Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:23:45 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 Zn.rel-pbe-dn-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 38 38 11 1082 1070 171 Max 41 39 12 1085 1078 176 Sum 1389 1369 405 39007 38641 6187 bravais-lattice index = 14 lattice parameter (alat) = 7.3737 a.u. unit-cell volume = 400.9205 (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 = 321.0000 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)= 7.373711 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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) Zn 12.00 65.40900 Zn( 1.00) N 5.00 14.00670 N( 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: 39007 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 38641 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 284, 74) NL pseudopotentials 0.33 Mb ( 142, 150) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1084) G-vector shells 0.00 Mb ( 256) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 284, 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= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 61.99501, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 31.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 6.7 secs total energy = -782.18967750 Ry Harris-Foulkes estimate = -783.83622051 Ry estimated scf accuracy < 2.00053116 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 3.5 total cpu time spent up to now is 11.6 secs total energy = -780.88708607 Ry Harris-Foulkes estimate = -785.58105434 Ry estimated scf accuracy < 15.47601937 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 3.1 total cpu time spent up to now is 15.6 secs total energy = -783.33327652 Ry Harris-Foulkes estimate = -783.41115762 Ry estimated scf accuracy < 0.24000230 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-04, avg # of iterations = 2.2 total cpu time spent up to now is 18.7 secs total energy = -783.35404101 Ry Harris-Foulkes estimate = -783.36876890 Ry estimated scf accuracy < 0.04434474 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-05, avg # of iterations = 2.9 total cpu time spent up to now is 22.0 secs total energy = -783.35988072 Ry Harris-Foulkes estimate = -783.36091700 Ry estimated scf accuracy < 0.00287242 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-06, avg # of iterations = 3.9 total cpu time spent up to now is 25.8 secs total energy = -783.36059675 Ry Harris-Foulkes estimate = -783.36079226 Ry estimated scf accuracy < 0.00041160 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-07, avg # of iterations = 2.9 total cpu time spent up to now is 29.3 secs total energy = -783.36067783 Ry Harris-Foulkes estimate = -783.36069947 Ry estimated scf accuracy < 0.00006174 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-08, avg # of iterations = 2.5 total cpu time spent up to now is 32.5 secs total energy = -783.36068606 Ry Harris-Foulkes estimate = -783.36068722 Ry estimated scf accuracy < 0.00000217 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-09, avg # of iterations = 3.9 total cpu time spent up to now is 36.5 secs total energy = -783.36068685 Ry Harris-Foulkes estimate = -783.36068706 Ry estimated scf accuracy < 0.00000064 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 2.6 total cpu time spent up to now is 39.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4945 PWs) bands (ev): -63.9096 -63.9096 -63.8608 -63.8608 -63.8608 -63.8608 -33.6996 -33.6996 -33.6996 -33.6996 -33.5700 -33.5700 -32.6149 -32.6149 -32.4832 -32.4832 -32.4832 -32.4832 -32.3467 -32.3467 -32.3378 -32.3378 -32.3378 -32.3378 -2.0823 -2.0823 7.7332 7.7332 7.9989 7.9989 7.9989 7.9989 8.3273 8.3273 8.3273 8.3273 8.3985 8.3985 10.3015 10.3015 10.3015 10.3015 10.3265 10.3265 12.3283 12.3283 12.3283 12.3283 12.3415 12.3415 12.8510 12.8510 12.8510 12.8510 14.7689 14.7689 14.7689 14.7689 14.8162 14.8162 14.8482 14.8482 14.8482 14.8482 15.8770 15.8770 15.9353 15.9353 15.9767 15.9767 15.9767 15.9767 17.9463 17.9463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9975 0.9975 0.9975 0.9975 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 ( 4861 PWs) bands (ev): -63.9026 -63.9026 -63.8545 -63.8545 -63.8494 -63.8494 -33.6990 -33.6990 -33.6918 -33.6918 -33.5776 -33.5776 -32.6057 -32.6057 -32.4872 -32.4872 -32.4790 -32.4790 -32.3484 -32.3484 -32.3442 -32.3442 -32.3404 -32.3404 -1.9609 -1.9609 7.8329 7.8329 8.0150 8.0150 8.0412 8.0412 8.3409 8.3409 8.3515 8.3515 8.3991 8.3991 9.7436 9.7436 10.1714 10.1714 10.1828 10.1828 12.3822 12.3822 12.5158 12.5158 12.5196 12.5196 12.7086 12.7086 13.0345 13.0345 14.6695 14.6695 14.7016 14.7016 14.7531 14.7531 14.8256 14.8256 14.8498 14.8498 15.7484 15.7484 15.8987 15.8987 15.9344 15.9344 16.0023 16.0023 17.7778 17.7778 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 0.9995 0.9995 0.9972 0.9972 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): -63.8892 -63.8892 -63.8613 -63.8613 -63.8481 -63.8481 -33.6982 -33.6982 -33.6719 -33.6719 -33.5975 -33.5975 -32.5835 -32.5835 -32.4999 -32.4999 -32.4701 -32.4701 -32.3575 -32.3575 -32.3564 -32.3564 -32.3429 -32.3429 -1.7019 -1.7019 7.6069 7.6069 8.0429 8.0429 8.1071 8.1071 8.3579 8.3579 8.4050 8.4050 8.4731 8.4731 9.4846 9.4846 9.9709 9.9709 9.9722 9.9722 11.9069 11.9069 12.4605 12.4605 12.6975 12.6975 12.7018 12.7018 13.4631 13.4631 14.3687 14.3687 14.6207 14.6207 14.6374 14.6374 14.6731 14.6731 14.8591 14.8591 15.4070 15.4070 15.7256 15.7256 15.7649 15.7649 15.9969 15.9969 17.9105 17.9105 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 0.9944 0.9944 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): -63.8754 -63.8754 -63.8651 -63.8651 -63.8547 -63.8547 -33.6979 -33.6979 -33.6557 -33.6557 -33.6136 -33.6136 -32.5678 -32.5678 -32.5108 -32.5108 -32.4651 -32.4651 -32.3642 -32.3642 -32.3618 -32.3618 -32.3435 -32.3435 -1.5611 -1.5611 7.3039 7.3039 8.0552 8.0552 8.1022 8.1022 8.3592 8.3592 8.4142 8.4142 8.4944 8.4944 9.8865 9.8865 9.8906 9.8906 10.2087 10.2087 10.8764 10.8764 12.5129 12.5129 12.7128 12.7128 12.7195 12.7195 13.7901 13.7901 14.2186 14.2186 14.5597 14.5597 14.7085 14.7085 14.7436 14.7436 14.8119 14.8119 15.1796 15.1796 15.6297 15.6297 15.6707 15.6707 15.9707 15.9707 18.0273 18.0273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 4843 PWs) bands (ev): -63.8937 -63.8937 -63.8551 -63.8551 -63.8518 -63.8518 -33.6964 -33.6964 -33.6875 -33.6875 -33.5848 -33.5848 -32.5978 -32.5978 -32.4889 -32.4889 -32.4781 -32.4781 -32.3578 -32.3578 -32.3470 -32.3470 -32.3372 -32.3372 -1.8404 -1.8404 7.9389 7.9389 8.0380 8.0380 8.0648 8.0648 8.3493 8.3493 8.3697 8.3697 8.3990 8.3990 9.4073 9.4073 9.8889 9.8889 10.0313 10.0313 12.5251 12.5251 12.5354 12.5354 12.6086 12.6086 12.7441 12.7441 13.0486 13.0486 14.4324 14.4324 14.5487 14.5487 14.6846 14.6846 14.8812 14.8812 15.0218 15.0218 15.5899 15.5899 15.8134 15.8134 16.0253 16.0253 16.1439 16.1439 17.6187 17.6187 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 0.9722 0.9722 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 4856 PWs) bands (ev): -63.8893 -63.8893 -63.8631 -63.8631 -63.8517 -63.8517 -33.6947 -33.6947 -33.6710 -33.6710 -33.6037 -33.6037 -32.5784 -32.5784 -32.4997 -32.4997 -32.4717 -32.4717 -32.3726 -32.3726 -32.3520 -32.3520 -32.3365 -32.3365 -1.5809 -1.5809 7.7051 7.7051 8.0567 8.0567 8.1042 8.1042 8.3683 8.3683 8.4058 8.4058 8.4744 8.4744 9.0582 9.0582 9.7957 9.7957 9.8334 9.8334 11.9981 11.9981 12.6379 12.6379 12.6916 12.6916 12.8087 12.8087 13.4106 13.4106 14.2222 14.2222 14.2718 14.2718 14.6101 14.6101 14.9015 14.9015 14.9716 14.9716 15.3060 15.3060 15.5977 15.5977 16.0560 16.0560 16.1023 16.1023 17.7252 17.7252 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 0.8875 0.8875 0.0435 0.0435 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 ( 4850 PWs) bands (ev): -63.8835 -63.8835 -63.8674 -63.8674 -63.8514 -63.8514 -33.6942 -33.6942 -33.6566 -33.6566 -33.6189 -33.6189 -32.5647 -32.5647 -32.5095 -32.5095 -32.4676 -32.4676 -32.3794 -32.3794 -32.3550 -32.3550 -32.3367 -32.3367 -1.4394 -1.4394 7.3738 7.3738 8.0645 8.0645 8.0914 8.0914 8.3583 8.3583 8.4214 8.4214 8.4900 8.4900 9.2094 9.2094 9.6977 9.6977 10.1698 10.1698 11.2235 11.2235 12.7240 12.7240 12.7563 12.7563 12.7848 12.7848 13.7140 13.7140 14.0846 14.0846 14.2206 14.2206 14.6602 14.6602 14.8785 14.8785 14.9353 14.9353 15.1510 15.1510 15.4734 15.4734 15.9999 15.9999 16.0818 16.0818 17.9558 17.9558 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 0.9772 0.9772 0.3967 0.3967 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 ( 4853 PWs) bands (ev): -63.8833 -63.8833 -63.8652 -63.8652 -63.8545 -63.8545 -33.6881 -33.6881 -33.6655 -33.6655 -33.6192 -33.6192 -32.5658 -32.5658 -32.5034 -32.5034 -32.4724 -32.4724 -32.3855 -32.3855 -32.3574 -32.3574 -32.3268 -32.3268 -1.3188 -1.3188 7.7810 7.7810 8.0224 8.0224 8.0923 8.0923 8.1807 8.1807 8.4089 8.4089 8.4523 8.4523 8.5188 8.5188 9.5060 9.5060 9.9739 9.9739 12.1701 12.1701 12.3642 12.3642 12.7786 12.7786 13.2305 13.2305 13.5105 13.5105 13.8981 13.8981 14.0014 14.0014 14.8254 14.8254 14.9781 14.9781 15.0330 15.0330 15.1997 15.1997 15.3205 15.3205 16.1399 16.1399 16.3815 16.3815 17.0635 17.0635 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 0.0274 0.0274 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 4850 PWs) bands (ev): -63.8751 -63.8751 -63.8673 -63.8673 -63.8595 -63.8595 -33.6857 -33.6857 -33.6573 -33.6573 -33.6315 -33.6315 -32.5576 -32.5576 -32.5083 -32.5083 -32.4716 -32.4716 -32.3903 -32.3903 -32.3606 -32.3606 -32.3231 -32.3231 -1.1756 -1.1756 7.4965 7.4965 7.9159 7.9159 8.0973 8.0973 8.1904 8.1904 8.4294 8.4294 8.4531 8.4531 8.5391 8.5391 9.3793 9.3793 10.2157 10.2157 11.8068 11.8068 12.4382 12.4382 12.8356 12.8356 13.3760 13.3760 13.7227 13.7227 13.8542 13.8542 13.8756 13.8756 14.6855 14.6855 14.9955 14.9955 15.0892 15.0892 15.1264 15.1264 15.3183 15.3183 16.1671 16.1671 16.3050 16.3050 16.9678 16.9678 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 0.0078 0.0078 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): -63.8637 -63.8637 -63.8637 -63.8637 -63.8637 -63.8637 -33.6804 -33.6804 -33.6552 -33.6552 -33.6411 -33.6411 -32.5531 -32.5531 -32.5090 -32.5090 -32.4728 -32.4728 -32.3938 -32.3938 -32.3641 -32.3641 -32.3173 -32.3173 -1.0311 -1.0311 7.5479 7.5479 7.5483 7.5483 8.1054 8.1054 8.1122 8.1122 8.4331 8.4331 8.4421 8.4421 8.5572 8.5572 9.2362 9.2362 10.3351 10.3351 12.1474 12.1474 12.1506 12.1506 12.8909 12.8909 13.7089 13.7089 13.7424 13.7424 13.7921 13.7921 13.8521 13.8521 14.6404 14.6404 14.8776 14.8776 14.8910 14.8910 15.1289 15.1289 15.6588 15.6588 16.2183 16.2183 16.3805 16.3805 16.4429 16.4429 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 0.9785 0.9785 0.9445 0.9445 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 ( 4860 PWs) bands (ev): -63.8939 -63.8939 -63.8560 -63.8560 -63.8560 -63.8560 -33.6949 -33.6949 -33.6831 -33.6831 -33.5917 -33.5917 -32.5912 -32.5912 -32.4899 -32.4899 -32.4777 -32.4777 -32.3706 -32.3706 -32.3425 -32.3425 -32.3363 -32.3363 -1.7200 -1.7200 8.0145 8.0145 8.0629 8.0629 8.1073 8.1073 8.3200 8.3200 8.3876 8.3876 8.4024 8.4024 9.3392 9.3392 9.3697 9.3697 9.9252 9.9252 12.4659 12.4659 12.6895 12.6895 12.6896 12.6896 12.9377 12.9377 12.9414 12.9414 14.1854 14.1854 14.5778 14.5778 14.6084 14.6084 14.9128 14.9128 14.9366 14.9366 15.2825 15.2825 15.9154 15.9154 16.2646 16.2646 16.2660 16.2660 17.6166 17.6166 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 0.7738 0.7738 0.3743 0.3743 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 ( 4862 PWs) bands (ev): -63.8866 -63.8866 -63.8632 -63.8632 -63.8560 -63.8560 -33.6937 -33.6937 -33.6691 -33.6691 -33.6091 -33.6091 -32.5752 -32.5752 -32.4983 -32.4983 -32.4728 -32.4728 -32.3871 -32.3871 -32.3424 -32.3424 -32.3345 -32.3345 -1.4591 -1.4591 7.7553 7.7553 8.0590 8.0590 8.0907 8.0907 8.3587 8.3587 8.4170 8.4170 8.4720 8.4720 8.9189 8.9189 9.2731 9.2731 9.8879 9.8879 12.0764 12.0764 12.6122 12.6122 12.8566 12.8566 12.9647 12.9647 13.3634 13.3634 14.1543 14.1543 14.2727 14.2727 14.5346 14.5346 14.8460 14.8460 14.9595 14.9595 15.0665 15.0665 15.7863 15.7863 16.0461 16.0461 16.5223 16.5223 17.7931 17.7931 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 0.9979 0.9979 0.0998 0.0998 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): -63.8803 -63.8803 -63.8656 -63.8656 -63.8510 -63.8510 -33.6932 -33.6932 -33.6565 -33.6565 -33.6230 -33.6230 -32.5645 -32.5645 -32.5058 -32.5058 -32.4692 -32.4692 -32.3940 -32.3940 -32.3433 -32.3433 -32.3341 -32.3341 -1.3166 -1.3166 7.3974 7.3974 8.0349 8.0349 8.0980 8.0980 8.3484 8.3484 8.4451 8.4451 8.4903 8.4903 8.9888 8.9888 9.2419 9.2419 10.1474 10.1474 11.4869 11.4869 12.6293 12.6293 12.9418 12.9418 13.0264 13.0264 13.6725 13.6725 14.0949 14.0949 14.2111 14.2111 14.3894 14.3894 14.9017 14.9017 14.9859 14.9859 15.0478 15.0478 15.6549 15.6549 15.8062 15.8062 16.6412 16.6412 18.0237 18.0237 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 0.8859 0.8859 0.0157 0.0157 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 4828 PWs) bands (ev): -63.8770 -63.8770 -63.8628 -63.8628 -63.8558 -63.8558 -33.6920 -33.6920 -33.6619 -33.6619 -33.6226 -33.6226 -32.5678 -32.5678 -32.4981 -32.4981 -32.4731 -32.4731 -32.4037 -32.4037 -32.3405 -32.3405 -32.3252 -32.3252 -1.1947 -1.1947 7.7464 7.7464 7.8536 7.8536 8.1122 8.1122 8.2037 8.2037 8.4133 8.4133 8.4723 8.4723 8.5411 8.5411 9.0336 9.0336 10.0073 10.0073 12.1809 12.1809 12.5387 12.5387 12.9536 12.9536 13.3545 13.3545 13.4599 13.4599 14.0532 14.0532 14.0979 14.0979 14.5636 14.5636 14.6259 14.6259 15.0451 15.0451 15.0844 15.0844 15.6639 15.6639 16.4012 16.4012 16.5533 16.5533 17.3705 17.3705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 4838 PWs) bands (ev): -63.8733 -63.8733 -63.8661 -63.8661 -63.8590 -63.8590 -33.6914 -33.6914 -33.6544 -33.6544 -33.6331 -33.6331 -32.5635 -32.5635 -32.4999 -32.4999 -32.4723 -32.4723 -32.4101 -32.4101 -32.3410 -32.3410 -32.3211 -32.3211 -1.0502 -1.0502 7.4225 7.4225 7.7811 7.7811 8.1099 8.1099 8.1957 8.1957 8.4297 8.4297 8.4758 8.4758 8.5298 8.5298 8.9665 8.9665 10.1953 10.1953 12.0344 12.0344 12.4909 12.4909 13.0588 13.0588 13.4900 13.4900 13.6763 13.6763 13.9335 13.9335 14.0724 14.0724 14.3367 14.3367 14.6242 14.6242 15.0910 15.0910 15.2819 15.2819 15.4769 15.4769 16.1226 16.1226 16.8855 16.8855 17.0198 17.0198 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 ( 4816 PWs) bands (ev): -63.8639 -63.8639 -63.8638 -63.8638 -63.8638 -63.8638 -33.6907 -33.6907 -33.6498 -33.6498 -33.6415 -33.6415 -32.5626 -32.5626 -32.4978 -32.4978 -32.4732 -32.4732 -32.4159 -32.4159 -32.3413 -32.3413 -32.3150 -32.3150 -0.9041 -0.9041 7.4205 7.4205 7.4317 7.4317 8.0521 8.0521 8.1647 8.1647 8.4183 8.4183 8.4871 8.4871 8.5548 8.5548 8.8626 8.8626 10.2819 10.2819 12.3746 12.3746 12.3772 12.3772 13.0820 13.0820 13.7041 13.7041 13.7471 13.7471 13.9642 13.9642 14.0132 14.0132 14.2578 14.2578 14.4469 14.4469 15.1395 15.1395 15.3126 15.3126 15.6013 15.6013 16.3272 16.3272 16.3831 16.3831 16.7509 16.7509 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 ( 4857 PWs) bands (ev): -63.8762 -63.8762 -63.8642 -63.8642 -63.8642 -63.8642 -33.6984 -33.6984 -33.6548 -33.6548 -33.6311 -33.6311 -32.5709 -32.5709 -32.4896 -32.4896 -32.4743 -32.4743 -32.4238 -32.4238 -32.3239 -32.3239 -32.3213 -32.3213 -0.9251 -0.9251 7.6036 7.6036 7.6575 7.6575 7.7801 7.7801 8.2107 8.2107 8.3155 8.3155 8.5039 8.5039 8.5974 8.5974 8.6422 8.6422 10.1043 10.1043 12.3189 12.3189 13.0240 13.0240 13.0270 13.0270 13.5573 13.5573 13.5633 13.5633 14.1466 14.1466 14.1807 14.1807 14.2281 14.2281 14.2794 14.2794 15.0748 15.0748 15.0785 15.0785 15.8455 15.8455 16.5083 16.5083 16.5212 16.5212 17.6972 17.6972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 4834 PWs) bands (ev): -63.8706 -63.8706 -63.8661 -63.8661 -63.8616 -63.8616 -33.7012 -33.7012 -33.6492 -33.6492 -33.6376 -33.6376 -32.5718 -32.5718 -32.4869 -32.4869 -32.4740 -32.4740 -32.4310 -32.4310 -32.3212 -32.3212 -32.3160 -32.3160 -0.7769 -0.7769 7.2942 7.2942 7.5471 7.5471 7.7019 7.7019 8.2289 8.2289 8.2985 8.2985 8.5396 8.5396 8.5471 8.5471 8.6462 8.6462 10.1890 10.1890 12.6174 12.6174 12.7646 12.7646 13.4215 13.4215 13.6841 13.6841 13.7176 13.7176 13.9711 13.9711 14.1116 14.1116 14.1974 14.1974 14.2400 14.2400 15.1828 15.1828 15.1968 15.1968 15.7758 15.7758 16.0499 16.0499 16.7118 16.7118 17.4984 17.4984 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 ( 4816 PWs) bands (ev): -63.8646 -63.8646 -63.8646 -63.8646 -63.8646 -63.8646 -33.7056 -33.7056 -33.6444 -33.6444 -33.6424 -33.6424 -32.5750 -32.5750 -32.4820 -32.4820 -32.4745 -32.4745 -32.4383 -32.4383 -32.3170 -32.3170 -32.3103 -32.3103 -0.6263 -0.6263 7.2291 7.2291 7.2479 7.2479 7.5437 7.5437 8.2380 8.2380 8.2923 8.2923 8.5531 8.5531 8.5686 8.5686 8.6031 8.6031 10.2025 10.2025 13.0421 13.0421 13.0423 13.0423 13.5657 13.5657 13.7442 13.7442 13.7879 13.7879 13.9247 13.9247 13.9950 13.9950 14.1778 14.1778 14.2083 14.2083 15.1234 15.1234 15.3626 15.3626 15.6896 15.6896 16.0810 16.0810 16.1227 16.1227 17.4633 17.4633 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): -63.8607 -63.8607 -63.8607 -63.8607 -63.8607 -63.8607 -33.7119 -33.7119 -33.6428 -33.6428 -33.6428 -33.6428 -32.5796 -32.5796 -32.4755 -32.4755 -32.4755 -32.4755 -32.4460 -32.4460 -32.3077 -32.3077 -32.3077 -32.3077 -0.4728 -0.4728 7.1502 7.1502 7.1502 7.1502 7.1834 7.1834 8.2632 8.2632 8.2632 8.2632 8.5719 8.5719 8.5789 8.5789 8.5789 8.5789 10.1756 10.1756 13.7893 13.7893 13.7893 13.7893 13.8085 13.8085 13.8544 13.8544 13.8795 13.8795 13.8795 13.8795 13.9027 13.9027 13.9215 13.9215 13.9215 13.9215 15.1377 15.1377 15.1377 15.1377 15.8174 15.8174 15.8501 15.8501 15.8501 15.8501 17.7762 17.7762 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 14.9296 ev ! total energy = -783.36068694 Ry Harris-Foulkes estimate = -783.36068694 Ry estimated scf accuracy < 8.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -335.88579182 Ry hartree contribution = 209.08176006 Ry xc contribution = -120.92245650 Ry ewald contribution = -535.63373317 Ry smearing contrib. (-TS) = -0.00046552 Ry convergence has been achieved in 10 iterations Writing output data file Mn3ZnN.save init_run : 1.30s CPU 1.35s WALL ( 1 calls) electrons : 36.38s CPU 36.88s WALL ( 1 calls) Called by init_run: wfcinit : 1.05s CPU 1.08s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 31.58s CPU 32.00s WALL ( 10 calls) sum_band : 4.22s CPU 4.27s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.54s CPU 0.54s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 420 calls) cegterg : 30.40s CPU 30.73s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.27s WALL ( 200 calls) addusdens : 0.13s CPU 0.15s WALL ( 10 calls) Called by *egterg: h_psi : 20.20s CPU 20.44s WALL ( 830 calls) s_psi : 0.67s CPU 0.65s WALL ( 830 calls) g_psi : 0.07s CPU 0.04s WALL ( 610 calls) cdiaghg : 7.33s CPU 7.39s WALL ( 810 calls) cegterg:over : 1.10s CPU 1.12s WALL ( 610 calls) cegterg:upda : 0.80s CPU 0.84s WALL ( 610 calls) cegterg:last : 0.32s CPU 0.31s WALL ( 200 calls) cdiaghg:chol : 0.45s CPU 0.43s WALL ( 810 calls) cdiaghg:inve : 0.22s CPU 0.28s WALL ( 810 calls) cdiaghg:para : 0.45s CPU 0.50s WALL ( 1620 calls) Called by h_psi: h_psi:vloc : 17.51s CPU 17.76s WALL ( 830 calls) h_psi:vnl : 2.64s CPU 2.62s WALL ( 830 calls) add_vuspsi : 1.36s CPU 1.36s WALL ( 830 calls) General routines calbec : 1.69s CPU 1.66s WALL ( 1030 calls) fft : 0.06s CPU 0.07s WALL ( 325 calls) ffts : 0.01s CPU 0.02s WALL ( 84 calls) fftw : 19.54s CPU 19.92s WALL ( 192068 calls) interpolate : 0.03s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 6.56s CPU 6.77s WALL ( 192477 calls) PWSCF : 40.44s CPU 42.12s WALL This run was terminated on: 20:24:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=