Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 18:59:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 92 53 15 3990 1759 269 Max 93 54 16 3996 1774 274 Sum 3313 1933 553 143761 63581 9771 bravais-lattice index = 14 lattice parameter (alat) = 11.3478 a.u. unit-cell volume = 1461.2871 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 11.347805 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 O 6.00 15.99940 O( 1.00) Ag 11.00 107.86820 Ag( 1.00) P 5.00 30.97380 P( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 143761 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 63581 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.04 Mb ( 460, 148) NL pseudopotentials 1.35 Mb ( 230, 384) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3992) G-vector shells 0.01 Mb ( 716) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.16 Mb ( 460, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 1.73 Mb ( 384, 2, 148) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 123.99729, renormalised to 124.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 57.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 12.0 secs total energy = -788.85474039 Ry Harris-Foulkes estimate = -792.43819325 Ry estimated scf accuracy < 4.53486605 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 4.4 total cpu time spent up to now is 22.5 secs total energy = -788.64800319 Ry Harris-Foulkes estimate = -796.78974677 Ry estimated scf accuracy < 24.56814314 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 4.2 total cpu time spent up to now is 31.3 secs total energy = -791.77747588 Ry Harris-Foulkes estimate = -791.81452086 Ry estimated scf accuracy < 0.09639973 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-05, avg # of iterations = 3.5 total cpu time spent up to now is 38.0 secs total energy = -791.78764736 Ry Harris-Foulkes estimate = -791.80444181 Ry estimated scf accuracy < 0.07562473 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-05, avg # of iterations = 1.1 total cpu time spent up to now is 43.3 secs total energy = -791.79431156 Ry Harris-Foulkes estimate = -791.79632578 Ry estimated scf accuracy < 0.00643974 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-06, avg # of iterations = 4.7 total cpu time spent up to now is 55.0 secs total energy = -791.79632434 Ry Harris-Foulkes estimate = -791.79793996 Ry estimated scf accuracy < 0.00386725 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 2.0 total cpu time spent up to now is 60.8 secs total energy = -791.79678625 Ry Harris-Foulkes estimate = -791.79681139 Ry estimated scf accuracy < 0.00008126 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-08, avg # of iterations = 4.2 total cpu time spent up to now is 72.7 secs total energy = -791.79699144 Ry Harris-Foulkes estimate = -791.79712405 Ry estimated scf accuracy < 0.00040294 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-08, avg # of iterations = 3.0 total cpu time spent up to now is 81.4 secs total energy = -791.79703685 Ry Harris-Foulkes estimate = -791.79703922 Ry estimated scf accuracy < 0.00001079 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-09, avg # of iterations = 1.9 total cpu time spent up to now is 87.1 secs total energy = -791.79703698 Ry Harris-Foulkes estimate = -791.79703793 Ry estimated scf accuracy < 0.00000441 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-09, avg # of iterations = 2.1 total cpu time spent up to now is 92.8 secs total energy = -791.79703722 Ry Harris-Foulkes estimate = -791.79703738 Ry estimated scf accuracy < 0.00000042 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-10, avg # of iterations = 3.2 total cpu time spent up to now is 100.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8025 PWs) bands (ev): -10.1064 -10.1064 -9.4693 -9.4693 -9.4693 -9.4693 -9.4572 -9.4572 -9.1802 -9.1802 -9.1686 -9.1686 -9.1686 -9.1686 -9.1616 -9.1616 -2.1203 -2.1203 -0.6499 -0.6499 2.1086 2.1086 2.1086 2.1086 2.2219 2.2219 2.2219 2.2219 2.3081 2.3081 2.5346 2.5346 2.5346 2.5346 2.6380 2.6380 2.6380 2.6380 2.7031 2.7031 2.9859 2.9859 2.9859 2.9859 3.0526 3.0526 3.8993 3.8993 3.8993 3.8993 3.9374 3.9374 4.3288 4.3288 4.3917 4.3917 4.6603 4.6603 4.6603 4.6603 4.6838 4.6838 4.7339 4.7339 4.7847 4.7847 4.7847 4.7847 4.7919 4.7919 4.8534 4.8534 4.8534 4.8534 4.9583 4.9583 4.9583 4.9583 5.1577 5.1577 5.1577 5.1577 5.3308 5.3308 5.3603 5.3603 5.3603 5.3603 5.7313 5.7313 5.7313 5.7313 5.7475 5.7475 6.1072 6.1072 6.1072 6.1072 6.1952 6.1952 6.3175 6.3175 6.7843 6.7843 6.9006 6.9006 6.9317 6.9317 6.9317 6.9317 7.0002 7.0002 7.0002 7.0002 7.1270 7.1270 7.8148 7.8148 8.1065 8.1065 8.1403 8.1403 8.1403 8.1403 9.1813 9.1813 9.1813 9.1813 9.2490 9.2490 9.7744 9.7744 9.7744 9.7744 10.3390 10.3390 10.9148 10.9148 10.9655 10.9655 10.9655 10.9655 11.5913 11.5913 11.5913 11.5913 14.7177 14.7182 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 7985 PWs) bands (ev): -10.0209 -10.0209 -9.5689 -9.5689 -9.4536 -9.4536 -9.4471 -9.4471 -9.1931 -9.1931 -9.1860 -9.1860 -9.1698 -9.1698 -9.1630 -9.1630 -1.9406 -1.9406 -0.9264 -0.9264 2.0743 2.0743 2.2323 2.2323 2.2551 2.2551 2.2920 2.2920 2.4610 2.4610 2.4980 2.4980 2.5948 2.5948 2.6535 2.6535 2.6926 2.6926 2.7289 2.7289 3.3110 3.3110 3.3520 3.3520 3.3761 3.3761 3.8116 3.8116 3.8300 3.8300 3.8662 3.8662 3.8896 3.8896 4.0520 4.0520 4.1511 4.1511 4.3804 4.3804 4.6095 4.6095 4.6272 4.6272 4.7029 4.7029 4.7845 4.7845 4.8379 4.8379 4.8901 4.8901 4.8949 4.8949 5.0126 5.0126 5.0291 5.0291 5.1164 5.1164 5.1877 5.1877 5.2790 5.2790 5.4351 5.4351 5.4524 5.4524 5.7784 5.7784 5.9093 5.9093 6.0275 6.0275 6.0743 6.0743 6.0977 6.0977 6.1936 6.1936 6.3243 6.3243 6.4971 6.4971 6.5889 6.5889 6.6084 6.6084 6.6949 6.6949 7.0603 7.0603 7.1447 7.1447 7.1956 7.1956 7.2325 7.2325 8.6206 8.6206 8.6355 8.6355 8.8517 8.8517 8.9307 8.9307 9.1458 9.1458 9.1583 9.1583 9.7666 9.7666 9.7812 9.7812 10.4373 10.4373 10.5959 10.5959 10.6280 10.6280 11.0625 11.0625 12.1691 12.1691 12.1946 12.1946 13.5121 13.5121 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8571 0.8571 0.0177 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 7960 PWs) bands (ev): -9.8038 -9.8038 -9.8038 -9.8038 -9.4335 -9.4335 -9.4335 -9.4335 -9.2077 -9.2077 -9.2077 -9.2077 -9.1667 -9.1667 -9.1667 -9.1667 -1.4759 -1.4759 -1.4759 -1.4759 2.2069 2.2069 2.2069 2.2069 2.2555 2.2555 2.2555 2.2555 2.4259 2.4259 2.4259 2.4259 3.0406 3.0406 3.0406 3.0406 3.0720 3.0720 3.0720 3.0720 3.1277 3.1277 3.1277 3.1277 3.5709 3.5709 3.5709 3.5709 3.8056 3.8056 3.8056 3.8056 3.8744 3.8744 3.8744 3.8744 4.1036 4.1036 4.1036 4.1036 4.3815 4.3815 4.3815 4.3815 4.6921 4.6921 4.6921 4.6921 4.7434 4.7434 4.7434 4.7434 4.9573 4.9573 4.9573 4.9573 5.1022 5.1022 5.1022 5.1022 5.3225 5.3225 5.3225 5.3225 5.4988 5.4988 5.4988 5.4988 5.7529 5.7529 5.7529 5.7529 5.9352 5.9352 5.9352 5.9352 6.1498 6.1498 6.1498 6.1498 6.4967 6.4967 6.4967 6.4967 6.5853 6.5853 6.5853 6.5853 6.6778 6.6778 6.6778 6.6778 6.9985 6.9985 6.9985 6.9985 8.0170 8.0170 8.0170 8.0170 8.8418 8.8418 8.8418 8.8418 9.7274 9.7274 9.7274 9.7274 9.7759 9.7759 9.7759 9.7759 9.8406 9.8406 9.8406 9.8406 9.8704 9.8704 9.8704 9.8704 12.1060 12.1060 12.1060 12.1060 12.9194 12.9194 12.9194 12.9194 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9255 0.9255 0.9255 0.9255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 7962 PWs) bands (ev): -9.9418 -9.9418 -9.5627 -9.5627 -9.5048 -9.5048 -9.4364 -9.4364 -9.2403 -9.2403 -9.1894 -9.1894 -9.1818 -9.1818 -9.1666 -9.1666 -1.7919 -1.7919 -1.0723 -1.0723 2.0957 2.0957 2.2313 2.2313 2.2776 2.2776 2.3803 2.3803 2.4271 2.4271 2.5508 2.5508 2.5962 2.5962 2.6553 2.6553 2.7894 2.7894 2.8578 2.8578 3.3603 3.3603 3.4292 3.4292 3.5089 3.5089 3.7034 3.7034 3.8155 3.8155 3.8427 3.8427 3.8680 3.8680 3.8933 3.8933 4.1505 4.1505 4.3393 4.3393 4.4881 4.4881 4.5832 4.5832 4.6269 4.6269 4.8011 4.8011 4.8427 4.8427 4.8680 4.8680 4.9049 4.9049 4.9525 4.9525 5.0353 5.0353 5.1445 5.1445 5.1944 5.1944 5.3305 5.3305 5.3646 5.3646 5.5073 5.5073 5.7181 5.7181 5.8433 5.8433 5.9269 5.9269 6.0954 6.0954 6.1380 6.1380 6.2364 6.2364 6.2807 6.2807 6.4846 6.4846 6.5552 6.5552 6.6676 6.6676 6.7926 6.7926 6.8025 6.8025 6.8604 6.8604 7.3277 7.3277 7.5069 7.5069 8.0743 8.0743 8.6500 8.6500 8.8755 8.8755 9.0248 9.0248 9.0795 9.0795 9.6514 9.6514 9.7377 9.7377 9.7663 9.7663 9.9267 9.9267 10.4258 10.4258 10.8178 10.8178 11.4748 11.4748 12.6060 12.6060 12.6452 12.6452 13.4453 13.4453 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5111 0.5111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 7920 PWs) bands (ev): -9.7638 -9.7638 -9.7242 -9.7242 -9.4785 -9.4785 -9.4208 -9.4208 -9.3024 -9.3024 -9.2035 -9.2035 -9.1802 -9.1802 -9.1717 -9.1717 -1.4329 -1.4329 -1.4317 -1.4317 2.1037 2.1037 2.2451 2.2451 2.2975 2.2975 2.4246 2.4246 2.4397 2.4397 2.4826 2.4826 2.8070 2.8070 2.8789 2.8789 2.9868 2.9868 3.0441 3.0441 3.1566 3.1566 3.1770 3.1770 3.3604 3.3604 3.5596 3.5596 3.7789 3.7789 3.8677 3.8677 3.8764 3.8764 4.0986 4.0986 4.2211 4.2211 4.3061 4.3061 4.4661 4.4661 4.5843 4.5843 4.6363 4.6363 4.7562 4.7562 4.7663 4.7663 4.8791 4.8791 4.9106 4.9106 4.9859 4.9859 5.0211 5.0211 5.1396 5.1396 5.1557 5.1557 5.2242 5.2242 5.3957 5.3957 5.5663 5.5663 5.5833 5.5833 5.6597 5.6597 5.8703 5.8703 6.0037 6.0037 6.0743 6.0743 6.1781 6.1781 6.4640 6.4640 6.5665 6.5665 6.6302 6.6302 6.6572 6.6572 6.6885 6.6885 6.7599 6.7599 6.8953 6.8953 6.9737 6.9737 8.0099 8.0099 8.0359 8.0359 8.2500 8.2500 8.9077 8.9077 9.0161 9.0161 9.2835 9.2835 9.3941 9.3941 9.7058 9.7058 9.9096 9.9096 9.9175 9.9175 10.4720 10.4720 10.5432 10.5432 12.4352 12.4352 12.4815 12.4815 13.1567 13.1567 13.1699 13.1699 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0890 0.0890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 7884 PWs) bands (ev): -9.7038 -9.7038 -9.5468 -9.5468 -9.5397 -9.5397 -9.4986 -9.4986 -9.4064 -9.4064 -9.2000 -9.2000 -9.1922 -9.1922 -9.1787 -9.1787 -1.3884 -1.3884 -1.3869 -1.3869 2.0175 2.0175 2.2212 2.2212 2.2553 2.2553 2.5141 2.5141 2.6113 2.6113 2.6957 2.6957 2.7485 2.7485 2.7618 2.7618 2.8780 2.8780 2.9079 2.9079 3.0765 3.0765 3.2056 3.2056 3.4991 3.4991 3.5027 3.5027 3.5260 3.5260 3.8886 3.8886 4.1311 4.1311 4.1673 4.1673 4.1912 4.1912 4.3711 4.3711 4.4649 4.4649 4.5801 4.5801 4.6353 4.6353 4.8214 4.8214 4.8874 4.8874 4.9382 4.9382 4.9886 4.9886 5.0666 5.0666 5.0837 5.0837 5.1362 5.1362 5.1532 5.1532 5.2825 5.2825 5.2839 5.2839 5.3005 5.3005 5.3299 5.3299 5.9407 5.9407 5.9827 5.9827 6.0828 6.0828 6.1187 6.1187 6.2002 6.2002 6.2716 6.2716 6.3794 6.3794 6.4041 6.4041 6.4648 6.4648 6.7342 6.7342 6.7828 6.7828 7.2232 7.2232 7.2320 7.2320 7.2933 7.2933 8.0275 8.0275 8.5634 8.5634 8.6295 8.6295 8.8793 8.8793 8.9887 8.9887 8.9917 8.9917 9.6283 9.6283 9.9753 9.9753 9.9792 9.9792 10.7225 10.7225 10.8100 10.8100 12.9328 12.9328 13.0109 13.0109 13.2544 13.2544 13.4745 13.4745 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4406 0.4406 0.0003 0.0003 0.0002 0.0002 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 = 0.2500 0.2500 0.2500 ( 7946 PWs) bands (ev): -9.8673 -9.8673 -9.5301 -9.5301 -9.5258 -9.5258 -9.4492 -9.4492 -9.2445 -9.2445 -9.2401 -9.2401 -9.2083 -9.2083 -9.1795 -9.1795 -1.6701 -1.6701 -1.1552 -1.1552 2.1818 2.1818 2.2719 2.2719 2.3245 2.3245 2.3311 2.3311 2.3613 2.3613 2.4354 2.4354 2.5707 2.5707 2.8199 2.8199 2.8619 2.8619 2.9973 2.9973 3.0693 3.0693 3.4723 3.4723 3.7801 3.7801 3.7936 3.7936 3.8263 3.8263 3.8670 3.8670 3.9007 3.9007 4.0388 4.0388 4.1067 4.1067 4.1160 4.1160 4.4289 4.4289 4.4461 4.4461 4.5901 4.5901 4.6943 4.6943 4.7949 4.7949 4.8605 4.8605 4.8871 4.8871 4.9842 4.9842 5.0351 5.0351 5.1353 5.1353 5.2722 5.2722 5.3333 5.3333 5.4770 5.4770 5.5216 5.5216 5.5546 5.5546 5.8462 5.8462 5.9186 5.9186 6.0453 6.0453 6.1681 6.1681 6.1997 6.1997 6.3817 6.3817 6.4253 6.4253 6.4855 6.4855 6.6999 6.6999 6.7173 6.7173 6.7182 6.7182 6.7831 6.7831 7.3128 7.3128 7.6700 7.6700 8.3320 8.3320 8.3790 8.3790 8.7749 8.7749 8.8925 8.8925 8.9047 8.9047 9.5264 9.5264 9.5693 9.5693 9.6921 9.6921 10.2000 10.2000 10.5561 10.5561 10.5851 10.5851 11.9555 11.9555 12.9655 12.9655 12.9684 12.9684 13.5601 13.5601 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.2303 0.2303 0.1090 0.1090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 7940 PWs) bands (ev): -9.6892 -9.6892 -9.6859 -9.6859 -9.4545 -9.4545 -9.4542 -9.4542 -9.2888 -9.2888 -9.2878 -9.2878 -9.2052 -9.2052 -9.2001 -9.2001 -1.3946 -1.3946 -1.3936 -1.3936 2.1532 2.1532 2.1809 2.1809 2.2706 2.2706 2.2884 2.2884 2.5781 2.5781 2.5913 2.5913 2.7152 2.7152 2.7350 2.7350 3.0178 3.0178 3.0342 3.0342 3.2084 3.2084 3.2321 3.2321 3.4535 3.4535 3.4853 3.4853 3.9527 3.9527 4.0361 4.0361 4.0597 4.0597 4.1024 4.1024 4.2068 4.2068 4.3361 4.3361 4.4484 4.4484 4.4979 4.4979 4.5235 4.5235 4.5917 4.5917 4.6156 4.6156 4.8156 4.8156 4.8947 4.8947 4.9801 4.9801 5.0124 5.0124 5.0273 5.0273 5.2434 5.2434 5.3883 5.3883 5.4642 5.4642 5.4839 5.4839 5.6064 5.6064 5.6733 5.6733 5.9161 5.9161 5.9914 5.9914 6.1977 6.1977 6.2326 6.2326 6.3220 6.3220 6.3898 6.3898 6.5760 6.5760 6.6105 6.6105 6.6724 6.6724 6.6929 6.6929 7.0004 7.0004 7.0456 7.0456 8.0069 8.0069 8.0391 8.0391 8.3804 8.3804 8.4023 8.4023 9.0412 9.0412 9.0512 9.0512 9.4138 9.4138 9.4628 9.4628 9.8806 9.8806 9.8856 9.8856 10.5639 10.5639 10.5649 10.5649 12.8366 12.8366 12.8446 12.8446 13.3757 13.3757 13.3831 13.3831 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 7960 PWs) bands (ev): -9.6323 -9.6323 -9.5098 -9.5098 -9.5032 -9.5032 -9.4851 -9.4851 -9.4199 -9.4199 -9.2618 -9.2618 -9.2407 -9.2407 -9.2334 -9.2334 -1.3554 -1.3554 -1.3543 -1.3543 2.0656 2.0656 2.1510 2.1510 2.3385 2.3385 2.3468 2.3468 2.3907 2.3907 2.5047 2.5047 2.6058 2.6058 2.9216 2.9216 3.2066 3.2066 3.2568 3.2568 3.3194 3.3194 3.4092 3.4092 3.4240 3.4240 3.4387 3.4387 3.8010 3.8010 3.8662 3.8662 4.0736 4.0736 4.1832 4.1832 4.2314 4.2314 4.2733 4.2733 4.3066 4.3066 4.3208 4.3208 4.4238 4.4238 4.6174 4.6174 4.7801 4.7801 4.8367 4.8367 4.9117 4.9117 4.9263 4.9263 4.9675 4.9675 5.1021 5.1021 5.2979 5.2979 5.3567 5.3567 5.4343 5.4343 5.7721 5.7721 5.8162 5.8162 5.8180 5.8180 5.9219 5.9219 5.9788 5.9788 6.0615 6.0615 6.1230 6.1230 6.2509 6.2509 6.2646 6.2646 6.4008 6.4008 6.4519 6.4519 6.5819 6.5819 6.6142 6.6142 7.1571 7.1571 7.2044 7.2044 7.8200 7.8200 7.9214 7.9214 8.5543 8.5543 8.6280 8.6280 8.6680 8.6680 8.8069 8.8069 9.2097 9.2097 9.4123 9.4123 9.9430 9.9430 9.9463 9.9463 10.5236 10.5236 10.5666 10.5666 13.3492 13.3492 13.4079 13.4079 13.4178 13.4178 13.6725 13.6725 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 8024 PWs) bands (ev): -9.4527 -9.4527 -9.4527 -9.4527 -9.4527 -9.4527 -9.4527 -9.4527 -9.4523 -9.4523 -9.4523 -9.4523 -9.2954 -9.2954 -9.2954 -9.2954 -1.3212 -1.3212 -1.3212 -1.3212 2.1681 2.1681 2.1681 2.1681 2.1681 2.1681 2.1681 2.1681 2.2785 2.2785 2.2785 2.2785 3.2649 3.2649 3.2649 3.2649 3.3557 3.3557 3.3557 3.3557 3.3557 3.3557 3.3557 3.3557 3.7680 3.7680 3.7680 3.7680 3.7680 3.7680 3.7680 3.7680 3.8621 3.8621 3.8621 3.8621 3.9999 3.9999 3.9999 3.9999 3.9999 3.9999 3.9999 3.9999 4.6208 4.6208 4.6208 4.6208 4.8839 4.8839 4.8839 4.8839 4.8839 4.8839 4.8839 4.8839 4.8939 4.8939 4.8939 4.8939 5.7600 5.7600 5.7600 5.7600 5.7659 5.7659 5.7659 5.7659 5.7659 5.7659 5.7659 5.7659 6.0179 6.0179 6.0179 6.0179 6.0179 6.0179 6.0179 6.0179 6.2195 6.2195 6.2195 6.2195 6.2951 6.2951 6.2951 6.2951 6.2951 6.2951 6.2951 6.2951 7.1545 7.1545 7.1545 7.1545 8.2940 8.2940 8.2940 8.2940 8.2940 8.2940 8.2940 8.2940 8.4434 8.4434 8.4434 8.4434 9.8895 9.8895 9.8895 9.8895 9.9279 9.9279 9.9279 9.9279 9.9279 9.9279 9.9279 9.9279 13.8105 13.8105 13.8105 13.8105 13.8231 13.8231 13.8231 13.8231 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8761 ev ! total energy = -791.79703734 Ry Harris-Foulkes estimate = -791.79703735 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.19176165 Ry hartree contribution = 180.94555810 Ry xc contribution = -200.59496633 Ry ewald contribution = -622.95505744 Ry smearing contrib. (-TS) = -0.00081003 Ry convergence has been achieved in 12 iterations Writing output data file Ag3PO4.save init_run : 2.68s CPU 2.83s WALL ( 1 calls) electrons : 92.98s CPU 95.39s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 2.29s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 81.21s CPU 81.96s WALL ( 12 calls) sum_band : 9.68s CPU 10.49s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 1.98s CPU 2.86s WALL ( 13 calls) mix_rho : 0.08s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 250 calls) cegterg : 77.45s CPU 78.10s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.35s WALL ( 120 calls) addusdens : 0.91s CPU 1.63s WALL ( 12 calls) Called by *egterg: h_psi : 39.12s CPU 39.46s WALL ( 514 calls) s_psi : 11.10s CPU 11.09s WALL ( 514 calls) g_psi : 0.07s CPU 0.09s WALL ( 384 calls) cdiaghg : 19.69s CPU 19.87s WALL ( 504 calls) cegterg:over : 3.35s CPU 3.44s WALL ( 384 calls) cegterg:upda : 2.61s CPU 2.63s WALL ( 384 calls) cegterg:last : 1.02s CPU 1.03s WALL ( 120 calls) cdiaghg:chol : 1.32s CPU 1.29s WALL ( 504 calls) cdiaghg:inve : 0.98s CPU 0.98s WALL ( 504 calls) cdiaghg:para : 1.84s CPU 1.83s WALL ( 1008 calls) Called by h_psi: h_psi:vloc : 29.09s CPU 29.43s WALL ( 514 calls) h_psi:vnl : 9.92s CPU 9.93s WALL ( 514 calls) add_vuspsi : 5.25s CPU 5.25s WALL ( 514 calls) General routines calbec : 6.30s CPU 6.32s WALL ( 634 calls) fft : 0.21s CPU 0.22s WALL ( 387 calls) ffts : 0.03s CPU 0.03s WALL ( 100 calls) fftw : 32.21s CPU 32.48s WALL ( 233812 calls) interpolate : 0.08s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 11.74s CPU 11.82s WALL ( 234299 calls) PWSCF : 1m39.55s CPU 1m43.53s WALL This run was terminated on: 19: 0:58 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=