Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:55: 7 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 39 38 11 1099 1060 167 Max 40 39 13 1102 1074 169 Sum 1405 1369 405 39607 38497 6043 bravais-lattice index = 14 lattice parameter (alat) = 7.3624 a.u. unit-cell volume = 399.0739 (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)= 7.362372 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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) Ga 13.00 69.72300 Ga( 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: 39607 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 38497 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 272, 74) NL pseudopotentials 0.31 Mb ( 136, 150) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1101) G-vector shells 0.00 Mb ( 275) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.23 Mb ( 272, 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= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 61.99568, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 31.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 7.3 secs total energy = -796.58509441 Ry Harris-Foulkes estimate = -798.59916791 Ry estimated scf accuracy < 2.45980418 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-03, avg # of iterations = 3.5 total cpu time spent up to now is 12.0 secs total energy = -795.74421159 Ry Harris-Foulkes estimate = -800.35462104 Ry estimated scf accuracy < 13.89141493 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-03, avg # of iterations = 3.1 total cpu time spent up to now is 16.0 secs total energy = -797.94457451 Ry Harris-Foulkes estimate = -798.07380668 Ry estimated scf accuracy < 0.37234641 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 2.5 total cpu time spent up to now is 19.3 secs total energy = -797.98996095 Ry Harris-Foulkes estimate = -797.99990036 Ry estimated scf accuracy < 0.02858967 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-05, avg # of iterations = 3.2 total cpu time spent up to now is 22.8 secs total energy = -797.99470443 Ry Harris-Foulkes estimate = -797.99553415 Ry estimated scf accuracy < 0.00207476 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-06, avg # of iterations = 3.6 total cpu time spent up to now is 26.5 secs total energy = -797.99521915 Ry Harris-Foulkes estimate = -797.99526006 Ry estimated scf accuracy < 0.00011302 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 2.8 total cpu time spent up to now is 29.9 secs total energy = -797.99524270 Ry Harris-Foulkes estimate = -797.99524405 Ry estimated scf accuracy < 0.00000499 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-09, avg # of iterations = 2.7 total cpu time spent up to now is 33.4 secs total energy = -797.99524313 Ry Harris-Foulkes estimate = -797.99524347 Ry estimated scf accuracy < 0.00000110 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 3.0 total cpu time spent up to now is 36.9 secs total energy = -797.99524331 Ry Harris-Foulkes estimate = -797.99524332 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 3.7 total cpu time spent up to now is 41.5 secs total energy = -797.99524332 Ry Harris-Foulkes estimate = -797.99524332 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 2.0 total cpu time spent up to now is 44.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -63.3210 -63.3210 -63.2571 -63.2571 -63.2571 -63.2571 -33.1053 -33.1053 -33.1053 -33.1053 -32.9787 -32.9787 -31.9898 -31.9898 -31.8933 -31.8933 -31.8933 -31.8933 -31.8091 -31.8091 -31.7679 -31.7679 -31.7679 -31.7679 0.6688 0.6688 0.6688 0.6688 1.1219 1.1219 1.1219 1.1219 1.1340 1.1340 2.3723 2.3723 7.3362 7.3362 12.5680 12.5680 12.5680 12.5680 12.6019 12.6019 12.7763 12.7763 12.7763 12.7763 12.7782 12.7782 12.9867 12.9867 12.9867 12.9867 15.1824 15.1824 15.1824 15.1824 15.2231 15.2231 15.4323 15.4323 15.4323 15.4323 16.4220 16.4220 16.6190 16.6190 16.6595 16.6595 16.6595 16.6595 18.2952 18.2952 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 0.1963 0.1963 0.1963 0.1963 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 ( 4833 PWs) bands (ev): -63.3146 -63.3146 -63.2660 -63.2660 -63.2651 -63.2651 -33.1051 -33.1051 -33.0977 -33.0977 -32.9861 -32.9861 -31.9813 -31.9813 -31.8931 -31.8931 -31.8877 -31.8877 -31.8110 -31.8110 -31.7786 -31.7786 -31.7728 -31.7728 0.6702 0.6702 0.6731 0.6731 1.1238 1.1238 1.1283 1.1283 1.1347 1.1347 2.5614 2.5614 7.4604 7.4604 11.5965 11.5965 12.2179 12.2179 12.2344 12.2344 12.8280 12.8280 12.9652 12.9652 12.9666 12.9666 12.9757 12.9757 13.1607 13.1607 15.1066 15.1066 15.1269 15.1269 15.2038 15.2038 15.2149 15.2149 15.4366 15.4366 16.2662 16.2662 16.6134 16.6134 16.7170 16.7170 16.7375 16.7375 18.1176 18.1176 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 0.1512 0.1512 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 ( 4837 PWs) bands (ev): -63.3054 -63.3054 -63.2772 -63.2772 -63.2637 -63.2637 -33.1043 -33.1043 -33.0776 -33.0776 -33.0054 -33.0054 -31.9614 -31.9614 -31.8906 -31.8906 -31.8732 -31.8732 -31.8178 -31.8178 -31.8047 -31.8047 -31.7824 -31.7824 0.6731 0.6731 0.6816 0.6816 1.1275 1.1275 1.1363 1.1363 1.1414 1.1414 3.0127 3.0127 7.6143 7.6143 10.6304 10.6304 11.8679 11.8679 11.8842 11.8842 12.1146 12.1146 12.9552 12.9552 12.9834 12.9834 12.9873 12.9873 13.6563 13.6563 14.7107 14.7107 14.9353 14.9353 15.1586 15.1586 15.1958 15.1958 15.4450 15.4450 15.9073 15.9073 16.6132 16.6132 16.9696 16.9696 16.9902 16.9902 18.3870 18.3870 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 0.0872 0.0872 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 ( 4828 PWs) bands (ev): -63.2917 -63.2917 -63.2811 -63.2811 -63.2703 -63.2703 -33.1041 -33.1041 -33.0611 -33.0611 -33.0213 -33.0213 -31.9500 -31.9500 -31.8861 -31.8861 -31.8625 -31.8625 -31.8252 -31.8252 -31.8221 -31.8221 -31.7867 -31.7867 0.6745 0.6745 0.6857 0.6857 1.1294 1.1294 1.1371 1.1371 1.1481 1.1481 3.2922 3.2922 7.5371 7.5371 10.9484 10.9484 10.9877 10.9877 11.7364 11.7364 11.7539 11.7539 12.9313 12.9313 12.9382 12.9382 13.0471 13.0471 14.0170 14.0170 14.6537 14.6537 14.8402 14.8402 15.1865 15.1865 15.2256 15.2256 15.3723 15.3723 15.6995 15.6995 16.5883 16.5883 17.1332 17.1332 17.1550 17.1550 18.4943 18.4943 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 0.9525 0.9525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 4831 PWs) bands (ev): -63.3096 -63.3096 -63.2692 -63.2692 -63.2659 -63.2659 -33.1015 -33.1015 -33.0941 -33.0941 -32.9931 -32.9931 -31.9738 -31.9738 -31.8922 -31.8922 -31.8837 -31.8837 -31.8121 -31.8121 -31.7909 -31.7909 -31.7736 -31.7736 0.6724 0.6724 0.6756 0.6756 1.1270 1.1270 1.1320 1.1320 1.1350 1.1350 2.7522 2.7522 7.6010 7.6010 11.2192 11.2192 11.7335 11.7335 11.9599 11.9599 12.7137 12.7137 12.9837 12.9837 12.9888 12.9888 13.0271 13.0271 13.3867 13.3867 14.9124 14.9124 15.0208 15.0208 15.1176 15.1176 15.2851 15.2851 15.5601 15.5601 16.1112 16.1112 16.4298 16.4298 16.8281 16.8281 17.0079 17.0079 17.7019 17.7019 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 0.9999 0.9999 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 ( 4832 PWs) bands (ev): -63.3007 -63.3007 -63.2779 -63.2779 -63.2660 -63.2660 -33.0996 -33.0996 -33.0773 -33.0773 -33.0116 -33.0116 -31.9569 -31.9569 -31.8896 -31.8896 -31.8729 -31.8729 -31.8227 -31.8227 -31.8052 -31.8052 -31.7827 -31.7827 0.6752 0.6752 0.6818 0.6818 1.1304 1.1304 1.1348 1.1348 1.1435 1.1435 3.2035 3.2035 7.7951 7.7951 10.3913 10.3913 11.3176 11.3176 11.6244 11.6244 12.1082 12.1082 12.9022 12.9022 12.9792 12.9792 13.2488 13.2488 13.7490 13.7490 14.6811 14.6811 14.7270 14.7270 15.1642 15.1642 15.3555 15.3555 15.4748 15.4748 15.8381 15.8381 16.2825 16.2825 17.0046 17.0046 17.3624 17.3624 17.8206 17.8206 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 0.9856 0.9856 0.0106 0.0106 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 ( 4834 PWs) bands (ev): -63.2987 -63.2987 -63.2818 -63.2818 -63.2647 -63.2647 -33.0992 -33.0992 -33.0622 -33.0622 -33.0271 -33.0271 -31.9470 -31.9470 -31.8853 -31.8853 -31.8671 -31.8671 -31.8359 -31.8359 -31.8067 -31.8067 -31.7897 -31.7897 0.6765 0.6765 0.6849 0.6849 1.1320 1.1320 1.1349 1.1349 1.1495 1.1495 3.4831 3.4831 7.7307 7.7307 10.6244 10.6244 10.6946 10.6946 11.4929 11.4929 11.6436 11.6436 12.9155 12.9155 12.9561 12.9561 13.3577 13.3577 14.0292 14.0292 14.5694 14.5694 14.6083 14.6083 15.1988 15.1988 15.3486 15.3486 15.3861 15.3861 15.6725 15.6725 16.2433 16.2433 17.1480 17.1480 17.5413 17.5413 17.9381 17.9381 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 0.9914 0.9914 0.8790 0.8790 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 ( 4817 PWs) bands (ev): -63.2937 -63.2937 -63.2770 -63.2770 -63.2692 -63.2692 -33.0899 -33.0899 -33.0733 -33.0733 -33.0278 -33.0278 -31.9465 -31.9465 -31.8882 -31.8882 -31.8724 -31.8724 -31.8318 -31.8318 -31.8074 -31.8074 -31.7833 -31.7833 0.6789 0.6789 0.6823 0.6823 1.1290 1.1290 1.1372 1.1372 1.1507 1.1507 3.6540 3.6540 8.1950 8.1950 9.6728 9.6728 10.5320 10.5320 11.2888 11.2888 12.1758 12.1758 12.5778 12.5778 12.9842 12.9842 13.6908 13.6908 14.0030 14.0030 14.4255 14.4255 14.5497 14.5497 15.3108 15.3108 15.4667 15.4667 15.5032 15.5032 15.6630 15.6630 15.9260 15.9260 16.9627 16.9627 17.3730 17.3730 17.8386 17.8386 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 0.9995 0.9995 0.0190 0.0190 0.0013 0.0013 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 ( 4816 PWs) bands (ev): -63.2911 -63.2911 -63.2799 -63.2799 -63.2686 -63.2686 -33.0867 -33.0867 -33.0639 -33.0639 -33.0418 -33.0418 -31.9405 -31.9405 -31.8858 -31.8858 -31.8752 -31.8752 -31.8352 -31.8352 -31.8090 -31.8090 -31.7838 -31.7838 0.6802 0.6802 0.6830 0.6830 1.1274 1.1274 1.1386 1.1386 1.1554 1.1554 3.9331 3.9331 8.2805 8.2805 9.6447 9.6447 9.9198 9.9198 11.1571 11.1571 12.0468 12.0468 12.5863 12.5863 12.9807 12.9807 13.9021 13.9021 14.2250 14.2250 14.2998 14.2998 14.4339 14.4339 15.1507 15.1507 15.4680 15.4680 15.5653 15.5653 15.6893 15.6893 15.7589 15.7589 17.0158 17.0158 17.2059 17.2059 18.0535 18.0535 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 0.0173 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 4812 PWs) bands (ev): -63.2797 -63.2797 -63.2797 -63.2797 -63.2796 -63.2796 -33.0763 -33.0763 -33.0620 -33.0620 -33.0559 -33.0559 -31.9369 -31.9369 -31.8860 -31.8860 -31.8800 -31.8800 -31.8276 -31.8276 -31.8196 -31.8196 -31.7784 -31.7784 0.6819 0.6819 0.6820 0.6820 1.1246 1.1246 1.1405 1.1405 1.1595 1.1595 4.2118 4.2118 9.0711 9.0711 9.0753 9.0753 9.0788 9.0788 11.0243 11.0243 12.3583 12.3583 12.3786 12.3786 12.9822 12.9822 14.1718 14.1718 14.2067 14.2067 14.3527 14.3527 14.4140 14.4140 15.1297 15.1297 15.2264 15.2264 15.4881 15.4881 15.6067 15.6067 15.8059 15.8059 16.9391 16.9391 16.9829 16.9829 18.2702 18.2702 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 0.0040 0.0040 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 0.1667 ( 4836 PWs) bands (ev): -63.3062 -63.3062 -63.2701 -63.2701 -63.2701 -63.2701 -33.0982 -33.0982 -33.0912 -33.0912 -32.9999 -32.9999 -31.9681 -31.9681 -31.8916 -31.8916 -31.8794 -31.8794 -31.8160 -31.8160 -31.7991 -31.7991 -31.7731 -31.7731 0.6740 0.6740 0.6775 0.6775 1.1297 1.1297 1.1346 1.1346 1.1351 1.1351 2.9425 2.9425 7.7488 7.7488 11.1240 11.1240 11.1426 11.1426 11.6460 11.6460 12.7613 12.7613 12.8818 12.8818 12.8829 12.8829 13.3488 13.3488 13.3565 13.3565 14.9074 14.9074 15.0507 15.0507 15.0734 15.0734 15.3526 15.3526 15.3815 15.3815 15.8249 15.8249 16.5082 16.5082 17.0250 17.0250 17.0452 17.0452 17.5018 17.5018 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 0.9884 0.9884 0.9108 0.9108 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 ( 4832 PWs) bands (ev): -63.2992 -63.2992 -63.2762 -63.2762 -63.2694 -63.2694 -33.0964 -33.0964 -33.0767 -33.0767 -33.0174 -33.0174 -31.9552 -31.9552 -31.8883 -31.8883 -31.8708 -31.8708 -31.8338 -31.8338 -31.8011 -31.8011 -31.7798 -31.7798 0.6765 0.6765 0.6819 0.6819 1.1307 1.1307 1.1358 1.1358 1.1445 1.1445 3.3927 3.3927 7.9678 7.9678 10.2531 10.2531 10.9615 10.9615 11.1724 11.1724 12.1966 12.1966 12.8680 12.8680 12.9767 12.9767 13.4786 13.4786 13.7542 13.7542 14.7051 14.7051 14.8056 14.8056 15.1055 15.1055 15.3175 15.3175 15.4427 15.4427 15.5819 15.5819 16.3727 16.3727 16.8670 16.8670 17.5650 17.5650 17.7822 17.7822 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 0.9991 0.9991 0.1017 0.1017 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 ( 4832 PWs) bands (ev): -63.2963 -63.2963 -63.2816 -63.2816 -63.2668 -63.2668 -33.0961 -33.0961 -33.0630 -33.0630 -33.0320 -33.0320 -31.9479 -31.9479 -31.8817 -31.8817 -31.8712 -31.8712 -31.8441 -31.8441 -31.7957 -31.7957 -31.7893 -31.7893 0.6776 0.6776 0.6841 0.6841 1.1305 1.1305 1.1367 1.1367 1.1499 1.1499 3.6720 3.6720 7.9079 7.9079 10.3619 10.3619 10.6148 10.6148 10.8804 10.8804 11.8166 11.8166 12.8456 12.8456 13.0407 13.0407 13.6012 13.6012 14.0298 14.0298 14.5900 14.5900 14.6530 14.6530 14.9743 14.9743 15.3605 15.3605 15.4869 15.4869 15.5183 15.5183 16.2492 16.2492 16.8642 16.8642 17.9904 17.9904 18.0281 18.0281 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 0.9795 0.9795 0.0044 0.0044 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 4816 PWs) bands (ev): -63.2927 -63.2927 -63.2763 -63.2763 -63.2709 -63.2709 -33.0903 -33.0903 -33.0719 -33.0719 -33.0321 -33.0321 -31.9510 -31.9510 -31.8861 -31.8861 -31.8694 -31.8694 -31.8468 -31.8468 -31.7955 -31.7955 -31.7780 -31.7780 0.6787 0.6787 0.6822 0.6822 1.1269 1.1269 1.1398 1.1398 1.1498 1.1498 3.8417 3.8417 8.3439 8.3439 9.6555 9.6555 10.2945 10.2945 10.7712 10.7712 12.2983 12.2983 12.6555 12.6555 13.0268 13.0268 13.8332 13.8332 13.9511 13.9511 14.6073 14.6073 14.6701 14.6701 15.0934 15.0934 15.1488 15.1488 15.4917 15.4917 15.5500 15.5500 16.2288 16.2288 16.9306 16.9306 17.1950 17.1950 18.1040 18.1040 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 4814 PWs) bands (ev): -63.2874 -63.2874 -63.2798 -63.2798 -63.2721 -63.2721 -33.0883 -33.0883 -33.0637 -33.0637 -33.0445 -33.0445 -31.9485 -31.9485 -31.8828 -31.8828 -31.8754 -31.8754 -31.8479 -31.8479 -31.7918 -31.7918 -31.7793 -31.7793 0.6797 0.6797 0.6822 0.6822 1.1247 1.1247 1.1413 1.1413 1.1537 1.1537 4.1212 4.1212 8.4006 8.4006 9.6386 9.6386 9.7803 9.7803 10.6320 10.6320 12.1960 12.1960 12.6437 12.6437 13.0772 13.0772 14.0203 14.0203 14.1568 14.1568 14.4988 14.4988 14.5463 14.5463 14.8812 14.8812 15.1386 15.1386 15.5552 15.5552 15.6745 15.6745 16.0642 16.0642 16.8442 16.8442 17.2139 17.2139 18.3004 18.3004 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 4768 PWs) bands (ev): -63.2751 -63.2751 -63.2751 -63.2751 -63.2750 -63.2750 -33.0829 -33.0829 -33.0596 -33.0596 -33.0564 -33.0564 -31.9483 -31.9483 -31.8879 -31.8879 -31.8747 -31.8747 -31.8464 -31.8464 -31.7923 -31.7923 -31.7736 -31.7736 0.6808 0.6808 0.6810 0.6810 1.1216 1.1216 1.1429 1.1429 1.1570 1.1570 4.4016 4.4016 9.0701 9.0701 9.0781 9.0781 9.0930 9.0930 10.5601 10.5601 12.4908 12.4908 12.5105 12.5105 13.0880 13.0880 14.2283 14.2283 14.2663 14.2663 14.4827 14.4827 14.5376 14.5376 14.7912 14.7912 14.9531 14.9531 15.6096 15.6096 15.7898 15.7898 15.8950 15.8950 16.8680 16.8680 16.9099 16.9099 18.3241 18.3241 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 0.3333 ( 4821 PWs) bands (ev): -63.2911 -63.2911 -63.2753 -63.2753 -63.2753 -63.2753 -33.0911 -33.0911 -33.0674 -33.0674 -33.0428 -33.0428 -31.9573 -31.9573 -31.8918 -31.8918 -31.8609 -31.8609 -31.8589 -31.8589 -31.7822 -31.7822 -31.7700 -31.7700 0.6783 0.6783 0.6813 0.6813 1.1213 1.1213 1.1453 1.1453 1.1500 1.1500 4.2904 4.2904 8.6793 8.6793 9.5964 9.5964 9.6093 9.6093 10.0496 10.0496 12.4673 12.4673 12.9732 12.9732 12.9904 12.9904 14.0660 14.0660 14.0667 14.0667 14.6676 14.6676 14.6972 14.6972 14.7646 14.7646 14.8589 14.8589 15.5226 15.5226 15.5229 15.5229 16.4383 16.4383 16.8822 16.8822 16.9038 16.9038 17.6790 17.6790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 4818 PWs) bands (ev): -63.2866 -63.2866 -63.2805 -63.2805 -63.2744 -63.2744 -33.0915 -33.0915 -33.0621 -33.0621 -33.0511 -33.0511 -31.9595 -31.9595 -31.8970 -31.8970 -31.8636 -31.8636 -31.8546 -31.8546 -31.7745 -31.7745 -31.7691 -31.7691 0.6785 0.6785 0.6802 0.6802 1.1182 1.1182 1.1467 1.1467 1.1521 1.1521 4.5740 4.5740 8.7054 8.7054 9.4634 9.4634 9.5680 9.5680 9.6298 9.6298 12.6194 12.6194 12.8145 12.8145 13.2599 13.2599 14.1968 14.1968 14.2316 14.2316 14.4965 14.4965 14.6233 14.6233 14.6698 14.6698 14.7065 14.7065 15.6048 15.6048 15.6152 15.6152 16.3522 16.3522 16.5745 16.5745 16.9417 16.9417 17.8610 17.8610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 4804 PWs) bands (ev): -63.2794 -63.2794 -63.2794 -63.2794 -63.2794 -63.2794 -33.0932 -33.0932 -33.0581 -33.0581 -33.0574 -33.0574 -31.9637 -31.9637 -31.9042 -31.9042 -31.8605 -31.8605 -31.8539 -31.8539 -31.7681 -31.7681 -31.7640 -31.7640 0.6783 0.6783 0.6785 0.6785 1.1145 1.1145 1.1485 1.1485 1.1531 1.1531 4.8631 4.8631 9.0449 9.0449 9.0535 9.0535 9.1299 9.1299 9.5736 9.5736 12.9577 12.9577 12.9790 12.9790 13.3201 13.3201 14.2705 14.2705 14.3095 14.3095 14.4475 14.4475 14.4832 14.4832 14.5750 14.5750 14.6027 14.6027 15.5576 15.5576 15.6603 15.6603 16.2648 16.2648 16.5663 16.5663 16.5989 16.5989 17.9869 17.9869 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 =-0.5000-0.5000-0.5000 ( 4776 PWs) bands (ev): -63.2768 -63.2768 -63.2768 -63.2768 -63.2768 -63.2768 -33.0976 -33.0976 -33.0579 -33.0579 -33.0579 -33.0579 -31.9696 -31.9696 -31.9115 -31.9115 -31.8552 -31.8552 -31.8552 -31.8552 -31.7588 -31.7588 -31.7588 -31.7588 0.6770 0.6770 0.6770 0.6770 1.1104 1.1104 1.1517 1.1517 1.1517 1.1517 5.1637 5.1637 9.0275 9.0275 9.0275 9.0275 9.0410 9.0410 9.1508 9.1508 13.4472 13.4472 13.4929 13.4929 13.4929 13.4929 14.2845 14.2845 14.3043 14.3043 14.3043 14.3043 14.3639 14.3639 14.3639 14.3639 14.3764 14.3764 15.5528 15.5528 15.5528 15.5528 16.3842 16.3842 16.4178 16.4178 16.4178 16.4178 17.4662 17.4662 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 the Fermi energy is 15.4131 ev ! total energy = -797.99524332 Ry Harris-Foulkes estimate = -797.99524332 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -350.00595673 Ry hartree contribution = 215.08048050 Ry xc contribution = -116.23936513 Ry ewald contribution = -546.83012686 Ry smearing contrib. (-TS) = -0.00027510 Ry convergence has been achieved in 11 iterations Writing output data file Mn3GaC.save init_run : 1.40s CPU 1.90s WALL ( 1 calls) electrons : 39.56s CPU 41.38s WALL ( 1 calls) Called by init_run: wfcinit : 1.09s CPU 1.33s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 34.26s CPU 35.66s WALL ( 11 calls) sum_band : 4.66s CPU 4.71s 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 : 0.58s CPU 0.59s 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 : 32.92s CPU 33.44s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.34s CPU 0.30s WALL ( 220 calls) addusdens : 0.17s CPU 0.17s WALL ( 11 calls) Called by *egterg: h_psi : 22.24s CPU 22.55s WALL ( 888 calls) s_psi : 0.65s CPU 0.70s WALL ( 888 calls) g_psi : 0.03s CPU 0.04s WALL ( 648 calls) cdiaghg : 7.72s CPU 7.73s WALL ( 868 calls) cegterg:over : 1.27s CPU 1.25s WALL ( 648 calls) cegterg:upda : 0.92s CPU 0.91s WALL ( 648 calls) cegterg:last : 0.28s CPU 0.34s WALL ( 220 calls) cdiaghg:chol : 0.43s CPU 0.46s WALL ( 868 calls) cdiaghg:inve : 0.29s CPU 0.29s WALL ( 868 calls) cdiaghg:para : 0.55s CPU 0.53s WALL ( 1736 calls) Called by h_psi: h_psi:vloc : 19.42s CPU 19.65s WALL ( 888 calls) h_psi:vnl : 2.75s CPU 2.82s WALL ( 888 calls) add_vuspsi : 1.51s CPU 1.47s WALL ( 888 calls) General routines calbec : 1.61s CPU 1.76s WALL ( 1108 calls) fft : 0.06s CPU 0.07s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 21.92s CPU 22.06s WALL ( 209884 calls) interpolate : 0.03s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 7.52s CPU 7.68s WALL ( 210332 calls) PWSCF : 43.64s CPU 48.49s WALL This run was terminated on: 16:55:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=