Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:41: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 37 10 1068 1029 158 Max 39 38 11 1071 1052 161 Sum 1369 1353 385 38497 37529 5743 bravais-lattice index = 14 lattice parameter (alat) = 7.2868 a.u. unit-cell volume = 386.9079 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 7.286783 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 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 = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 38497 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 37529 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 274, 62) NL pseudopotentials 0.31 Mb ( 137, 150) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1070) G-vector shells 0.00 Mb ( 265) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 274, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.28 Mb ( 150, 2, 62) 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 51.99613, renormalised to 52.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 30.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 5.9 secs total energy = -630.59605751 Ry Harris-Foulkes estimate = -632.67838746 Ry estimated scf accuracy < 2.54288307 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-03, avg # of iterations = 4.0 total cpu time spent up to now is 10.2 secs total energy = -629.66221559 Ry Harris-Foulkes estimate = -634.57546745 Ry estimated scf accuracy < 14.97849537 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-03, avg # of iterations = 3.0 total cpu time spent up to now is 13.4 secs total energy = -632.02695638 Ry Harris-Foulkes estimate = -632.12306610 Ry estimated scf accuracy < 0.28754003 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-04, avg # of iterations = 2.3 total cpu time spent up to now is 16.1 secs total energy = -632.05798261 Ry Harris-Foulkes estimate = -632.06800829 Ry estimated scf accuracy < 0.02863472 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-05, avg # of iterations = 3.0 total cpu time spent up to now is 19.0 secs total energy = -632.06308111 Ry Harris-Foulkes estimate = -632.06356148 Ry estimated scf accuracy < 0.00129450 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-06, avg # of iterations = 4.0 total cpu time spent up to now is 22.3 secs total energy = -632.06353947 Ry Harris-Foulkes estimate = -632.06356658 Ry estimated scf accuracy < 0.00007719 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 3.0 total cpu time spent up to now is 25.2 secs total energy = -632.06355274 Ry Harris-Foulkes estimate = -632.06355358 Ry estimated scf accuracy < 0.00000202 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-09, avg # of iterations = 4.0 total cpu time spent up to now is 28.5 secs total energy = -632.06355349 Ry Harris-Foulkes estimate = -632.06355362 Ry estimated scf accuracy < 0.00000034 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-10, avg # of iterations = 3.1 total cpu time spent up to now is 31.4 secs total energy = -632.06355356 Ry Harris-Foulkes estimate = -632.06355357 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-11, avg # of iterations = 2.5 total cpu time spent up to now is 34.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4697 PWs) bands (ev): -63.8967 -63.8967 -63.8315 -63.8315 -63.8315 -63.8315 -33.6847 -33.6847 -33.6847 -33.6847 -33.5424 -33.5424 -32.5794 -32.5794 -32.4700 -32.4700 -32.4700 -32.4700 -32.3762 -32.3762 -32.3310 -32.3310 -32.3310 -32.3310 1.6546 1.6546 7.3440 7.3440 11.9802 11.9802 11.9802 11.9802 12.0086 12.0086 12.0096 12.0096 12.0096 12.0096 12.0318 12.0318 12.0513 12.0513 12.0513 12.0513 14.4847 14.4847 14.4847 14.4847 14.5261 14.5261 14.8798 14.8798 14.8798 14.8798 15.9101 15.9101 16.0757 16.0757 16.1161 16.1161 16.1161 16.1161 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 0.0025 0.0025 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1429 ( 4701 PWs) bands (ev): -63.8919 -63.8919 -63.8360 -63.8360 -63.8329 -63.8329 -33.6844 -33.6844 -33.6783 -33.6783 -33.5484 -33.5484 -32.5722 -32.5722 -32.4701 -32.4701 -32.4654 -32.4654 -32.3778 -32.3778 -32.3399 -32.3399 -32.3350 -32.3350 1.7979 1.7979 7.4557 7.4557 11.1207 11.1207 11.5958 11.5958 11.6153 11.6153 12.0703 12.0703 12.1881 12.1881 12.2091 12.2091 12.2691 12.2691 12.2857 12.2857 14.4239 14.4239 14.5144 14.5144 14.5544 14.5544 14.7415 14.7415 14.8851 14.8851 15.8091 15.8091 16.0924 16.0924 16.1735 16.1735 16.1933 16.1933 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 0.9850 0.9850 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2857 ( 4693 PWs) bands (ev): -63.8803 -63.8803 -63.8428 -63.8428 -63.8357 -63.8357 -33.6836 -33.6836 -33.6606 -33.6606 -33.5651 -33.5651 -32.5540 -32.5540 -32.4687 -32.4687 -32.4530 -32.4530 -32.3832 -32.3832 -32.3628 -32.3628 -32.3441 -32.3441 2.1647 2.1647 7.6426 7.6426 10.1378 10.1378 11.2433 11.2433 11.2635 11.2635 11.7627 11.7627 12.2108 12.2108 12.3477 12.3477 12.3624 12.3624 12.6316 12.6316 14.2520 14.2520 14.3054 14.3054 14.5849 14.5849 14.6150 14.6150 14.8939 14.8939 15.4906 15.4906 16.0849 16.0849 16.3966 16.3966 16.4162 16.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4286 ( 4680 PWs) bands (ev): -63.8732 -63.8732 -63.8504 -63.8504 -63.8307 -63.8307 -33.6829 -33.6829 -33.6393 -33.6393 -33.5857 -33.5857 -32.5369 -32.5369 -32.4643 -32.4643 -32.4386 -32.4386 -32.3922 -32.3922 -32.3870 -32.3870 -32.3509 -32.3509 2.5208 2.5208 7.5381 7.5381 10.0974 10.0974 10.8877 10.8877 11.0450 11.0450 11.0668 11.0668 12.3483 12.3483 12.3506 12.3506 12.3624 12.3624 13.1001 13.1001 14.0853 14.0853 14.0861 14.0861 14.5987 14.5987 14.6352 14.6352 14.8402 14.8402 15.1772 15.1772 16.1009 16.1009 16.6139 16.6139 16.6338 16.6338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0444 0.0444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 4677 PWs) bands (ev): -63.8853 -63.8853 -63.8359 -63.8359 -63.8325 -63.8325 -33.6815 -33.6815 -33.6750 -33.6750 -33.5543 -33.5543 -32.5656 -32.5656 -32.4692 -32.4692 -32.4620 -32.4620 -32.3787 -32.3787 -32.3506 -32.3506 -32.3356 -32.3356 1.9412 1.9412 7.5750 7.5750 10.8138 10.8138 11.1949 11.1949 11.3805 11.3805 12.0518 12.0518 12.2032 12.2032 12.2189 12.2189 12.3347 12.3347 12.5312 12.5312 14.3161 14.3161 14.4845 14.4845 14.6066 14.6066 14.6633 14.6633 14.9450 14.9450 15.6900 15.6900 15.9619 15.9619 16.2973 16.2973 16.4016 16.4016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2857 ( 4688 PWs) bands (ev): -63.8787 -63.8787 -63.8439 -63.8439 -63.8346 -63.8346 -33.6797 -33.6797 -33.6599 -33.6599 -33.5706 -33.5706 -32.5494 -32.5494 -32.4677 -32.4677 -32.4517 -32.4517 -32.3851 -32.3851 -32.3683 -32.3683 -32.3437 -32.3437 2.3068 2.3068 7.7783 7.7783 9.9683 9.9683 10.8491 10.8491 11.0603 11.0603 11.7389 11.7389 12.2397 12.2397 12.3686 12.3686 12.4161 12.4161 12.8094 12.8094 14.1161 14.1161 14.2672 14.2672 14.5592 14.5592 14.6924 14.6924 14.9086 14.9086 15.4008 15.4008 15.8435 15.8435 16.4609 16.4609 16.7157 16.7157 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 0.9996 0.9996 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 4671 PWs) bands (ev): -63.8671 -63.8671 -63.8489 -63.8489 -63.8355 -63.8355 -33.6791 -33.6791 -33.6401 -33.6401 -33.5904 -33.5904 -32.5342 -32.5342 -32.4633 -32.4633 -32.4416 -32.4416 -32.4017 -32.4017 -32.3752 -32.3752 -32.3528 -32.3528 2.6639 2.6639 7.6659 7.6659 9.9324 9.9324 10.5341 10.5341 10.8717 10.8717 11.0654 11.0654 12.3109 12.3109 12.3634 12.3634 12.5969 12.5969 13.1703 13.1703 13.9373 13.9373 14.0740 14.0740 14.6610 14.6610 14.7379 14.7379 14.7747 14.7747 15.1733 15.1733 15.7856 15.7856 16.6390 16.6390 16.9614 16.9614 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 0.9884 0.9884 0.8514 0.8514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 4679 PWs) bands (ev): -63.8708 -63.8708 -63.8477 -63.8477 -63.8360 -63.8360 -33.6720 -33.6720 -33.6547 -33.6547 -33.5853 -33.5853 -32.5379 -32.5379 -32.4661 -32.4661 -32.4481 -32.4481 -32.3950 -32.3950 -32.3736 -32.3736 -32.3460 -32.3460 2.6723 2.6723 8.0743 8.0743 9.3590 9.3590 10.3259 10.3259 10.7540 10.7540 11.7196 11.7196 11.9938 11.9938 12.3809 12.3809 12.7476 12.7476 13.1014 13.1014 13.9033 13.9033 14.0959 14.0959 14.5994 14.5994 14.8291 14.8291 15.0030 15.0030 15.1106 15.1106 15.5571 15.5571 16.4696 16.4696 17.1307 17.1307 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 0.0954 0.0954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 4677 PWs) bands (ev): -63.8634 -63.8634 -63.8501 -63.8501 -63.8403 -63.8403 -33.6688 -33.6688 -33.6413 -33.6413 -33.6034 -33.6034 -32.5273 -32.5273 -32.4631 -32.4631 -32.4473 -32.4473 -32.4058 -32.4058 -32.3733 -32.3733 -32.3503 -32.3503 3.0314 3.0314 8.0051 8.0051 9.1994 9.1994 9.9962 9.9962 10.5694 10.5694 11.3391 11.3391 12.0639 12.0639 12.3795 12.3795 13.0250 13.0250 13.4099 13.4099 13.7052 13.7052 13.9174 13.9174 14.5617 14.5617 14.9117 14.9117 14.9361 14.9361 15.0456 15.0456 15.3672 15.3672 16.5374 16.5374 17.2050 17.2050 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 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 = 0.0000 0.4286 0.4286 ( 4668 PWs) bands (ev): -63.8551 -63.8551 -63.8505 -63.8505 -63.8459 -63.8459 -33.6576 -33.6576 -33.6393 -33.6393 -33.6196 -33.6196 -32.5208 -32.5208 -32.4633 -32.4633 -32.4531 -32.4531 -32.4019 -32.4019 -32.3824 -32.3824 -32.3440 -32.3440 3.3951 3.3951 8.3468 8.3468 8.4845 8.4845 9.6400 9.6400 10.3846 10.3846 11.6820 11.6820 11.7939 11.7939 12.3951 12.3951 13.3758 13.3758 13.5608 13.5608 13.6622 13.6622 13.8127 13.8127 14.5174 14.5174 14.6243 14.6243 15.0243 15.0243 15.0694 15.0694 15.1572 15.1572 16.4891 16.4891 16.6510 16.6510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 4671 PWs) bands (ev): -63.8831 -63.8831 -63.8343 -63.8343 -63.8343 -63.8343 -33.6786 -33.6786 -33.6722 -33.6722 -33.5601 -33.5601 -32.5600 -32.5600 -32.4686 -32.4686 -32.4585 -32.4585 -32.3804 -32.3804 -32.3597 -32.3597 -32.3355 -32.3355 2.0843 2.0843 7.6981 7.6981 10.7081 10.7081 10.7323 10.7323 11.1332 11.1332 12.1066 12.1066 12.1188 12.1188 12.2814 12.2814 12.5169 12.5169 12.5284 12.5284 14.3172 14.3172 14.5111 14.5111 14.5232 14.5232 14.7432 14.7432 14.7690 14.7690 15.4869 15.4869 16.0107 16.0107 16.4698 16.4698 16.4850 16.4850 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 0.9831 0.9831 0.8969 0.8969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2857 ( 4693 PWs) bands (ev): -63.8758 -63.8758 -63.8437 -63.8437 -63.8391 -63.8391 -33.6769 -33.6769 -33.6589 -33.6589 -33.5758 -33.5758 -32.5463 -32.5463 -32.4669 -32.4669 -32.4496 -32.4496 -32.3926 -32.3926 -32.3687 -32.3687 -32.3417 -32.3417 2.4492 2.4492 7.9120 7.9120 9.8519 9.8519 10.5117 10.5117 10.7968 10.7968 11.7734 11.7734 12.2624 12.2624 12.2810 12.2810 12.6096 12.6096 12.8515 12.8515 14.1369 14.1369 14.2955 14.2955 14.5365 14.5365 14.7344 14.7344 14.7805 14.7805 15.1930 15.1930 15.8984 15.8984 16.4162 16.4162 16.8839 16.8839 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 0.9910 0.9910 0.7896 0.7896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 4678 PWs) bands (ev): -63.8662 -63.8662 -63.8495 -63.8495 -63.8381 -63.8381 -33.6763 -33.6763 -33.6406 -33.6406 -33.5949 -33.5949 -32.5336 -32.5336 -32.4613 -32.4613 -32.4435 -32.4435 -32.4098 -32.4098 -32.3671 -32.3671 -32.3521 -32.3521 2.8070 2.8070 7.7814 7.7814 9.8325 9.8325 10.3616 10.3616 10.4118 10.4118 11.1968 11.1968 12.2733 12.2733 12.3962 12.3962 12.7791 12.7791 13.2107 13.2107 13.9263 13.9263 14.0846 14.0846 14.4966 14.4966 14.7272 14.7272 14.8712 14.8712 15.0537 15.0537 15.7666 15.7666 16.4270 16.4270 17.3153 17.3153 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 0.9947 0.9947 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 4674 PWs) bands (ev): -63.8696 -63.8696 -63.8436 -63.8436 -63.8396 -63.8396 -33.6714 -33.6714 -33.6532 -33.6532 -33.5898 -33.5898 -32.5385 -32.5385 -32.4648 -32.4648 -32.4449 -32.4449 -32.4084 -32.4084 -32.3663 -32.3663 -32.3418 -32.3418 2.8154 2.8154 8.2004 8.2004 9.3191 9.3191 10.0222 10.0222 10.4555 10.4555 11.7923 11.7923 12.0456 12.0456 12.3657 12.3657 12.9109 12.9109 13.0843 13.0843 14.0600 14.0600 14.1340 14.1340 14.5127 14.5127 14.8034 14.8034 14.8263 14.8263 14.8705 14.8705 15.7993 15.7993 16.4898 16.4898 16.9202 16.9202 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 0.4108 0.4108 0.1144 0.1144 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 4670 PWs) bands (ev): -63.8614 -63.8614 -63.8495 -63.8495 -63.8412 -63.8412 -33.6691 -33.6691 -33.6411 -33.6411 -33.6067 -33.6067 -32.5315 -32.5315 -32.4595 -32.4595 -32.4480 -32.4480 -32.4173 -32.4173 -32.3614 -32.3614 -32.3465 -32.3465 3.1765 3.1765 8.0803 8.0803 9.1803 9.1803 9.8432 9.8432 10.1602 10.1602 11.4662 11.4662 12.0863 12.0863 12.4498 12.4498 13.1634 13.1634 13.3867 13.3867 13.8522 13.8522 13.9580 13.9580 14.3573 14.3573 14.7012 14.7012 14.9045 14.9045 15.0058 15.0058 15.6036 15.6036 16.4026 16.4026 17.1094 17.1094 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 0.9992 0.9992 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 4655 PWs) bands (ev): -63.8537 -63.8537 -63.8482 -63.8482 -63.8463 -63.8463 -33.6620 -33.6620 -33.6378 -33.6378 -33.6209 -33.6209 -32.5290 -32.5290 -32.4609 -32.4609 -32.4523 -32.4523 -32.4169 -32.4169 -32.3620 -32.3620 -32.3401 -32.3401 3.5444 3.5444 8.3612 8.3612 8.4608 8.4608 9.5889 9.5889 10.0066 10.0066 11.7786 11.7786 11.8939 11.8939 12.4889 12.4889 13.4724 13.4724 13.5621 13.5621 13.7858 13.7858 13.8512 13.8512 14.3144 14.3144 14.3448 14.3448 15.0173 15.0173 15.1302 15.1302 15.3576 15.3576 16.4298 16.4298 16.5649 16.5649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 4674 PWs) bands (ev): -63.8632 -63.8632 -63.8451 -63.8451 -63.8451 -63.8451 -33.6704 -33.6704 -33.6482 -33.6482 -33.6015 -33.6015 -32.5388 -32.5388 -32.4645 -32.4645 -32.4371 -32.4371 -32.4270 -32.4270 -32.3569 -32.3569 -32.3364 -32.3364 3.1850 3.1850 8.4894 8.4894 9.2118 9.2118 9.2279 9.2279 10.0511 10.0511 11.8219 11.8219 12.2692 12.2692 12.2836 12.2836 13.1891 13.1891 13.2015 13.2015 14.1463 14.1463 14.1753 14.1753 14.2569 14.2569 14.4661 14.4661 14.8319 14.8319 14.8386 14.8386 15.9441 15.9441 16.5916 16.5916 16.6040 16.6040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0787 0.0787 0.0496 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 4661 PWs) bands (ev): -63.8576 -63.8576 -63.8488 -63.8488 -63.8432 -63.8432 -33.6698 -33.6698 -33.6396 -33.6396 -33.6150 -33.6150 -32.5382 -32.5382 -32.4657 -32.4657 -32.4417 -32.4417 -32.4270 -32.4270 -32.3474 -32.3474 -32.3372 -32.3372 3.5540 3.5540 8.2526 8.2526 9.1287 9.1287 9.1439 9.1439 9.7082 9.7082 11.7591 11.7591 12.1657 12.1657 12.5696 12.5696 13.4124 13.4124 13.4734 13.4734 13.9392 13.9392 14.0145 14.0145 14.0833 14.0833 14.3119 14.3119 14.9280 14.9280 14.9968 14.9968 15.8191 15.8191 16.2296 16.2296 16.8139 16.8139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 4675 PWs) bands (ev): -63.8552 -63.8552 -63.8512 -63.8512 -63.8483 -63.8483 -33.6705 -33.6705 -33.6355 -33.6355 -33.6246 -33.6246 -32.5421 -32.5421 -32.4750 -32.4750 -32.4385 -32.4385 -32.4265 -32.4265 -32.3392 -32.3392 -32.3308 -32.3308 3.9357 3.9357 8.3740 8.3740 8.3954 8.3954 9.1147 9.1147 9.5184 9.5184 12.0686 12.0686 12.2411 12.2411 12.6826 12.6826 13.5930 13.5930 13.6192 13.6192 13.8412 13.8412 13.8788 13.8788 14.0003 14.0003 14.0292 14.0292 14.9751 14.9751 15.0419 15.0419 15.7178 15.7178 16.2137 16.2137 16.3077 16.3077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 4692 PWs) bands (ev): -63.8546 -63.8546 -63.8533 -63.8533 -63.8533 -63.8533 -33.6767 -33.6767 -33.6331 -33.6331 -33.6287 -33.6287 -32.5499 -32.5499 -32.4864 -32.4864 -32.4304 -32.4304 -32.4288 -32.4288 -32.3261 -32.3261 -32.3234 -32.3234 4.3419 4.3419 8.3308 8.3308 8.3386 8.3386 8.3925 8.3925 9.4629 9.4629 12.5026 12.5026 12.7748 12.7748 12.7920 12.7920 13.6342 13.6342 13.6625 13.6625 13.7093 13.7093 13.7158 13.7158 13.8072 13.8072 13.8608 13.8608 14.9559 14.9559 14.9587 14.9587 15.8906 15.8906 15.9665 15.9665 15.9803 15.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.7985 ev ! total energy = -632.06355357 Ry Harris-Foulkes estimate = -632.06355357 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -342.09215642 Ry hartree contribution = 194.86699574 Ry xc contribution = -75.38777150 Ry ewald contribution = -409.45023894 Ry smearing contrib. (-TS) = -0.00038245 Ry convergence has been achieved in 10 iterations Writing output data file Mn3AlC.save init_run : 1.08s CPU 1.28s WALL ( 1 calls) electrons : 30.26s CPU 31.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.91s CPU 0.99s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 26.20s CPU 27.24s WALL ( 10 calls) sum_band : 3.48s CPU 3.54s 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 : 0.54s CPU 0.55s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 420 calls) cegterg : 25.03s CPU 25.39s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.27s CPU 0.26s WALL ( 200 calls) addusdens : 0.15s CPU 0.15s WALL ( 10 calls) Called by *egterg: h_psi : 16.93s CPU 17.27s WALL ( 853 calls) s_psi : 0.56s CPU 0.57s WALL ( 853 calls) g_psi : 0.04s CPU 0.04s WALL ( 633 calls) cdiaghg : 6.07s CPU 5.98s WALL ( 833 calls) cegterg:over : 0.81s CPU 0.83s WALL ( 633 calls) cegterg:upda : 0.62s CPU 0.68s WALL ( 633 calls) cegterg:last : 0.22s CPU 0.22s WALL ( 200 calls) cdiaghg:chol : 0.28s CPU 0.35s WALL ( 833 calls) cdiaghg:inve : 0.24s CPU 0.22s WALL ( 833 calls) cdiaghg:para : 0.42s CPU 0.37s WALL ( 1666 calls) Called by h_psi: h_psi:vloc : 14.54s CPU 14.99s WALL ( 853 calls) h_psi:vnl : 2.35s CPU 2.23s WALL ( 853 calls) add_vuspsi : 1.24s CPU 1.19s WALL ( 853 calls) General routines calbec : 1.43s CPU 1.35s WALL ( 1053 calls) fft : 0.07s CPU 0.07s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 16.17s CPU 16.72s WALL ( 165080 calls) interpolate : 0.04s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 5.33s CPU 5.60s WALL ( 165489 calls) PWSCF : 33.69s CPU 37.94s WALL This run was terminated on: 16:41:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=