Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:19:45 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 104 104 28 4808 4808 696 Max 105 105 29 4813 4813 701 Sum 3761 3761 1041 173157 173157 25173 bravais-lattice index = 14 lattice parameter (alat) = 12.1396 a.u. unit-cell volume = 1789.0114 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 156.00 number of Kohn-Sham states= 188 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 12.139600 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Al 3.00 26.98150 Al( 1.00) 24 Sym. Ops. (no inversion) found (21 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( 1 0 0 ) ( 0.2500000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.2500000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) ( -1 0 0 ) ( 0.2500000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( 0.2500000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.2500000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( -0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.2500000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.2500000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 1 ) ( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.2500000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( 0.2500000 ) ( 0 0 -1 ) ( 0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.2500000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.2500000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.2500000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) ( 0 -1 0 ) ( 0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.2500000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.2500000 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group O (432) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' -3C2 -6C2' G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 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 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' 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 173157 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.50 Mb ( 1220, 188) NL pseudopotentials 6.33 Mb ( 610, 680) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 4810) G-vector shells 0.01 Mb ( 814) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.00 Mb ( 1220, 752) Each subspace H/S matrix 0.54 Mb ( 188, 188) Each matrix 3.90 Mb ( 680, 2, 188) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 155.96866, renormalised to 156.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 29.6 secs total energy = -1698.43127480 Ry Harris-Foulkes estimate = -1700.65772319 Ry estimated scf accuracy < 3.00168428 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 3.4 total cpu time spent up to now is 53.5 secs total energy = -1695.67859107 Ry Harris-Foulkes estimate = -1702.03400582 Ry estimated scf accuracy < 23.19715359 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 3.9 total cpu time spent up to now is 76.8 secs total energy = -1699.30156268 Ry Harris-Foulkes estimate = -1700.21286971 Ry estimated scf accuracy < 4.46863194 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 2.0 total cpu time spent up to now is 91.7 secs total energy = -1699.61288456 Ry Harris-Foulkes estimate = -1699.65924059 Ry estimated scf accuracy < 0.23553777 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 5.1 total cpu time spent up to now is 115.2 secs total energy = -1699.68358733 Ry Harris-Foulkes estimate = -1699.68425892 Ry estimated scf accuracy < 0.00496034 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-06, avg # of iterations = 3.1 total cpu time spent up to now is 132.0 secs total energy = -1699.68354593 Ry Harris-Foulkes estimate = -1699.68401142 Ry estimated scf accuracy < 0.00228497 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 2.3 total cpu time spent up to now is 147.3 secs total energy = -1699.68374490 Ry Harris-Foulkes estimate = -1699.68375842 Ry estimated scf accuracy < 0.00003978 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 4.7 total cpu time spent up to now is 170.7 secs total energy = -1699.68376574 Ry Harris-Foulkes estimate = -1699.68377329 Ry estimated scf accuracy < 0.00003451 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 2.0 total cpu time spent up to now is 186.1 secs total energy = -1699.68376924 Ry Harris-Foulkes estimate = -1699.68376923 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-12, avg # of iterations = 6.3 total cpu time spent up to now is 219.5 secs total energy = -1699.68376936 Ry Harris-Foulkes estimate = -1699.68376937 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-12, avg # of iterations = 3.3 total cpu time spent up to now is 237.7 secs total energy = -1699.68376937 Ry Harris-Foulkes estimate = -1699.68376937 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-12, avg # of iterations = 2.0 total cpu time spent up to now is 253.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21631 PWs) bands (ev): -65.9791 -65.9791 -65.9446 -65.9446 -65.9446 -65.9446 -65.9446 -65.9446 -65.9023 -65.9023 -65.9023 -65.9023 -65.9023 -65.9023 -65.8611 -65.8611 -35.8348 -35.8348 -35.7705 -35.7705 -35.7705 -35.7705 -35.7566 -35.7566 -35.6980 -35.6980 -35.6980 -35.6980 -35.6763 -35.6763 -35.6033 -35.6033 -34.6975 -34.6975 -34.6975 -34.6975 -34.6726 -34.6726 -34.6726 -34.6726 -34.5308 -34.5308 -34.5308 -34.5308 -34.4930 -34.4930 -34.4514 -34.4514 -34.4476 -34.4476 -34.4476 -34.4476 -34.4060 -34.4060 -34.3930 -34.3930 -34.3930 -34.3930 -34.3496 -34.3496 -34.3496 -34.3496 -34.3475 -34.3475 1.7715 1.7715 4.8522 4.8522 4.8522 4.8522 4.8585 4.8585 5.5120 5.5120 5.5177 5.5177 5.5177 5.5177 7.6317 7.6317 7.6317 7.6317 7.6354 7.6354 8.2356 8.2356 8.2404 8.2404 8.2404 8.2404 8.2802 8.2802 8.2802 8.2802 8.8031 8.8031 8.9491 8.9491 8.9621 8.9621 8.9621 8.9621 9.6810 9.6810 9.6843 9.6843 9.6843 9.6843 10.0584 10.0584 10.0584 10.0584 10.1820 10.1820 10.3154 10.3154 10.3162 10.3162 10.3162 10.3162 10.7941 10.7941 10.7941 10.7941 10.8173 10.8173 11.0384 11.0384 11.0384 11.0384 11.0996 11.0996 11.0996 11.0996 11.1403 11.1403 11.3438 11.3438 11.7832 11.7832 11.7937 11.7937 11.7937 11.7937 11.9279 11.9279 11.9279 11.9279 11.9456 11.9456 12.2547 12.2547 12.2804 12.2804 12.2804 12.2804 12.8603 12.8603 12.8603 12.8603 12.9723 12.9723 12.9871 12.9871 12.9871 12.9871 13.2488 13.2488 13.2488 13.2488 13.3003 13.3003 13.6118 13.6118 13.6118 13.6118 13.7032 13.7032 13.7876 13.7876 13.9982 13.9982 14.0061 14.0061 14.0061 14.0061 14.8983 14.8985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 21659 PWs) bands (ev): -65.9792 -65.9792 -65.9579 -65.9579 -65.9408 -65.9408 -65.9293 -65.9293 -65.9195 -65.9195 -65.9070 -65.9070 -65.8879 -65.8879 -65.8644 -65.8644 -35.8302 -35.8293 -35.7948 -35.7927 -35.7630 -35.7568 -35.7451 -35.7303 -35.7289 -35.7146 -35.7037 -35.6896 -35.6636 -35.6524 -35.6108 -35.6103 -34.7168 -34.7158 -34.7037 -34.7009 -34.6710 -34.6667 -34.6470 -34.6404 -34.5431 -34.5388 -34.5204 -34.5129 -34.5020 -34.4980 -34.4822 -34.4724 -34.4651 -34.4280 -34.4273 -34.4271 -34.4198 -34.4039 -34.3954 -34.3914 -34.3859 -34.3782 -34.3608 -34.3582 -34.3543 -34.3508 -34.3420 -34.3404 1.9996 1.9996 3.7208 3.7211 5.0319 5.0330 5.2889 5.2941 5.4201 5.4299 5.6380 5.6429 6.4779 6.4783 6.8402 6.8430 6.8916 6.8975 7.4369 7.4377 7.6932 7.6944 8.2519 8.2529 8.4880 8.4904 8.5154 8.5159 8.7140 8.7159 8.9876 8.9898 9.2343 9.2359 9.2765 9.2785 9.4614 9.4657 9.4903 9.4941 9.5009 9.5046 9.5268 9.5278 9.6253 9.6294 10.1252 10.1279 10.1726 10.1771 10.2630 10.2638 10.4302 10.4317 10.5146 10.5185 10.6315 10.6465 10.9215 10.9224 10.9607 10.9706 10.9921 11.0010 11.0079 11.0258 11.0838 11.0843 11.2749 11.2854 11.3079 11.3123 11.3690 11.3795 11.5369 11.5786 11.7179 11.7352 11.7550 11.7778 11.8590 11.8641 11.9197 11.9234 11.9568 11.9628 12.2209 12.2505 12.4112 12.4167 12.5364 12.5465 12.8452 12.8663 12.8747 12.8992 12.9132 12.9135 12.9970 13.0051 13.1001 13.1043 13.2446 13.2576 13.5235 13.5277 13.5339 13.5373 13.5923 13.6147 13.6405 13.6623 13.6869 13.6982 13.9625 13.9709 14.0005 14.0062 14.0487 14.0572 14.0701 14.0779 14.5413 14.5437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 21650 PWs) bands (ev): -65.9703 -65.9703 -65.9703 -65.9703 -65.9319 -65.9319 -65.9319 -65.9319 -65.9166 -65.9166 -65.9166 -65.9166 -65.8739 -65.8739 -65.8739 -65.8739 -35.8154 -35.8154 -35.8153 -35.8153 -35.7517 -35.7517 -35.7378 -35.7378 -35.7216 -35.7216 -35.7058 -35.7058 -35.6324 -35.6324 -35.6282 -35.6282 -34.7191 -34.7191 -34.7176 -34.7176 -34.6475 -34.6475 -34.6389 -34.6389 -34.5297 -34.5297 -34.5207 -34.5207 -34.5127 -34.5127 -34.4915 -34.4915 -34.4494 -34.4494 -34.4168 -34.4168 -34.4068 -34.4068 -34.3954 -34.3954 -34.3738 -34.3738 -34.3608 -34.3608 -34.3604 -34.3604 -34.3388 -34.3388 2.6695 2.6695 2.6695 2.6695 5.4671 5.4671 5.4703 5.4703 5.6998 5.6998 5.7108 5.7108 6.1326 6.1326 6.1427 6.1427 7.0983 7.0983 7.1020 7.1020 7.8538 7.8538 7.8546 7.8546 8.7112 8.7112 8.7121 8.7121 8.8137 8.8137 8.8158 8.8158 9.3230 9.3230 9.3288 9.3288 9.4778 9.4778 9.4809 9.4809 9.7566 9.7566 9.7595 9.7595 9.8017 9.8017 9.8028 9.8028 10.2060 10.2060 10.2061 10.2061 10.7867 10.7867 10.7869 10.7869 10.8453 10.8453 10.8599 10.8599 10.9232 10.9232 10.9273 10.9273 10.9509 10.9509 10.9650 10.9650 11.1616 11.1616 11.1632 11.1632 11.6360 11.6360 11.6858 11.6858 11.6932 11.6932 11.7120 11.7120 11.8073 11.8073 11.8453 11.8453 11.8978 11.8978 11.9090 11.9090 12.8272 12.8272 12.8430 12.8430 12.9339 12.9339 12.9474 12.9474 12.9821 12.9821 12.9861 12.9861 12.9990 12.9990 13.0049 13.0049 13.5442 13.5442 13.5583 13.5583 13.6043 13.6043 13.6154 13.6154 13.8352 13.8352 13.8394 13.8394 14.0889 14.0889 14.0972 14.0972 14.4657 14.4657 14.4749 14.4749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 21644 PWs) bands (ev): -65.9750 -65.9750 -65.9604 -65.9604 -65.9446 -65.9446 -65.9279 -65.9279 -65.9197 -65.9197 -65.9047 -65.9047 -65.8849 -65.8849 -65.8666 -65.8666 -35.8260 -35.8243 -35.8012 -35.7953 -35.7669 -35.7658 -35.7423 -35.7339 -35.7254 -35.7168 -35.6914 -35.6881 -35.6582 -35.6468 -35.6172 -35.6167 -34.7238 -34.7227 -34.7152 -34.7130 -34.6530 -34.6511 -34.6301 -34.6274 -34.5510 -34.5509 -34.5212 -34.5129 -34.5093 -34.4998 -34.4806 -34.4794 -34.4558 -34.4422 -34.4378 -34.4144 -34.4109 -34.4095 -34.3880 -34.3845 -34.3842 -34.3762 -34.3645 -34.3614 -34.3596 -34.3461 -34.3437 -34.3399 2.2254 2.2254 3.7897 3.7906 4.1080 4.1092 5.2460 5.2468 5.5876 5.5898 5.9720 5.9743 6.5767 6.5774 6.6427 6.6437 7.0315 7.0322 7.4482 7.4491 7.6523 7.6586 8.0797 8.0816 8.3123 8.3147 8.4607 8.4611 8.8120 8.8122 8.8760 8.8803 9.2554 9.2561 9.3046 9.3064 9.4889 9.4894 9.5436 9.5492 9.6669 9.6736 9.6923 9.6945 9.9245 9.9314 10.0315 10.0403 10.2409 10.2415 10.2451 10.2526 10.3956 10.3984 10.5930 10.5976 10.8315 10.8353 10.8910 10.8940 10.9080 10.9116 10.9815 10.9880 11.0141 11.0146 11.1516 11.1592 11.2156 11.2214 11.3487 11.3539 11.3748 11.3769 11.5361 11.5407 11.6707 11.6834 11.8598 11.8757 11.8767 11.8804 11.9939 12.0143 12.0198 12.0419 12.2935 12.3173 12.3290 12.3321 12.5245 12.5348 12.8119 12.8375 12.9573 12.9687 13.0152 13.0214 13.0487 13.0489 13.1530 13.1683 13.2137 13.2188 13.3949 13.3951 13.5426 13.5479 13.5824 13.5959 13.6130 13.6137 13.7799 13.7846 13.9501 13.9649 14.0292 14.0302 14.3123 14.3153 14.4084 14.4093 14.5281 14.5325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 21584 PWs) bands (ev): -65.9673 -65.9673 -65.9673 -65.9673 -65.9377 -65.9377 -65.9377 -65.9377 -65.9072 -65.9072 -65.9072 -65.9072 -65.8745 -65.8745 -65.8745 -65.8745 -35.8140 -35.8140 -35.8115 -35.8115 -35.7605 -35.7605 -35.7542 -35.7542 -35.7034 -35.7034 -35.6968 -35.6968 -35.6359 -35.6359 -35.6317 -35.6317 -34.7261 -34.7261 -34.7248 -34.7248 -34.6293 -34.6293 -34.6246 -34.6246 -34.5463 -34.5463 -34.5427 -34.5427 -34.4973 -34.4973 -34.4806 -34.4806 -34.4545 -34.4545 -34.4277 -34.4277 -34.4022 -34.4022 -34.3860 -34.3860 -34.3756 -34.3756 -34.3675 -34.3675 -34.3533 -34.3533 -34.3408 -34.3408 2.8847 2.8847 2.8847 2.8847 4.5503 4.5503 4.5505 4.5505 6.0357 6.0357 6.0390 6.0390 6.3800 6.3800 6.3838 6.3838 7.4304 7.4304 7.4324 7.4324 7.7495 7.7495 7.7528 7.7528 8.1069 8.1069 8.1113 8.1113 8.9626 8.9626 8.9662 8.9662 9.4792 9.4792 9.4850 9.4850 9.6256 9.6256 9.6334 9.6334 9.8330 9.8330 9.8375 9.8375 10.0114 10.0114 10.0198 10.0198 10.1888 10.1888 10.1964 10.1964 10.6924 10.6924 10.6956 10.6956 10.7974 10.7974 10.8023 10.8023 10.9585 10.9585 10.9679 10.9679 11.0224 11.0224 11.0329 11.0329 11.2457 11.2457 11.2732 11.2732 11.4226 11.4226 11.4576 11.4576 11.7785 11.7785 11.8008 11.8008 11.9242 11.9242 11.9414 11.9414 12.0966 12.0966 12.1097 12.1097 12.6569 12.6569 12.6665 12.6665 12.8726 12.8726 12.8826 12.8826 13.0724 13.0724 13.0810 13.0810 13.1659 13.1659 13.1733 13.1733 13.4724 13.4724 13.4886 13.4886 13.5684 13.5684 13.5764 13.5764 13.7724 13.7724 13.7862 13.7862 14.2669 14.2669 14.2704 14.2704 14.6446 14.6446 14.6534 14.6534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9776 0.9776 0.9559 0.9559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 21664 PWs) bands (ev): -65.9666 -65.9666 -65.9666 -65.9666 -65.9450 -65.9450 -65.9450 -65.9450 -65.9043 -65.9043 -65.9043 -65.9043 -65.8782 -65.8782 -65.8782 -65.8782 -35.8096 -35.8096 -35.8096 -35.8096 -35.7663 -35.7663 -35.7663 -35.7663 -35.6901 -35.6901 -35.6901 -35.6901 -35.6381 -35.6381 -35.6381 -35.6381 -34.7312 -34.7312 -34.7312 -34.7312 -34.6066 -34.6066 -34.6066 -34.6066 -34.5643 -34.5643 -34.5643 -34.5643 -34.4825 -34.4825 -34.4825 -34.4825 -34.4466 -34.4466 -34.4466 -34.4466 -34.3902 -34.3902 -34.3902 -34.3902 -34.3721 -34.3721 -34.3721 -34.3721 -34.3466 -34.3466 -34.3466 -34.3466 3.3865 3.3865 3.3865 3.3865 3.6992 3.6992 3.6992 3.6992 6.3587 6.3587 6.3587 6.3587 6.8334 6.8334 6.8334 6.8334 6.9538 6.9538 6.9538 6.9538 7.1104 7.1104 7.1104 7.1104 8.9311 8.9311 8.9311 8.9311 8.9793 8.9793 8.9793 8.9793 9.4016 9.4016 9.4016 9.4016 9.4800 9.4800 9.4800 9.4800 10.0018 10.0018 10.0018 10.0018 10.1306 10.1306 10.1306 10.1306 10.2400 10.2400 10.2400 10.2400 10.7591 10.7591 10.7591 10.7591 10.8341 10.8341 10.8341 10.8341 10.8745 10.8745 10.8745 10.8745 11.0544 11.0544 11.0544 11.0544 11.0763 11.0763 11.0763 11.0763 11.5438 11.5438 11.5438 11.5438 11.6479 11.6479 11.6479 11.6479 12.0197 12.0197 12.0197 12.0197 12.2136 12.2136 12.2136 12.2136 12.6884 12.6884 12.6884 12.6884 12.9721 12.9721 12.9721 12.9721 13.0867 13.0867 13.0867 13.0867 13.1126 13.1126 13.1126 13.1126 13.5758 13.5758 13.5758 13.5758 13.5989 13.5989 13.5989 13.5989 13.7135 13.7135 13.7135 13.7135 13.8135 13.8135 13.8135 13.8135 15.3122 15.3122 15.3122 15.3122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8124 0.8124 0.8124 0.8124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 21560 PWs) bands (ev): -65.9715 -65.9715 -65.9590 -65.9590 -65.9447 -65.9447 -65.9324 -65.9324 -65.9118 -65.9118 -65.8980 -65.8980 -65.8837 -65.8837 -65.8681 -65.8681 -35.8221 -35.8195 -35.8033 -35.7947 -35.7756 -35.7687 -35.7535 -35.7456 -35.7122 -35.7054 -35.6842 -35.6819 -35.6581 -35.6450 -35.6240 -35.6218 -34.7445 -34.7387 -34.7017 -34.6962 -34.6621 -34.6411 -34.6223 -34.5983 -34.5735 -34.5464 -34.5381 -34.5175 -34.4989 -34.4961 -34.4868 -34.4782 -34.4543 -34.4531 -34.4359 -34.4159 -34.4125 -34.4061 -34.3867 -34.3816 -34.3787 -34.3694 -34.3685 -34.3622 -34.3618 -34.3473 -34.3436 -34.3403 2.4483 2.4483 3.8963 3.8991 4.1408 4.1458 4.4778 4.4797 5.5466 5.5481 5.8202 5.8239 6.1483 6.1509 6.8994 6.9011 7.2188 7.2194 7.4265 7.4275 7.7032 7.7080 8.4051 8.4125 8.5870 8.5879 8.6645 8.6648 8.6841 8.6963 9.0171 9.0234 9.2233 9.2268 9.3987 9.4110 9.5252 9.5289 9.5307 9.5406 9.5589 9.5723 9.8166 9.8198 9.9397 9.9490 9.9876 9.9908 10.1729 10.1798 10.3098 10.3153 10.4366 10.4447 10.6681 10.6733 10.7740 10.7769 10.8056 10.8220 10.8738 10.8751 11.0266 11.0294 11.0357 11.0363 11.2085 11.2229 11.2261 11.2271 11.2329 11.2383 11.3742 11.4056 11.6802 11.6898 11.7419 11.7419 11.8321 11.8599 11.8843 11.9086 11.9948 12.0066 12.1731 12.2011 12.2956 12.2974 12.3170 12.3300 12.3338 12.3617 12.7975 12.8099 12.9125 12.9193 13.0976 13.1143 13.1467 13.1529 13.1962 13.1981 13.2091 13.2209 13.3739 13.3756 13.4561 13.4767 13.5695 13.5862 13.6327 13.6392 13.8611 13.8673 13.9698 13.9804 14.3942 14.3983 14.5509 14.5542 14.6318 14.6496 14.6546 14.6656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 21622 PWs) bands (ev): -65.9664 -65.9664 -65.9664 -65.9664 -65.9434 -65.9434 -65.9434 -65.9434 -65.9029 -65.9029 -65.9029 -65.9029 -65.8776 -65.8776 -65.8776 -65.8776 -35.8116 -35.8116 -35.8075 -35.8075 -35.7697 -35.7697 -35.7628 -35.7628 -35.6924 -35.6924 -35.6878 -35.6878 -35.6410 -35.6410 -35.6353 -35.6353 -34.7506 -34.7506 -34.6977 -34.6977 -34.6435 -34.6435 -34.5937 -34.5937 -34.5755 -34.5755 -34.5254 -34.5254 -34.5076 -34.5076 -34.4744 -34.4744 -34.4596 -34.4596 -34.4277 -34.4277 -34.4077 -34.4077 -34.3802 -34.3802 -34.3734 -34.3734 -34.3663 -34.3663 -34.3546 -34.3546 -34.3420 -34.3420 3.0958 3.0958 3.0958 3.0958 4.5275 4.5275 4.5281 4.5281 5.1558 5.1558 5.1565 5.1565 6.4722 6.4722 6.4725 6.4725 7.4553 7.4553 7.4575 7.4575 8.2480 8.2480 8.2510 8.2510 8.5091 8.5091 8.5138 8.5138 9.0729 9.0729 9.0803 9.0803 9.3518 9.3518 9.3584 9.3584 9.6104 9.6104 9.6185 9.6185 9.7741 9.7741 9.7800 9.7800 10.0673 10.0673 10.0698 10.0698 10.2772 10.2772 10.2821 10.2821 10.4536 10.4536 10.4622 10.4622 10.7622 10.7622 10.7728 10.7728 10.9816 10.9816 10.9899 10.9899 11.0756 11.0756 11.0832 11.0832 11.2025 11.2025 11.2177 11.2177 11.4459 11.4459 11.4735 11.4735 11.8074 11.8074 11.8236 11.8236 11.9496 11.9496 11.9693 11.9693 12.2181 12.2181 12.2295 12.2295 12.4958 12.4958 12.5128 12.5128 12.8022 12.8022 12.8074 12.8074 13.0965 13.0965 13.1074 13.1074 13.2689 13.2689 13.2828 13.2828 13.4879 13.4879 13.4920 13.4920 13.5886 13.5886 13.6062 13.6062 13.8659 13.8659 13.8814 13.8814 14.3207 14.3207 14.3328 14.3328 14.8016 14.8016 14.8100 14.8100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 21624 PWs) bands (ev): -65.9651 -65.9651 -65.9651 -65.9651 -65.9483 -65.9483 -65.9483 -65.9483 -65.8971 -65.8971 -65.8971 -65.8971 -65.8801 -65.8801 -65.8801 -65.8801 -35.8070 -35.8070 -35.8035 -35.8035 -35.7783 -35.7783 -35.7715 -35.7715 -35.6814 -35.6814 -35.6785 -35.6785 -35.6466 -35.6466 -35.6410 -35.6410 -34.7600 -34.7600 -34.6897 -34.6897 -34.6339 -34.6339 -34.6004 -34.6004 -34.5669 -34.5669 -34.5381 -34.5381 -34.4975 -34.4975 -34.4876 -34.4876 -34.4500 -34.4500 -34.4348 -34.4348 -34.4096 -34.4096 -34.3750 -34.3750 -34.3720 -34.3720 -34.3659 -34.3659 -34.3543 -34.3543 -34.3439 -34.3439 3.5804 3.5804 3.5809 3.5809 3.8900 3.8900 3.8909 3.8909 5.3515 5.3515 5.3524 5.3524 5.7394 5.7394 5.7398 5.7398 8.1087 8.1087 8.1113 8.1113 8.1193 8.1193 8.1207 8.1207 9.0387 9.0387 9.0418 9.0418 9.0609 9.0609 9.0640 9.0640 9.4406 9.4406 9.4409 9.4409 9.5254 9.5254 9.5298 9.5298 9.9027 9.9027 9.9033 9.9033 9.9817 9.9817 9.9889 9.9889 10.3112 10.3112 10.3115 10.3115 10.3439 10.3439 10.3498 10.3498 10.6989 10.6989 10.7027 10.7027 10.8397 10.8397 10.8494 10.8494 11.1893 11.1893 11.2028 11.2028 11.2156 11.2156 11.2211 11.2211 11.5090 11.5090 11.5338 11.5338 11.5758 11.5758 11.5873 11.5873 12.1578 12.1578 12.1593 12.1593 12.2255 12.2255 12.2625 12.2625 12.6433 12.6433 12.6585 12.6585 12.6871 12.6871 12.6993 12.6993 13.1274 13.1274 13.1311 13.1311 13.3148 13.3148 13.3166 13.3166 13.5807 13.5807 13.5852 13.5852 13.7219 13.7219 13.7353 13.7353 13.9124 13.9124 13.9132 13.9132 14.0281 14.0281 14.0311 14.0311 14.9629 14.9629 14.9670 14.9670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9917 0.9917 0.9749 0.9749 0.8265 0.8265 0.6601 0.6601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 21584 PWs) bands (ev): -65.9583 -65.9583 -65.9583 -65.9583 -65.9583 -65.9583 -65.9583 -65.9583 -65.8852 -65.8852 -65.8852 -65.8852 -65.8852 -65.8852 -65.8852 -65.8852 -35.7954 -35.7954 -35.7954 -35.7954 -35.7954 -35.7954 -35.7813 -35.7813 -35.6632 -35.6632 -35.6632 -35.6632 -35.6632 -35.6632 -35.6508 -35.6508 -34.7703 -34.7703 -34.6437 -34.6437 -34.6437 -34.6437 -34.6437 -34.6437 -34.5239 -34.5239 -34.5239 -34.5239 -34.5239 -34.5239 -34.5089 -34.5089 -34.4314 -34.4314 -34.4314 -34.4314 -34.4314 -34.4314 -34.3659 -34.3659 -34.3644 -34.3644 -34.3644 -34.3644 -34.3644 -34.3644 -34.3446 -34.3446 4.0515 4.0515 4.0515 4.0515 4.0515 4.0515 4.0556 4.0556 4.8576 4.8576 4.8617 4.8617 4.8617 4.8617 4.8617 4.8617 8.7694 8.7694 8.7777 8.7777 8.7777 8.7777 8.7777 8.7777 9.1860 9.1860 9.1860 9.1860 9.1860 9.1860 9.1899 9.1899 9.5790 9.5790 9.5790 9.5790 9.5790 9.5790 9.5926 9.5926 9.8268 9.8268 9.8268 9.8268 9.8268 9.8268 9.8280 9.8280 10.0388 10.0388 10.0388 10.0388 10.0388 10.0388 10.0396 10.0396 10.6665 10.6665 10.6665 10.6665 10.6665 10.6665 10.6774 10.6774 11.3431 11.3431 11.3714 11.3714 11.3714 11.3714 11.3714 11.3714 11.4738 11.4738 11.4738 11.4738 11.4738 11.4738 11.5059 11.5059 12.2533 12.2533 12.2701 12.2701 12.2701 12.2701 12.2701 12.2701 12.6879 12.6879 12.7357 12.7357 12.7357 12.7357 12.7357 12.7357 13.1612 13.1612 13.1612 13.1612 13.1612 13.1612 13.1689 13.1689 13.9270 13.9270 13.9270 13.9270 13.9270 13.9270 13.9328 13.9328 14.2005 14.2005 14.2005 14.2005 14.2005 14.2005 14.2213 14.2213 14.6317 14.6317 14.6317 14.6317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8176 0.8176 0.1178 0.1178 0.1178 0.1178 0.1178 0.1178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.7083 ev ! total energy = -1699.68376937 Ry Harris-Foulkes estimate = -1699.68376937 Ry estimated scf accuracy < 1.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -1220.11875980 Ry hartree contribution = 673.70658521 Ry xc contribution = -213.93487154 Ry ewald contribution = -939.33622990 Ry smearing contrib. (-TS) = -0.00049333 Ry convergence has been achieved in 12 iterations Writing output data file Mn2Al3.save init_run : 10.51s CPU 7.38s WALL ( 1 calls) electrons : 323.24s CPU 244.52s WALL ( 1 calls) Called by init_run: wfcinit : 9.24s CPU 6.57s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 259.13s CPU 210.06s WALL ( 12 calls) sum_band : 54.64s CPU 28.58s WALL ( 12 calls) v_of_rho : 0.20s CPU 0.10s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.19s CPU 0.09s WALL ( 13 calls) newd : 9.52s CPU 5.86s WALL ( 13 calls) mix_rho : 0.24s CPU 0.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 2.16s CPU 1.13s WALL ( 250 calls) cegterg : 230.43s CPU 195.19s WALL ( 120 calls) Called by sum_band: sum_band:bec : 6.09s CPU 3.09s WALL ( 120 calls) addusdens : 2.25s CPU 1.59s WALL ( 12 calls) Called by *egterg: h_psi : 138.15s CPU 102.48s WALL ( 541 calls) s_psi : 19.97s CPU 19.85s WALL ( 541 calls) g_psi : 0.44s CPU 0.42s WALL ( 411 calls) cdiaghg : 38.55s CPU 39.33s WALL ( 531 calls) cegterg:over : 13.34s CPU 13.34s WALL ( 411 calls) cegterg:upda : 11.84s CPU 11.94s WALL ( 411 calls) cegterg:last : 5.04s CPU 5.05s WALL ( 126 calls) cdiaghg:chol : 2.54s CPU 2.63s WALL ( 531 calls) cdiaghg:inve : 1.96s CPU 1.94s WALL ( 531 calls) cdiaghg:para : 3.58s CPU 3.73s WALL ( 1062 calls) Called by h_psi: h_psi:vloc : 95.35s CPU 60.44s WALL ( 541 calls) h_psi:vnl : 41.38s CPU 40.94s WALL ( 541 calls) add_vuspsi : 20.78s CPU 20.95s WALL ( 541 calls) General routines calbec : 40.14s CPU 29.91s WALL ( 661 calls) fft : 0.49s CPU 0.26s WALL ( 243 calls) fftw : 112.22s CPU 67.69s WALL ( 304880 calls) Parallel routines fft_scatter : 41.62s CPU 29.52s WALL ( 305123 calls) PWSCF : 5m40.61s CPU 4m20.75s WALL This run was terminated on: 18:24: 5 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=