Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:56:26 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 41 40 11 1191 1154 181 Max 42 41 12 1194 1166 186 Sum 1481 1457 421 42931 41755 6619 bravais-lattice index = 14 lattice parameter (alat) = 7.5438 a.u. unit-cell volume = 429.3071 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 7.543786 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 3 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Mn 15.00 54.93800 Mn( 1.00) C 4.00 12.01070 C( 1.00) In 13.00 114.81800 In( 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: 42931 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 41755 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 288, 74) NL pseudopotentials 0.33 Mb ( 144, 150) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1193) G-vector shells 0.00 Mb ( 286) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.30 Mb ( 288, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.34 Mb ( 150, 2, 74) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 61.99546, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 32.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 6.7 secs total energy = -765.80950723 Ry Harris-Foulkes estimate = -767.64633673 Ry estimated scf accuracy < 2.24527865 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-03, avg # of iterations = 4.1 total cpu time spent up to now is 11.6 secs total energy = -764.97905188 Ry Harris-Foulkes estimate = -769.32293636 Ry estimated scf accuracy < 13.30289121 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-03, avg # of iterations = 3.1 total cpu time spent up to now is 15.5 secs total energy = -767.04519179 Ry Harris-Foulkes estimate = -767.17331125 Ry estimated scf accuracy < 0.36248749 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 2.5 total cpu time spent up to now is 18.8 secs total energy = -767.09028936 Ry Harris-Foulkes estimate = -767.10011604 Ry estimated scf accuracy < 0.02806989 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-05, avg # of iterations = 3.1 total cpu time spent up to now is 22.2 secs total energy = -767.09523882 Ry Harris-Foulkes estimate = -767.09624569 Ry estimated scf accuracy < 0.00245304 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-06, avg # of iterations = 4.0 total cpu time spent up to now is 26.0 secs total energy = -767.09586763 Ry Harris-Foulkes estimate = -767.09592622 Ry estimated scf accuracy < 0.00015906 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 2.9 total cpu time spent up to now is 29.4 secs total energy = -767.09590173 Ry Harris-Foulkes estimate = -767.09590430 Ry estimated scf accuracy < 0.00000890 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 2.5 total cpu time spent up to now is 32.6 secs total energy = -767.09590264 Ry Harris-Foulkes estimate = -767.09590334 Ry estimated scf accuracy < 0.00000215 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-09, avg # of iterations = 3.1 total cpu time spent up to now is 36.0 secs total energy = -767.09590299 Ry Harris-Foulkes estimate = -767.09590299 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 4.0 total cpu time spent up to now is 40.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5185 PWs) bands (ev): -62.9000 -62.9000 -62.8691 -62.8691 -62.8691 -62.8691 -32.6923 -32.6923 -32.6923 -32.6923 -32.5946 -32.5946 -31.5630 -31.5630 -31.4833 -31.4833 -31.4833 -31.4833 -31.4117 -31.4117 -31.3846 -31.3846 -31.3846 -31.3846 1.1460 1.1460 1.1460 1.1460 1.9731 1.9731 1.9731 1.9731 2.0111 2.0111 3.0998 3.0998 8.1150 8.1150 12.9628 12.9628 12.9670 12.9670 12.9670 12.9670 13.3811 13.3811 13.3811 13.3811 13.3894 13.3894 13.6067 13.6067 13.6067 13.6067 15.5849 15.5849 15.5849 15.5849 15.6299 15.6299 15.8120 15.8120 15.8120 15.8120 16.6728 16.6728 16.8001 16.8001 16.8403 16.8403 16.8403 16.8403 18.7926 18.7926 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 0.9998 0.9998 0.0069 0.0069 0.0069 0.0069 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 ( 5177 PWs) bands (ev): -62.9008 -62.9008 -62.8685 -62.8685 -62.8673 -62.8673 -32.6921 -32.6921 -32.6863 -32.6863 -32.6004 -32.6004 -31.5561 -31.5561 -31.4834 -31.4834 -31.4789 -31.4789 -31.4130 -31.4130 -31.3925 -31.3925 -31.3883 -31.3883 1.1493 1.1493 1.1567 1.1567 1.9776 1.9776 1.9894 1.9894 2.0124 2.0124 3.2759 3.2759 8.2346 8.2346 12.0877 12.0877 12.7114 12.7114 12.7152 12.7152 13.4286 13.4286 13.4950 13.4950 13.5145 13.5145 13.5632 13.5632 13.7774 13.7774 15.4998 15.4998 15.5254 15.5254 15.5812 15.5812 15.6054 15.6054 15.8056 15.8056 16.5346 16.5346 16.8392 16.8392 16.9228 16.9228 16.9437 16.9437 18.7698 18.7698 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 0.0110 0.0110 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 ( 5186 PWs) bands (ev): -62.8986 -62.8986 -62.8753 -62.8753 -62.8655 -62.8655 -32.6917 -32.6917 -32.6710 -32.6710 -32.6153 -32.6153 -31.5402 -31.5402 -31.4832 -31.4832 -31.4679 -31.4679 -31.4183 -31.4183 -31.4111 -31.4111 -31.3953 -31.3953 1.1559 1.1559 1.1771 1.1771 1.9867 1.9867 2.0151 2.0151 2.0232 2.0232 3.6892 3.6892 8.3694 8.3694 11.2062 11.2062 12.4096 12.4096 12.4183 12.4183 12.7335 12.7335 13.4961 13.4961 13.5123 13.5123 13.5340 13.5340 14.2162 14.2162 15.0924 15.0924 15.3952 15.3952 15.4889 15.4889 15.5302 15.5302 15.7652 15.7652 16.1762 16.1762 16.8536 16.8536 17.1553 17.1553 17.1777 17.1777 19.0622 19.0622 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 0.1783 0.1783 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 ( 5230 PWs) bands (ev): -62.8927 -62.8927 -62.8835 -62.8835 -62.8742 -62.8742 -32.6917 -32.6917 -32.6586 -32.6586 -32.6276 -32.6276 -31.5310 -31.5310 -31.4824 -31.4824 -31.4604 -31.4604 -31.4238 -31.4238 -31.4226 -31.4226 -31.3983 -31.3983 1.1591 1.1591 1.1867 1.1867 1.9912 1.9912 2.0165 2.0165 2.0405 2.0405 3.9404 3.9404 8.2858 8.2858 11.4773 11.4773 11.6935 11.6935 12.2944 12.2944 12.3057 12.3057 13.4416 13.4416 13.4874 13.4874 13.5626 13.5626 14.5370 14.5370 14.9793 14.9793 15.3092 15.3092 15.4873 15.4873 15.5303 15.5303 15.6253 15.6253 15.9861 15.9861 16.8170 16.8170 17.2867 17.2867 17.3103 17.3103 19.2159 19.2159 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 0.1667 0.1667 ( 5179 PWs) bands (ev): -62.8980 -62.8980 -62.8702 -62.8702 -62.8688 -62.8688 -32.6893 -32.6893 -32.6837 -32.6837 -32.6058 -32.6058 -31.5503 -31.5503 -31.4830 -31.4830 -31.4758 -31.4758 -31.4144 -31.4144 -31.4015 -31.4015 -31.3885 -31.3885 1.1546 1.1546 1.1625 1.1625 1.9860 1.9860 1.9985 1.9985 2.0119 2.0119 3.4542 3.4542 8.3690 8.3690 11.7219 11.7219 12.2768 12.2768 12.4780 12.4780 13.2924 13.2924 13.4963 13.4963 13.5700 13.5700 13.6209 13.6209 13.9400 13.9400 15.3059 15.3059 15.4048 15.4048 15.4882 15.4882 15.6674 15.6674 15.9274 15.9274 16.3842 16.3842 16.6673 16.6673 17.0501 17.0501 17.1980 17.1980 18.3884 18.3884 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 0.9965 0.9965 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 ( 5182 PWs) bands (ev): -62.8961 -62.8961 -62.8751 -62.8751 -62.8664 -62.8664 -32.6879 -32.6879 -32.6708 -32.6708 -32.6201 -32.6201 -31.5367 -31.5367 -31.4825 -31.4825 -31.4675 -31.4675 -31.4246 -31.4246 -31.4100 -31.4100 -31.3948 -31.3948 1.1611 1.1611 1.1772 1.1772 1.9944 1.9944 2.0093 2.0093 2.0291 2.0291 3.8705 3.8705 8.5489 8.5489 10.9676 10.9676 11.9338 11.9338 12.1749 12.1749 12.6867 12.6867 13.4502 13.4502 13.5150 13.5150 13.8043 13.8043 14.2599 14.2599 15.0712 15.0712 15.1394 15.1394 15.5037 15.5037 15.6887 15.6887 15.7984 15.7984 16.1292 16.1292 16.5503 16.5503 17.1991 17.1991 17.5263 17.5263 18.4036 18.4036 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 0.9836 0.9836 0.0185 0.0185 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 ( 5202 PWs) bands (ev): -62.8949 -62.8949 -62.8810 -62.8810 -62.8670 -62.8670 -32.6878 -32.6878 -32.6592 -32.6592 -32.6320 -32.6320 -31.5287 -31.5287 -31.4818 -31.4818 -31.4627 -31.4627 -31.4338 -31.4338 -31.4115 -31.4115 -31.3993 -31.3993 1.1639 1.1639 1.1845 1.1845 1.9979 1.9979 2.0094 2.0094 2.0448 2.0448 4.1232 4.1232 8.4784 8.4784 11.1976 11.1976 11.3925 11.3925 12.0568 12.0568 12.2060 12.2060 13.4351 13.4351 13.5042 13.5042 13.8640 13.8640 14.5220 14.5220 14.9326 14.9326 15.0519 15.0519 15.5122 15.5122 15.6780 15.6780 15.7009 15.7009 15.9860 15.9860 16.5116 16.5116 17.3001 17.3001 17.6767 17.6767 18.4880 18.4880 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 0.9925 0.9925 0.9606 0.9606 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 ( 5205 PWs) bands (ev): -62.8939 -62.8939 -62.8778 -62.8778 -62.8719 -62.8719 -32.6803 -32.6803 -32.6677 -32.6677 -32.6326 -32.6326 -31.5287 -31.5287 -31.4821 -31.4821 -31.4668 -31.4668 -31.4326 -31.4326 -31.4133 -31.4133 -31.3931 -31.3931 1.1699 1.1699 1.1780 1.1780 1.9928 1.9928 2.0115 2.0115 2.0489 2.0489 4.2906 4.2906 8.9524 8.9524 10.2597 10.2597 11.2571 11.2571 11.8511 11.8511 12.7170 12.7170 13.1130 13.1130 13.5201 13.5201 14.2026 14.2026 14.4473 14.4473 14.8577 14.8577 14.9067 14.9067 15.6691 15.6691 15.7598 15.7598 15.7775 15.7775 16.0098 16.0098 16.1971 16.1971 17.1687 17.1687 17.7416 17.7416 17.9495 17.9495 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 0.9961 0.9961 0.2433 0.2433 0.0806 0.0806 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 ( 5192 PWs) bands (ev): -62.8870 -62.8870 -62.8800 -62.8800 -62.8729 -62.8729 -32.6777 -32.6777 -32.6604 -32.6604 -32.6433 -32.6433 -31.5240 -31.5240 -31.4818 -31.4818 -31.4676 -31.4676 -31.4350 -31.4350 -31.4161 -31.4161 -31.3922 -31.3922 1.1726 1.1726 1.1793 1.1793 1.9880 1.9880 2.0153 2.0153 2.0618 2.0618 4.5451 4.5451 9.0294 9.0294 10.2256 10.2256 10.7220 10.7220 11.7256 11.7256 12.5751 12.5751 13.1118 13.1118 13.5212 13.5212 14.3925 14.3925 14.6383 14.6383 14.7656 14.7656 14.7897 14.7897 15.4905 15.4905 15.8065 15.8065 15.8375 15.8375 16.0465 16.0465 16.0669 16.0669 17.2089 17.2089 17.5203 17.5203 18.1371 18.1371 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 0.0103 0.0103 0.0011 0.0011 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 ( 5216 PWs) bands (ev): -62.8823 -62.8823 -62.8823 -62.8823 -62.8823 -62.8823 -32.6689 -32.6689 -32.6592 -32.6592 -32.6545 -32.6545 -31.5213 -31.5213 -31.4822 -31.4822 -31.4703 -31.4703 -31.4290 -31.4290 -31.4257 -31.4257 -31.3881 -31.3881 1.1762 1.1762 1.1766 1.1766 1.9806 1.9806 2.0199 2.0199 2.0734 2.0734 4.7994 4.7994 9.6815 9.6815 9.7103 9.7103 10.0231 10.0231 11.5959 11.5959 12.8313 12.8313 12.9110 12.9110 13.5301 13.5301 14.6421 14.6421 14.6744 14.6744 14.7009 14.7009 14.7617 14.7617 15.4427 15.4427 15.6252 15.6252 15.8006 15.8006 15.8375 15.8375 16.2213 16.2213 17.1466 17.1466 17.2024 17.2024 18.3397 18.3397 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 0.0157 0.0157 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 5179 PWs) bands (ev): -62.8982 -62.8982 -62.8693 -62.8693 -62.8693 -62.8693 -32.6865 -32.6865 -32.6817 -32.6817 -32.6111 -32.6111 -31.5458 -31.5458 -31.4825 -31.4825 -31.4728 -31.4728 -31.4196 -31.4196 -31.4056 -31.4056 -31.3881 -31.3881 1.1587 1.1587 1.1670 1.1670 1.9935 1.9935 2.0065 2.0065 2.0094 2.0094 3.6319 3.6319 8.5133 8.5133 11.6681 11.6681 11.6728 11.6728 12.2225 12.2225 13.2928 13.2928 13.4532 13.4532 13.4756 13.4756 13.9016 13.9016 13.9027 13.9027 15.2794 15.2794 15.4036 15.4036 15.4285 15.4285 15.7258 15.7258 15.7558 15.7558 16.1239 16.1239 16.7520 16.7520 17.2390 17.2390 17.2658 17.2658 18.2834 18.2834 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 0.7968 0.7968 0.3023 0.3023 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 ( 5195 PWs) bands (ev): -62.8964 -62.8964 -62.8745 -62.8745 -62.8701 -62.8701 -32.6852 -32.6852 -32.6704 -32.6704 -32.6246 -32.6246 -31.5356 -31.5356 -31.4810 -31.4810 -31.4663 -31.4663 -31.4347 -31.4347 -31.4057 -31.4057 -31.3926 -31.3926 1.1644 1.1644 1.1774 1.1774 1.9974 1.9974 2.0095 2.0095 2.0313 2.0313 4.0474 4.0474 8.7238 8.7238 10.8571 10.8571 11.5599 11.5599 11.7856 11.7856 12.7563 12.7563 13.4099 13.4099 13.5225 13.5225 14.0018 14.0018 14.2424 14.2424 15.0939 15.0939 15.1935 15.1935 15.4423 15.4423 15.6518 15.6518 15.7640 15.7640 15.9006 15.9006 16.6237 16.6237 17.0944 17.0944 17.7328 17.7328 18.4485 18.4485 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 0.9989 0.9989 0.1912 0.1912 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 ( 5190 PWs) bands (ev): -62.8916 -62.8916 -62.8799 -62.8799 -62.8681 -62.8681 -32.6850 -32.6850 -32.6598 -32.6598 -32.6357 -32.6357 -31.5296 -31.5296 -31.4789 -31.4789 -31.4645 -31.4645 -31.4425 -31.4425 -31.4019 -31.4019 -31.3992 -31.3992 1.1669 1.1669 1.1825 1.1825 1.9963 1.9963 2.0117 2.0117 2.0457 2.0457 4.2998 4.2998 8.6596 8.6596 11.1119 11.1119 11.1547 11.1547 11.5058 11.5058 12.3569 12.3569 13.3867 13.3867 13.5554 13.5554 14.0916 14.0916 14.5070 14.5070 14.9758 14.9758 15.0736 15.0736 15.3251 15.3251 15.7103 15.7103 15.8003 15.8003 15.8460 15.8460 16.5091 16.5091 17.0541 17.0541 18.1033 18.1033 18.6347 18.6347 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 0.9246 0.9246 0.0161 0.0161 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 5189 PWs) bands (ev): -62.8889 -62.8889 -62.8781 -62.8781 -62.8717 -62.8717 -32.6799 -32.6799 -32.6668 -32.6668 -32.6358 -32.6358 -31.5326 -31.5326 -31.4782 -31.4782 -31.4655 -31.4655 -31.4466 -31.4466 -31.4023 -31.4023 -31.3898 -31.3898 1.1696 1.1696 1.1777 1.1777 1.9876 1.9876 2.0187 2.0187 2.0462 2.0462 4.4598 4.4598 9.1125 9.1125 10.2802 10.2802 11.0247 11.0247 11.3702 11.3702 12.8351 12.8351 13.1743 13.1743 13.5489 13.5489 14.3187 14.3187 14.3967 14.3967 14.9899 14.9899 15.0931 15.0931 15.4748 15.4748 15.4872 15.4872 15.7918 15.7918 15.8997 15.8997 16.4886 16.4886 17.1393 17.1393 17.5181 17.5181 18.3920 18.3920 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 0.0297 0.0297 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 ( 5168 PWs) bands (ev): -62.8842 -62.8842 -62.8776 -62.8776 -62.8709 -62.8709 -32.6781 -32.6781 -32.6602 -32.6602 -32.6453 -32.6453 -31.5306 -31.5306 -31.4747 -31.4747 -31.4702 -31.4702 -31.4485 -31.4485 -31.4008 -31.4008 -31.3893 -31.3893 1.1718 1.1718 1.1775 1.1775 1.9814 1.9814 2.0227 2.0227 2.0572 2.0572 4.7104 4.7104 9.1650 9.1650 10.2543 10.2543 10.6097 10.6097 11.2363 11.2363 12.7032 12.7032 13.1651 13.1651 13.6016 13.6016 14.4773 14.4773 14.5894 14.5894 14.8933 14.8933 14.9904 14.9904 15.2511 15.2511 15.5289 15.5289 15.8471 15.8471 16.0239 16.0239 16.3442 16.3442 17.0641 17.0641 17.5373 17.5373 18.3750 18.3750 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 0.0005 0.0005 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 ( 5196 PWs) bands (ev): -62.8801 -62.8801 -62.8801 -62.8801 -62.8800 -62.8800 -32.6733 -32.6733 -32.6574 -32.6574 -32.6547 -32.6547 -31.5309 -31.5309 -31.4744 -31.4744 -31.4732 -31.4732 -31.4486 -31.4486 -31.4016 -31.4016 -31.3849 -31.3849 1.1737 1.1737 1.1748 1.1748 1.9732 1.9732 2.0270 2.0270 2.0667 2.0667 4.9594 4.9594 9.7213 9.7213 9.7459 9.7459 10.0512 10.0512 11.1651 11.1651 12.9396 12.9396 13.0288 13.0288 13.6149 13.6149 14.6225 14.6225 14.6655 14.6655 14.8941 14.8941 14.9385 14.9385 15.1346 15.1346 15.3755 15.3755 15.8583 15.8583 16.1352 16.1352 16.1830 16.1830 17.0707 17.0707 17.1258 17.1258 18.3893 18.3893 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 0.0002 0.0002 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 0.3333 ( 5166 PWs) bands (ev): -62.8870 -62.8870 -62.8721 -62.8721 -62.8721 -62.8721 -32.6794 -32.6794 -32.6633 -32.6633 -32.6438 -32.6438 -31.5380 -31.5380 -31.4773 -31.4773 -31.4614 -31.4614 -31.4593 -31.4593 -31.3915 -31.3915 -31.3840 -31.3840 1.1688 1.1688 1.1756 1.1756 1.9730 1.9730 2.0343 2.0343 2.0471 2.0471 4.8571 4.8571 9.4812 9.4812 10.2931 10.2931 10.3050 10.3050 10.7778 10.7778 12.9945 12.9945 13.4267 13.4267 13.5086 13.5086 14.5014 14.5014 14.5059 14.5059 15.0999 15.0999 15.1317 15.1317 15.1490 15.1490 15.2890 15.2890 15.8549 15.8549 15.8570 15.8570 16.7028 16.7028 17.1319 17.1319 17.1794 17.1794 18.3525 18.3525 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 5184 PWs) bands (ev): -62.8832 -62.8832 -62.8787 -62.8787 -62.8741 -62.8741 -32.6792 -32.6792 -32.6590 -32.6590 -32.6504 -32.6504 -31.5401 -31.5401 -31.4800 -31.4800 -31.4646 -31.4646 -31.4565 -31.4565 -31.3864 -31.3864 -31.3826 -31.3826 1.1692 1.1692 1.1728 1.1728 1.9646 1.9646 2.0386 2.0386 2.0535 2.0535 5.1002 5.1002 9.5033 9.5033 10.2595 10.2595 10.2976 10.2976 10.3459 10.3459 13.0823 13.0823 13.3270 13.3270 13.7302 13.7302 14.6000 14.6000 14.6378 14.6378 14.9137 14.9137 15.0762 15.0762 15.1232 15.1232 15.1397 15.1397 15.9108 15.9108 15.9405 15.9405 16.6033 16.6033 16.8275 16.8275 17.2092 17.2092 18.5306 18.5306 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 ( 5196 PWs) bands (ev): -62.8796 -62.8796 -62.8796 -62.8796 -62.8796 -62.8796 -32.6799 -32.6799 -32.6559 -32.6559 -32.6553 -32.6553 -31.5438 -31.5438 -31.4854 -31.4854 -31.4620 -31.4620 -31.4565 -31.4565 -31.3821 -31.3821 -31.3783 -31.3783 1.1682 1.1682 1.1690 1.1690 1.9551 1.9551 2.0439 2.0439 2.0570 2.0570 5.3403 5.3403 9.7753 9.7753 9.7918 9.7918 10.1163 10.1163 10.2732 10.2732 13.3528 13.3528 13.4753 13.4753 13.8057 13.8057 14.6662 14.6662 14.7066 14.7066 14.8273 14.8273 14.9569 14.9569 15.0363 15.0363 15.0481 15.0481 15.8782 15.8782 16.0141 16.0141 16.5188 16.5188 16.8149 16.8149 16.8572 16.8572 18.6592 18.6592 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 0.0001 0.0001 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 ( 5232 PWs) bands (ev): -62.8825 -62.8825 -62.8825 -62.8825 -62.8825 -62.8825 -32.6828 -32.6828 -32.6557 -32.6557 -32.6557 -32.6557 -31.5489 -31.5489 -31.4912 -31.4912 -31.4580 -31.4580 -31.4580 -31.4580 -31.3750 -31.3750 -31.3750 -31.3750 1.1651 1.1651 1.1651 1.1651 1.9447 1.9447 2.0537 2.0537 2.0537 2.0537 5.5779 5.5779 9.7887 9.7887 9.7887 9.7887 9.8085 9.8085 10.1527 10.1527 13.7520 13.7520 13.9750 13.9750 13.9750 13.9750 14.6823 14.6823 14.6823 14.6823 14.7432 14.7432 14.7729 14.7729 14.8327 14.8327 14.8327 14.8327 15.8696 15.8696 15.8696 15.8696 16.6233 16.6233 16.6549 16.6549 16.6549 16.6549 18.3746 18.3746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.7444 ev ! total energy = -767.09590299 Ry Harris-Foulkes estimate = -767.09590300 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -303.79113452 Ry hartree contribution = 189.29925718 Ry xc contribution = -118.92365762 Ry ewald contribution = -533.67990336 Ry smearing contrib. (-TS) = -0.00046466 Ry convergence has been achieved in 10 iterations Writing output data file Mn3InC.save init_run : 1.25s CPU 1.51s WALL ( 1 calls) electrons : 37.04s CPU 38.46s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.20s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 32.25s CPU 33.06s WALL ( 10 calls) sum_band : 4.21s CPU 4.27s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.53s CPU 0.54s WALL ( 11 calls) mix_rho : 0.03s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 420 calls) cegterg : 31.01s CPU 31.50s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.26s WALL ( 200 calls) addusdens : 0.15s CPU 0.16s WALL ( 10 calls) Called by *egterg: h_psi : 20.37s CPU 20.73s WALL ( 852 calls) s_psi : 0.72s CPU 0.67s WALL ( 852 calls) g_psi : 0.04s CPU 0.04s WALL ( 632 calls) cdiaghg : 7.62s CPU 7.72s WALL ( 832 calls) cegterg:over : 1.10s CPU 1.20s WALL ( 632 calls) cegterg:upda : 1.03s CPU 0.90s WALL ( 632 calls) cegterg:last : 0.28s CPU 0.33s WALL ( 200 calls) cdiaghg:chol : 0.47s CPU 0.45s WALL ( 832 calls) cdiaghg:inve : 0.32s CPU 0.29s WALL ( 832 calls) cdiaghg:para : 0.54s CPU 0.53s WALL ( 1664 calls) Called by h_psi: h_psi:vloc : 17.70s CPU 18.02s WALL ( 852 calls) h_psi:vnl : 2.59s CPU 2.63s WALL ( 852 calls) add_vuspsi : 1.40s CPU 1.38s WALL ( 852 calls) General routines calbec : 1.62s CPU 1.66s WALL ( 1052 calls) fft : 0.05s CPU 0.07s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 19.78s CPU 20.18s WALL ( 193688 calls) interpolate : 0.04s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 6.41s CPU 6.71s WALL ( 194097 calls) PWSCF : 41.15s CPU 45.52s WALL This run was terminated on: 16:57:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=