Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:23:31 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 53 39 11 1781 1125 177 Max 54 40 12 1786 1136 180 Sum 1941 1433 421 64229 40747 6451 bravais-lattice index = 14 lattice parameter (alat) = 7.5060 a.u. unit-cell volume = 422.8869 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.505992 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Pt 10.00 195.08400 Pt( 1.00) N 5.00 14.00670 N( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 64229 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 40747 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 308, 72) NL pseudopotentials 0.35 Mb ( 154, 150) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1786) G-vector shells 0.00 Mb ( 401) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 308, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.33 Mb ( 150, 2, 72) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 59.99826, renormalised to 60.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 35.5 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 6.7 secs total energy = -698.99603956 Ry Harris-Foulkes estimate = -700.77695542 Ry estimated scf accuracy < 2.19923242 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 4.5 total cpu time spent up to now is 12.2 secs total energy = -698.37695631 Ry Harris-Foulkes estimate = -702.00753619 Ry estimated scf accuracy < 10.27196581 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 3.1 total cpu time spent up to now is 15.9 secs total energy = -700.09113648 Ry Harris-Foulkes estimate = -700.35558258 Ry estimated scf accuracy < 1.00783167 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 2.1 total cpu time spent up to now is 18.7 secs total energy = -700.17750319 Ry Harris-Foulkes estimate = -700.22596143 Ry estimated scf accuracy < 0.16305117 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 3.4 total cpu time spent up to now is 22.2 secs total energy = -700.20982688 Ry Harris-Foulkes estimate = -700.21445134 Ry estimated scf accuracy < 0.01936630 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-05, avg # of iterations = 3.0 total cpu time spent up to now is 25.4 secs total energy = -700.21244374 Ry Harris-Foulkes estimate = -700.21252049 Ry estimated scf accuracy < 0.00035318 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-07, avg # of iterations = 4.7 total cpu time spent up to now is 29.9 secs total energy = -700.21263780 Ry Harris-Foulkes estimate = -700.21266060 Ry estimated scf accuracy < 0.00011599 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 1.4 total cpu time spent up to now is 32.5 secs total energy = -700.21264727 Ry Harris-Foulkes estimate = -700.21264856 Ry estimated scf accuracy < 0.00000310 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-09, avg # of iterations = 4.5 total cpu time spent up to now is 37.0 secs total energy = -700.21264853 Ry Harris-Foulkes estimate = -700.21264965 Ry estimated scf accuracy < 0.00000431 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-09, avg # of iterations = 2.1 total cpu time spent up to now is 40.0 secs total energy = -700.21264915 Ry Harris-Foulkes estimate = -700.21264920 Ry estimated scf accuracy < 0.00000032 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-10, avg # of iterations = 3.5 total cpu time spent up to now is 43.3 secs total energy = -700.21264917 Ry Harris-Foulkes estimate = -700.21264919 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-11, avg # of iterations = 2.3 total cpu time spent up to now is 46.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5137 PWs) bands (ev): -63.3288 -63.3288 -63.3086 -63.3086 -63.3086 -63.3086 -33.1292 -33.1292 -33.1292 -33.1292 -33.0223 -33.0223 -32.0407 -32.0407 -31.9218 -31.9218 -31.9218 -31.9218 -31.7530 -31.7530 -31.7530 -31.7530 -31.7508 -31.7508 -1.0105 -1.0105 8.7899 8.7899 10.7388 10.7388 10.7388 10.7388 11.1903 11.1903 11.2025 11.2025 11.2025 11.2025 11.5422 11.5422 11.5422 11.5422 11.7729 11.7729 13.8592 13.8592 13.8592 13.8592 14.0963 14.0963 15.2486 15.2486 15.2486 15.2486 15.8210 15.8210 15.8210 15.8210 16.3860 16.3860 16.4108 16.4108 16.4108 16.4108 16.4233 16.4233 16.5057 16.5057 16.5057 16.5057 16.7143 16.7143 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 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 0.1667 ( 5117 PWs) bands (ev): -63.3373 -63.3373 -63.3031 -63.3031 -63.3004 -63.3004 -33.1288 -33.1288 -33.1228 -33.1228 -33.0289 -33.0289 -32.0330 -32.0330 -31.9273 -31.9273 -31.9197 -31.9197 -31.7566 -31.7566 -31.7551 -31.7551 -31.7514 -31.7514 -0.9022 -0.9022 8.8954 8.8954 10.5627 10.5627 10.7485 10.7485 10.7493 10.7493 10.9662 10.9662 11.1471 11.1471 11.7054 11.7054 11.9619 11.9619 12.1591 12.1591 13.7547 13.7547 13.9104 13.9104 14.1160 14.1160 15.2283 15.2283 15.2797 15.2797 15.6412 15.6412 15.7422 15.7422 16.1011 16.1011 16.1549 16.1549 16.3278 16.3278 16.3915 16.3915 16.4416 16.4416 16.4668 16.4668 16.5842 16.5842 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 0.9098 0.9098 0.0060 0.0060 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 0.3333 ( 5122 PWs) bands (ev): -63.3365 -63.3365 -63.3087 -63.3087 -63.2971 -63.2971 -33.1284 -33.1284 -33.1066 -33.1066 -33.0454 -33.0454 -32.0142 -32.0142 -31.9422 -31.9422 -31.9156 -31.9156 -31.7635 -31.7635 -31.7600 -31.7600 -31.7521 -31.7521 -0.6703 -0.6703 8.6452 8.6452 10.4097 10.4097 10.4573 10.4573 10.5387 10.5387 11.1584 11.1584 11.5024 11.5024 11.9928 11.9928 12.5251 12.5251 12.8103 12.8103 13.4538 13.4538 13.8270 13.8270 14.1149 14.1149 14.6836 14.6836 15.0830 15.0830 15.3640 15.3640 15.4180 15.4180 15.4633 15.4633 15.6379 15.6379 16.0470 16.0470 16.2394 16.2394 16.2830 16.2830 16.4758 16.4758 16.5542 16.5542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9279 0.9279 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 ( 5078 PWs) bands (ev): -63.3272 -63.3272 -63.3098 -63.3098 -63.2924 -63.2924 -33.1281 -33.1281 -33.0934 -33.0934 -33.0586 -33.0586 -32.0000 -32.0000 -31.9544 -31.9544 -31.9133 -31.9133 -31.7668 -31.7668 -31.7626 -31.7626 -31.7523 -31.7523 -0.5449 -0.5449 8.3224 8.3224 10.2898 10.2898 10.3324 10.3324 10.8766 10.8766 11.2961 11.2961 12.0762 12.0762 12.1912 12.1912 12.5872 12.5872 13.2538 13.2538 13.4192 13.4192 13.6378 13.6378 13.7176 13.7176 13.8892 13.8892 14.8844 14.8844 15.3039 15.3039 15.3215 15.3215 15.3688 15.3688 15.7529 15.7529 15.7649 15.7649 16.1718 16.1718 16.2145 16.2145 16.4912 16.4912 16.5597 16.5597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 5119 PWs) bands (ev): -63.3345 -63.3345 -63.3048 -63.3048 -63.3019 -63.3019 -33.1270 -33.1270 -33.1191 -33.1191 -33.0348 -33.0348 -32.0263 -32.0263 -31.9299 -31.9299 -31.9205 -31.9205 -31.7653 -31.7653 -31.7552 -31.7552 -31.7475 -31.7475 -0.7944 -0.7944 9.0174 9.0174 10.2548 10.2548 10.5008 10.5008 10.6153 10.6153 11.0705 11.0705 11.2164 11.2164 11.7924 11.7924 12.1477 12.1477 12.3778 12.3778 13.6789 13.6789 13.9744 13.9744 14.1725 14.1725 15.1611 15.1611 15.1982 15.1982 15.3544 15.3544 15.5545 15.5545 15.8992 15.8992 16.1284 16.1284 16.2029 16.2029 16.2945 16.2945 16.4275 16.4275 16.5273 16.5273 16.6650 16.6650 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 0.9998 0.9998 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 0.1667 0.3333 ( 5115 PWs) bands (ev): -63.3317 -63.3317 -63.3077 -63.3077 -63.3004 -63.3004 -33.1258 -33.1258 -33.1056 -33.1056 -33.0502 -33.0502 -32.0094 -32.0094 -31.9428 -31.9428 -31.9179 -31.9179 -31.7749 -31.7749 -31.7584 -31.7584 -31.7445 -31.7445 -0.5631 -0.5631 8.7506 8.7506 9.9196 9.9196 10.3763 10.3763 10.5628 10.5628 11.2583 11.2583 11.5857 11.5857 12.0626 12.0626 12.4772 12.4772 12.8135 12.8135 13.5423 13.5423 13.7031 13.7031 14.1786 14.1786 14.6293 14.6293 14.9420 14.9420 15.0927 15.0927 15.3884 15.3884 15.5414 15.5414 15.8438 15.8438 16.0836 16.0836 16.1455 16.1455 16.3360 16.3360 16.5706 16.5706 16.6421 16.6421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 5090 PWs) bands (ev): -63.3261 -63.3261 -63.3108 -63.3108 -63.2955 -63.2955 -33.1255 -33.1255 -33.0940 -33.0940 -33.0624 -33.0624 -31.9968 -31.9968 -31.9536 -31.9536 -31.9161 -31.9161 -31.7789 -31.7789 -31.7601 -31.7601 -31.7437 -31.7437 -0.4380 -0.4380 8.4025 8.4025 9.8657 9.8657 10.2774 10.2774 10.9145 10.9145 11.3862 11.3862 11.9381 11.9381 12.2597 12.2597 12.4660 12.4660 13.0096 13.0096 13.3740 13.3740 13.7189 13.7189 13.8988 13.8988 14.1445 14.1445 14.7445 14.7445 15.1402 15.1402 15.2982 15.2982 15.4856 15.4856 15.8179 15.8179 15.9752 15.9752 16.0062 16.0062 16.3107 16.3107 16.5116 16.5116 16.5970 16.5970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.3333 0.3333 ( 5125 PWs) bands (ev): -63.3270 -63.3270 -63.3099 -63.3099 -63.3052 -63.3052 -33.1212 -33.1212 -33.1006 -33.1006 -33.0622 -33.0622 -31.9975 -31.9975 -31.9474 -31.9474 -31.9214 -31.9214 -31.7856 -31.7856 -31.7614 -31.7614 -31.7355 -31.7355 -0.3329 -0.3329 8.8409 8.8409 9.0759 9.0759 10.2620 10.2620 10.7707 10.7707 11.4057 11.4057 11.8382 11.8382 12.2054 12.2054 12.5194 12.5194 12.7806 12.7806 13.3732 13.3732 13.7178 13.7178 14.4262 14.4262 14.5270 14.5270 14.7093 14.7093 14.7380 14.7380 15.2057 15.2057 15.6340 15.6340 15.8224 15.8224 15.8798 15.8798 15.9497 15.9497 16.4254 16.4254 16.6468 16.6468 16.9496 16.9496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9446 0.9446 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 0.3333-0.5000 ( 5134 PWs) bands (ev): -63.3211 -63.3211 -63.3148 -63.3148 -63.3085 -63.3085 -33.1196 -33.1196 -33.0943 -33.0943 -33.0714 -33.0714 -31.9894 -31.9894 -31.9529 -31.9529 -31.9221 -31.9221 -31.7896 -31.7896 -31.7630 -31.7630 -31.7322 -31.7322 -0.2085 -0.2085 8.5367 8.5367 9.0021 9.0021 10.2026 10.2026 11.0528 11.0528 11.5071 11.5071 11.7542 11.7542 12.4189 12.4189 12.5069 12.5069 12.9607 12.9607 13.2281 13.2281 13.8170 13.8170 14.0244 14.0244 14.4991 14.4991 14.6686 14.6686 14.7233 14.7233 15.1801 15.1801 15.4196 15.4196 15.6820 15.6820 15.8318 15.8318 16.1469 16.1469 16.4962 16.4962 16.6683 16.6683 16.8334 16.8334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3335 0.3335 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 ( 5112 PWs) bands (ev): -63.3126 -63.3126 -63.3125 -63.3125 -63.3125 -63.3125 -33.1161 -33.1161 -33.0928 -33.0928 -33.0779 -33.0779 -31.9846 -31.9846 -31.9532 -31.9532 -31.9251 -31.9251 -31.7934 -31.7934 -31.7646 -31.7646 -31.7276 -31.7276 -0.0842 -0.0842 8.5776 8.5776 8.6057 8.6057 10.1647 10.1647 11.1536 11.1536 11.4482 11.4482 11.8039 11.8039 12.4305 12.4305 12.7570 12.7570 13.1367 13.1367 13.3861 13.3861 13.5142 13.5142 13.9230 13.9230 14.4471 14.4471 14.5060 14.5060 15.0185 15.0185 15.1265 15.1265 15.2746 15.2746 15.4494 15.4494 15.6689 15.6689 16.3132 16.3132 16.6990 16.6990 16.9056 16.9056 17.0123 17.0123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5671 0.5671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 5125 PWs) bands (ev): -63.3346 -63.3346 -63.3041 -63.3041 -63.3041 -63.3041 -33.1262 -33.1262 -33.1151 -33.1151 -33.0404 -33.0404 -32.0205 -32.0205 -31.9319 -31.9319 -31.9216 -31.9216 -31.7749 -31.7749 -31.7489 -31.7489 -31.7479 -31.7479 -0.6866 -0.6866 9.1456 9.1456 10.0414 10.0414 10.1015 10.1015 10.5663 10.5663 11.2389 11.2389 11.2752 11.2752 12.0200 12.0200 12.0860 12.0860 12.5629 12.5629 13.5560 13.5560 14.0690 14.0690 14.2200 14.2200 15.0246 15.0246 15.2276 15.2276 15.2585 15.2585 15.3094 15.3094 15.4326 15.4326 15.8447 15.8447 16.2267 16.2267 16.3880 16.3880 16.4316 16.4316 16.7982 16.7982 16.8829 16.8829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 5121 PWs) bands (ev): -63.3304 -63.3304 -63.3085 -63.3085 -63.3024 -63.3024 -33.1255 -33.1255 -33.1034 -33.1034 -33.0543 -33.0543 -32.0060 -32.0060 -31.9425 -31.9425 -31.9199 -31.9199 -31.7863 -31.7863 -31.7501 -31.7501 -31.7428 -31.7428 -0.4550 -0.4550 8.8119 8.8119 9.7970 9.7970 9.8507 9.8507 10.6732 10.6732 11.3704 11.3704 11.6409 11.6409 12.1953 12.1953 12.4307 12.4307 12.7892 12.7892 13.3683 13.3683 13.9970 13.9970 14.1146 14.1146 14.5646 14.5646 14.8572 14.8572 15.0651 15.0651 15.3421 15.3421 15.4266 15.4266 15.6029 15.6029 16.1218 16.1218 16.2901 16.2901 16.3223 16.3223 16.7322 16.7322 17.0423 17.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 5108 PWs) bands (ev): -63.3242 -63.3242 -63.3124 -63.3124 -63.3007 -63.3007 -33.1253 -33.1253 -33.0935 -33.0935 -33.0652 -33.0652 -31.9957 -31.9957 -31.9515 -31.9515 -31.9183 -31.9183 -31.7908 -31.7908 -31.7510 -31.7510 -31.7410 -31.7410 -0.3300 -0.3300 8.4335 8.4335 9.6886 9.6886 9.9027 9.9027 10.9828 10.9828 11.4357 11.4357 11.8048 11.8048 12.3265 12.3265 12.5449 12.5449 12.9924 12.9924 13.2075 13.2075 13.8805 13.8805 13.9883 13.9883 14.1524 14.1524 14.9041 14.9041 14.9296 14.9296 15.2286 15.2286 15.5108 15.5108 15.7995 15.7995 16.0008 16.0008 16.1949 16.1949 16.2221 16.2221 16.3868 16.3868 17.1082 17.1082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 5103 PWs) bands (ev): -63.3232 -63.3232 -63.3083 -63.3083 -63.3043 -63.3043 -33.1251 -33.1251 -33.0968 -33.0968 -33.0645 -33.0645 -31.9980 -31.9980 -31.9443 -31.9443 -31.9227 -31.9227 -31.7990 -31.7990 -31.7480 -31.7480 -31.7347 -31.7347 -0.2226 -0.2226 8.8302 8.8302 8.9571 8.9571 9.7000 9.7000 10.9127 10.9127 11.5029 11.5029 11.7943 11.7943 12.2816 12.2816 12.6041 12.6041 12.7039 12.7039 13.3960 13.3960 14.0003 14.0003 14.2816 14.2816 14.4537 14.4537 14.5936 14.5936 15.0716 15.0716 15.2134 15.2134 15.2999 15.2999 15.7270 15.7270 16.0740 16.0740 16.2092 16.2092 16.2883 16.2883 17.0422 17.0422 17.3369 17.3369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 5116 PWs) bands (ev): -63.3202 -63.3202 -63.3131 -63.3131 -63.3060 -63.3060 -33.1250 -33.1250 -33.0907 -33.0907 -33.0724 -33.0724 -31.9932 -31.9932 -31.9470 -31.9470 -31.9232 -31.9232 -31.8039 -31.8039 -31.7483 -31.7483 -31.7310 -31.7310 -0.0971 -0.0971 8.4744 8.4744 8.8941 8.8941 9.6581 9.6581 11.1576 11.1576 11.5178 11.5178 11.7300 11.7300 12.3976 12.3976 12.5459 12.5459 12.9979 12.9979 13.4641 13.4641 13.9238 13.9238 14.1303 14.1303 14.3367 14.3367 14.6233 14.6233 14.9547 14.9547 15.1556 15.1556 15.4340 15.4340 15.8298 15.8298 15.9938 15.9938 16.0448 16.0448 16.4359 16.4359 16.7131 16.7131 17.4979 17.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 5116 PWs) bands (ev): -63.3130 -63.3130 -63.3130 -63.3130 -63.3130 -63.3130 -33.1250 -33.1250 -33.0870 -33.0870 -33.0780 -33.0780 -31.9917 -31.9917 -31.9447 -31.9447 -31.9259 -31.9259 -31.8087 -31.8087 -31.7483 -31.7483 -31.7263 -31.7263 0.0291 0.0291 8.4719 8.4719 8.4989 8.4989 9.5778 9.5778 11.2555 11.2555 11.5335 11.5335 11.7046 11.7046 12.3162 12.3162 12.6931 12.6931 13.3671 13.3671 13.5262 13.5262 13.8133 13.8133 14.1936 14.1936 14.3886 14.3886 14.4385 14.4385 14.8952 14.8952 15.2825 15.2825 15.3693 15.3693 15.8209 15.8209 15.8397 15.8397 15.9023 15.9023 16.8672 16.8672 16.9805 16.9805 17.2513 17.2513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 5082 PWs) bands (ev): -63.3161 -63.3161 -63.3065 -63.3065 -63.3065 -63.3065 -33.1311 -33.1311 -33.0898 -33.0898 -33.0703 -33.0703 -31.9985 -31.9985 -31.9391 -31.9391 -31.9249 -31.9249 -31.8140 -31.8140 -31.7332 -31.7332 -31.7332 -31.7332 0.0149 0.0149 8.7350 8.7350 8.7581 8.7581 8.8359 8.8359 11.1447 11.1447 11.5839 11.5839 11.6975 11.6975 12.3057 12.3057 12.6176 12.6176 12.8768 12.8768 13.7375 13.7375 14.2699 14.2699 14.3568 14.3568 14.4542 14.4542 14.4834 14.4834 14.9000 14.9000 15.3980 15.3980 15.5898 15.5898 15.6010 15.6010 16.1770 16.1770 16.2723 16.2723 16.3878 16.3878 17.4301 17.4301 17.4384 17.4384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 5104 PWs) bands (ev): -63.3139 -63.3139 -63.3116 -63.3116 -63.3092 -63.3092 -33.1338 -33.1338 -33.0849 -33.0849 -33.0751 -33.0751 -31.9987 -31.9987 -31.9374 -31.9374 -31.9256 -31.9256 -31.8196 -31.8196 -31.7325 -31.7325 -31.7277 -31.7277 0.1439 0.1439 8.3537 8.3537 8.6537 8.6537 8.7836 8.7836 11.3082 11.3082 11.5129 11.5129 11.6283 11.6283 12.2436 12.2436 12.7179 12.7179 13.0741 13.0741 14.0252 14.0252 14.2641 14.2641 14.3904 14.3904 14.4541 14.4541 14.6343 14.6343 14.7370 14.7370 15.4398 15.4398 15.7002 15.7002 15.8033 15.8033 16.2701 16.2701 16.3026 16.3026 16.3157 16.3157 16.6767 16.6767 17.9943 17.9943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1161 0.1161 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 5092 PWs) bands (ev): -63.3104 -63.3104 -63.3104 -63.3104 -63.3104 -63.3104 -33.1376 -33.1376 -33.0807 -33.0807 -33.0783 -33.0783 -32.0008 -32.0008 -31.9329 -31.9329 -31.9272 -31.9272 -31.8253 -31.8253 -31.7294 -31.7294 -31.7235 -31.7235 0.2754 0.2754 8.2856 8.2856 8.3091 8.3091 8.6358 8.6358 11.3595 11.3595 11.5195 11.5195 11.5433 11.5433 12.1402 12.1402 12.8658 12.8658 13.1567 13.1567 14.3330 14.3330 14.4115 14.4115 14.4609 14.4609 14.5928 14.5928 14.7606 14.7606 14.8761 14.8761 15.6541 15.6541 15.6861 15.6861 15.8119 15.8119 16.1935 16.1935 16.2142 16.2142 16.6802 16.6802 16.8115 16.8115 16.9157 16.9157 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 0.7961 0.7961 0.2702 0.2702 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 ( 5040 PWs) bands (ev): -63.3051 -63.3051 -63.3051 -63.3051 -63.3051 -63.3051 -33.1428 -33.1428 -33.0784 -33.0784 -33.0784 -33.0784 -32.0041 -32.0041 -31.9279 -31.9279 -31.9279 -31.9279 -31.8313 -31.8313 -31.7220 -31.7220 -31.7220 -31.7220 0.4101 0.4101 8.2020 8.2020 8.2020 8.2020 8.2364 8.2364 11.3559 11.3559 11.4847 11.4847 11.4847 11.4847 12.0638 12.0638 13.0665 13.0665 13.0665 13.0665 14.4652 14.4652 14.4652 14.4652 14.5233 14.5233 14.9357 14.9357 15.6378 15.6378 15.6378 15.6378 15.7440 15.7440 15.7440 15.7440 15.9192 15.9192 16.3548 16.3548 16.3548 16.3548 16.3590 16.3590 16.4065 16.4065 16.4065 16.4065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9281 0.9281 0.9281 0.9281 0.0052 0.0052 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.6726 ev ! total energy = -700.21264918 Ry Harris-Foulkes estimate = -700.21264918 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -289.35261170 Ry hartree contribution = 179.74465887 Ry xc contribution = -97.14868261 Ry ewald contribution = -493.45572806 Ry smearing contrib. (-TS) = -0.00028569 Ry convergence has been achieved in 12 iterations Writing output data file Mn3PtN.save init_run : 1.25s CPU 1.33s WALL ( 1 calls) electrons : 42.82s CPU 43.46s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.08s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 36.83s CPU 37.39s WALL ( 12 calls) sum_band : 5.16s CPU 5.21s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 0.74s CPU 0.76s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.12s WALL ( 500 calls) cegterg : 35.34s CPU 35.78s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.32s WALL ( 240 calls) addusdens : 0.30s CPU 0.32s WALL ( 12 calls) Called by *egterg: h_psi : 23.06s CPU 23.43s WALL ( 1002 calls) s_psi : 0.78s CPU 0.77s WALL ( 1002 calls) g_psi : 0.06s CPU 0.05s WALL ( 742 calls) cdiaghg : 8.61s CPU 8.73s WALL ( 982 calls) cegterg:over : 1.26s CPU 1.27s WALL ( 742 calls) cegterg:upda : 1.02s CPU 1.02s WALL ( 742 calls) cegterg:last : 0.39s CPU 0.37s WALL ( 240 calls) cdiaghg:chol : 0.45s CPU 0.51s WALL ( 982 calls) cdiaghg:inve : 0.32s CPU 0.34s WALL ( 982 calls) cdiaghg:para : 0.60s CPU 0.59s WALL ( 1964 calls) Called by h_psi: h_psi:vloc : 20.04s CPU 20.35s WALL ( 1002 calls) h_psi:vnl : 2.92s CPU 3.00s WALL ( 1002 calls) add_vuspsi : 1.54s CPU 1.59s WALL ( 1002 calls) General routines calbec : 1.84s CPU 1.89s WALL ( 1242 calls) fft : 0.11s CPU 0.12s WALL ( 387 calls) ffts : 0.03s CPU 0.02s WALL ( 100 calls) fftw : 22.43s CPU 22.83s WALL ( 219848 calls) interpolate : 0.06s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 7.48s CPU 7.68s WALL ( 220335 calls) PWSCF : 46.77s CPU 48.52s WALL This run was terminated on: 20:24:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=