Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:56:23 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 3.6 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 = 2.1 total cpu time spent up to now is 7.3 secs total energy = -765.02485079 Ry Harris-Foulkes estimate = -765.49407763 Ry estimated scf accuracy < 0.65768312 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 3.1 total cpu time spent up to now is 11.6 secs total energy = -764.97156932 Ry Harris-Foulkes estimate = -765.49767383 Ry estimated scf accuracy < 1.20652790 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 3.0 total cpu time spent up to now is 15.2 secs total energy = -765.13998696 Ry Harris-Foulkes estimate = -765.39378992 Ry estimated scf accuracy < 1.07622496 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 2.8 total cpu time spent up to now is 18.3 secs total energy = -765.26401671 Ry Harris-Foulkes estimate = -765.28120459 Ry estimated scf accuracy < 0.04537839 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22.1 secs total energy = -765.27493184 Ry Harris-Foulkes estimate = -765.27565914 Ry estimated scf accuracy < 0.00166778 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 2.4 total cpu time spent up to now is 25.5 secs total energy = -765.27521321 Ry Harris-Foulkes estimate = -765.27527503 Ry estimated scf accuracy < 0.00018509 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 3.9 total cpu time spent up to now is 29.3 secs total energy = -765.27526200 Ry Harris-Foulkes estimate = -765.27527236 Ry estimated scf accuracy < 0.00003591 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-08, avg # of iterations = 2.0 total cpu time spent up to now is 32.4 secs total energy = -765.27526421 Ry Harris-Foulkes estimate = -765.27526581 Ry estimated scf accuracy < 0.00000485 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-09, avg # of iterations = 3.2 total cpu time spent up to now is 35.9 secs total energy = -765.27526514 Ry Harris-Foulkes estimate = -765.27526516 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 3.4 total cpu time spent up to now is 39.7 secs total energy = -765.27526516 Ry Harris-Foulkes estimate = -765.27526516 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-11, avg # of iterations = 2.3 total cpu time spent up to now is 42.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5185 PWs) bands (ev): -62.8820 -62.8820 -62.8539 -62.8539 -62.8539 -62.8539 -32.7980 -32.7980 -32.7980 -32.7980 -32.6999 -32.6999 -31.7457 -31.7457 -31.6098 -31.6098 -31.6098 -31.6098 -31.3952 -31.3952 -31.3952 -31.3952 -31.3875 -31.3875 -1.8052 -1.8052 -1.8052 -1.8052 -0.9222 -0.9222 -0.9222 -0.9222 -0.6637 -0.6637 4.5296 4.5296 7.5759 7.5759 13.4647 13.4647 13.4647 13.4647 13.7363 13.7363 13.8360 13.8360 13.8360 13.8360 13.9441 13.9441 13.9441 13.9441 14.0085 14.0085 14.9300 14.9300 15.5239 15.5239 15.5239 15.5239 15.5679 15.5679 16.2687 16.2687 16.3043 16.3043 16.3043 16.3043 16.6299 16.6299 16.8540 16.8540 16.8540 16.8540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.9941 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 5177 PWs) bands (ev): -62.8822 -62.8822 -62.8521 -62.8521 -62.8514 -62.8514 -32.8022 -32.8022 -32.7977 -32.7977 -32.7097 -32.7097 -31.7420 -31.7420 -31.6259 -31.6259 -31.6086 -31.6086 -31.3978 -31.3978 -31.3969 -31.3969 -31.3887 -31.3887 -1.8011 -1.8011 -1.6687 -1.6687 -0.9102 -0.9102 -0.8430 -0.8430 -0.6300 -0.6300 4.7640 4.7640 7.5908 7.5908 12.5384 12.5384 13.5523 13.5523 13.6036 13.6036 13.6407 13.6407 13.7825 13.7825 13.8514 13.8514 14.0244 14.0244 14.1021 14.1021 15.3136 15.3136 15.4555 15.4555 15.6419 15.6419 15.6989 15.6989 16.1462 16.1462 16.2151 16.2151 16.2169 16.2169 16.3137 16.3137 16.4807 16.4807 16.8475 16.8475 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 0.4223 0.4223 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 5186 PWs) bands (ev): -62.8800 -62.8800 -62.8534 -62.8534 -62.8503 -62.8503 -32.8143 -32.8143 -32.7971 -32.7971 -32.7265 -32.7265 -31.7287 -31.7287 -31.6636 -31.6636 -31.6060 -31.6060 -31.4024 -31.4024 -31.4014 -31.4014 -31.3902 -31.3902 -1.7931 -1.7931 -1.4202 -1.4202 -0.8918 -0.8918 -0.6560 -0.6560 -0.5553 -0.5553 5.3938 5.3938 7.4970 7.4970 11.7618 11.7618 13.2205 13.2205 13.3155 13.3155 13.4158 13.4158 13.4751 13.4751 13.8777 13.8777 14.0761 14.0761 14.1341 14.1341 14.6673 14.6673 15.2806 15.2806 15.4328 15.4328 15.4867 15.4867 15.7412 15.7412 16.0706 16.0706 16.3172 16.3172 16.7727 16.7727 16.7819 16.7819 16.8381 16.8381 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 = 0.0000 0.0000-0.5000 ( 5230 PWs) bands (ev): -62.8756 -62.8756 -62.8589 -62.8589 -62.8577 -62.8577 -32.8225 -32.8225 -32.7970 -32.7970 -32.7331 -32.7331 -31.7046 -31.7046 -31.7002 -31.7002 -31.6047 -31.6047 -31.4043 -31.4043 -31.4042 -31.4042 -31.3908 -31.3908 -1.7894 -1.7894 -1.3105 -1.3105 -0.8845 -0.8845 -0.5458 -0.5458 -0.5148 -0.5148 5.8988 5.8988 7.2583 7.2583 11.8177 11.8177 12.7170 12.7170 13.1002 13.1002 13.1985 13.1985 13.2561 13.2561 13.2641 13.2641 14.2076 14.2076 14.3876 14.3876 14.9730 14.9730 15.1653 15.1653 15.3463 15.3463 15.3936 15.3936 15.4179 15.4179 15.7301 15.7301 16.2828 16.2828 16.8498 16.8498 17.1508 17.1508 17.1571 17.1571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 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): -62.8788 -62.8788 -62.8527 -62.8527 -62.8523 -62.8523 -32.8044 -32.8044 -32.7994 -32.7994 -32.7198 -32.7198 -31.7388 -31.7388 -31.6330 -31.6330 -31.6165 -31.6165 -31.4069 -31.4069 -31.3953 -31.3953 -31.3857 -31.3857 -1.7304 -1.7304 -1.5971 -1.5971 -0.8650 -0.8650 -0.7941 -0.7941 -0.5978 -0.5978 4.9854 4.9854 7.6337 7.6337 12.3632 12.3632 12.7882 12.7882 13.4044 13.4044 13.5388 13.5388 13.6336 13.6336 14.0662 14.0662 14.0921 14.0921 14.1161 14.1161 15.3334 15.3334 15.4742 15.4742 15.6173 15.6173 15.7484 15.7484 16.0887 16.0887 16.1432 16.1432 16.2925 16.2925 16.4552 16.4552 16.5145 16.5145 16.5329 16.5329 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 0.8176 0.8176 0.0003 0.0003 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): -62.8767 -62.8767 -62.8531 -62.8531 -62.8498 -62.8498 -32.8156 -32.8156 -32.7999 -32.7999 -32.7370 -32.7370 -31.7271 -31.7271 -31.6664 -31.6664 -31.6178 -31.6178 -31.4167 -31.4167 -31.3975 -31.3975 -31.3823 -31.3823 -1.6987 -1.6987 -1.3714 -1.3714 -0.8336 -0.8336 -0.6117 -0.6117 -0.5230 -0.5230 5.5688 5.5688 7.6414 7.6414 11.6451 11.6451 12.5877 12.5877 13.0514 13.0514 13.1839 13.1839 13.2975 13.2975 13.7737 13.7737 14.2296 14.2296 14.2927 14.2927 15.0016 15.0016 15.1650 15.1650 15.4469 15.4469 15.6632 15.6632 15.8342 15.8342 15.9770 15.9770 16.0900 16.0900 16.5252 16.5252 16.9618 16.9618 16.9645 16.9645 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 0.1325 0.1325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 5202 PWs) bands (ev): -62.8767 -62.8767 -62.8553 -62.8553 -62.8504 -62.8504 -32.8239 -32.8239 -32.7999 -32.7999 -32.7436 -32.7436 -31.7058 -31.7058 -31.6998 -31.6998 -31.6172 -31.6172 -31.4207 -31.4207 -31.3986 -31.3986 -31.3813 -31.3813 -1.6918 -1.6918 -1.2658 -1.2658 -0.8249 -0.8249 -0.5073 -0.5073 -0.4720 -0.4720 6.0090 6.0090 7.5121 7.5121 11.7795 11.7795 11.9357 11.9357 12.8853 12.8853 13.0396 13.0396 13.1633 13.1633 13.3797 13.3797 14.3087 14.3087 14.3701 14.3701 14.9926 14.9926 15.0261 15.0261 15.4141 15.4141 15.6436 15.6436 15.6863 15.6863 15.8814 15.8814 15.9579 15.9579 16.5045 16.5045 17.2731 17.2731 17.4080 17.4080 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 0.3934 0.3934 0.0272 0.0272 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): -62.8734 -62.8734 -62.8549 -62.8549 -62.8525 -62.8525 -32.8226 -32.8226 -32.8063 -32.8063 -32.7538 -32.7538 -31.7204 -31.7204 -31.6810 -31.6810 -31.6355 -31.6355 -31.4293 -31.4293 -31.3995 -31.3995 -31.3725 -31.3725 -1.5889 -1.5889 -1.2279 -1.2279 -0.7496 -0.7496 -0.4938 -0.4938 -0.4108 -0.4108 5.9951 5.9951 8.0172 8.0172 11.0482 11.0482 11.9219 11.9219 12.6924 12.6924 12.9077 12.9077 13.0708 13.0708 13.4308 13.4308 14.4167 14.4167 14.5152 14.5152 14.8505 14.8505 15.0260 15.0260 15.4706 15.4706 15.5206 15.5206 15.6062 15.6062 15.8489 15.8489 15.9368 15.9368 16.4643 16.4643 16.7448 16.7448 17.3384 17.3384 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 0.9097 0.9097 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): -62.8677 -62.8677 -62.8546 -62.8546 -62.8524 -62.8524 -32.8301 -32.8301 -32.8084 -32.8084 -32.7595 -32.7595 -31.7075 -31.7075 -31.7013 -31.7013 -31.6403 -31.6403 -31.4341 -31.4341 -31.4005 -31.4005 -31.3688 -31.3688 -1.5608 -1.5608 -1.1474 -1.1474 -0.7255 -0.7255 -0.4431 -0.4431 -0.3045 -0.3045 6.2657 6.2657 8.2700 8.2700 10.8882 10.8882 11.2711 11.2711 12.5211 12.5211 12.9570 12.9570 12.9762 12.9762 13.1777 13.1777 14.4146 14.4146 14.5741 14.5741 14.7784 14.7784 14.8920 14.8920 15.3626 15.3626 15.4492 15.4492 15.5743 15.5743 15.8901 15.8901 16.0183 16.0183 16.3350 16.3350 16.6908 16.6908 17.5603 17.5603 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 0.9906 0.9906 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): -62.8661 -62.8661 -62.8577 -62.8577 -62.8555 -62.8555 -32.8367 -32.8367 -32.8125 -32.8125 -32.7647 -32.7647 -31.7084 -31.7084 -31.7029 -31.7029 -31.6505 -31.6505 -31.4393 -31.4393 -31.4015 -31.4015 -31.3642 -31.3642 -1.5217 -1.5217 -1.0806 -1.0806 -0.6915 -0.6915 -0.4058 -0.4058 -0.1847 -0.1847 6.4199 6.4199 9.0639 9.0639 10.3642 10.3642 10.5340 10.5340 12.3397 12.3397 12.8898 12.8898 12.9988 12.9988 13.0752 13.0752 14.3989 14.3989 14.4986 14.4986 14.8246 14.8246 14.8910 14.8910 14.9472 14.9472 15.3979 15.3979 15.6070 15.6070 15.7453 15.7453 15.9442 15.9442 16.4753 16.4753 16.4920 16.4920 17.7362 17.7362 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 0.9048 0.9048 0.0004 0.0004 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): -62.8782 -62.8782 -62.8518 -62.8518 -62.8512 -62.8512 -32.8064 -32.8064 -32.8010 -32.8010 -32.7306 -32.7306 -31.7360 -31.7360 -31.6326 -31.6326 -31.6319 -31.6319 -31.4172 -31.4172 -31.3895 -31.3895 -31.3849 -31.3849 -1.5930 -1.5930 -1.5898 -1.5898 -0.7811 -0.7811 -0.7805 -0.7805 -0.5673 -0.5673 5.1917 5.1917 7.6946 7.6946 12.3986 12.3986 12.4674 12.4674 12.7201 12.7201 13.5132 13.5132 13.8243 13.8243 13.8284 13.8284 14.1432 14.1432 14.1573 14.1573 15.1414 15.1414 15.5053 15.5053 15.5154 15.5154 15.7093 15.7093 15.9618 15.9618 15.9714 15.9714 16.4107 16.4107 16.4443 16.4443 16.4816 16.4816 17.0393 17.0393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 5195 PWs) bands (ev): -62.8757 -62.8757 -62.8529 -62.8529 -62.8520 -62.8520 -32.8171 -32.8171 -32.8019 -32.8019 -32.7486 -32.7486 -31.7257 -31.7257 -31.6682 -31.6682 -31.6309 -31.6309 -31.4292 -31.4292 -31.3888 -31.3888 -31.3803 -31.3803 -1.5810 -1.5810 -1.3418 -1.3418 -0.7614 -0.7614 -0.5766 -0.5766 -0.4971 -0.4971 5.7233 5.7233 7.7836 7.7836 11.6045 11.6045 12.3044 12.3044 12.5452 12.5452 13.1886 13.1886 13.3894 13.3894 13.6420 13.6420 14.2002 14.2002 14.2288 14.2288 15.0408 15.0408 15.1950 15.1950 15.3917 15.3917 15.5233 15.5233 15.6588 15.6588 16.0684 16.0684 16.1438 16.1438 16.3246 16.3246 16.7547 16.7547 17.3004 17.3004 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 0.1747 0.1747 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): -62.8723 -62.8723 -62.8542 -62.8542 -62.8503 -62.8503 -32.8255 -32.8255 -32.8019 -32.8019 -32.7553 -32.7553 -31.7062 -31.7062 -31.7002 -31.7002 -31.6302 -31.6302 -31.4339 -31.4339 -31.3891 -31.3891 -31.3783 -31.3783 -1.5760 -1.5760 -1.2339 -1.2339 -0.7539 -0.7539 -0.4586 -0.4586 -0.4532 -0.4532 6.0998 6.0998 7.7555 7.7555 11.5364 11.5364 11.8090 11.8090 12.5681 12.5681 13.0312 13.0312 13.1946 13.1946 13.2811 13.2811 14.2823 14.2823 14.3254 14.3254 14.8324 14.8324 15.1880 15.1880 15.3044 15.3044 15.6096 15.6096 15.7297 15.7297 15.9162 15.9162 15.9749 15.9749 16.2876 16.2876 16.9380 16.9380 17.3260 17.3260 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 0.8872 0.8872 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 5189 PWs) bands (ev): -62.8675 -62.8675 -62.8551 -62.8551 -62.8510 -62.8510 -32.8244 -32.8244 -32.8068 -32.8068 -32.7671 -32.7671 -31.7197 -31.7197 -31.6809 -31.6809 -31.6503 -31.6503 -31.4436 -31.4436 -31.3860 -31.3860 -31.3717 -31.3717 -1.4457 -1.4457 -1.2168 -1.2168 -0.6545 -0.6545 -0.4598 -0.4598 -0.4064 -0.4064 6.0875 6.0875 8.1778 8.1778 11.1260 11.1260 11.8209 11.8209 12.2235 12.2235 13.0431 13.0431 13.1742 13.1742 13.3554 13.3554 14.2579 14.2579 14.3033 14.3033 14.9066 14.9066 15.0553 15.0553 15.1369 15.1369 15.5320 15.5320 15.7292 15.7292 15.7608 15.7608 16.0730 16.0730 16.4547 16.4547 16.5758 16.5758 16.8198 16.8198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0012 0.0012 0.0001 0.0001 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): -62.8634 -62.8634 -62.8522 -62.8522 -62.8497 -62.8497 -32.8319 -32.8319 -32.8088 -32.8088 -32.7732 -32.7732 -31.7070 -31.7070 -31.7020 -31.7020 -31.6543 -31.6543 -31.4491 -31.4491 -31.3859 -31.3859 -31.3677 -31.3677 -1.4190 -1.4190 -1.1327 -1.1327 -0.6302 -0.6302 -0.4082 -0.4082 -0.2992 -0.2992 6.3058 6.3058 8.4842 8.4842 10.8421 10.8421 11.3587 11.3587 12.2246 12.2246 12.9979 12.9979 13.0362 13.0362 13.1422 13.1422 14.2978 14.2978 14.3486 14.3486 14.7776 14.7776 14.8263 14.8263 15.1344 15.1344 15.6136 15.6136 15.6506 15.6506 15.8917 15.8917 16.0425 16.0425 16.2194 16.2194 16.5559 16.5559 16.8290 16.8290 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 0.8540 0.8540 0.2793 0.2793 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): -62.8616 -62.8616 -62.8553 -62.8553 -62.8533 -62.8533 -32.8387 -32.8387 -32.8127 -32.8127 -32.7786 -32.7786 -31.7076 -31.7076 -31.7038 -31.7038 -31.6650 -31.6650 -31.4550 -31.4550 -31.3857 -31.3857 -31.3628 -31.3628 -1.3767 -1.3767 -1.0660 -1.0660 -0.5907 -0.5907 -0.3739 -0.3739 -0.1814 -0.1814 6.4249 6.4249 9.2591 9.2591 10.4312 10.4312 10.6157 10.6157 12.1864 12.1864 12.9366 12.9366 12.9929 12.9929 13.0654 13.0654 14.2844 14.2844 14.3623 14.3623 14.6056 14.6056 14.8059 14.8059 14.8795 14.8795 15.5606 15.5606 15.5736 15.5736 15.7861 15.7861 15.9403 15.9403 16.4352 16.4352 16.4568 16.4568 16.7855 16.7855 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 0.9910 0.9910 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): -62.8633 -62.8633 -62.8498 -62.8498 -62.8483 -62.8483 -32.8316 -32.8316 -32.8087 -32.8087 -32.7899 -32.7899 -31.7160 -31.7160 -31.6810 -31.6810 -31.6808 -31.6808 -31.4606 -31.4606 -31.3712 -31.3712 -31.3698 -31.3698 -1.1988 -1.1988 -1.1946 -1.1946 -0.4132 -0.4132 -0.4129 -0.4129 -0.3725 -0.3725 6.2851 6.2851 8.6678 8.6678 11.1872 11.1872 11.3776 11.3776 11.7843 11.7843 13.0453 13.0453 13.1921 13.1921 13.1995 13.1995 14.1634 14.1634 14.1880 14.1880 14.6081 14.6081 14.9399 14.9399 15.0235 15.0235 15.0512 15.0512 15.7981 15.7981 15.8184 15.8184 16.1177 16.1177 16.3686 16.3686 16.3703 16.3703 16.4152 16.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 5184 PWs) bands (ev): -62.8599 -62.8599 -62.8532 -62.8532 -62.8507 -62.8507 -32.8391 -32.8391 -32.8105 -32.8105 -32.7970 -32.7970 -31.7061 -31.7061 -31.7039 -31.7039 -31.6809 -31.6809 -31.4671 -31.4671 -31.3700 -31.3700 -31.3648 -31.3648 -1.1876 -1.1876 -1.0931 -1.0931 -0.4071 -0.4071 -0.3366 -0.3366 -0.2639 -0.2639 6.3902 6.3902 9.1288 9.1288 10.7143 10.7143 11.3505 11.3505 11.6972 11.6972 13.0038 13.0038 13.0692 13.0692 13.1364 13.1364 14.1600 14.1600 14.2014 14.2014 14.4294 14.4294 14.6246 14.6246 14.9347 14.9347 15.1872 15.1872 15.5817 15.5817 15.8869 15.8869 15.9500 15.9500 16.2430 16.2430 16.2945 16.2945 16.4865 16.4865 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 0.9839 0.9839 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): -62.8571 -62.8571 -62.8541 -62.8541 -62.8528 -62.8528 -32.8462 -32.8462 -32.8132 -32.8132 -32.8038 -32.8038 -31.7060 -31.7060 -31.7057 -31.7057 -31.6927 -31.6927 -31.4740 -31.4740 -31.3668 -31.3668 -31.3606 -31.3606 -1.1286 -1.1286 -1.0393 -1.0393 -0.3300 -0.3300 -0.3071 -0.3071 -0.1732 -0.1732 6.4347 6.4347 9.8559 9.8559 10.5490 10.5490 10.7641 10.7641 11.7138 11.7138 13.0402 13.0402 13.0573 13.0573 13.0901 13.0901 14.1463 14.1463 14.1881 14.1881 14.2575 14.2575 14.5797 14.5797 14.6632 14.6632 14.8917 14.8917 15.3349 15.3349 15.9112 15.9112 16.0003 16.0003 16.1928 16.1928 16.3653 16.3653 16.3853 16.3853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 5232 PWs) bands (ev): -62.8590 -62.8590 -62.8557 -62.8557 -62.8557 -62.8557 -32.8534 -32.8534 -32.8135 -32.8135 -32.8135 -32.8135 -31.7067 -31.7067 -31.7067 -31.7067 -31.7046 -31.7046 -31.4813 -31.4813 -31.3597 -31.3597 -31.3597 -31.3597 -1.0272 -1.0272 -1.0272 -1.0272 -0.2733 -0.2733 -0.1675 -0.1675 -0.1675 -0.1675 6.4393 6.4393 10.4685 10.4685 10.8216 10.8216 10.8216 10.8216 10.9478 10.9478 13.1435 13.1435 13.1435 13.1435 13.1744 13.1744 14.0892 14.0892 14.0892 14.0892 14.1488 14.1488 14.3279 14.3279 14.4543 14.4543 14.4543 14.4543 15.0206 15.0206 15.8786 15.8786 15.8786 15.8786 16.3157 16.3157 16.3506 16.3506 16.3506 16.3506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.6377 ev ! total energy = -765.27526516 Ry Harris-Foulkes estimate = -765.27526516 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -402.40186486 Ry hartree contribution = 238.42347021 Ry xc contribution = -119.86287430 Ry ewald contribution = -481.43329061 Ry smearing contrib. (-TS) = -0.00070559 Ry convergence has been achieved in 11 iterations Writing output data file Mn3InC.save init_run : 1.86s CPU 2.06s WALL ( 1 calls) electrons : 38.33s CPU 39.61s WALL ( 1 calls) Called by init_run: wfcinit : 1.22s CPU 1.34s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 33.04s CPU 33.89s WALL ( 11 calls) sum_band : 4.66s CPU 4.73s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.03s WALL ( 12 calls) newd : 0.60s CPU 0.61s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 460 calls) cegterg : 31.67s CPU 32.17s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.28s WALL ( 220 calls) addusdens : 0.18s CPU 0.19s WALL ( 11 calls) Called by *egterg: h_psi : 21.54s CPU 21.92s WALL ( 866 calls) s_psi : 0.70s CPU 0.71s WALL ( 866 calls) g_psi : 0.03s CPU 0.05s WALL ( 626 calls) cdiaghg : 7.12s CPU 7.15s WALL ( 846 calls) cegterg:over : 1.25s CPU 1.18s WALL ( 626 calls) cegterg:upda : 0.88s CPU 0.91s WALL ( 626 calls) cegterg:last : 0.31s CPU 0.35s WALL ( 220 calls) cdiaghg:chol : 0.42s CPU 0.42s WALL ( 846 calls) cdiaghg:inve : 0.26s CPU 0.26s WALL ( 846 calls) cdiaghg:para : 0.48s CPU 0.48s WALL ( 1692 calls) Called by h_psi: h_psi:vloc : 18.70s CPU 19.02s WALL ( 866 calls) h_psi:vnl : 2.76s CPU 2.80s WALL ( 866 calls) add_vuspsi : 1.40s CPU 1.45s WALL ( 866 calls) General routines calbec : 1.79s CPU 1.80s WALL ( 1086 calls) fft : 0.10s CPU 0.09s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 21.09s CPU 21.44s WALL ( 204572 calls) interpolate : 0.04s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 7.10s CPU 7.28s WALL ( 205020 calls) PWSCF : 42.98s CPU 47.15s WALL This run was terminated on: 16:57:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=