Program PWSCF v.5.1.1 starts on 19Jul2015 at 13: 0:13 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 41 32 9 1385 930 138 Max 42 33 11 1388 948 143 Sum 1993 1541 437 66539 45145 6763 bravais-lattice index = 14 lattice parameter (alat) = 10.2383 a.u. unit-cell volume = 1073.2217 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 10.238346 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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. # 2 for Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) 24 Sym. Ops., with inversion, found (18 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 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 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) 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) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) 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 =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 17 inv. 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 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 21 inv. 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 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6 -4S6 -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 2.00 -2.00 0.00 0.50 -0.50 G_7+ 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 2.00 -2.00 0.00 0.50 -0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 -2.00 2.00 0.00 -0.50 0.50 G_7- 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 -2.00 2.00 0.00 -0.50 0.50 4S6' -4S6' G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6 -4S6 -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 4S6' -4S6' G_5+ 0.00 0.00 G_6+ 0.87 -0.87 G_7+ -0.87 0.87 G_5- 0.00 0.00 G_6- -0.87 0.87 G_7- 0.87 -0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 i 13 3s_h-3s_h 14 -14 15 -15 16 -16 4S6 17 19 20 18 4S6' 21 24 22 23 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 -i -13 -4S6 -17 -19 -20 -18 -4S6' -21 -24 -22 -23 Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 66539 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 45145 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 252, 96) NL pseudopotentials 0.78 Mb ( 126, 408) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1387) G-vector shells 0.00 Mb ( 380) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 252, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 1.20 Mb ( 408, 2, 96) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 79.99760, renormalised to 80.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 43.2 secs per-process dynamical memory: 44.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 2.5 total cpu time spent up to now is 64.3 secs total energy = -412.84178187 Ry Harris-Foulkes estimate = -412.96370692 Ry estimated scf accuracy < 0.45353712 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.67E-04, avg # of iterations = 4.0 total cpu time spent up to now is 75.4 secs total energy = -412.83302058 Ry Harris-Foulkes estimate = -412.94532825 Ry estimated scf accuracy < 0.56231889 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.67E-04, avg # of iterations = 2.1 total cpu time spent up to now is 84.7 secs total energy = -412.86920805 Ry Harris-Foulkes estimate = -412.89169474 Ry estimated scf accuracy < 0.09958206 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 1.9 total cpu time spent up to now is 92.9 secs total energy = -412.87156618 Ry Harris-Foulkes estimate = -412.87563223 Ry estimated scf accuracy < 0.01724673 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 4.5 total cpu time spent up to now is 103.3 secs total energy = -412.87423841 Ry Harris-Foulkes estimate = -412.87448808 Ry estimated scf accuracy < 0.00087974 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 7.4 total cpu time spent up to now is 127.2 secs total energy = -412.87411772 Ry Harris-Foulkes estimate = -412.87478768 Ry estimated scf accuracy < 0.00227233 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 3.5 total cpu time spent up to now is 138.7 secs total energy = -412.87444816 Ry Harris-Foulkes estimate = -412.87467098 Ry estimated scf accuracy < 0.00098038 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 1.9 total cpu time spent up to now is 146.8 secs total energy = -412.87454103 Ry Harris-Foulkes estimate = -412.87454093 Ry estimated scf accuracy < 0.00000510 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-09, avg # of iterations = 5.4 total cpu time spent up to now is 164.3 secs total energy = -412.87455394 Ry Harris-Foulkes estimate = -412.87455396 Ry estimated scf accuracy < 0.00000094 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.1 total cpu time spent up to now is 172.5 secs total energy = -412.87455348 Ry Harris-Foulkes estimate = -412.87455397 Ry estimated scf accuracy < 0.00000091 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 3.5 total cpu time spent up to now is 186.4 secs total energy = -412.87455385 Ry Harris-Foulkes estimate = -412.87455470 Ry estimated scf accuracy < 0.00000788 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 2.5 total cpu time spent up to now is 195.6 secs total energy = -412.87455391 Ry Harris-Foulkes estimate = -412.87455403 Ry estimated scf accuracy < 0.00000207 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 203.1 secs total energy = -412.87455371 Ry Harris-Foulkes estimate = -412.87455393 Ry estimated scf accuracy < 0.00000122 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 212.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5695 PWs) bands (ev): -5.6182 -5.6182 -3.4609 -3.4609 -3.4609 -3.4609 -3.4600 -3.4600 -1.1476 -1.1476 -1.1409 -1.1409 -1.1409 -1.1409 0.3112 0.3112 4.6340 4.6340 4.6375 4.6375 4.6375 4.6375 5.3762 5.3762 5.3873 5.3873 5.3873 5.3873 6.2346 6.2346 6.2346 6.2346 6.2709 6.2709 6.3140 6.3140 6.3140 6.3140 6.5449 6.5449 7.4454 7.4454 7.4454 7.4454 7.4609 7.4609 7.8031 7.8031 7.8031 7.8031 8.6944 8.6944 8.7450 8.7450 8.7450 8.7450 10.1411 10.1411 10.1836 10.1836 10.1836 10.1836 10.6992 10.6992 10.6992 10.6992 10.8449 10.8449 10.8449 10.8449 10.8449 10.8449 10.9178 10.9178 10.9178 10.9178 10.9352 10.9352 11.1467 11.1467 11.7143 11.7143 12.7194 12.7194 12.7194 12.7194 12.7383 12.7383 14.2220 14.2220 14.2875 14.2875 14.2875 14.2875 14.4853 14.4853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 ( 5658 PWs) bands (ev): -5.4702 -5.4702 -3.7751 -3.7751 -3.4273 -3.4273 -3.4244 -3.4244 -1.0929 -1.0929 -1.0702 -1.0702 -1.0357 -1.0357 0.0753 0.0753 4.3434 4.3434 4.4861 4.4861 4.5176 4.5176 5.0691 5.0691 5.2321 5.2321 5.5580 5.5580 5.9628 5.9628 6.3245 6.3245 6.4574 6.4574 6.4919 6.4919 6.6682 6.6682 7.1911 7.1911 7.2886 7.2886 7.5166 7.5166 7.5861 7.5861 7.8626 7.8626 7.9497 7.9497 8.5041 8.5041 8.5838 8.5838 9.2694 9.2694 10.1581 10.1581 10.3697 10.3697 10.4460 10.4460 10.5622 10.5622 10.7019 10.7019 10.7378 10.7378 10.8044 10.8044 10.8473 10.8473 10.8647 10.8647 10.9369 10.9369 11.0015 11.0015 11.1656 11.1656 12.1105 12.1105 12.6467 12.6467 12.7313 12.7313 12.8113 12.8113 13.9421 13.9421 13.9892 13.9892 14.1734 14.1734 14.2900 14.2900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 ( 5630 PWs) bands (ev): -5.0473 -5.0473 -4.4241 -4.4241 -3.3690 -3.3690 -3.3659 -3.3659 -0.9838 -0.9838 -0.9335 -0.9335 -0.8321 -0.8321 -0.4114 -0.4114 4.1673 4.1673 4.1812 4.1812 4.2668 4.2668 4.6804 4.6804 5.1552 5.1552 5.3171 5.3171 6.3393 6.3393 6.4603 6.4603 6.5102 6.5102 6.6715 6.6715 7.0355 7.0355 7.5020 7.5020 7.6150 7.6150 7.6883 7.6883 8.0261 8.0261 8.1254 8.1254 8.3108 8.3108 8.3438 8.3438 8.7216 8.7216 8.8309 8.8309 10.2435 10.2435 10.2986 10.2986 10.5487 10.5487 10.6627 10.6627 10.6939 10.6939 10.7658 10.7658 10.7913 10.7913 10.8361 10.8361 10.9181 10.9181 11.0954 11.0954 11.1454 11.1454 11.1834 11.1834 12.5969 12.5969 12.6990 12.6990 12.8962 12.8962 13.1108 13.1108 13.2226 13.2226 13.7384 13.7384 13.8510 13.8510 14.0317 14.0317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.2000 ( 5642 PWs) bands (ev): -5.3253 -5.3253 -3.7086 -3.7086 -3.7058 -3.7058 -3.4154 -3.4154 -1.1143 -1.1143 -1.0173 -1.0173 -0.9373 -0.9373 -0.1350 -0.1350 4.1941 4.1941 4.2133 4.2133 4.5406 4.5406 5.1702 5.1702 5.4059 5.4059 5.5637 5.5637 5.6525 5.6525 5.9431 5.9431 6.4705 6.4705 6.9493 6.9493 7.0481 7.0481 7.2464 7.2464 7.3076 7.3076 7.6341 7.6341 7.7823 7.7823 7.9079 7.9079 8.1201 8.1201 8.5159 8.5159 8.6855 8.6855 9.3835 9.3835 10.3238 10.3238 10.3979 10.3979 10.4426 10.4426 10.5525 10.5525 10.6431 10.6431 10.6819 10.6819 10.7173 10.7173 10.8354 10.8354 10.9278 10.9278 10.9605 10.9605 10.9944 10.9944 11.1786 11.1786 12.2833 12.2833 12.6751 12.6751 12.8064 12.8064 12.8633 12.8633 13.5090 13.5090 13.9017 13.9017 14.0433 14.0433 14.2422 14.2422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.4000 ( 5653 PWs) bands (ev): -4.9131 -4.9131 -4.3128 -4.3128 -3.5566 -3.5566 -3.4362 -3.4362 -1.0025 -1.0025 -0.8967 -0.8967 -0.8909 -0.8909 -0.5629 -0.5629 4.1189 4.1189 4.2706 4.2706 4.5061 4.5061 4.5616 4.5616 4.9148 4.9148 5.1439 5.1439 6.0994 6.0994 6.5992 6.5992 6.8573 6.8573 7.0043 7.0043 7.1442 7.1442 7.4684 7.4684 7.4990 7.4990 7.7853 7.7853 7.9788 7.9788 8.1219 8.1219 8.5626 8.5626 8.5902 8.5902 8.6434 8.6434 9.2643 9.2643 10.1977 10.1977 10.2979 10.2979 10.4292 10.4292 10.5868 10.5868 10.6545 10.6545 10.7050 10.7050 10.7587 10.7587 10.8316 10.8316 10.8957 10.8957 11.0795 11.0795 11.1330 11.1330 11.1485 11.1485 12.5997 12.5997 12.6675 12.6675 12.8845 12.8845 12.9994 12.9994 13.3681 13.3681 13.5017 13.5017 13.7495 13.7495 13.8493 13.8493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.4000 ( 5664 PWs) bands (ev): -4.5384 -4.5384 -4.0219 -4.0219 -4.0196 -4.0196 -3.6722 -3.6722 -1.0148 -1.0148 -0.9790 -0.9790 -0.8386 -0.8386 -0.7604 -0.7604 3.9019 3.9019 3.9780 3.9780 4.3619 4.3619 4.4033 4.4033 5.4211 5.4211 5.8592 5.8592 6.0509 6.0509 6.1257 6.1257 7.0233 7.0233 7.3200 7.3200 7.4669 7.4669 7.5966 7.5966 7.7443 7.7443 7.7626 7.7626 7.9242 7.9242 7.9530 7.9530 8.4413 8.4413 8.8882 8.8882 8.9000 8.9000 9.3697 9.3697 10.2434 10.2434 10.3184 10.3184 10.3633 10.3633 10.4639 10.4639 10.6630 10.6630 10.7010 10.7010 10.8434 10.8434 10.8601 10.8601 10.9133 10.9133 11.0118 11.0118 11.0974 11.0974 11.1175 11.1175 12.7074 12.7074 12.8248 12.8248 13.0163 13.0163 13.0233 13.0233 13.0777 13.0777 13.2694 13.2694 13.4799 13.4799 13.5224 13.5224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2000 0.2000 ( 5662 PWs) bands (ev): -5.1839 -5.1839 -3.6743 -3.6743 -3.6499 -3.6499 -3.6498 -3.6498 -1.1143 -1.1143 -1.1122 -1.1122 -0.8272 -0.8272 -0.3387 -0.3387 4.0891 4.0891 4.2985 4.2985 4.3015 4.3015 5.4058 5.4058 5.4908 5.4908 5.5047 5.5047 5.5959 5.5959 6.1620 6.1620 6.1705 6.1705 6.9947 6.9947 7.0009 7.0009 7.3958 7.3958 7.6137 7.6137 7.6182 7.6182 7.9210 7.9210 8.1547 8.1547 8.1578 8.1578 8.4507 8.4507 9.0824 9.0824 9.1211 9.1211 10.3432 10.3432 10.4858 10.4858 10.4933 10.4933 10.5393 10.5393 10.5659 10.5659 10.5962 10.5962 10.8232 10.8232 10.8470 10.8470 10.9217 10.9217 10.9386 10.9386 10.9754 10.9754 11.1838 11.1838 12.4043 12.4043 12.7848 12.7848 12.7866 12.7866 12.9958 12.9958 13.3592 13.3592 13.7715 13.7715 13.7741 13.7741 14.1512 14.1512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2000 0.4000 ( 5666 PWs) bands (ev): -4.7842 -4.7842 -4.2126 -4.2126 -3.5782 -3.5782 -3.5665 -3.5665 -1.1388 -1.1388 -1.0840 -1.0840 -0.7922 -0.7922 -0.6823 -0.6823 3.9765 3.9765 4.0639 4.0639 4.7115 4.7115 4.9585 4.9585 4.9988 4.9988 5.2719 5.2719 6.1819 6.1819 6.5177 6.5177 6.6388 6.6388 6.8808 6.8808 7.1846 7.1846 7.5879 7.5879 7.6284 7.6284 7.8641 7.8641 8.0859 8.0859 8.2671 8.2671 8.4715 8.4715 8.5702 8.5702 8.8071 8.8071 9.2770 9.2770 10.2831 10.2831 10.3719 10.3719 10.4171 10.4171 10.5097 10.5097 10.5816 10.5816 10.6360 10.6360 10.7168 10.7168 10.8191 10.8191 10.9450 10.9450 11.0326 11.0326 11.0678 11.0678 11.1443 11.1443 12.5507 12.5507 12.8887 12.8887 12.9970 12.9970 13.1042 13.1042 13.3277 13.3277 13.4825 13.4825 13.6735 13.6735 13.8556 13.8556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4000 0.4000 ( 5650 PWs) bands (ev): -4.4289 -4.4289 -3.9616 -3.9616 -3.9541 -3.9541 -3.6953 -3.6953 -1.2000 -1.2000 -1.1415 -1.1415 -0.9706 -0.9706 -0.9096 -0.9096 4.0233 4.0233 4.2105 4.2105 4.4705 4.4705 4.7185 4.7185 5.3157 5.3157 5.8646 5.8646 5.9926 5.9926 6.3568 6.3568 6.9638 6.9638 7.1542 7.1542 7.2458 7.2458 7.2679 7.2679 7.9151 7.9151 8.0843 8.0843 8.1082 8.1082 8.3832 8.3832 8.4465 8.4465 8.7731 8.7731 8.9303 8.9303 9.3156 9.3156 10.2052 10.2052 10.2875 10.2875 10.3563 10.3563 10.4333 10.4333 10.5137 10.5137 10.6139 10.6139 10.6538 10.6538 10.8040 10.8040 10.8835 10.8835 10.9840 10.9840 11.0402 11.0402 11.0895 11.0895 12.6770 12.6770 12.9227 12.9227 13.0147 13.0147 13.1479 13.1479 13.1880 13.1880 13.3003 13.3003 13.5286 13.5286 13.7152 13.7152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4000 0.4000 ( 5682 PWs) bands (ev): -4.1467 -4.1467 -3.8492 -3.8492 -3.8412 -3.8412 -3.8407 -3.8407 -1.3681 -1.3681 -1.3678 -1.3678 -1.2849 -1.2849 -1.1850 -1.1850 4.3297 4.3297 4.6757 4.6757 4.6819 4.6819 4.8116 4.8116 5.6562 5.6562 5.6652 5.6652 5.9060 5.9060 6.5903 6.5903 6.7253 6.7253 6.7304 6.7304 7.0110 7.0110 7.0196 7.0196 8.4723 8.4723 8.4804 8.4804 8.6039 8.6039 8.6790 8.6790 8.6899 8.6899 9.0306 9.0306 9.0707 9.0707 9.1089 9.1089 10.1282 10.1282 10.1423 10.1423 10.1554 10.1554 10.3074 10.3074 10.3205 10.3205 10.3903 10.3903 10.4650 10.4650 10.4660 10.4660 10.8082 10.8082 10.9028 10.9028 10.9252 10.9252 10.9388 10.9388 12.6190 12.6190 12.8046 12.8046 12.8065 12.8065 12.8342 12.8342 13.5261 13.5261 13.5316 13.5316 13.7179 13.7179 13.7303 13.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.2000 ( 5653 PWs) bands (ev): -4.9132 -4.9132 -4.3139 -4.3139 -3.5517 -3.5517 -3.4365 -3.4365 -1.0720 -1.0720 -0.9930 -0.9930 -0.7613 -0.7613 -0.5082 -0.5082 3.8860 3.8860 3.9029 3.9029 4.6233 4.6233 4.9173 4.9173 5.3741 5.3741 5.4199 5.4199 5.8281 5.8281 6.1149 6.1149 6.7401 6.7401 7.0466 7.0466 7.1464 7.1464 7.5173 7.5173 7.7752 7.7752 7.8801 7.8801 7.9048 7.9048 8.0712 8.0712 8.2398 8.2398 8.6049 8.6049 8.6926 8.6926 9.2370 9.2370 10.3768 10.3768 10.4095 10.4095 10.4570 10.4570 10.5592 10.5592 10.6567 10.6567 10.6607 10.6607 10.7345 10.7345 10.7901 10.7901 10.9946 10.9946 11.0662 11.0662 11.0862 11.0862 11.1385 11.1385 12.4742 12.4742 12.8993 12.8993 13.0235 13.0235 13.0920 13.0920 13.2059 13.2059 13.5331 13.5331 13.9060 13.9060 13.9835 13.9835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.4711 ev ! total energy = -412.87455384 Ry Harris-Foulkes estimate = -412.87455384 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 33.80711117 Ry hartree contribution = 55.31744099 Ry xc contribution = -164.72164297 Ry ewald contribution = -337.27746303 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file FeS2.save init_run : 8.00s CPU 19.96s WALL ( 1 calls) electrons : 165.77s CPU 169.63s WALL ( 1 calls) Called by init_run: wfcinit : 3.49s CPU 5.00s WALL ( 1 calls) potinit : 0.19s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 136.80s CPU 138.64s WALL ( 15 calls) sum_band : 18.91s CPU 19.45s WALL ( 15 calls) v_of_rho : 0.22s CPU 1.01s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.19s CPU 0.61s WALL ( 15 calls) newd : 10.31s CPU 10.43s WALL ( 15 calls) mix_rho : 0.27s CPU 1.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.29s WALL ( 341 calls) cegterg : 130.80s CPU 132.39s WALL ( 165 calls) Called by sum_band: sum_band:bec : 3.71s CPU 3.76s WALL ( 165 calls) addusdens : 2.58s CPU 2.58s WALL ( 15 calls) Called by *egterg: h_psi : 55.73s CPU 57.18s WALL ( 702 calls) s_psi : 14.73s CPU 14.80s WALL ( 702 calls) g_psi : 0.10s CPU 0.09s WALL ( 526 calls) cdiaghg : 42.45s CPU 42.45s WALL ( 680 calls) cegterg:over : 8.98s CPU 8.90s WALL ( 526 calls) cegterg:upda : 2.34s CPU 2.44s WALL ( 526 calls) cegterg:last : 1.45s CPU 1.47s WALL ( 177 calls) Called by h_psi: h_psi:vloc : 30.09s CPU 30.52s WALL ( 702 calls) h_psi:vnl : 25.56s CPU 26.53s WALL ( 702 calls) add_vuspsi : 10.77s CPU 11.13s WALL ( 702 calls) General routines calbec : 20.33s CPU 20.84s WALL ( 867 calls) fft : 0.56s CPU 1.68s WALL ( 459 calls) ffts : 0.05s CPU 0.13s WALL ( 120 calls) fftw : 34.32s CPU 34.52s WALL ( 199040 calls) interpolate : 0.12s CPU 0.21s WALL ( 120 calls) Parallel routines fft_scatter : 23.77s CPU 23.72s WALL ( 199619 calls) PWSCF : 3m 1.60s CPU 3m39.25s WALL This run was terminated on: 13: 3:52 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=