Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:49:47 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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 43 21 6 1271 435 70 Max 44 22 7 1274 449 75 Sum 1549 761 233 45769 15895 2601 bravais-lattice index = 14 lattice parameter (alat) = 5.4802 a.u. unit-cell volume = 164.5851 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 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)= 5.480205 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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) V 13.00 50.94150 V( 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0082305 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0082305 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0082305 k( 6) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0164609 k( 7) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0329218 k( 8) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0329218 k( 9) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0329218 k( 10) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0164609 k( 11) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0329218 k( 12) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0329218 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0164609 k( 14) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0329218 k( 15) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0164609 k( 16) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0109739 k( 17) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0329218 k( 18) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0329218 k( 19) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0329218 k( 20) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0329218 k( 21) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0658436 k( 22) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0658436 k( 23) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0329218 k( 24) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0658436 k( 25) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0329218 k( 26) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0109739 k( 27) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0329218 k( 28) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0329218 k( 29) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0329218 k( 30) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0658436 k( 31) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0329218 k( 32) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0109739 k( 33) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0329218 k( 34) = ( 0.3333333 0.4444444 0.4444444), wk = 0.0329218 k( 35) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0109739 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0082305 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0082305 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0082305 k( 6) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0164609 k( 7) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0329218 k( 8) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0329218 k( 9) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0329218 k( 10) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0164609 k( 11) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0329218 k( 12) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0329218 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0164609 k( 14) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0329218 k( 15) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0164609 k( 16) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0109739 k( 17) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0329218 k( 18) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0329218 k( 19) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0329218 k( 20) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0329218 k( 21) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0658436 k( 22) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0658436 k( 23) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0329218 k( 24) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0658436 k( 25) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0329218 k( 26) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0109739 k( 27) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0329218 k( 28) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0329218 k( 29) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0329218 k( 30) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0658436 k( 31) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0329218 k( 32) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0109739 k( 33) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0329218 k( 34) = ( 0.3333333 0.4444444 0.4444444), wk = 0.0329218 k( 35) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0109739 Dense grid: 45769 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 15895 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 112, 36) NL pseudopotentials 0.06 Mb ( 56, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1273) G-vector shells 0.00 Mb ( 309) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 112, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.07 Mb ( 68, 2, 36) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 27.99857, renormalised to 28.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 1.7 secs per-process dynamical memory: 20.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 3.0 secs total energy = -349.51190977 Ry Harris-Foulkes estimate = -350.64743182 Ry estimated scf accuracy < 1.37635807 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-03, avg # of iterations = 4.1 total cpu time spent up to now is 4.8 secs total energy = -348.94725143 Ry Harris-Foulkes estimate = -354.26733681 Ry estimated scf accuracy < 22.65979805 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-03, avg # of iterations = 4.5 total cpu time spent up to now is 6.6 secs total energy = -350.41986319 Ry Harris-Foulkes estimate = -350.44543316 Ry estimated scf accuracy < 0.05236340 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 4.7 total cpu time spent up to now is 8.4 secs total energy = -350.39648532 Ry Harris-Foulkes estimate = -350.45339804 Ry estimated scf accuracy < 0.23552371 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 4.5 total cpu time spent up to now is 10.1 secs total energy = -350.40875415 Ry Harris-Foulkes estimate = -350.46699026 Ry estimated scf accuracy < 0.64011400 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 4.4 total cpu time spent up to now is 11.5 secs total energy = -350.43907701 Ry Harris-Foulkes estimate = -350.43911551 Ry estimated scf accuracy < 0.00034849 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 3.7 total cpu time spent up to now is 13.1 secs total energy = -350.43918416 Ry Harris-Foulkes estimate = -350.43920273 Ry estimated scf accuracy < 0.00031645 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 1.1 total cpu time spent up to now is 14.0 secs total energy = -350.43916632 Ry Harris-Foulkes estimate = -350.43919059 Ry estimated scf accuracy < 0.00030296 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 1.0 total cpu time spent up to now is 14.9 secs total energy = -350.43917491 Ry Harris-Foulkes estimate = -350.43917599 Ry estimated scf accuracy < 0.00002975 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 3.8 total cpu time spent up to now is 16.2 secs total energy = -350.43917659 Ry Harris-Foulkes estimate = -350.43917711 Ry estimated scf accuracy < 0.00000417 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 2.5 total cpu time spent up to now is 17.4 secs total energy = -350.43917706 Ry Harris-Foulkes estimate = -350.43917707 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-10, avg # of iterations = 4.5 total cpu time spent up to now is 19.0 secs total energy = -350.43917713 Ry Harris-Foulkes estimate = -350.43917713 Ry estimated scf accuracy < 0.00000043 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-10, avg # of iterations = 1.0 total cpu time spent up to now is 19.9 secs total energy = -350.43917710 Ry Harris-Foulkes estimate = -350.43917713 Ry estimated scf accuracy < 0.00000036 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-10, avg # of iterations = 1.1 total cpu time spent up to now is 20.9 secs total energy = -350.43917711 Ry Harris-Foulkes estimate = -350.43917711 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 1.0 total cpu time spent up to now is 21.8 secs total energy = -350.43917711 Ry Harris-Foulkes estimate = -350.43917711 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 1.0 total cpu time spent up to now is 22.7 secs total energy = -350.43917711 Ry Harris-Foulkes estimate = -350.43917711 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 2.7 total cpu time spent up to now is 23.8 secs total energy = -350.43917711 Ry Harris-Foulkes estimate = -350.43917711 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-11, avg # of iterations = 1.6 total cpu time spent up to now is 24.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1935 PWs) bands (ev): -60.1294 -60.1294 -45.8052 -45.8052 -29.8711 -29.8711 -28.6635 -28.6635 -28.6635 -28.6635 -20.0712 -20.0712 -19.2334 -19.2334 -19.2334 -19.2334 10.8864 10.8864 14.4944 14.4944 14.4944 14.4944 17.6997 17.6997 17.6997 17.6997 17.7559 17.7559 19.7641 19.7641 19.7641 19.7641 21.1788 21.1788 21.1788 21.1788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1111 ( 1983 PWs) bands (ev): -60.1404 -60.1404 -45.8029 -45.8029 -29.8734 -29.8734 -28.6700 -28.6700 -28.6622 -28.6622 -20.0801 -20.0801 -19.2528 -19.2528 -19.2327 -19.2327 11.1457 11.1457 14.6221 14.6221 14.6273 14.6273 17.6442 17.6442 17.6755 17.6755 17.7851 17.7851 19.5734 19.5734 19.8171 19.8171 20.8116 20.8116 20.8516 20.8516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2222 ( 1980 PWs) bands (ev): -60.1374 -60.1374 -45.7971 -45.7971 -29.8789 -29.8789 -28.6851 -28.6851 -28.6583 -28.6583 -20.1043 -20.1043 -19.2992 -19.2992 -19.2307 -19.2307 11.8907 11.8907 14.9784 14.9784 15.0041 15.0041 17.6307 17.6307 17.6681 17.6681 18.0102 18.0102 19.0552 19.0552 20.0091 20.0091 20.0604 20.0604 20.1044 20.1044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 1984 PWs) bands (ev): -60.1351 -60.1351 -45.7904 -45.7904 -29.8855 -29.8855 -28.7019 -28.7019 -28.6538 -28.6538 -20.1356 -20.1356 -19.3476 -19.3476 -19.2285 -19.2285 12.9947 12.9947 15.2545 15.2545 15.6154 15.6154 17.6745 17.6745 17.7154 17.7154 18.2888 18.2888 18.3629 18.3629 19.2932 19.2932 19.3359 19.3359 20.1990 20.1990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4444 ( 1992 PWs) bands (ev): -60.1347 -60.1347 -45.7860 -45.7860 -29.8900 -29.8900 -28.7128 -28.7128 -28.6509 -28.6509 -20.1582 -20.1582 -19.3765 -19.3765 -19.2270 -19.2270 14.1997 14.1997 15.0721 15.0721 16.3501 16.3501 17.4756 17.4756 17.7684 17.7684 17.8166 17.8166 18.6562 18.6562 18.7660 18.7660 18.8039 18.8039 20.0581 20.0581 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 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.1111 ( 1985 PWs) bands (ev): -60.1398 -60.1398 -45.8005 -45.8005 -29.8757 -29.8757 -28.6727 -28.6727 -28.6645 -28.6645 -20.0882 -20.0882 -19.2621 -19.2621 -19.2411 -19.2411 11.3987 11.3987 14.7430 14.7430 14.7752 14.7752 17.4991 17.4991 17.6327 17.6327 17.9831 17.9831 19.5639 19.5639 19.7678 19.7678 20.3540 20.3540 20.5103 20.5103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.2222 ( 1982 PWs) bands (ev): -60.1367 -60.1367 -45.7945 -45.7945 -29.8816 -29.8816 -28.6871 -28.6871 -28.6625 -28.6625 -20.1106 -20.1106 -19.3039 -19.3039 -19.2419 -19.2419 12.1173 12.1173 15.0568 15.0568 15.1654 15.1654 17.3668 17.3668 17.5563 17.5563 18.2615 18.2615 19.2067 19.2067 19.6619 19.6619 19.8114 19.8114 19.9389 19.9389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.3333 ( 1986 PWs) bands (ev): -60.1346 -60.1346 -45.7876 -45.7876 -29.8886 -29.8886 -28.7044 -28.7044 -28.6588 -28.6588 -20.1396 -20.1396 -19.3507 -19.3507 -19.2391 -19.2391 13.1686 13.1686 15.3292 15.3292 15.7090 15.7090 17.3547 17.3547 17.4504 17.4504 18.2930 18.2930 18.6766 18.6766 19.1904 19.1904 19.3164 19.3164 20.1735 20.1735 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.4444 ( 1991 PWs) bands (ev): -60.1335 -60.1335 -45.7831 -45.7831 -29.8935 -29.8935 -28.7156 -28.7156 -28.6563 -28.6563 -20.1606 -20.1606 -19.3790 -19.3790 -19.2371 -19.2371 14.2941 14.2941 15.1241 15.1241 16.3518 16.3518 17.1576 17.1576 17.4811 17.4811 17.9328 17.9328 18.3467 18.3467 18.8924 18.8924 19.5288 19.5288 20.3457 20.3457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.2222 ( 1979 PWs) bands (ev): -60.1331 -60.1331 -45.7880 -45.7880 -29.8885 -29.8885 -28.6972 -28.6972 -28.6675 -28.6675 -20.1281 -20.1281 -19.3276 -19.3276 -19.2561 -19.2561 12.7428 12.7428 15.2025 15.2025 15.6267 15.6267 17.0494 17.0494 17.3948 17.3948 18.2525 18.2525 19.2819 19.2819 19.4207 19.4207 19.4436 19.4436 19.8496 19.8496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.3333 ( 1980 PWs) bands (ev): -60.1302 -60.1302 -45.7806 -45.7806 -29.8967 -29.8967 -28.7138 -28.7138 -28.6677 -28.6677 -20.1512 -20.1512 -19.3652 -19.3652 -19.2576 -19.2576 13.5951 13.5951 15.2505 15.2505 16.2066 16.2066 16.8953 16.8953 17.3352 17.3352 17.7217 17.7217 18.9839 18.9839 19.2880 19.2880 19.8173 19.8173 20.0576 20.0576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.4444 ( 1989 PWs) bands (ev): -60.1303 -60.1303 -45.7758 -45.7758 -29.9023 -29.9023 -28.7255 -28.7255 -28.6669 -28.6669 -20.1683 -20.1683 -19.3902 -19.3902 -19.2558 -19.2558 14.4072 14.4072 15.0094 15.0094 16.7218 16.7218 16.9333 16.9333 17.2257 17.2257 17.2848 17.2848 18.9826 18.9826 19.1668 19.1668 20.2973 20.2973 20.4475 20.4475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2003 PWs) bands (ev): -60.1328 -60.1328 -45.7726 -45.7726 -29.9063 -29.9063 -28.7295 -28.7295 -28.6729 -28.6729 -20.1676 -20.1676 -19.3913 -19.3913 -19.2655 -19.2655 14.0347 14.0347 14.9965 14.9965 16.5719 16.5719 16.9498 16.9498 17.0917 17.0917 17.6540 17.6540 19.1130 19.1130 19.5966 19.5966 19.9394 19.9394 20.4107 20.4107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.4444 ( 1992 PWs) bands (ev): -60.1280 -60.1280 -45.7674 -45.7674 -29.9127 -29.9127 -28.7412 -28.7412 -28.6743 -28.6743 -20.1801 -20.1801 -19.4108 -19.4108 -19.2658 -19.2658 14.3444 14.3444 14.7172 14.7172 16.4965 16.4965 16.6688 16.6688 17.6032 17.6032 18.1191 18.1191 19.2981 19.2981 19.6335 19.6335 20.3124 20.3124 20.9216 20.9216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4444 0.4444 ( 1987 PWs) bands (ev): -60.1252 -60.1252 -45.7619 -45.7619 -29.9197 -29.9197 -28.7530 -28.7530 -28.6770 -28.6770 -20.1897 -20.1897 -19.4270 -19.4270 -19.2673 -19.2673 14.2410 14.2410 14.5143 14.5143 16.2897 16.2897 16.3489 16.3489 18.6430 18.6430 19.0912 19.0912 19.5805 19.5805 19.8998 19.8998 19.9416 19.9416 21.2888 21.2888 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 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.1111 ( 1986 PWs) bands (ev): -60.1392 -60.1392 -45.7981 -45.7981 -29.8780 -29.8780 -28.6729 -28.6729 -28.6697 -28.6697 -20.0957 -20.0957 -19.2642 -19.2642 -19.2562 -19.2562 11.6459 11.6459 14.8893 14.8893 14.8910 14.8910 17.4390 17.4390 17.4611 17.4611 18.1865 18.1865 19.6446 19.6446 19.6599 19.6599 19.7584 19.7584 20.8532 20.8532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.2222 ( 1983 PWs) bands (ev): -60.1358 -60.1358 -45.7919 -45.7919 -29.8842 -29.8842 -28.6879 -28.6879 -28.6679 -28.6679 -20.1166 -20.1166 -19.3058 -19.3058 -19.2558 -19.2558 12.3442 12.3442 15.2206 15.2206 15.2441 15.2441 17.2652 17.2652 17.3404 17.3404 18.2729 18.2729 19.2936 19.2936 19.3333 19.3333 19.8776 19.8776 20.1439 20.1439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.3333 ( 1987 PWs) bands (ev): -60.1337 -60.1337 -45.7848 -45.7848 -29.8916 -29.8916 -28.7060 -28.7060 -28.6643 -28.6643 -20.1437 -20.1437 -19.3525 -19.3525 -19.2517 -19.2517 13.3529 13.3529 15.4870 15.4870 15.7183 15.7183 17.1649 17.1649 17.2524 17.2524 17.9345 17.9345 18.8962 18.8962 19.4378 19.4378 19.5034 19.5034 20.1307 20.1307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.4444 ( 1987 PWs) bands (ev): -60.1315 -60.1315 -45.7802 -45.7802 -29.8966 -29.8966 -28.7176 -28.7176 -28.6620 -28.6620 -20.1635 -20.1635 -19.3807 -19.3807 -19.2489 -19.2489 14.4166 14.4166 15.2290 15.2290 16.2746 16.2746 16.8863 16.8863 17.4312 17.4312 17.6829 17.6829 18.5808 18.5808 19.0072 19.0072 19.7146 19.7146 20.4210 20.4210 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 0.5583 0.5583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.2222 ( 1979 PWs) bands (ev): -60.1319 -60.1319 -45.7853 -45.7853 -29.8911 -29.8911 -28.6962 -28.6962 -28.6748 -28.6748 -20.1335 -20.1335 -19.3253 -19.3253 -19.2740 -19.2740 12.9680 12.9680 15.3877 15.3877 15.6817 15.6817 16.9868 16.9868 17.1594 17.1594 17.7860 17.7860 19.4917 19.4917 19.5762 19.5762 19.8146 19.8146 19.8483 19.8483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.3333 ( 1985 PWs) bands (ev): -60.1305 -60.1305 -45.7778 -45.7778 -29.8994 -29.8994 -28.7134 -28.7134 -28.6748 -28.6748 -20.1559 -20.1559 -19.3640 -19.3640 -19.2744 -19.2744 13.8088 13.8088 15.4552 15.4552 16.1673 16.1673 16.8048 16.8048 17.0939 17.0939 17.3455 17.3455 19.3187 19.3187 19.3725 19.3725 19.9554 19.9554 20.2502 20.2502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.4444 ( 1996 PWs) bands (ev): -60.1311 -60.1311 -45.7730 -45.7730 -29.9050 -29.9050 -28.7255 -28.7255 -28.6737 -28.6737 -20.1725 -20.1725 -19.3899 -19.3899 -19.2718 -19.2718 14.5923 14.5923 15.1946 15.1946 16.4727 16.4727 16.6983 16.6983 17.1528 17.1528 17.2970 17.2970 19.1348 19.1348 19.2099 19.2099 19.9435 19.9435 20.7701 20.7701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.3333 ( 1989 PWs) bands (ev): -60.1284 -60.1284 -45.7699 -45.7699 -29.9085 -29.9085 -28.7279 -28.7279 -28.6803 -28.6803 -20.1727 -20.1727 -19.3895 -19.3895 -19.2843 -19.2843 14.2677 14.2677 15.1947 15.1947 16.5214 16.5214 16.8609 16.8609 16.9090 16.9090 17.3333 17.3333 19.2940 19.2940 19.6654 19.6654 19.9181 19.9181 20.8936 20.8936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.4444 ( 1992 PWs) bands (ev): -60.1270 -60.1270 -45.7647 -45.7647 -29.9147 -29.9147 -28.7394 -28.7394 -28.6815 -28.6815 -20.1855 -20.1855 -19.4099 -19.4099 -19.2849 -19.2849 14.5570 14.5570 14.9146 14.9146 16.4277 16.4277 16.5472 16.5472 17.4813 17.4813 17.8260 17.8260 19.3523 19.3523 19.6970 19.6970 19.9701 19.9701 20.9289 20.9289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.4444 ( 2005 PWs) bands (ev): -60.1286 -60.1286 -45.7592 -45.7592 -29.9214 -29.9214 -28.7508 -28.7508 -28.6842 -28.6842 -20.1958 -20.1958 -19.4268 -19.4268 -19.2876 -19.2876 14.4487 14.4487 14.7168 14.7168 16.2401 16.2401 16.2906 16.2906 18.3894 18.3894 18.6044 18.6044 19.4621 19.4621 19.6681 19.6681 19.9969 19.9969 20.8947 20.8947 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 0.1829 0.1829 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.2222 ( 1983 PWs) bands (ev): -60.1302 -60.1302 -45.7786 -45.7786 -29.8981 -29.8981 -28.6950 -28.6950 -28.6921 -28.6921 -20.1488 -20.1488 -19.3230 -19.3230 -19.3140 -19.3140 13.5794 13.5794 15.8353 15.8353 15.8373 15.8373 16.8089 16.8089 16.8103 16.8103 17.0579 17.0579 19.7016 19.7016 19.7325 19.7325 20.2277 20.2277 20.2833 20.2834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.3333 ( 1991 PWs) bands (ev): -60.1292 -60.1292 -45.7709 -45.7709 -29.9063 -29.9063 -28.7141 -28.7141 -28.6907 -28.6907 -20.1692 -20.1692 -19.3649 -19.3649 -19.3112 -19.3112 14.3593 14.3593 15.9606 15.9606 16.0360 16.0360 16.6060 16.6060 16.7063 16.7063 16.8357 16.8357 19.5473 19.5473 19.7599 19.7599 19.8620 19.8620 20.5430 20.5430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.4444 ( 1993 PWs) bands (ev): -60.1278 -60.1278 -45.7658 -45.7658 -29.9119 -29.9119 -28.7272 -28.7272 -28.6888 -28.6888 -20.1843 -20.1843 -19.3929 -19.3929 -19.3067 -19.3067 14.9920 14.9920 15.5137 15.5137 16.2181 16.2181 16.4390 16.4390 16.9267 16.9267 17.1379 17.1379 19.3658 19.3658 19.5412 19.5412 19.7287 19.7287 20.7276 20.7276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.3333 ( 1989 PWs) bands (ev): -60.1257 -60.1257 -45.7629 -45.7629 -29.9145 -29.9145 -28.7240 -28.7240 -28.6989 -28.6989 -20.1870 -20.1870 -19.3851 -19.3851 -19.3306 -19.3306 14.9074 14.9074 15.6750 15.6750 16.3831 16.3831 16.4605 16.4605 16.7135 16.7135 16.7711 16.7711 19.5331 19.5331 19.7846 19.7846 19.9737 19.9737 20.5512 20.5512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.4444 ( 1990 PWs) bands (ev): -60.1240 -60.1240 -45.7577 -45.7577 -29.9201 -29.9201 -28.7354 -28.7354 -28.6992 -28.6992 -20.2003 -20.2003 -19.4082 -19.4082 -19.3312 -19.3312 15.1231 15.1231 15.3930 15.3930 16.2926 16.2926 16.3400 16.3400 17.0693 17.0693 17.2886 17.2886 19.4588 19.4588 19.6511 19.6511 19.9918 19.9918 20.7393 20.7393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.4444 0.4444 ( 2001 PWs) bands (ev): -60.1248 -60.1248 -45.7524 -45.7524 -29.9258 -29.9258 -28.7448 -28.7448 -28.7018 -28.7018 -20.2123 -20.2123 -19.4261 -19.4261 -19.3374 -19.3374 15.0213 15.0213 15.2425 15.2425 16.1604 16.1604 16.2011 16.2011 17.7084 17.7084 17.7335 17.7335 19.4713 19.4713 19.4874 19.4874 20.2306 20.2306 20.8256 20.8256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 1980 PWs) bands (ev): -60.1204 -60.1204 -45.7549 -45.7549 -29.9217 -29.9217 -28.7206 -28.7206 -28.7185 -28.7185 -20.2057 -20.2057 -19.3808 -19.3808 -19.3793 -19.3793 15.6826 15.6826 15.8457 15.8457 16.2651 16.2651 16.2754 16.2754 16.5603 16.5603 16.5656 16.5656 19.6099 19.6099 19.6164 19.6164 20.3967 20.3967 20.3983 20.3983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.4444 ( 1982 PWs) bands (ev): -60.1192 -60.1192 -45.7497 -45.7497 -29.9266 -29.9266 -28.7329 -28.7329 -28.7166 -28.7166 -20.2194 -20.2194 -19.4105 -19.4105 -19.3766 -19.3766 15.6612 15.6612 15.7584 15.7584 16.2505 16.2505 16.3608 16.3608 16.6605 16.6605 16.9335 16.9335 19.5150 19.5150 19.5304 19.5304 20.3600 20.3600 20.7219 20.7219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.4444 ( 1976 PWs) bands (ev): -60.1160 -60.1160 -45.7445 -45.7445 -29.9310 -29.9310 -28.7379 -28.7379 -28.7210 -28.7210 -20.2333 -20.2333 -19.4253 -19.4253 -19.3913 -19.3913 15.7170 15.7170 15.8511 15.8511 16.1396 16.1396 16.2492 16.2492 16.9571 16.9571 17.0482 17.0482 19.4426 19.4426 19.5013 19.5013 20.5653 20.5653 20.8327 20.8327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4444 0.4444 ( 1968 PWs) bands (ev): -60.1122 -60.1122 -45.7394 -45.7394 -29.9347 -29.9347 -28.7337 -28.7337 -28.7330 -28.7330 -20.2483 -20.2483 -19.4254 -19.4254 -19.4243 -19.4243 16.0250 16.0250 16.2345 16.2345 16.2445 16.2445 16.5306 16.5306 16.5390 16.5390 16.5712 16.5712 19.4405 19.4405 19.4431 19.4431 20.8445 20.8445 20.8454 20.8454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.5840 ev ! total energy = -350.43917711 Ry Harris-Foulkes estimate = -350.43917711 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.50247499 Ry hartree contribution = 76.16824224 Ry xc contribution = -43.04708670 Ry ewald contribution = -261.05777779 Ry smearing contrib. (-TS) = -0.00007987 Ry convergence has been achieved in 18 iterations Writing output data file MnV.save init_run : 0.45s CPU 0.51s WALL ( 1 calls) electrons : 22.40s CPU 23.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.33s CPU 0.36s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 18.70s CPU 19.38s WALL ( 18 calls) sum_band : 3.00s CPU 3.08s WALL ( 18 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 19 calls) v_h : 0.00s CPU 0.00s WALL ( 19 calls) v_xc : 0.04s CPU 0.05s WALL ( 19 calls) newd : 0.60s CPU 0.61s WALL ( 19 calls) mix_rho : 0.04s CPU 0.04s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 1295 calls) cegterg : 18.16s CPU 18.45s WALL ( 630 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.64s WALL ( 630 calls) addusdens : 0.28s CPU 0.29s WALL ( 18 calls) Called by *egterg: h_psi : 9.50s CPU 9.41s WALL ( 2402 calls) s_psi : 0.28s CPU 0.32s WALL ( 2402 calls) g_psi : 0.02s CPU 0.02s WALL ( 1737 calls) cdiaghg : 7.41s CPU 7.48s WALL ( 2367 calls) cegterg:over : 0.39s CPU 0.48s WALL ( 1737 calls) cegterg:upda : 0.32s CPU 0.35s WALL ( 1737 calls) cegterg:last : 0.14s CPU 0.18s WALL ( 630 calls) cdiaghg:chol : 0.37s CPU 0.39s WALL ( 2367 calls) cdiaghg:inve : 0.14s CPU 0.16s WALL ( 2367 calls) cdiaghg:para : 0.44s CPU 0.48s WALL ( 4734 calls) Called by h_psi: h_psi:vloc : 8.10s CPU 8.15s WALL ( 2402 calls) h_psi:vnl : 1.39s CPU 1.25s WALL ( 2402 calls) add_vuspsi : 0.75s CPU 0.68s WALL ( 2402 calls) General routines calbec : 0.84s CPU 0.77s WALL ( 3032 calls) fft : 0.14s CPU 0.12s WALL ( 573 calls) ffts : 0.01s CPU 0.01s WALL ( 148 calls) fftw : 8.78s CPU 8.95s WALL ( 268072 calls) interpolate : 0.08s CPU 0.04s WALL ( 148 calls) Parallel routines fft_scatter : 5.69s CPU 5.82s WALL ( 268793 calls) PWSCF : 24.68s CPU 26.39s WALL This run was terminated on: 20:50:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=