Program PWSCF v.5.1.1 starts on 19Jul2015 at 22:29:28 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 14 4 901 355 56 Max 28 15 5 904 372 61 Sum 1261 685 199 43311 17499 2811 bravais-lattice index = 14 lattice parameter (alat) = 7.5211 a.u. unit-cell volume = 445.2668 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.521109 celldm(2)= 1.000000 celldm(3)= 1.208492 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.208492 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.827477 ) PseudoPot. # 1 for N read from file: /home/autes/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 PseudoPot. # 2 for Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 N 5.00 14.00670 N( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6042462 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6042462 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6042462 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6042462 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6042462 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6042462 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6042462 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6042462 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6042462 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6042462 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6042462 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6042462 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1654954), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3309909), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1654954), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3309909), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1654954), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3309909), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1654954), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3309909), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1654954), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3309909), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1654954), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3309909), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1654954), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3309909), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1654954), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3309909), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 43311 G-vectors FFT dimensions: ( 45, 45, 54) Smooth grid: 17499 G-vectors FFT dimensions: ( 32, 32, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 94, 40) NL pseudopotentials 0.07 Mb ( 47, 96) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 903) G-vector shells 0.00 Mb ( 433) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 94, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 31.99185, renormalised to 32.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 37.3 secs per-process dynamical memory: 30.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 41.6 secs total energy = -208.03526002 Ry Harris-Foulkes estimate = -208.88200239 Ry estimated scf accuracy < 1.98431095 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.20E-03, avg # of iterations = 2.1 total cpu time spent up to now is 44.6 secs total energy = -208.40121604 Ry Harris-Foulkes estimate = -208.41379788 Ry estimated scf accuracy < 0.06408869 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 2.9 total cpu time spent up to now is 47.6 secs total energy = -208.40754667 Ry Harris-Foulkes estimate = -208.41161922 Ry estimated scf accuracy < 0.02323247 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.26E-05, avg # of iterations = 1.9 total cpu time spent up to now is 49.7 secs total energy = -208.40864783 Ry Harris-Foulkes estimate = -208.40865476 Ry estimated scf accuracy < 0.00019217 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.01E-07, avg # of iterations = 6.2 total cpu time spent up to now is 54.7 secs total energy = -208.40871465 Ry Harris-Foulkes estimate = -208.40874531 Ry estimated scf accuracy < 0.00011503 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-07, avg # of iterations = 3.0 total cpu time spent up to now is 58.0 secs total energy = -208.40871194 Ry Harris-Foulkes estimate = -208.40880090 Ry estimated scf accuracy < 0.00023459 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-07, avg # of iterations = 2.9 total cpu time spent up to now is 60.7 secs total energy = -208.40874811 Ry Harris-Foulkes estimate = -208.40874746 Ry estimated scf accuracy < 0.00000222 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.95E-09, avg # of iterations = 3.0 total cpu time spent up to now is 63.8 secs total energy = -208.40874777 Ry Harris-Foulkes estimate = -208.40874916 Ry estimated scf accuracy < 0.00000504 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.95E-09, avg # of iterations = 2.0 total cpu time spent up to now is 66.3 secs total energy = -208.40874809 Ry Harris-Foulkes estimate = -208.40874819 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.17E-10, avg # of iterations = 3.0 total cpu time spent up to now is 69.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2197 PWs) bands (ev): -30.2552 -30.2552 -30.0657 -30.0657 -11.5067 -11.5067 -11.0117 -11.0117 -10.2266 -10.2266 -9.9615 -9.9615 -9.6249 -9.6249 -9.4705 -9.4705 -2.3166 -2.3166 -2.0472 -2.0472 8.1130 8.1130 8.1193 8.1193 8.3553 8.3553 8.4046 8.4046 9.2852 9.2852 10.4508 10.4508 12.3932 12.3932 13.4761 13.4761 13.5117 13.5117 15.8713 15.8713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1655 ( 2173 PWs) bands (ev): -30.2372 -30.2372 -30.0838 -30.0838 -11.4673 -11.4673 -11.0638 -11.0638 -10.1838 -10.1838 -9.9294 -9.9294 -9.6570 -9.6570 -9.5855 -9.5855 -2.0852 -2.0852 -1.8857 -1.8857 8.0308 8.0308 8.0335 8.0335 8.2385 8.2385 8.2819 8.2819 8.7547 8.7547 9.3747 9.3747 12.7003 12.7003 14.0447 14.0447 14.0826 14.0826 16.0152 16.0152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3310 ( 2179 PWs) bands (ev): -30.1899 -30.1899 -30.1313 -30.1313 -11.3543 -11.3543 -11.1982 -11.1982 -10.0500 -10.0500 -9.8453 -9.8453 -9.8294 -9.8294 -9.7412 -9.7412 -1.6804 -1.6804 -1.6160 -1.6160 7.9451 7.9451 7.9527 7.9527 7.9562 7.9562 8.0434 8.0434 8.0559 8.0559 8.1070 8.1070 13.4228 13.4228 14.5517 14.5517 15.4206 15.4207 15.4641 15.4641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2196 PWs) bands (ev): -30.2438 -30.2438 -30.0708 -30.0708 -11.5018 -11.5018 -11.0635 -11.0635 -10.2221 -10.2221 -9.9934 -9.9934 -9.6887 -9.6887 -9.5114 -9.5114 -2.1539 -2.1539 -1.9224 -1.9224 7.8814 7.8814 8.3440 8.3440 8.3856 8.3856 8.5682 8.5682 9.2425 9.2425 10.2127 10.2127 13.1910 13.1910 13.2218 13.2218 13.6219 13.6219 15.9881 15.9881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1655 ( 2189 PWs) bands (ev): -30.2273 -30.2273 -30.0873 -30.0873 -11.4748 -11.4748 -11.1165 -11.1165 -10.1976 -10.1976 -9.9410 -9.9410 -9.7663 -9.7663 -9.5572 -9.5572 -1.9332 -1.9332 -1.7613 -1.7613 7.7955 7.7955 8.1531 8.1531 8.2578 8.2578 8.4471 8.4471 8.7987 8.7987 9.3021 9.3021 13.3653 13.3653 13.8111 13.8111 14.1659 14.1659 16.1264 16.1264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3310 ( 2166 PWs) bands (ev): -30.1840 -30.1840 -30.1305 -30.1305 -11.3869 -11.3869 -11.2479 -11.2479 -10.1061 -10.1061 -9.9473 -9.9473 -9.8090 -9.8090 -9.6696 -9.6696 -1.5453 -1.5453 -1.4896 -1.4896 7.5733 7.5733 7.6185 7.6185 8.1570 8.1570 8.2349 8.2349 8.2829 8.2829 8.3039 8.3039 14.0135 14.0135 14.9454 14.9454 15.2379 15.2379 15.5772 15.5772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2200 PWs) bands (ev): -30.2142 -30.2142 -30.0860 -30.0860 -11.4874 -11.4874 -11.1922 -11.1922 -10.1955 -10.1955 -10.0534 -10.0534 -9.8438 -9.8438 -9.5934 -9.5934 -1.8033 -1.8033 -1.6571 -1.6571 7.6831 7.6831 8.4862 8.4862 8.8905 8.8905 9.0742 9.0742 9.1750 9.1750 9.7492 9.7492 12.7560 12.7560 13.5786 13.5786 14.2077 14.2077 16.3760 16.3760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1655 ( 2197 PWs) bands (ev): -30.2018 -30.2018 -30.0981 -30.0981 -11.4894 -11.4894 -11.2451 -11.2451 -10.2229 -10.2229 -9.9904 -9.9904 -9.8858 -9.8858 -9.5800 -9.5800 -1.6049 -1.6049 -1.4956 -1.4956 7.5819 7.5819 8.0657 8.0657 8.7900 8.7900 8.8663 8.8663 8.9305 8.9305 9.0916 9.0916 13.3905 13.3905 13.7380 13.7380 14.5214 14.5214 16.5235 16.5235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3310 ( 2187 PWs) bands (ev): -30.1695 -30.1695 -30.1298 -30.1298 -11.4603 -11.4603 -11.3640 -11.3640 -10.1946 -10.1946 -10.0903 -10.0903 -9.7554 -9.7554 -9.6251 -9.6251 -1.2533 -1.2533 -1.2176 -1.2176 7.2773 7.2773 7.3553 7.3553 8.3512 8.3512 8.4328 8.4328 8.6787 8.6787 8.7225 8.7225 14.4606 14.4606 14.8685 14.8685 14.8899 14.8899 16.4203 16.4203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2194 PWs) bands (ev): -30.1816 -30.1816 -30.1071 -30.1071 -11.4559 -11.4559 -11.3238 -11.3238 -10.1241 -10.1241 -10.0919 -10.0919 -10.0026 -10.0026 -9.6602 -9.6602 -1.5313 -1.5313 -1.4665 -1.4665 7.7840 7.7840 8.7040 8.7040 9.1535 9.1535 9.3127 9.3127 9.4046 9.4046 9.6667 9.6667 12.4631 12.4631 13.2889 13.2889 13.3911 13.3911 16.0137 16.0138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1655 ( 2208 PWs) bands (ev): -30.1742 -30.1742 -30.1139 -30.1139 -11.4870 -11.4870 -11.3691 -11.3691 -10.2294 -10.2294 -10.0904 -10.0904 -9.8865 -9.8865 -9.6268 -9.6268 -1.3512 -1.3512 -1.3020 -1.3020 7.6417 7.6417 8.0956 8.0956 8.8414 8.8414 9.0285 9.0285 9.2683 9.2683 9.4442 9.4442 13.1499 13.1499 13.3494 13.3494 13.6571 13.6571 16.0511 16.0511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3310 ( 2189 PWs) bands (ev): -30.1551 -30.1551 -30.1320 -30.1320 -11.5148 -11.5148 -11.4644 -11.4644 -10.2474 -10.2474 -10.1759 -10.1759 -9.7165 -9.7165 -9.6200 -9.6200 -1.0308 -1.0308 -1.0143 -1.0143 7.2123 7.2123 7.2819 7.2819 8.4122 8.4122 8.5624 8.5624 9.1534 9.1534 9.1866 9.1866 13.7339 13.7339 14.0566 14.0566 14.6594 14.6594 16.0329 16.0329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2200 PWs) bands (ev): -30.2231 -30.2231 -30.0810 -30.0810 -11.4926 -11.4926 -11.1526 -11.1526 -10.2072 -10.2072 -10.0396 -10.0396 -9.7959 -9.7959 -9.5741 -9.5741 -1.8987 -1.8987 -1.7258 -1.7258 7.7252 7.7252 8.3598 8.3598 8.8425 8.8425 8.8728 8.8728 9.1910 9.1910 9.8850 9.8850 12.5964 12.5964 14.0331 14.0331 14.1029 14.1029 16.1556 16.1556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1655 ( 2189 PWs) bands (ev): -30.2095 -30.2095 -30.0945 -30.0945 -11.4862 -11.4862 -11.2055 -11.2055 -10.2239 -10.2239 -9.9551 -9.9551 -9.8750 -9.8750 -9.5706 -9.5706 -1.6943 -1.6943 -1.5645 -1.5645 7.6273 7.6273 8.0511 8.0511 8.6662 8.6662 8.7477 8.7477 8.8580 8.8580 9.1516 9.1516 13.2061 13.2061 14.0012 14.0012 14.7090 14.7090 16.2048 16.2048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3310 ( 2190 PWs) bands (ev): -30.1737 -30.1737 -30.1298 -30.1298 -11.4427 -11.4427 -11.3257 -11.3257 -10.2023 -10.2023 -10.0159 -10.0159 -9.7915 -9.7915 -9.6243 -9.6243 -1.3340 -1.3340 -1.2872 -1.2872 7.3406 7.3406 7.4061 7.4061 8.3414 8.3414 8.3865 8.3865 8.5172 8.5172 8.5835 8.5835 14.4904 14.4904 14.5476 14.5476 15.7384 15.7384 15.8864 15.8864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2203 PWs) bands (ev): -30.1903 -30.1903 -30.1009 -30.1009 -11.4715 -11.4715 -11.2781 -11.2781 -10.1672 -10.1672 -10.0875 -10.0875 -9.9348 -9.9348 -9.6593 -9.6593 -1.5957 -1.5957 -1.4896 -1.4896 7.8312 7.8312 8.5148 8.5148 9.1366 9.1366 9.2441 9.2441 9.5096 9.5096 9.5678 9.5678 11.9420 11.9420 13.3254 13.3254 14.3374 14.3374 16.3440 16.3440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1655 ( 2197 PWs) bands (ev): -30.1815 -30.1815 -30.1092 -30.1092 -11.4949 -11.4949 -11.3244 -11.3244 -10.2705 -10.2705 -10.0060 -10.0060 -9.9152 -9.9152 -9.6217 -9.6217 -1.4115 -1.4115 -1.3256 -1.3256 7.6910 7.6910 8.0692 8.0692 8.8623 8.8623 8.9469 8.9469 9.1653 9.1653 9.3015 9.3015 12.6062 12.6062 13.3985 13.3985 14.6839 14.6839 15.9599 15.9599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3310 ( 2195 PWs) bands (ev): -30.1587 -30.1587 -30.1311 -30.1311 -11.5203 -11.5203 -11.4114 -11.4114 -10.3250 -10.3250 -10.0553 -10.0553 -9.7791 -9.7791 -9.5967 -9.5967 -1.0885 -1.0885 -1.0354 -1.0354 7.2609 7.2609 7.3141 7.3141 8.4031 8.4031 8.5153 8.5153 8.9759 8.9759 9.0385 9.0385 13.6879 13.6879 13.7663 13.7663 15.3640 15.3640 16.0952 16.0952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2194 PWs) bands (ev): -30.1680 -30.1680 -30.1175 -30.1175 -11.4446 -11.4446 -11.3531 -11.3531 -10.1446 -10.1446 -10.0781 -10.0781 -10.0207 -10.0207 -9.7023 -9.7023 -1.4667 -1.4667 -1.3880 -1.3880 8.0032 8.0032 8.6945 8.6945 9.2288 9.2288 9.2528 9.2528 9.3690 9.3690 9.9283 9.9283 11.6942 11.6942 12.5981 12.5981 14.3630 14.3630 15.7242 15.7243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1655 ( 2194 PWs) bands (ev): -30.1628 -30.1628 -30.1220 -30.1220 -11.4905 -11.4905 -11.3861 -11.3861 -10.2964 -10.2964 -10.0413 -10.0413 -9.8981 -9.8981 -9.6571 -9.6571 -1.2927 -1.2927 -1.2210 -1.2210 7.8173 7.8173 8.1400 8.1400 8.8202 8.8202 9.0243 9.0243 9.2769 9.2769 9.5810 9.5810 12.4045 12.4045 12.7291 12.7291 14.5828 14.5828 15.5341 15.5341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3310 ( 2197 PWs) bands (ev): -30.1497 -30.1497 -30.1341 -30.1341 -11.5574 -11.5574 -11.4459 -11.4459 -10.3752 -10.3752 -10.0715 -10.0715 -9.7717 -9.7717 -9.5904 -9.5904 -0.9857 -0.9857 -0.9249 -0.9249 7.2725 7.2725 7.3171 7.3171 8.4824 8.4824 8.6223 8.6223 9.1617 9.1617 9.2489 9.2489 13.1026 13.1026 13.3502 13.3502 15.0556 15.0556 16.0953 16.0953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2204 PWs) bands (ev): -30.1596 -30.1596 -30.1245 -30.1245 -11.4488 -11.4488 -11.3498 -11.3498 -10.1793 -10.1793 -10.0838 -10.0838 -9.9812 -9.9812 -9.7414 -9.7414 -1.4413 -1.4413 -1.3378 -1.3378 8.3407 8.3407 8.5690 8.5690 9.1344 9.1344 9.2577 9.2577 9.3546 9.3546 10.0708 10.0708 11.2416 11.2416 12.2053 12.2053 15.3770 15.3770 15.4133 15.4133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1655 ( 2203 PWs) bands (ev): -30.1559 -30.1559 -30.1275 -30.1275 -11.5002 -11.5002 -11.3762 -11.3762 -10.3473 -10.3473 -9.9723 -9.9723 -9.9315 -9.9315 -9.6810 -9.6810 -1.2681 -1.2681 -1.1713 -1.1713 8.0623 8.0623 8.1486 8.1486 8.8538 8.8538 8.9552 8.9552 9.1619 9.1619 9.5868 9.5868 12.0952 12.0952 12.3403 12.3403 15.0378 15.0378 15.7054 15.7054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3310 ( 2208 PWs) bands (ev): -30.1465 -30.1465 -30.1357 -30.1357 -11.5797 -11.5797 -11.4214 -11.4214 -10.4470 -10.4470 -9.9877 -9.9877 -9.8399 -9.8399 -9.5721 -9.5721 -0.9624 -0.9624 -0.8756 -0.8756 7.3505 7.3505 7.3604 7.3604 8.5988 8.5988 8.6629 8.6629 9.0349 9.0349 9.1770 9.1770 12.7323 12.7323 13.0315 13.0315 14.9875 14.9875 16.4584 16.4584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8795 ev ! total energy = -208.40874815 Ry Harris-Foulkes estimate = -208.40874815 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.45318265 Ry hartree contribution = 34.86213169 Ry xc contribution = -47.63024819 Ry ewald contribution = -157.18744899 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file YN.save init_run : 7.27s CPU 18.30s WALL ( 1 calls) electrons : 29.82s CPU 32.03s WALL ( 1 calls) Called by init_run: wfcinit : 1.19s CPU 2.11s WALL ( 1 calls) potinit : 0.23s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 24.57s CPU 24.93s WALL ( 10 calls) sum_band : 3.44s CPU 3.70s WALL ( 10 calls) v_of_rho : 0.19s CPU 1.15s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.18s CPU 0.73s WALL ( 11 calls) newd : 1.47s CPU 1.62s WALL ( 11 calls) mix_rho : 0.44s CPU 1.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.07s WALL ( 504 calls) cegterg : 23.63s CPU 23.88s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.46s WALL ( 240 calls) addusdens : 0.34s CPU 0.37s WALL ( 10 calls) Called by *egterg: h_psi : 11.83s CPU 12.88s WALL ( 960 calls) s_psi : 1.39s CPU 1.43s WALL ( 960 calls) g_psi : 0.01s CPU 0.02s WALL ( 696 calls) cdiaghg : 6.91s CPU 6.85s WALL ( 936 calls) cegterg:over : 1.87s CPU 1.65s WALL ( 696 calls) cegterg:upda : 0.10s CPU 0.27s WALL ( 696 calls) cegterg:last : 0.04s CPU 0.12s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 8.97s CPU 9.41s WALL ( 960 calls) h_psi:vnl : 2.85s CPU 3.43s WALL ( 960 calls) add_vuspsi : 0.74s CPU 1.04s WALL ( 960 calls) General routines calbec : 2.83s CPU 2.95s WALL ( 1200 calls) fft : 0.52s CPU 1.34s WALL ( 325 calls) ffts : 0.02s CPU 0.08s WALL ( 84 calls) fftw : 10.02s CPU 10.29s WALL ( 124732 calls) interpolate : 0.07s CPU 0.14s WALL ( 84 calls) Parallel routines fft_scatter : 8.44s CPU 8.77s WALL ( 125141 calls) PWSCF : 0m42.86s CPU 1m12.45s WALL This run was terminated on: 22:30:40 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=