -32.2088 -32.2088 -28.3302 -28.3302 -28.3149 -28.3149 -11.4893 -11.4893 -11.0087 -11.0087 -10.9408 -10.9408 11.6936 11.6936 13.0441 13.0441 13.2602 13.2602 14.4791 14.4791 14.5392 14.5392 14.9990 14.9990 18.2780 18.2780 18.6397 18.6397 19.0849 19.0849 19.3879 19.3879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.3750 ( 1519 PWs) bands (ev): -61.6334 -61.6334 -32.5640 -32.5640 -32.2063 -32.2063 -28.3428 -28.3428 -28.3134 -28.3134 -11.5313 -11.5313 -11.0563 -11.0563 -10.9341 -10.9341 12.5270 12.5270 13.3416 13.3416 13.5715 13.5715 14.3142 14.3142 14.7109 14.7109 14.9677 14.9677 17.8963 17.8963 17.9665 17.9665 18.7357 18.7357 19.4028 19.4028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.5000 ( 1538 PWs) bands (ev): -61.6329 -61.6329 -32.5637 -32.5637 -32.2052 -32.2052 -28.3481 -28.3481 -28.3129 -28.3129 -11.5519 -11.5519 -11.0728 -11.0728 -10.9315 -10.9315 12.9901 12.9901 13.4197 13.4197 13.5186 13.5186 14.2286 14.2286 14.8153 14.8153 15.4543 15.4543 17.1779 17.1779 17.7374 17.7374 18.5075 18.5075 19.6764 19.6764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2500 ( 1527 PWs) bands (ev): -61.6334 -61.6334 -32.5556 -32.5556 -32.2138 -32.2138 -28.3377 -28.3377 -28.3210 -28.3210 -11.5117 -11.5117 -11.0381 -11.0381 -10.9633 -10.9633 12.2434 12.2434 13.2270 13.2270 13.6879 13.6879 14.2792 14.2792 14.3821 14.3821 14.7040 14.7040 18.4496 18.4496 18.6907 18.6907 18.8782 18.8782 19.4445 19.4445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.3750 ( 1534 PWs) bands (ev): -61.6322 -61.6322 -32.5462 -32.5462 -32.2187 -32.2187 -28.3501 -28.3501 -28.3221 -28.3221 -11.5437 -11.5437 -11.0806 -11.0806 -10.9618 -10.9618 12.7186 12.7186 13.2045 13.2045 14.0106 14.0106 14.1118 14.1118 14.4174 14.4174 15.1084 15.1084 17.9360 17.9360 18.4754 18.4754 18.7723 18.7723 19.9816 19.9816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.5000 ( 1536 PWs) bands (ev): -61.6317 -61.6317 -32.5424 -32.5424 -32.2207 -32.2207 -28.3557 -28.3557 -28.3221 -28.3221 -11.5599 -11.5599 -11.0967 -11.0967 -10.9593 -10.9593 12.9758 12.9758 13.0324 13.0324 13.9959 13.9959 14.0978 14.0978 14.4026 14.4026 16.1397 16.1397 17.0228 17.0228 18.4964 18.4964 18.5526 18.5526 20.4715 20.4715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.3750 ( 1543 PWs) bands (ev): -61.6310 -61.6310 -32.5274 -32.5274 -32.2322 -32.2322 -28.3616 -28.3616 -28.3265 -28.3265 -11.5644 -11.5644 -11.1165 -11.1165 -10.9681 -10.9681 12.6863 12.6863 12.9149 12.9149 13.8904 13.8904 14.0646 14.0646 15.0569 15.0569 15.6935 15.6935 17.9760 17.9760 18.2664 18.2664 19.1095 19.1095 20.5538 20.5538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.5000 ( 1536 PWs) bands (ev): -61.6305 -61.6305 -32.5191 -32.5191 -32.2382 -32.2382 -28.3672 -28.3672 -28.3275 -28.3275 -11.5758 -11.5758 -11.1314 -11.1314 -10.9674 -10.9674 12.6415 12.6415 12.8016 12.8016 13.8173 13.8173 13.9464 13.9464 15.3543 15.3543 16.9582 16.9582 17.0254 17.0254 18.2491 18.2491 19.2082 19.2082 20.7188 20.7188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.5000 ( 1536 PWs) bands (ev): -61.6300 -61.6300 -32.5087 -32.5087 -32.2463 -32.2463 -28.3727 -28.3727 -28.3289 -28.3289 -11.5851 -11.5851 -11.1460 -11.1460 -10.9674 -10.9674 12.5035 12.5035 12.7176 12.7176 13.7193 13.7193 13.8272 13.8272 16.1295 16.1295 17.2697 17.2697 17.4190 17.4190 17.5700 17.5700 19.4291 19.4291 21.0232 21.0232 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 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 0.2500 ( 1520 PWs) bands (ev): -61.6322 -61.6322 -32.5433 -32.5433 -32.2212 -32.2212 -28.3381 -28.3381 -28.3346 -28.3346 -11.5308 -11.5308 -11.0320 -11.0320 -11.0237 -11.0237 12.8487 12.8487 13.6839 13.6839 13.7932 13.7932 14.0617 14.0617 14.1601 14.1601 14.3053 14.3053 18.5671 18.5671 18.5962 18.5962 19.5601 19.5601 19.5621 19.5621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.3750 ( 1523 PWs) bands (ev): -61.6310 -61.6310 -32.5308 -32.5308 -32.2289 -32.2289 -28.3514 -28.3514 -28.3353 -28.3353 -11.5583 -11.5583 -11.0824 -11.0824 -11.0179 -11.0179 13.1183 13.1183 13.7279 13.7279 13.7921 13.7921 13.9914 13.9914 14.1106 14.1106 15.0652 15.0652 17.9770 17.9770 18.3425 18.3425 19.2191 19.2191 20.2043 20.2043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 1528 PWs) bands (ev): -61.6305 -61.6305 -32.5255 -32.5255 -32.2322 -32.2322 -28.3576 -28.3576 -28.3350 -28.3350 -11.5725 -11.5725 -11.1018 -11.1018 -11.0139 -11.0139 13.0819 13.0819 13.6794 13.6794 13.7237 13.7237 14.0002 14.0002 14.1924 14.1924 16.2731 16.2731 16.9206 16.9206 18.2125 18.2125 19.1377 19.1377 20.5164 20.5164 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.3750 ( 1531 PWs) bands (ev): -61.6298 -61.6298 -32.5145 -32.5145 -32.2400 -32.2400 -28.3594 -28.3594 -28.3419 -28.3419 -11.5804 -11.5804 -11.1102 -11.1102 -11.0396 -11.0396 13.0631 13.0631 13.5932 13.5932 13.7706 13.7706 13.8670 13.8670 14.9882 14.9882 15.3332 15.3332 17.7794 17.7794 17.8904 17.8904 19.6914 19.6914 20.4395 20.4395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.5000 ( 1528 PWs) bands (ev): -61.6293 -61.6293 -32.5075 -32.5075 -32.2448 -32.2448 -28.3647 -28.3647 -28.3425 -28.3425 -11.5920 -11.5920 -11.1274 -11.1274 -11.0401 -11.0401 12.9719 12.9719 13.5268 13.5268 13.6964 13.6964 13.8504 13.8504 15.1752 15.1752 16.5501 16.5501 16.8025 16.8025 17.7896 17.7896 19.7718 19.7718 20.7549 20.7549 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 0.8119 0.8119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 1540 PWs) bands (ev): -61.6288 -61.6288 -32.4996 -32.4996 -32.2505 -32.2505 -28.3694 -28.3694 -28.3439 -28.3439 -11.6024 -11.6024 -11.1431 -11.1431 -11.0432 -11.0432 12.8973 12.8973 13.4687 13.4687 13.6931 13.6931 13.6939 13.6939 16.1505 16.1505 16.6352 16.6352 16.7905 16.7905 17.2214 17.2214 19.9632 19.9632 21.0527 21.0527 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 0.9125 0.9125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.3750 ( 1529 PWs) bands (ev): -61.6285 -61.6285 -32.5012 -32.5012 -32.2482 -32.2482 -28.3572 -28.3572 -28.3571 -28.3571 -11.6026 -11.6026 -11.1048 -11.1048 -11.1029 -11.1029 13.2359 13.2359 13.5243 13.5243 13.6522 13.6522 14.8734 14.8734 14.9310 14.9310 15.2039 15.2039 17.4028 17.4028 17.4925 17.4925 20.4482 20.4482 20.4603 20.4603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.5000 ( 1542 PWs) bands (ev): -61.6281 -61.6281 -32.4955 -32.4955 -32.2517 -32.2517 -28.3634 -28.3634 -28.3562 -28.3562 -11.6140 -11.6140 -11.1281 -11.1281 -11.1013 -11.1013 13.2279 13.2279 13.4849 13.4849 13.6143 13.6143 14.8571 14.8571 15.0163 15.0163 16.2306 16.2306 16.6188 16.6188 17.3322 17.3322 20.4712 20.4712 20.8649 20.8649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.5000 ( 1528 PWs) bands (ev): -61.6275 -61.6275 -32.4904 -32.4904 -32.2547 -32.2547 -28.3661 -28.3661 -28.3586 -28.3586 -11.6250 -11.6250 -11.1400 -11.1400 -11.1123 -11.1123 13.2812 13.2812 13.4516 13.4516 13.5854 13.5854 14.8149 14.8149 16.0664 16.0664 16.1703 16.1703 16.2167 16.2167 16.8951 16.8951 20.6929 20.6929 21.0825 21.0825 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 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 1568 PWs) bands (ev): -61.6272 -61.6272 -32.4866 -32.4866 -32.2565 -32.2565 -28.3648 -28.3648 -28.3648 -28.3648 -11.6365 -11.6365 -11.1390 -11.1390 -11.1390 -11.1390 13.4109 13.4109 13.4109 13.4109 13.5723 13.5723 15.7893 15.7893 16.0048 16.0048 16.0048 16.0048 16.1816 16.1816 16.1816 16.1816 21.0946 21.0946 21.0946 21.0946 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.8224 ev ! total energy = -324.50880909 Ry Harris-Foulkes estimate = -324.50880910 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -99.46188260 Ry hartree contribution = 63.76048086 Ry xc contribution = -47.29125059 Ry ewald contribution = -241.51610345 Ry smearing contrib. (-TS) = -0.00005331 Ry convergence has been achieved in 12 iterations Writing output data file ScRh.save init_run : 0.69s CPU 0.83s WALL ( 1 calls) electrons : 16.96s CPU 17.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.36s CPU 0.42s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 13.96s CPU 14.44s WALL ( 12 calls) sum_band : 2.49s CPU 2.56s WALL ( 12 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.02s CPU 0.03s WALL ( 13 calls) newd : 0.45s CPU 0.47s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 875 calls) cegterg : 13.55s CPU 13.91s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.84s WALL ( 420 calls) addusdens : 0.24s CPU 0.25s WALL ( 12 calls) Called by *egterg: h_psi : 6.94s CPU 7.10s WALL ( 1732 calls) s_psi : 0.30s CPU 0.35s WALL ( 1732 calls) g_psi : 0.02s CPU 0.01s WALL ( 1277 calls) cdiaghg : 5.59s CPU 5.75s WALL ( 1697 calls) cegterg:over : 0.24s CPU 0.34s WALL ( 1277 calls) cegterg:upda : 0.28s CPU 0.24s WALL ( 1277 calls) cegterg:last : 0.14s CPU 0.11s WALL ( 420 calls) cdiaghg:chol : 0.32s CPU 0.29s WALL ( 1697 calls) cdiaghg:inve : 0.14s CPU 0.13s WALL ( 1697 calls) cdiaghg:para : 0.33s CPU 0.36s WALL ( 3394 calls) Called by h_psi: h_psi:vloc : 6.03s CPU 6.23s WALL ( 1732 calls) h_psi:vnl : 0.91s CPU 0.87s WALL ( 1732 calls) add_vuspsi : 0.54s CPU 0.48s WALL ( 1732 calls) General routines calbec : 0.48s CPU 0.51s WALL ( 2152 calls) fft : 0.06s CPU 0.06s WALL ( 387 calls) ffts : 0.01s CPU 0.01s WALL ( 100 calls) fftw : 6.76s CPU 6.93s WALL ( 190720 calls) interpolate : 0.02s CPU 0.02s WALL ( 100 calls) Parallel routines fft_scatter : 3.79s CPU 3.76s WALL ( 191207 calls) PWSCF : 20.16s CPU 21.73s WALL This run was terminated on: 21:10: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=