Program PWSCF v.5.3.0 (svn rev. 11974) starts on 8Apr2016 at 19:22:52 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 20 processors K-points division: npool = 5 R & G space division: proc/nbgrp/npool/nimage = 4 Reading input from pw.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.pbe-dn-kjpaw_psl.0.2.UPF: wavefunction(s) 4S 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: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 205 205 63 3868 3868 659 Max 207 207 64 3869 3869 660 Sum 823 823 253 15473 15473 2637 bravais-lattice index = 2 lattice parameter (alat) = 10.8828 a.u. unit-cell volume = 322.2270 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 10.882800 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ga read from file: /home/fiori/GaAs/pwscf/pseudo/pseudo_scalarrelativistic_PAW-PBE/Ga.pbe-dn-kjpaw_psl.0.2.UPF MD5 check sum: 5f391ec2d6164a6cbafefcd1a4b12453 Pseudo is Projector augmented-wave + core cor, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL Using radial grid of 1205 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /home/fiori/GaAs/pwscf/pseudo/pseudo_scalarrelativistic_PAW-PBE/As.pbe-n-kjpaw_psl.0.2.UPF MD5 check sum: 92d01df2a4d18767ffee083d23ecaa3e Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1209 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ga 13.00 69.72000 Ga( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no 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) = ( 0 1 -1 ) ( 1 0 -1 ) ( 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 ) ( -1 0 1 ) ( -1 1 0 ) 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) = ( 0 -1 1 ) ( 0 -1 0 ) ( 1 -1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( -1 0 1 ) ( -1 1 0 ) ( -1 0 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 1 0 -1 ) ( 0 0 -1 ) ( 0 1 -1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 0 -1 ) ( 0 1 -1 ) ( 1 0 -1 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s(10) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 1 ) ( 0 -1 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 1 0 -1 ) ( 0 1 -1 ) ( 0 0 -1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 -1 0 ) ( 0 -1 1 ) ( 1 -1 0 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( -1 0 1 ) ( -1 0 0 ) ( -1 1 0 ) cart. s(16) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 -1 1 ) ( 1 -1 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 1 -1 ) ( 0 0 -1 ) ( 1 0 -1 ) cart. s(20) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(21) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( 0 0 -1 ) ( 1 0 -1 ) ( 0 1 -1 ) cart. s(23) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 1 0 ) ( -1 0 1 ) ( -1 0 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) point group T_d (-43m) there are 5 classes the character table: E 8C3 3C2 6S4 6s_d A_1 1.00 1.00 1.00 1.00 1.00 A_2 1.00 1.00 1.00 -1.00 -1.00 E 2.00 -1.00 2.00 0.00 0.00 T_1 3.00 0.00 -1.00 1.00 -1.00 T_2 3.00 0.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity 8C3 5 7 8 6 12 9 10 11 120 deg rotation - cart. axis [-1,-1,-1] 3C2 2 3 4 180 deg rotation - cart. axis [0,0,1] 6S4 15 16 20 19 23 24 inv. 90 deg rotation - cart. axis [0,0,-1] 6s_d 13 14 17 18 21 22 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes site n. atom positions (alat units) 1 Ga tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ga tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 72 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011574 k( 2) = ( -0.0833333 0.0833333 -0.0833333), wk = 0.0092593 k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 4) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0092593 k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 6) = ( -0.4166667 0.4166667 -0.4166667), wk = 0.0092593 k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0046296 k( 8) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0069444 k( 9) = ( -0.0833333 0.2500000 -0.0833333), wk = 0.0277778 k( 10) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0277778 k( 11) = ( -0.2500000 0.4166667 -0.2500000), wk = 0.0277778 k( 12) = ( -0.3333333 0.5000000 -0.3333333), wk = 0.0277778 k( 13) = ( 0.5833333 -0.4166667 0.5833333), wk = 0.0277778 k( 14) = ( 0.5000000 -0.3333333 0.5000000), wk = 0.0277778 k( 15) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0277778 k( 16) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0277778 k( 17) = ( 0.2500000 -0.0833333 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0138889 k( 19) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0069444 k( 20) = ( -0.0833333 0.4166667 -0.0833333), wk = 0.0277778 k( 21) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0277778 k( 22) = ( -0.2500000 0.5833333 -0.2500000), wk = 0.0277778 k( 23) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0277778 k( 24) = ( 0.5833333 -0.2500000 0.5833333), wk = 0.0277778 k( 25) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0277778 k( 26) = ( 0.4166667 -0.0833333 0.4166667), wk = 0.0277778 k( 27) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0138889 k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.0833333 0.5833333 -0.0833333), wk = 0.0277778 k( 30) = ( -0.1666667 0.6666667 -0.1666667), wk = 0.0277778 k( 31) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0277778 k( 32) = ( 0.6666667 -0.1666667 0.6666667), wk = 0.0277778 k( 33) = ( 0.5833333 -0.0833333 0.5833333), wk = 0.0277778 k( 34) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0138889 k( 35) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0069444 k( 36) = ( -0.0833333 0.7500000 -0.0833333), wk = 0.0277778 k( 37) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0277778 k( 38) = ( 0.7500000 -0.0833333 0.7500000), wk = 0.0277778 k( 39) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0138889 k( 40) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0069444 k( 41) = ( 0.9166667 -0.0833333 0.9166667), wk = 0.0277778 k( 42) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0138889 k( 43) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0034722 k( 44) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 45) = ( -0.2500000 0.4166667 -0.0833333), wk = 0.0555556 k( 46) = ( -0.3333333 0.5000000 -0.1666667), wk = 0.0555556 k( 47) = ( 0.5833333 -0.4166667 0.7500000), wk = 0.0555556 k( 48) = ( 0.5000000 -0.3333333 0.6666667), wk = 0.0277778 k( 49) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0277778 k( 50) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.0555556 k( 51) = ( 0.6666667 -0.3333333 0.8333333), wk = 0.0555556 k( 52) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.0555556 k( 53) = ( 0.5000000 -0.1666667 0.6666667), wk = 0.0555556 k( 54) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.0555556 k( 55) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0277778 k( 56) = ( -0.1666667 0.6666667 -0.0000000), wk = 0.0277778 k( 57) = ( 0.7500000 -0.2500000 0.9166667), wk = 0.0555556 k( 58) = ( 0.6666667 -0.1666667 0.8333333), wk = 0.0555556 k( 59) = ( 0.5833333 -0.0833333 0.7500000), wk = 0.0555556 k( 60) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0277778 k( 61) = ( 0.8333333 -0.1666667 1.0000000), wk = 0.0277778 k( 62) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.0555556 k( 63) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0277778 k( 64) = ( -0.1666667 -1.0000000 -0.0000000), wk = 0.0138889 k( 65) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0277778 k( 66) = ( 0.5833333 -0.2500000 0.9166667), wk = 0.0555556 k( 67) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0277778 k( 68) = ( 0.6666667 -0.1666667 1.0000000), wk = 0.0277778 k( 69) = ( 0.5833333 -0.0833333 0.9166667), wk = 0.0555556 k( 70) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0277778 k( 71) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0138889 k( 72) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011574 k( 2) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0092593 k( 5) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 6) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0092593 k( 7) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 8) = ( 0.0000000 0.0833333 0.0833333), wk = 0.0069444 k( 9) = ( 0.0000000 0.0833333 0.1666667), wk = 0.0277778 k( 10) = ( 0.0000000 0.0833333 0.2500000), wk = 0.0277778 k( 11) = ( 0.0000000 0.0833333 0.3333333), wk = 0.0277778 k( 12) = ( 0.0000000 0.0833333 0.4166667), wk = 0.0277778 k( 13) = ( 0.0000000 0.0833333 -0.5000000), wk = 0.0277778 k( 14) = ( 0.0000000 0.0833333 -0.4166667), wk = 0.0277778 k( 15) = ( 0.0000000 0.0833333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.0833333 -0.2500000), wk = 0.0277778 k( 17) = ( 0.0000000 0.0833333 -0.1666667), wk = 0.0277778 k( 18) = ( 0.0000000 0.0833333 -0.0833333), wk = 0.0138889 k( 19) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0069444 k( 20) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 21) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 22) = ( 0.0000000 0.1666667 0.4166667), wk = 0.0277778 k( 23) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 24) = ( 0.0000000 0.1666667 -0.4166667), wk = 0.0277778 k( 25) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 26) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0277778 k( 27) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0138889 k( 28) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0069444 k( 29) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 30) = ( 0.0000000 0.2500000 0.4166667), wk = 0.0277778 k( 31) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0277778 k( 32) = ( 0.0000000 0.2500000 -0.4166667), wk = 0.0277778 k( 33) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0277778 k( 34) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0138889 k( 35) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0069444 k( 36) = ( 0.0000000 0.3333333 0.4166667), wk = 0.0277778 k( 37) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 38) = ( 0.0000000 0.3333333 -0.4166667), wk = 0.0277778 k( 39) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0138889 k( 40) = ( 0.0000000 0.4166667 0.4166667), wk = 0.0069444 k( 41) = ( 0.0000000 0.4166667 -0.5000000), wk = 0.0277778 k( 42) = ( 0.0000000 0.4166667 -0.4166667), wk = 0.0138889 k( 43) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0034722 k( 44) = ( 0.0833333 0.1666667 0.2500000), wk = 0.0277778 k( 45) = ( 0.0833333 0.1666667 0.3333333), wk = 0.0555556 k( 46) = ( 0.0833333 0.1666667 0.4166667), wk = 0.0555556 k( 47) = ( 0.0833333 0.1666667 -0.5000000), wk = 0.0555556 k( 48) = ( 0.0833333 0.1666667 -0.4166667), wk = 0.0277778 k( 49) = ( 0.0833333 0.2500000 0.3333333), wk = 0.0277778 k( 50) = ( 0.0833333 0.2500000 0.4166667), wk = 0.0555556 k( 51) = ( 0.0833333 0.2500000 -0.5000000), wk = 0.0555556 k( 52) = ( 0.0833333 0.2500000 -0.4166667), wk = 0.0555556 k( 53) = ( 0.0833333 0.2500000 -0.3333333), wk = 0.0555556 k( 54) = ( 0.0833333 0.2500000 -0.2500000), wk = 0.0555556 k( 55) = ( 0.0833333 0.2500000 -0.1666667), wk = 0.0277778 k( 56) = ( 0.0833333 0.3333333 0.4166667), wk = 0.0277778 k( 57) = ( 0.0833333 0.3333333 -0.5000000), wk = 0.0555556 k( 58) = ( 0.0833333 0.3333333 -0.4166667), wk = 0.0555556 k( 59) = ( 0.0833333 0.3333333 -0.3333333), wk = 0.0555556 k( 60) = ( 0.0833333 0.3333333 -0.2500000), wk = 0.0277778 k( 61) = ( 0.0833333 0.4166667 -0.5000000), wk = 0.0277778 k( 62) = ( 0.0833333 0.4166667 -0.4166667), wk = 0.0555556 k( 63) = ( 0.0833333 0.4166667 -0.3333333), wk = 0.0277778 k( 64) = ( 0.0833333 -0.5000000 -0.4166667), wk = 0.0138889 k( 65) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0277778 k( 66) = ( 0.1666667 0.3333333 -0.4166667), wk = 0.0555556 k( 67) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 68) = ( 0.1666667 0.4166667 -0.4166667), wk = 0.0277778 k( 69) = ( 0.1666667 0.4166667 -0.3333333), wk = 0.0555556 k( 70) = ( 0.1666667 0.4166667 -0.2500000), wk = 0.0277778 k( 71) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0138889 k( 72) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0069444 Dense grid: 15473 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 484, 9) NL pseudopotentials 0.19 Mb ( 484, 26) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 3869) G-vector shells 0.00 Mb ( 202) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 484, 36) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.00 Mb ( 26, 9) Arrays for rho mixing 1.42 Mb ( 11664, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 17.99681, renormalised to 18.00000 Starting wfc are 13 randomized atomic wfcs Checking if some PAW data can be deallocated... node 0, deallocated PAW data for type: 2 node 1, deallocated PAW data for type: 2 node 2, deallocated PAW data for type: 2 node 3, deallocated PAW data for type: 2 node 4, deallocated PAW data for type: 2 node 5, deallocated PAW data for type: 2 node 6, deallocated PAW data for type: 2 node 7, deallocated PAW data for type: 2 node 8, deallocated PAW data for type: 2 node 9, deallocated PAW data for type: 2 node 10, deallocated PAW data for type: 1 node 11, deallocated PAW data for type: 1 node 12, deallocated PAW data for type: 1 node 13, deallocated PAW data for type: 1 node 14, deallocated PAW data for type: 1 node 15, deallocated PAW data for type: 1 node 16, deallocated PAW data for type: 1 node 17, deallocated PAW data for type: 1 node 18, deallocated PAW data for type: 1 node 19, deallocated PAW data for type: 1 total cpu time spent up to now is 1.1 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1.7 secs total energy = -453.95813457 Ry Harris-Foulkes estimate = -453.98031667 Ry estimated scf accuracy < 0.04807017 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 2.6 total cpu time spent up to now is 2.1 secs total energy = -453.96580363 Ry Harris-Foulkes estimate = -453.97166286 Ry estimated scf accuracy < 0.00968418 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-05, avg # of iterations = 2.3 total cpu time spent up to now is 2.4 secs total energy = -453.96814531 Ry Harris-Foulkes estimate = -453.96873009 Ry estimated scf accuracy < 0.00092156 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-06, avg # of iterations = 2.1 total cpu time spent up to now is 2.8 secs total energy = -453.96841018 Ry Harris-Foulkes estimate = -453.96859330 Ry estimated scf accuracy < 0.00009068 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-07, avg # of iterations = 2.8 total cpu time spent up to now is 3.2 secs total energy = -453.96848286 Ry Harris-Foulkes estimate = -453.96848214 Ry estimated scf accuracy < 0.00000065 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 2.7 total cpu time spent up to now is 3.6 secs total energy = -453.96848320 Ry Harris-Foulkes estimate = -453.96848321 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 2.2 total cpu time spent up to now is 4.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -7.8055 -7.8055 -7.8055 -7.7396 -7.7396 -5.4389 6.9111 6.9111 6.9111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.0833 0.0833-0.0833 ( 1919 PWs) bands (ev): -7.8102 -7.8042 -7.8042 -7.7396 -7.7396 -5.3638 5.6127 6.8069 6.8069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.1667 0.1667-0.1667 ( 1931 PWs) bands (ev): -7.8225 -7.8007 -7.8007 -7.7396 -7.7396 -5.1451 4.2017 6.5598 6.5598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.2500 0.2500-0.2500 ( 1928 PWs) bands (ev): -7.8384 -7.7963 -7.7963 -7.7390 -7.7390 -4.8049 2.8646 6.2823 6.2823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.3333 0.3333-0.3333 ( 1922 PWs) bands (ev): -7.8533 -7.7926 -7.7926 -7.7378 -7.7378 -4.3921 1.7093 6.0495 6.0495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.4167 0.4167-0.4167 ( 1931 PWs) bands (ev): -7.8637 -7.7903 -7.7903 -7.7365 -7.7365 -4.0116 0.8726 5.8991 5.8991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5000-0.5000 0.5000 ( 1916 PWs) bands (ev): -7.8674 -7.7896 -7.7896 -7.7359 -7.7359 -3.8449 0.5522 5.8474 5.8474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.1667 0.0000 ( 1917 PWs) bands (ev): -7.8132 -7.8029 -7.8029 -7.7406 -7.7388 -5.3388 5.5345 6.6070 6.6070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.0833 0.2500-0.0833 ( 1925 PWs) bands (ev): -7.8233 -7.8001 -7.7994 -7.7416 -7.7381 -5.1678 4.4826 6.3094 6.3766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.1667 0.3333-0.1667 ( 1932 PWs) bands (ev): -7.8372 -7.7964 -7.7950 -7.7419 -7.7372 -4.8669 3.2245 6.0232 6.0666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.2500 0.4167-0.2500 ( 1925 PWs) bands (ev): -7.8516 -7.7928 -7.7910 -7.7412 -7.7362 -4.4739 2.0503 5.7326 5.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.3333 0.5000-0.3333 ( 1926 PWs) bands (ev): -7.8628 -7.7902 -7.7885 -7.7395 -7.7354 -4.0703 1.1172 5.4550 5.7051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5833-0.4167 0.5833 ( 1927 PWs) bands (ev): -7.8683 -7.7889 -7.7877 -7.7376 -7.7356 -3.8139 0.6154 5.2734 5.7120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5000-0.3333 0.5000 ( 1927 PWs) bands (ev): -7.8670 -7.7888 -7.7884 -7.7370 -7.7365 -3.8712 0.7230 5.2076 5.8291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.4167-0.2500 0.4167 ( 1922 PWs) bands (ev): -7.8591 -7.7907 -7.7900 -7.7390 -7.7366 -4.1991 1.3941 5.2690 6.0411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3333-0.1667 0.3333 ( 1922 PWs) bands (ev): -7.8462 -7.7945 -7.7927 -7.7405 -7.7374 -4.6124 2.4229 5.4640 6.3180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.2500-0.0833 0.2500 ( 1928 PWs) bands (ev): -7.8313 -7.7990 -7.7966 -7.7410 -7.7382 -4.9807 3.6264 5.7978 6.6035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.1667-0.0000 0.1667 ( 1923 PWs) bands (ev): -7.8179 -7.8027 -7.8009 -7.7405 -7.7389 -5.2408 4.8060 6.2844 6.8023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.3333 0.0000 ( 1936 PWs) bands (ev): -7.8325 -7.7958 -7.7958 -7.7438 -7.7367 -5.0465 4.1522 5.9767 5.9767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.0833 0.4167-0.0833 ( 1941 PWs) bands (ev): -7.8446 -7.7917 -7.7910 -7.7454 -7.7354 -4.7922 3.2809 5.6127 5.6711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.1667 0.5000-0.1667 ( 1927 PWs) bands (ev): -7.8567 -7.7886 -7.7866 -7.7458 -7.7343 -4.4337 2.2689 5.1649 5.4548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.2500 0.5833-0.2500 ( 1929 PWs) bands (ev): -7.8663 -7.7868 -7.7838 -7.7445 -7.7338 -4.0343 1.3605 4.7426 5.3567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.6667-0.3333 0.6667 ( 1934 PWs) bands (ev): -7.8717 -7.7861 -7.7828 -7.7421 -7.7346 -3.7221 0.7607 4.4254 5.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5833-0.2500 0.5833 ( 1916 PWs) bands (ev): -7.8716 -7.7862 -7.7836 -7.7396 -7.7366 -3.6726 0.6755 4.2514 5.5384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5000-0.1667 0.5000 ( 1930 PWs) bands (ev): -7.8661 -7.7872 -7.7861 -7.7393 -7.7379 -3.9215 1.1386 4.2501 5.7934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.4167-0.0833 0.4167 ( 1926 PWs) bands (ev): -7.8561 -7.7902 -7.7891 -7.7412 -7.7373 -4.3107 1.9496 4.4640 6.1113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3333 0.0000 0.3333 ( 1935 PWs) bands (ev): -7.8437 -7.7950 -7.7922 -7.7417 -7.7375 -4.6902 2.8513 4.9687 6.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.5000 0.0000 ( 1924 PWs) bands (ev): -7.8558 -7.7857 -7.7857 -7.7486 -7.7337 -4.5872 2.8456 5.3427 5.3427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.0833 0.5833-0.0833 ( 1931 PWs) bands (ev): -7.8666 -7.7816 -7.7809 -7.7504 -7.7324 -4.2741 2.1312 4.9331 5.1053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.1667 0.6667-0.1667 ( 1926 PWs) bands (ev): -7.8744 -7.7800 -7.7776 -7.7501 -7.7319 -3.9032 1.3986 4.3789 4.9914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.7500-0.2500 0.7500 ( 1917 PWs) bands (ev): -7.8783 -7.7805 -7.7764 -7.7479 -7.7329 -3.5768 0.8419 3.8853 5.0133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.6667-0.1667 0.6667 ( 1920 PWs) bands (ev): -7.8777 -7.7821 -7.7772 -7.7446 -7.7353 -3.4512 0.6534 3.5686 5.1676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5833-0.0833 0.5833 ( 1925 PWs) bands (ev): -7.8732 -7.7841 -7.7801 -7.7413 -7.7383 -3.6092 0.9046 3.5019 5.4356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5000 0.0000 0.5000 ( 1923 PWs) bands (ev): -7.8656 -7.7863 -7.7848 -7.7406 -7.7387 -3.9456 1.4177 3.7754 5.7760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.6667 0.0000 ( 1948 PWs) bands (ev): -7.8767 -7.7755 -7.7755 -7.7539 -7.7308 -4.0129 1.6627 4.8402 4.8402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.0833 0.7500-0.0833 ( 1926 PWs) bands (ev): -7.8838 -7.7727 -7.7718 -7.7550 -7.7300 -3.6935 1.1213 4.4484 4.6982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.8333-0.1667 0.8333 ( 1916 PWs) bands (ev): -7.8865 -7.7736 -7.7704 -7.7534 -7.7307 -3.4007 0.7031 3.8653 4.6952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.7500-0.0833 0.7500 ( 1913 PWs) bands (ev): -7.8848 -7.7766 -7.7714 -7.7500 -7.7330 -3.2599 0.5440 3.3873 4.8312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.6667-0.0000 0.6667 ( 1896 PWs) bands (ev): -7.8798 -7.7804 -7.7747 -7.7456 -7.7360 -3.3495 0.6642 3.2166 5.0905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.8333 0.0000 ( 1924 PWs) bands (ev): -7.8908 -7.7679 -7.7679 -7.7579 -7.7286 -3.4479 0.7286 4.5232 4.5232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.9167-0.0833 0.9167 ( 1928 PWs) bands (ev): -7.8932 -7.7677 -7.7665 -7.7576 -7.7287 -3.2440 0.4530 4.1989 4.4872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.8333 0.0000 0.8333 ( 1916 PWs) bands (ev): -7.8907 -7.7712 -7.7676 -7.7546 -7.7304 -3.1721 0.4106 3.6887 4.5938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.0000-1.0000 0.0000 ( 1964 PWs) bands (ev): -7.8958 -7.7651 -7.7651 -7.7595 -7.7279 -3.1786 0.3352 4.4153 4.4153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.1667 0.3333 0.0000 ( 1934 PWs) bands (ev): -7.8346 -7.7967 -7.7949 -7.7429 -7.7370 -4.9551 3.6897 5.6342 6.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.2500 0.4167-0.0833 ( 1926 PWs) bands (ev): -7.8477 -7.7928 -7.7906 -7.7434 -7.7361 -4.6245 2.6732 5.1101 6.0626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.3333 0.5000-0.1667 ( 1927 PWs) bands (ev): -7.8597 -7.7896 -7.7872 -7.7425 -7.7355 -4.2245 1.6761 4.7848 5.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5833-0.4167 0.7500 ( 1925 PWs) bands (ev): -7.8680 -7.7878 -7.7850 -7.7406 -7.7355 -3.8577 0.9180 4.6116 5.5837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5000-0.3333 0.6667 ( 1928 PWs) bands (ev): -7.8710 -7.7873 -7.7843 -7.7393 -7.7359 -3.6980 0.6233 4.5580 5.5085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.1667 0.5000 0.0000 ( 1934 PWs) bands (ev): -7.8561 -7.7874 -7.7861 -7.7472 -7.7341 -4.5079 2.5781 5.0009 5.5350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.2500 0.5833-0.0833 ( 1925 PWs) bands (ev): -7.8660 -7.7849 -7.7819 -7.7474 -7.7335 -4.1400 1.7784 4.4905 5.2997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.6667-0.3333 0.8333 ( 1924 PWs) bands (ev): -7.8729 -7.7842 -7.7792 -7.7459 -7.7338 -3.7686 1.0740 4.1157 5.1278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5833-0.2500 0.7500 ( 1924 PWs) bands (ev): -7.8756 -7.7844 -7.7784 -7.7435 -7.7352 -3.5402 0.6857 3.8756 5.1110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5000-0.1667 0.6667 ( 1917 PWs) bands (ev): -7.8737 -7.7852 -7.7795 -7.7422 -7.7365 -3.5977 0.7849 3.7956 5.2541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.4167-0.0833 0.5833 ( 1923 PWs) bands (ev): -7.8678 -7.7865 -7.7824 -7.7431 -7.7362 -3.8995 1.3077 3.9278 5.5194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.3333 0.0000 0.5000 ( 1932 PWs) bands (ev): -7.8586 -7.7890 -7.7864 -7.7439 -7.7358 -4.2818 2.0096 4.3506 5.8331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.1667 0.6667-0.0000 ( 1933 PWs) bands (ev): -7.8754 -7.7783 -7.7762 -7.7520 -7.7315 -3.9538 1.5473 4.5202 4.8774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.7500-0.2500 0.9167 ( 1925 PWs) bands (ev): -7.8807 -7.7779 -7.7732 -7.7512 -7.7317 -3.6120 1.0037 4.0231 4.6993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.6667-0.1667 0.8333 ( 1915 PWs) bands (ev): -7.8820 -7.7794 -7.7724 -7.7487 -7.7334 -3.3664 0.6604 3.5771 4.7016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5833-0.0833 0.7500 ( 1916 PWs) bands (ev): -7.8797 -7.7818 -7.7738 -7.7456 -7.7358 -3.3491 0.6497 3.3395 4.8716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5000 0.0000 0.6667 ( 1908 PWs) bands (ev): -7.8747 -7.7841 -7.7773 -7.7435 -7.7371 -3.5682 0.9304 3.4285 5.1682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.8333-0.1667 1.0000 ( 1930 PWs) bands (ev): -7.8885 -7.7713 -7.7689 -7.7555 -7.7297 -3.4175 0.7210 4.2464 4.4263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.7500-0.0833 0.9167 ( 1914 PWs) bands (ev): -7.8888 -7.7734 -7.7682 -7.7534 -7.7310 -3.2210 0.4961 3.7652 4.3876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.6667 0.0000 0.8333 ( 1917 PWs) bands (ev): -7.8853 -7.7775 -7.7698 -7.7498 -7.7335 -3.1969 0.5051 3.3650 4.5618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.1667-1.0000-0.0000 ( 1932 PWs) bands (ev): -7.8931 -7.7687 -7.7664 -7.7566 -7.7292 -3.1671 0.3726 4.1887 4.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.6667-0.3333 1.0000 ( 1930 PWs) bands (ev): -7.8735 -7.7833 -7.7773 -7.7475 -7.7338 -3.7910 1.2604 3.9204 5.0071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5833-0.2500 0.9167 ( 1916 PWs) bands (ev): -7.8780 -7.7828 -7.7742 -7.7464 -7.7349 -3.4803 0.8186 3.5958 4.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5000-0.1667 0.8333 ( 1912 PWs) bands (ev): -7.8796 -7.7828 -7.7731 -7.7456 -7.7357 -3.3488 0.6357 3.4956 4.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.6667-0.1667 1.0000 ( 1916 PWs) bands (ev): -7.8838 -7.7783 -7.7702 -7.7504 -7.7328 -3.3411 0.6864 3.7405 4.3075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5833-0.0833 0.9167 ( 1918 PWs) bands (ev): -7.8838 -7.7800 -7.7692 -7.7485 -7.7345 -3.1975 0.5411 3.4919 4.1788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k = 0.5000 0.0000 0.8333 ( 1919 PWs) bands (ev): -7.8817 -7.7816 -7.7706 -7.7469 -7.7356 -3.2560 0.6103 3.3887 4.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.3333-1.0000 0.0000 ( 1914 PWs) bands (ev): -7.8874 -7.7763 -7.7677 -7.7514 -7.7326 -3.1437 0.4536 3.7987 3.9371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 k =-0.5000-1.0000 0.0000 ( 1912 PWs) bands (ev): -7.8843 -7.7804 -7.7681 -7.7482 -7.7351 -3.1318 0.4977 3.6233 3.8071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 6.9111 ! total energy = -453.96848321 Ry Harris-Foulkes estimate = -453.96848321 Ry estimated scf accuracy < 1.6E-09 Ry total all-electron energy = -8410.100505 Ry The total energy is the sum of the following terms: one-electron contribution = -122.94200109 Ry hartree contribution = 45.99381995 Ry xc contribution = -50.82358863 Ry ewald contribution = -91.31059276 Ry one-center paw contrib. = -234.88612069 Ry convergence has been achieved in 7 iterations Writing output data file gaas.save init_run : 0.46s CPU 0.55s WALL ( 1 calls) electrons : 2.70s CPU 2.96s WALL ( 1 calls) Called by init_run: wfcinit : 0.14s CPU 0.17s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 1.85s CPU 1.90s WALL ( 8 calls) sum_band : 0.39s CPU 0.45s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.05s CPU 0.05s WALL ( 8 calls) newd : 0.09s CPU 0.13s WALL ( 8 calls) PAW_pot : 0.36s CPU 0.40s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 255 calls) cegterg : 1.66s CPU 1.70s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 120 calls) addusdens : 0.14s CPU 0.19s WALL ( 8 calls) Called by *egterg: h_psi : 1.26s CPU 1.29s WALL ( 433 calls) s_psi : 0.03s CPU 0.04s WALL ( 433 calls) g_psi : 0.01s CPU 0.01s WALL ( 298 calls) cdiaghg : 0.33s CPU 0.34s WALL ( 403 calls) cegterg:over : 0.05s CPU 0.04s WALL ( 298 calls) cegterg:upda : 0.03s CPU 0.04s WALL ( 298 calls) cegterg:last : 0.02s CPU 0.01s WALL ( 120 calls) cdiaghg:chol : 0.03s CPU 0.03s WALL ( 403 calls) cdiaghg:inve : 0.01s CPU 0.01s WALL ( 403 calls) cdiaghg:para : 0.04s CPU 0.04s WALL ( 806 calls) Called by h_psi: h_psi:vloc : 1.19s CPU 1.21s WALL ( 433 calls) h_psi:vnl : 0.07s CPU 0.08s WALL ( 433 calls) add_vuspsi : 0.03s CPU 0.04s WALL ( 433 calls) General routines calbec : 0.05s CPU 0.05s WALL ( 553 calls) fft : 0.03s CPU 0.04s WALL ( 106 calls) fftw : 1.28s CPU 1.31s WALL ( 7506 calls) Parallel routines fft_scatter : 0.29s CPU 0.31s WALL ( 7612 calls) PAW routines PAW_pot : 0.36s CPU 0.40s WALL ( 8 calls) PAW_symme : 0.00s CPU 0.00s WALL ( 16 calls) PWSCF : 4.00s CPU 7.73s WALL This run was terminated on: 19:22:59 8Apr2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=