Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9:20 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 48 26 8 1522 608 102 Max 49 27 9 1527 621 106 Sum 1749 949 293 54891 22143 3743 bravais-lattice index = 14 lattice parameter (alat) = 7.3869 a.u. unit-cell volume = 403.0821 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 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)= 7.386939 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 54891 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 22143 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 166, 74) NL pseudopotentials 0.17 Mb ( 83, 136) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1524) G-vector shells 0.00 Mb ( 335) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.75 Mb ( 166, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.31 Mb ( 136, 2, 74) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 61.99596, renormalised to 62.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 35.8 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 2.3 total cpu time spent up to now is 7.1 secs total energy = -777.38874859 Ry Harris-Foulkes estimate = -777.53194137 Ry estimated scf accuracy < 0.18509281 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 4.8 total cpu time spent up to now is 10.8 secs total energy = -777.04679025 Ry Harris-Foulkes estimate = -777.76962806 Ry estimated scf accuracy < 3.14710017 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 5.0 total cpu time spent up to now is 14.3 secs total energy = -777.48616907 Ry Harris-Foulkes estimate = -777.49852763 Ry estimated scf accuracy < 0.05541980 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-05, avg # of iterations = 1.0 total cpu time spent up to now is 16.0 secs total energy = -777.48748214 Ry Harris-Foulkes estimate = -777.48919765 Ry estimated scf accuracy < 0.00913794 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 4.3 total cpu time spent up to now is 18.6 secs total energy = -777.48889938 Ry Harris-Foulkes estimate = -777.48898076 Ry estimated scf accuracy < 0.00053499 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-07, avg # of iterations = 1.1 total cpu time spent up to now is 20.3 secs total energy = -777.48885318 Ry Harris-Foulkes estimate = -777.48891411 Ry estimated scf accuracy < 0.00025417 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 3.4 total cpu time spent up to now is 22.5 secs total energy = -777.48887918 Ry Harris-Foulkes estimate = -777.48888193 Ry estimated scf accuracy < 0.00001229 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 3.3 total cpu time spent up to now is 24.7 secs total energy = -777.48888100 Ry Harris-Foulkes estimate = -777.48888117 Ry estimated scf accuracy < 0.00000067 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 4.5 total cpu time spent up to now is 27.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2801 PWs) bands (ev): -58.8617 -58.8617 -58.7815 -58.7815 -58.7815 -58.7815 -29.4752 -29.4752 -29.4752 -29.4752 -29.3688 -29.3688 -29.2753 -29.2753 -25.7171 -25.7171 -25.5948 -25.5948 -25.5948 -25.5948 -25.4598 -25.4598 -25.3236 -25.3236 -25.3236 -25.3236 -8.3694 -8.3694 -7.8650 -7.8650 -7.8650 -7.8650 12.4379 12.4379 14.0965 14.0965 14.4159 14.4159 14.4159 14.4159 14.6656 14.6656 14.7057 14.7057 14.7057 14.7057 17.4657 17.4657 17.4657 17.4657 17.6589 17.6589 19.1574 19.1574 19.1574 19.1574 20.0600 20.0600 20.3748 20.3748 20.5305 20.5305 20.5305 20.5305 22.8963 22.8963 22.8963 22.8963 23.0894 23.0894 23.1292 23.1292 23.1292 23.1292 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 0.9888 0.9888 0.9888 0.9888 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 0.1667 ( 2789 PWs) bands (ev): -58.8568 -58.8568 -58.7863 -58.7863 -58.7816 -58.7816 -29.4751 -29.4751 -29.4731 -29.4731 -29.3795 -29.3795 -29.2674 -29.2674 -25.7004 -25.7004 -25.5895 -25.5895 -25.5834 -25.5834 -25.4637 -25.4637 -25.3465 -25.3465 -25.3329 -25.3329 -8.3762 -8.3762 -7.8769 -7.8769 -7.8678 -7.8678 12.7842 12.7842 14.3083 14.3083 14.5766 14.5766 14.6774 14.6774 14.8150 14.8150 14.8965 14.8965 14.9186 14.9186 17.3206 17.3206 17.5582 17.5582 17.7103 17.7103 18.9077 18.9077 19.1742 19.1742 19.5598 19.5598 19.6444 19.6444 19.8022 19.8022 20.4832 20.4832 21.4757 21.4757 22.6103 22.6103 22.6403 22.6403 22.9366 22.9366 23.2637 23.2637 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 0.9623 0.9623 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 0.3333 ( 2778 PWs) bands (ev): -58.8446 -58.8446 -58.7984 -58.7984 -58.7815 -58.7815 -29.4747 -29.4747 -29.4679 -29.4679 -29.3985 -29.3985 -29.2549 -29.2549 -25.6675 -25.6675 -25.5635 -25.5635 -25.5537 -25.5537 -25.4774 -25.4774 -25.4073 -25.4073 -25.3526 -25.3526 -8.3901 -8.3901 -7.9003 -7.9003 -7.8733 -7.8733 13.6970 13.6970 14.8159 14.8159 14.9270 14.9270 15.1284 15.1284 15.3646 15.3646 15.5059 15.5059 15.5386 15.5386 16.8890 16.8890 17.5643 17.5643 17.6522 17.6522 18.2636 18.2636 18.3944 18.3944 18.4740 18.4740 18.9771 18.9771 19.3452 19.3452 19.3766 19.3766 20.4841 20.4841 21.9086 21.9086 21.9129 21.9129 22.5698 22.5698 22.8427 22.8427 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2762 PWs) bands (ev): -58.8347 -58.8347 -58.8081 -58.8081 -58.7815 -58.7815 -29.4745 -29.4745 -29.4645 -29.4645 -29.4078 -29.4078 -29.2497 -29.2497 -25.6539 -25.6539 -25.5275 -25.5275 -25.5187 -25.5187 -25.4952 -25.4952 -25.4666 -25.4666 -25.3628 -25.3628 -8.3973 -8.3973 -7.9117 -7.9117 -7.8760 -7.8760 14.4199 14.4199 15.1047 15.1047 15.1437 15.1437 15.3715 15.3715 15.8490 15.8490 16.2293 16.2293 16.3255 16.3255 16.5807 16.5807 16.7726 16.7726 16.8768 16.8768 17.7932 17.7932 18.2022 18.2022 18.3074 18.3074 18.3959 18.3959 18.4750 18.4750 19.3842 19.3842 20.4845 20.4845 21.5396 21.5396 21.5456 21.5456 22.3987 22.3987 22.5796 22.5796 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 k = 0.0000 0.1667 0.1667 ( 2774 PWs) bands (ev): -58.8523 -58.8523 -58.7881 -58.7881 -58.7840 -58.7840 -29.4798 -29.4798 -29.4663 -29.4663 -29.3852 -29.3852 -29.2645 -29.2645 -25.6859 -25.6859 -25.5877 -25.5877 -25.5730 -25.5730 -25.4634 -25.4634 -25.3707 -25.3707 -25.3380 -25.3380 -8.3816 -8.3816 -7.8835 -7.8835 -7.8734 -7.8734 13.1088 13.1088 14.5110 14.5110 14.7869 14.7869 14.8249 14.8249 14.9635 14.9635 15.0738 15.0738 15.1724 15.1724 17.1653 17.1653 17.6172 17.6172 17.7964 17.7964 18.7292 18.7292 18.8285 18.8285 19.0484 19.0484 19.1995 19.1995 19.6493 19.6493 20.1667 20.1667 21.0625 21.0625 22.3679 22.3680 22.6255 22.6255 22.6697 22.6697 23.5955 23.5955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7996 0.7996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2776 PWs) bands (ev): -58.8407 -58.8407 -58.7988 -58.7988 -58.7849 -58.7849 -29.4795 -29.4795 -29.4627 -29.4627 -29.3957 -29.3957 -29.2595 -29.2595 -25.6574 -25.6574 -25.5717 -25.5717 -25.5500 -25.5500 -25.4650 -25.4650 -25.4206 -25.4206 -25.3588 -25.3588 -8.3929 -8.3929 -7.9017 -7.9017 -7.8794 -7.8794 13.9675 13.9675 15.0126 15.0126 15.1441 15.1441 15.2713 15.2713 15.4056 15.4056 15.6399 15.6399 15.7963 15.7963 16.7910 16.7910 17.3602 17.3602 17.6922 17.6922 17.8123 17.8123 18.2608 18.2608 18.3810 18.3810 18.8258 18.8258 19.1605 19.1605 19.7328 19.7328 19.9864 19.9864 21.9278 21.9278 22.1362 22.1362 22.3891 22.3891 23.1179 23.1179 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 0.9859 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2778 PWs) bands (ev): -58.8312 -58.8312 -58.8081 -58.8081 -58.7850 -58.7850 -29.4768 -29.4768 -29.4638 -29.4638 -29.4003 -29.4003 -29.2573 -29.2573 -25.6456 -25.6456 -25.5535 -25.5535 -25.5166 -25.5166 -25.4959 -25.4959 -25.4406 -25.4406 -25.3737 -25.3737 -8.3987 -8.3987 -7.9112 -7.9112 -7.8818 -7.8818 14.6876 14.6876 15.3064 15.3064 15.3538 15.3538 15.5013 15.5013 15.9304 15.9304 16.2200 16.2200 16.3380 16.3380 16.5406 16.5406 16.6614 16.6614 16.8444 16.8444 17.5792 17.5792 17.8587 17.8587 18.3793 18.3793 18.5020 18.5020 18.9434 18.9434 19.1024 19.1024 19.9199 19.9199 21.7887 21.7887 21.7932 21.7932 22.2901 22.2901 22.7049 22.7049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2758 PWs) bands (ev): -58.8305 -58.8305 -58.8013 -58.8013 -58.7923 -58.7923 -29.4890 -29.4890 -29.4486 -29.4486 -29.3938 -29.3938 -29.2688 -29.2688 -25.6358 -25.6358 -25.5812 -25.5812 -25.5386 -25.5386 -25.4628 -25.4628 -25.4323 -25.4323 -25.3757 -25.3757 -8.3987 -8.3987 -7.9069 -7.9069 -7.8887 -7.8887 14.6595 14.6595 15.4486 15.4486 15.5937 15.5937 15.7092 15.7092 15.7519 15.7519 16.0350 16.0350 16.2366 16.2366 16.5407 16.5407 16.5623 16.5623 17.5022 17.5022 17.6282 17.6282 18.1493 18.1493 18.2173 18.2173 18.3497 18.3497 18.6342 18.6342 19.3304 19.3304 19.6975 19.6975 22.0534 22.0534 22.1535 22.1535 22.2578 22.2578 22.6131 22.6131 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2764 PWs) bands (ev): -58.8214 -58.8214 -58.8080 -58.8080 -58.7946 -58.7946 -29.4933 -29.4933 -29.4392 -29.4392 -29.3957 -29.3957 -29.2734 -29.2734 -25.6260 -25.6260 -25.5821 -25.5821 -25.5148 -25.5148 -25.5007 -25.5007 -25.4085 -25.4085 -25.3960 -25.3960 -8.4017 -8.4017 -7.9113 -7.9113 -7.8914 -7.8914 15.3254 15.3254 15.6103 15.6103 15.8209 15.8209 15.9070 15.9070 15.9919 15.9919 16.2600 16.2600 16.2922 16.2922 16.5203 16.5203 16.7505 16.7505 16.8622 16.8622 17.4765 17.4765 17.6522 17.6522 18.2688 18.2688 18.3493 18.3493 18.5294 18.5294 19.0469 19.0469 19.2187 19.2187 22.0021 22.0021 22.1975 22.1975 22.2350 22.2350 22.4971 22.4971 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 0.4925 0.4925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2752 PWs) bands (ev): -58.8079 -58.8079 -58.8079 -58.8079 -58.8079 -58.8079 -29.5003 -29.5003 -29.4121 -29.4121 -29.4092 -29.4092 -29.2817 -29.2817 -25.6146 -25.6146 -25.5916 -25.5916 -25.5172 -25.5172 -25.5012 -25.5012 -25.4122 -25.4122 -25.3923 -25.3923 -8.4034 -8.4034 -7.9128 -7.9128 -7.8946 -7.8946 15.5965 15.5965 15.6153 15.6153 16.0384 16.0384 16.1510 16.1510 16.2910 16.2910 16.3532 16.3532 16.5001 16.5001 16.5674 16.5674 16.7536 16.7536 16.8847 16.8847 17.3908 17.3908 17.8605 17.8605 17.9156 17.9156 17.9226 17.9226 18.6368 18.6368 18.6470 18.6470 18.8457 18.8457 22.0455 22.0456 22.0680 22.0680 22.4626 22.4626 22.4975 22.4975 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 k = 0.1667 0.1667 0.1667 ( 2755 PWs) bands (ev): -58.8481 -58.8481 -58.7881 -58.7881 -58.7881 -58.7881 -29.4840 -29.4840 -29.4581 -29.4581 -29.3902 -29.3902 -29.2646 -29.2646 -25.6751 -25.6751 -25.5898 -25.5898 -25.5615 -25.5615 -25.4600 -25.4600 -25.3947 -25.3947 -25.3394 -25.3394 -8.3858 -8.3858 -7.8885 -7.8885 -7.8780 -7.8780 13.3934 13.3934 14.6836 14.6836 14.9062 14.9062 14.9548 14.9548 15.1354 15.1354 15.3458 15.3458 15.3829 15.3829 17.0419 17.0419 17.6654 17.6654 17.8418 17.8418 18.4694 18.4694 18.4996 18.4996 18.8333 18.8333 18.9137 18.9137 19.1010 19.1010 20.2788 20.2788 20.8058 20.8058 22.3742 22.3742 22.4016 22.4016 22.7044 22.7044 22.7888 22.7888 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2773 PWs) bands (ev): -58.8372 -58.8372 -58.7989 -58.7989 -58.7881 -58.7881 -29.4824 -29.4824 -29.4542 -29.4542 -29.3973 -29.3973 -29.2652 -29.2652 -25.6539 -25.6539 -25.5834 -25.5834 -25.5395 -25.5395 -25.4596 -25.4596 -25.4320 -25.4320 -25.3562 -25.3562 -8.3946 -8.3946 -7.9024 -7.9024 -7.8834 -7.8834 14.1296 14.1296 15.1125 15.1125 15.2044 15.2044 15.4051 15.4051 15.5445 15.5445 15.7950 15.7950 16.0369 16.0369 16.8030 16.8030 17.3379 17.3379 17.3727 17.3727 17.7805 17.7805 18.0775 18.0775 18.4081 18.4081 18.6704 18.6704 18.8557 18.8557 19.8171 19.8171 20.0654 20.0654 21.9212 21.9212 22.0994 22.0994 22.4107 22.4107 22.8340 22.8340 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 k = 0.1667 0.1667-0.5000 ( 2768 PWs) bands (ev): -58.8280 -58.8280 -58.8081 -58.8081 -58.7880 -58.7880 -29.4766 -29.4766 -29.4593 -29.4593 -29.3986 -29.3986 -29.2657 -29.2657 -25.6450 -25.6450 -25.5723 -25.5723 -25.5143 -25.5143 -25.4969 -25.4969 -25.4247 -25.4247 -25.3732 -25.3732 -8.3990 -8.3990 -7.9099 -7.9099 -7.8855 -7.8855 14.7227 14.7227 15.2906 15.2906 15.5524 15.5524 15.7913 15.7913 15.8449 15.8449 16.0911 16.0911 16.1865 16.1865 16.7406 16.7406 16.8077 16.8077 16.8952 16.8952 17.6270 17.6270 18.0543 18.0543 18.2795 18.2795 18.3052 18.3052 18.7070 18.7070 19.2225 19.2225 19.9111 19.9111 21.7747 21.7747 22.0886 22.0886 22.1951 22.1951 22.6774 22.6774 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 0.4230 0.4230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2777 PWs) bands (ev): -58.8280 -58.8280 -58.8014 -58.8014 -58.7947 -58.7947 -29.4834 -29.4834 -29.4421 -29.4421 -29.3995 -29.3995 -29.2776 -29.2776 -25.6458 -25.6458 -25.5972 -25.5972 -25.5257 -25.5257 -25.4779 -25.4779 -25.4192 -25.4192 -25.3609 -25.3609 -8.3981 -8.3981 -7.9055 -7.9055 -7.8900 -7.8900 14.5315 14.5315 15.3191 15.3191 15.3962 15.3962 15.4713 15.4713 16.0049 16.0049 16.2225 16.2225 16.3934 16.3934 16.8927 16.8927 17.0137 17.0137 17.1946 17.1946 17.7688 17.7688 17.9605 17.9605 18.0830 18.0830 18.4012 18.4012 18.5064 18.5064 19.7133 19.7133 19.8555 19.8555 21.9549 21.9549 21.9741 21.9741 22.3525 22.3525 22.5435 22.5435 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 k = 0.1667 0.3333-0.5000 ( 2778 PWs) bands (ev): -58.8195 -58.8195 -58.8080 -58.8080 -58.7964 -58.7964 -29.4827 -29.4827 -29.4378 -29.4378 -29.3993 -29.3993 -29.2845 -29.2845 -25.6411 -25.6411 -25.6024 -25.6024 -25.5118 -25.5118 -25.5013 -25.5013 -25.3981 -25.3981 -25.3732 -25.3732 -8.3999 -8.3999 -7.9081 -7.9081 -7.8921 -7.8921 14.8986 14.8986 15.2206 15.2206 15.4573 15.4573 15.6430 15.6430 16.0890 16.0890 16.3524 16.3524 16.6410 16.6410 16.9636 16.9636 17.1779 17.1779 17.1990 17.1990 17.6518 17.6518 17.7867 17.7867 18.1005 18.1005 18.2836 18.2836 18.4249 18.4249 19.3126 19.3126 19.5928 19.5928 22.0143 22.0143 22.0596 22.0596 22.2982 22.2982 22.4395 22.4395 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2780 PWs) bands (ev): -58.8080 -58.8080 -58.8080 -58.8080 -58.8080 -58.8080 -29.4862 -29.4862 -29.4143 -29.4143 -29.4107 -29.4107 -29.2951 -29.2951 -25.6339 -25.6339 -25.6200 -25.6200 -25.5128 -25.5128 -25.5018 -25.5018 -25.3857 -25.3857 -25.3743 -25.3743 -8.4004 -8.4004 -7.9080 -7.9080 -7.8945 -7.8945 15.1505 15.1505 15.1750 15.1750 15.2723 15.2723 15.3529 15.3529 16.4554 16.4554 16.5089 16.5089 16.9469 16.9469 17.1713 17.1713 17.3590 17.3590 17.4224 17.4224 17.5004 17.5004 17.9797 17.9797 18.0025 18.0025 18.0473 18.0473 18.4821 18.4821 19.1145 19.1145 19.2094 19.2094 22.1364 22.1364 22.1429 22.1429 22.3465 22.3465 22.4231 22.4231 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 0.9995 0.9995 0.6576 0.6576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2791 PWs) bands (ev): -58.8213 -58.8213 -58.8013 -58.8013 -58.8013 -58.8013 -29.4699 -29.4699 -29.4282 -29.4282 -29.4108 -29.4108 -29.2984 -29.2984 -25.6591 -25.6591 -25.6245 -25.6245 -25.5133 -25.5133 -25.4962 -25.4962 -25.3882 -25.3882 -25.3460 -25.3460 -8.3968 -8.3968 -7.9028 -7.9028 -7.8924 -7.8924 14.4703 14.4703 15.0535 15.0535 15.0983 15.0983 15.1388 15.1388 16.4214 16.4214 16.4582 16.4582 16.5561 16.5561 17.3860 17.3860 17.5515 17.5515 17.6732 17.6732 17.7534 17.7534 17.7645 17.7645 17.8854 17.8854 18.4419 18.4419 18.5185 18.5185 19.9732 19.9732 20.1633 20.1633 21.7352 21.7352 21.7450 21.7450 22.4573 22.4573 22.6043 22.6043 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 k = 0.3333 0.3333-0.5000 ( 2784 PWs) bands (ev): -58.8146 -58.8146 -58.8079 -58.8079 -58.8012 -58.8012 -29.4595 -29.4595 -29.4308 -29.4308 -29.4074 -29.4074 -29.3118 -29.3118 -25.6618 -25.6618 -25.6397 -25.6397 -25.5079 -25.5079 -25.5042 -25.5042 -25.3666 -25.3666 -25.3471 -25.3471 -8.3961 -8.3961 -7.9017 -7.9017 -7.8934 -7.8934 14.5972 14.5972 14.7816 14.7816 14.9562 14.9562 15.0210 15.0210 16.4304 16.4304 16.5470 16.5470 17.0280 17.0280 17.1735 17.1735 17.4221 17.4221 17.8016 17.8016 17.8546 17.8546 18.0451 18.0451 18.0881 18.0881 18.6045 18.6045 19.0289 19.0289 19.6882 19.6882 20.0063 20.0063 21.7201 21.7201 21.7922 21.7922 22.4552 22.4552 22.5917 22.5917 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 k = 0.3333-0.5000-0.5000 ( 2780 PWs) bands (ev): -58.8079 -58.8079 -58.8079 -58.8079 -58.8079 -58.8079 -29.4489 -29.4489 -29.4185 -29.4185 -29.4138 -29.4138 -29.3310 -29.3310 -25.6641 -25.6641 -25.6624 -25.6624 -25.5078 -25.5078 -25.5045 -25.5045 -25.3454 -25.3454 -25.3429 -25.3429 -8.3942 -8.3942 -7.8985 -7.8985 -7.8939 -7.8939 14.6143 14.6143 14.6405 14.6405 14.6537 14.6537 14.7675 14.7675 16.5849 16.5849 16.6480 16.6480 16.9354 16.9354 17.3440 17.3440 17.5313 17.5313 17.5333 17.5333 17.8836 17.8836 18.1994 18.1994 19.0232 19.0232 19.0379 19.0379 19.2864 19.2864 19.8395 19.8395 20.0052 20.0052 21.5747 21.5747 21.6060 21.6060 22.5169 22.5169 22.6375 22.6375 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 0.0067 0.0067 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 =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -58.8079 -58.8079 -58.8079 -58.8079 -58.8079 -58.8079 -29.4206 -29.4206 -29.4154 -29.4154 -29.4154 -29.4154 -29.3639 -29.3639 -25.6800 -25.6800 -25.6767 -25.6767 -25.5061 -25.5061 -25.5061 -25.5061 -25.3288 -25.3288 -25.3288 -25.3288 -8.3913 -8.3913 -7.8937 -7.8937 -7.8937 -7.8937 14.4112 14.4112 14.4410 14.4410 14.4410 14.4410 14.5634 14.5634 16.6291 16.6291 16.6291 16.6291 16.8571 16.8571 17.5077 17.5077 17.5077 17.5077 17.5645 17.5645 18.0831 18.0831 18.0831 18.0831 20.0216 20.0216 20.1470 20.1470 20.1470 20.1470 20.1923 20.1923 20.6098 20.6098 20.6098 20.6098 20.8066 20.8066 22.5725 22.5725 22.7751 22.7751 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 the Fermi energy is 19.2183 ev ! total energy = -777.48888128 Ry Harris-Foulkes estimate = -777.48888129 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -209.13884843 Ry hartree contribution = 143.10753127 Ry xc contribution = -106.75059359 Ry ewald contribution = -604.70669512 Ry smearing contrib. (-TS) = -0.00027541 Ry convergence has been achieved in 9 iterations Writing output data file ScRh3.save init_run : 0.75s CPU 0.83s WALL ( 1 calls) electrons : 24.25s CPU 24.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.56s CPU 0.59s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 20.40s CPU 20.82s WALL ( 10 calls) sum_band : 3.15s CPU 3.21s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.03s WALL ( 10 calls) newd : 0.67s CPU 0.70s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 420 calls) cegterg : 19.72s CPU 20.07s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.87s WALL ( 200 calls) addusdens : 0.37s CPU 0.38s WALL ( 10 calls) Called by *egterg: h_psi : 9.46s CPU 9.68s WALL ( 880 calls) s_psi : 1.02s CPU 1.03s WALL ( 880 calls) g_psi : 0.02s CPU 0.02s WALL ( 660 calls) cdiaghg : 7.80s CPU 7.89s WALL ( 840 calls) cegterg:over : 0.70s CPU 0.69s WALL ( 660 calls) cegterg:upda : 0.47s CPU 0.51s WALL ( 660 calls) cegterg:last : 0.16s CPU 0.20s WALL ( 200 calls) cdiaghg:chol : 0.48s CPU 0.45s WALL ( 840 calls) cdiaghg:inve : 0.28s CPU 0.30s WALL ( 840 calls) cdiaghg:para : 0.42s CPU 0.54s WALL ( 1680 calls) Called by h_psi: h_psi:vloc : 7.44s CPU 7.67s WALL ( 880 calls) h_psi:vnl : 1.99s CPU 1.98s WALL ( 880 calls) add_vuspsi : 1.08s CPU 1.06s WALL ( 880 calls) General routines calbec : 1.17s CPU 1.18s WALL ( 1080 calls) fft : 0.07s CPU 0.07s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 8.12s CPU 8.47s WALL ( 183296 calls) interpolate : 0.02s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 4.31s CPU 4.56s WALL ( 183680 calls) PWSCF : 27.64s CPU 29.24s WALL This run was terminated on: 21: 9:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=