Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:15:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 41 11 1805 1216 182 Max 54 42 13 1810 1232 188 Sum 1941 1505 429 65117 44059 6667 bravais-lattice index = 14 lattice parameter (alat) = 10.1667 a.u. unit-cell volume = 1050.8563 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.166726 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: /users/gautes/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: /users/gautes/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 and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 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: 65117 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 44059 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 316, 96) NL pseudopotentials 0.98 Mb ( 158, 408) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1810) G-vector shells 0.00 Mb ( 405) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.85 Mb ( 316, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.20 Mb ( 408, 2, 96) Arrays for rho mixing 0.61 Mb ( 5000, 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 3.7 secs per-process dynamical memory: 41.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.56E-04, avg # of iterations = 2.8 total cpu time spent up to now is 10.9 secs total energy = -412.51022396 Ry Harris-Foulkes estimate = -412.62762558 Ry estimated scf accuracy < 0.27718317 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 3.0 total cpu time spent up to now is 14.9 secs total energy = -412.29813794 Ry Harris-Foulkes estimate = -412.65481347 Ry estimated scf accuracy < 1.23547010 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 3.0 total cpu time spent up to now is 19.1 secs total energy = -412.47854987 Ry Harris-Foulkes estimate = -412.64063811 Ry estimated scf accuracy < 1.04332516 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 2.5 total cpu time spent up to now is 22.5 secs total energy = -412.55211377 Ry Harris-Foulkes estimate = -412.55239044 Ry estimated scf accuracy < 0.00185194 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 5.0 total cpu time spent up to now is 28.5 secs total energy = -412.55432597 Ry Harris-Foulkes estimate = -412.55443991 Ry estimated scf accuracy < 0.00086340 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 1.0 total cpu time spent up to now is 31.4 secs total energy = -412.55428058 Ry Harris-Foulkes estimate = -412.55434720 Ry estimated scf accuracy < 0.00028202 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-07, avg # of iterations = 2.0 total cpu time spent up to now is 34.9 secs total energy = -412.55431584 Ry Harris-Foulkes estimate = -412.55431859 Ry estimated scf accuracy < 0.00001599 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 3.3 total cpu time spent up to now is 38.7 secs total energy = -412.55431898 Ry Harris-Foulkes estimate = -412.55431912 Ry estimated scf accuracy < 0.00000078 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-10, avg # of iterations = 4.0 total cpu time spent up to now is 42.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5497 PWs) bands (ev): -4.9499 -4.9499 -2.0318 -2.0318 -2.0245 -2.0245 -2.0245 -2.0245 -1.4041 -1.4041 -1.4041 -1.4041 -1.4038 -1.4038 0.5506 0.5506 4.0328 4.0328 4.0328 4.0328 4.0330 4.0330 5.7580 5.7580 5.7590 5.7590 5.7590 5.7590 5.7687 5.7687 5.8034 5.8034 5.8034 5.8034 6.2606 6.2606 6.2606 6.2606 7.6311 7.6311 7.6311 7.6311 8.0278 8.0278 8.0479 8.0479 8.0479 8.0479 8.6226 8.6226 10.0922 10.0922 10.0922 10.0922 10.1210 10.1210 10.1358 10.1358 10.1358 10.1358 10.4676 10.4676 10.4676 10.4676 10.5218 10.5218 10.6011 10.6011 10.6849 10.6849 10.7318 10.7318 10.7318 10.7318 11.5372 11.5372 11.8518 11.8518 11.8647 11.8647 11.8647 11.8647 12.1318 12.1318 12.1334 12.1334 12.1334 12.1334 12.5726 12.5726 12.6709 12.6709 12.6709 12.6709 14.6084 14.6084 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 5526 PWs) bands (ev): -4.7820 -4.7820 -2.6297 -2.6297 -1.9569 -1.9569 -1.9326 -1.9326 -1.4446 -1.4446 -1.2679 -1.2679 -1.2458 -1.2458 0.2758 0.2758 3.9459 3.9459 4.1869 4.1869 4.5087 4.5087 5.1248 5.1248 5.6840 5.6840 5.7283 5.7283 5.7325 5.7325 5.9362 5.9362 6.2044 6.2044 6.2608 6.2608 6.4755 6.4755 7.5118 7.5118 7.7548 7.7548 8.1732 8.1732 8.2320 8.2320 8.4801 8.4801 8.9275 8.9275 9.6619 9.6619 9.6862 9.6862 9.7361 9.7361 10.0286 10.0286 10.2175 10.2175 10.3078 10.3078 10.4662 10.4662 10.4956 10.4956 10.5442 10.5442 10.7250 10.7250 10.8471 10.8471 10.9129 10.9129 11.4893 11.4893 11.4958 11.4958 11.8865 11.8865 11.9290 11.9290 12.0676 12.0676 12.2214 12.2214 12.2346 12.2346 12.5379 12.5379 12.7328 12.7328 13.1131 13.1131 14.5544 14.5544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 5530 PWs) bands (ev): -4.2923 -4.2923 -3.5316 -3.5316 -1.7778 -1.7778 -1.6797 -1.6797 -1.5769 -1.5769 -1.3745 -1.3745 -0.8795 -0.8795 -0.3094 -0.3094 3.9504 3.9504 4.3463 4.3463 4.6539 4.6539 5.2682 5.2682 5.3791 5.3791 5.6365 5.6365 5.9884 5.9884 6.0881 6.0881 6.1474 6.1474 6.8837 6.8837 7.0592 7.0592 7.2850 7.2850 7.8706 7.8706 8.3066 8.3066 8.5312 8.5312 8.5397 8.5397 8.8793 8.8793 9.2936 9.2936 9.3733 9.3733 9.5091 9.5091 9.6354 9.6354 9.9800 9.9800 10.3550 10.3550 10.4323 10.4323 10.6095 10.6095 10.7688 10.7688 10.7752 10.7752 10.9153 10.9153 11.0961 11.0961 11.1824 11.1824 11.2539 11.2539 11.5592 11.5592 12.0037 12.0037 12.0527 12.0527 12.1569 12.1569 12.3174 12.3174 12.7160 12.7160 13.1424 13.1424 13.7217 13.7217 14.1835 14.1841 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 0.9987 0.9987 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 ( 5517 PWs) bands (ev): -4.6163 -4.6163 -2.5166 -2.5166 -2.5051 -2.5051 -1.8586 -1.8586 -1.4329 -1.4329 -1.2781 -1.2781 -1.1411 -1.1411 0.0517 0.0517 4.0491 4.0491 4.4370 4.4370 4.6441 4.6441 5.1649 5.1649 5.5063 5.5063 5.5490 5.5490 5.8149 5.8149 6.1291 6.1291 6.2909 6.2909 6.4332 6.4332 6.5457 6.5457 7.4805 7.4805 7.7376 7.7376 8.2183 8.2183 8.5104 8.5104 8.5789 8.5789 8.9314 8.9314 9.3180 9.3180 9.6909 9.6909 9.8384 9.8384 9.8529 9.8529 10.0913 10.0913 10.2708 10.2708 10.4663 10.4663 10.5102 10.5102 10.5516 10.5516 10.7031 10.7031 10.8436 10.8436 11.0241 11.0241 11.2151 11.2151 11.5414 11.5414 11.6563 11.6563 11.7759 11.7759 12.1100 12.1100 12.1365 12.1365 12.4390 12.4390 12.6492 12.6492 13.0149 13.0149 13.1203 13.1203 14.5021 14.5023 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 0.9996 0.9996 0.3750 0.3750 0.0001 0.0001 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 ( 5538 PWs) bands (ev): -4.1332 -4.1332 -3.3849 -3.3849 -2.2038 -2.2038 -1.7832 -1.7832 -1.6008 -1.6008 -1.2873 -1.2873 -0.9441 -0.9441 -0.4426 -0.4426 4.4039 4.4039 4.4908 4.4908 4.9078 4.9078 5.0376 5.0376 5.2059 5.2059 5.5179 5.5179 6.0877 6.0877 6.4496 6.4496 6.4993 6.4993 6.7476 6.7476 7.1442 7.1442 7.2623 7.2623 7.8042 7.8042 8.1900 8.1900 8.2696 8.2696 8.6189 8.6189 8.9033 8.9033 9.2991 9.2991 9.5337 9.5337 9.5519 9.5519 9.8754 9.8754 10.0318 10.0318 10.1742 10.1742 10.4853 10.4853 10.5403 10.5403 10.6058 10.6058 10.6174 10.6174 10.7964 10.7964 11.1030 11.1030 11.1673 11.1673 11.2810 11.2810 11.4579 11.4579 11.7600 11.7600 11.9752 11.9752 12.0168 12.0168 12.1836 12.1836 13.2252 13.2252 13.3771 13.3771 13.5477 13.5477 13.9916 13.9916 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 0.0003 0.0003 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 ( 5520 PWs) bands (ev): -3.6726 -3.6726 -2.9743 -2.9743 -2.9667 -2.9667 -2.3610 -2.3610 -1.3932 -1.3932 -1.1387 -1.1387 -1.0495 -1.0495 -0.7322 -0.7322 4.3903 4.3903 4.7268 4.7268 4.9778 4.9778 5.2373 5.2373 5.5358 5.5358 5.9833 5.9833 6.0531 6.0531 6.4929 6.4929 6.8233 6.8233 7.1704 7.1704 7.3289 7.3289 7.4142 7.4142 7.4368 7.4368 7.8642 7.8642 8.2518 8.2518 8.5847 8.5847 8.9373 8.9373 9.1977 9.1977 9.3637 9.3637 9.3829 9.3829 9.8284 9.8284 9.8889 9.8889 10.0642 10.0642 10.2698 10.2698 10.5200 10.5200 10.5446 10.5446 10.7316 10.7316 10.7855 10.7855 11.0249 11.0249 11.1276 11.1276 11.1936 11.1936 11.2680 11.2680 11.6607 11.6607 11.9124 11.9124 11.9875 11.9875 12.1445 12.1445 13.6791 13.6792 13.6892 13.6892 13.8768 13.8768 13.9278 13.9281 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 0.3029 0.3029 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 ( 5521 PWs) bands (ev): -4.4526 -4.4526 -2.4161 -2.4161 -2.3829 -2.3829 -2.3795 -2.3795 -1.3401 -1.3401 -1.3399 -1.3399 -1.1842 -1.1842 -0.1494 -0.1494 4.4269 4.4269 4.4299 4.4299 4.6214 4.6214 5.2623 5.2623 5.6164 5.6164 5.6240 5.6240 6.1064 6.1064 6.1153 6.1153 6.2565 6.2565 6.5225 6.5225 6.5225 6.5225 7.6297 7.6297 7.6381 7.6381 8.2032 8.2032 8.5207 8.5207 8.7347 8.7347 8.7491 8.7491 9.5145 9.5145 9.5273 9.5273 9.8297 9.8297 9.9377 9.9377 9.9436 9.9436 10.2050 10.2050 10.2701 10.2701 10.2773 10.2773 10.4174 10.4174 10.9026 10.9026 10.9170 10.9170 10.9668 10.9668 11.0183 11.0183 11.5255 11.5255 11.5510 11.5510 11.7319 11.7319 12.1947 12.1947 12.3513 12.3513 12.3634 12.3634 12.7089 12.7089 13.1606 13.1606 13.1675 13.1675 14.3857 14.3858 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 0.9999 0.9999 0.9993 0.9993 0.0023 0.0023 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 ( 5545 PWs) bands (ev): -3.9765 -3.9765 -3.2430 -3.2430 -2.1007 -2.1007 -2.0360 -2.0360 -1.6882 -1.6882 -1.5756 -1.5756 -0.9815 -0.9815 -0.5696 -0.5696 4.4844 4.4844 4.7596 4.7596 4.8647 4.8647 5.0741 5.0741 5.6358 5.6358 5.9076 5.9076 6.2896 6.2896 6.3261 6.3261 6.4461 6.4461 6.7931 6.7931 7.0918 7.0918 7.3839 7.3839 7.8386 7.8386 7.8859 7.8859 8.5314 8.5314 8.6538 8.6538 8.8113 8.8113 9.1445 9.1445 9.3112 9.3112 9.7454 9.7454 9.8692 9.8692 9.9461 9.9461 10.1343 10.1343 10.2609 10.2609 10.2970 10.2970 10.4688 10.4688 10.6351 10.6351 10.8302 10.8302 10.9200 10.9200 10.9614 10.9614 11.2712 11.2712 11.2913 11.2913 11.7824 11.7824 12.0576 12.0576 12.3809 12.3809 12.5419 12.5419 13.0008 13.0009 13.3123 13.3123 13.7290 13.7290 13.9743 13.9745 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 0.0001 0.0001 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 ( 5546 PWs) bands (ev): -3.5228 -3.5228 -2.8385 -2.8385 -2.8296 -2.8296 -2.2372 -2.2372 -1.7510 -1.7510 -1.3650 -1.3650 -1.2953 -1.2953 -0.9286 -0.9286 4.7226 4.7226 4.9674 4.9674 5.0957 5.0957 5.1405 5.1405 5.9618 5.9618 6.0983 6.0983 6.3540 6.3540 6.4746 6.4746 6.9442 6.9442 7.1730 7.1730 7.1935 7.1935 7.5706 7.5706 7.7667 7.7667 7.8834 7.8834 8.3906 8.3906 8.5228 8.5228 8.8094 8.8094 8.9137 8.9137 9.1562 9.1562 9.4646 9.4646 9.6586 9.6586 9.8096 9.8096 9.8716 9.8716 10.0364 10.0364 10.3060 10.3060 10.3796 10.3796 10.6018 10.6018 10.7517 10.7517 10.8103 10.8103 10.8798 10.8798 10.9786 10.9786 11.0279 11.0279 12.0791 12.0791 12.2746 12.2746 12.3791 12.3791 12.4447 12.4447 13.1136 13.1136 13.4368 13.4368 13.5170 13.5170 13.6756 13.6756 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 ( 5562 PWs) bands (ev): -3.0915 -3.0915 -2.4650 -2.4650 -2.4373 -2.4373 -2.4354 -2.4354 -1.9050 -1.9050 -1.9044 -1.9044 -1.8429 -1.8429 -1.3923 -1.3923 5.1718 5.1718 5.1831 5.1831 5.1856 5.1856 5.3384 5.3384 6.3832 6.3832 6.3852 6.3852 6.7984 6.7984 6.8001 6.8001 7.1180 7.1180 7.4811 7.4811 7.5016 7.5016 7.6579 7.6579 7.9647 7.9647 7.9842 7.9842 8.1814 8.1814 8.1843 8.1843 8.7243 8.7243 8.9861 8.9861 9.0114 9.0114 9.2154 9.2154 9.4193 9.4193 9.4340 9.4340 9.6747 9.6747 9.9192 9.9192 9.9338 9.9338 10.0681 10.0681 10.4496 10.4496 10.4527 10.4527 10.6216 10.6216 10.6852 10.6852 10.7109 10.7109 10.7253 10.7253 12.5112 12.5112 12.5983 12.5983 12.7123 12.7123 12.7179 12.7179 12.7636 12.7636 12.9767 12.9767 12.9864 12.9864 13.0181 13.0181 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 ( 5538 PWs) bands (ev): -4.1335 -4.1335 -3.3875 -3.3875 -2.1625 -2.1625 -1.7216 -1.7216 -1.6660 -1.6660 -1.4382 -1.4382 -0.8437 -0.8437 -0.4072 -0.4072 4.0436 4.0436 4.4406 4.4406 5.0405 5.0405 5.2814 5.2814 5.5118 5.5118 5.7529 5.7529 5.9888 5.9888 6.0252 6.0252 6.4196 6.4196 6.8199 6.8199 7.2009 7.2009 7.2812 7.2812 7.7775 7.7775 7.9262 7.9262 8.5099 8.5099 8.6786 8.6786 8.7208 8.7208 9.3305 9.3305 9.4385 9.4385 9.7513 9.7513 9.8447 9.8447 9.8727 9.8727 10.3536 10.3536 10.4184 10.4184 10.4678 10.4678 10.5381 10.5381 10.7876 10.7876 10.8422 10.8422 11.0517 11.0517 11.0834 11.0834 11.3535 11.3535 11.4292 11.4292 11.5890 11.5890 11.8626 11.8626 12.2368 12.2368 12.4866 12.4866 13.1618 13.1618 13.3285 13.3285 13.6879 13.6879 14.0066 14.0067 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 0.9883 0.9883 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 11.6494 ev ! total energy = -412.55431916 Ry Harris-Foulkes estimate = -412.55431917 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 32.88655931 Ry hartree contribution = 56.34053861 Ry xc contribution = -164.74988902 Ry ewald contribution = -337.03126553 Ry smearing contrib. (-TS) = -0.00026254 Ry convergence has been achieved in 9 iterations Writing output data file FeS2.save init_run : 1.63s CPU 1.71s WALL ( 1 calls) electrons : 38.57s CPU 39.07s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 1.38s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 31.43s CPU 31.82s WALL ( 10 calls) sum_band : 5.64s CPU 5.70s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.03s WALL ( 10 calls) newd : 1.47s CPU 1.50s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 231 calls) cegterg : 29.34s CPU 29.71s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.64s CPU 1.64s WALL ( 110 calls) addusdens : 0.46s CPU 0.46s WALL ( 10 calls) Called by *egterg: h_psi : 18.53s CPU 18.70s WALL ( 436 calls) s_psi : 3.28s CPU 3.30s WALL ( 436 calls) g_psi : 0.05s CPU 0.03s WALL ( 315 calls) cdiaghg : 5.77s CPU 5.94s WALL ( 414 calls) cegterg:over : 1.09s CPU 1.07s WALL ( 315 calls) cegterg:upda : 0.70s CPU 0.75s WALL ( 315 calls) cegterg:last : 0.39s CPU 0.38s WALL ( 118 calls) cdiaghg:chol : 0.32s CPU 0.36s WALL ( 414 calls) cdiaghg:inve : 0.24s CPU 0.26s WALL ( 414 calls) cdiaghg:para : 0.46s CPU 0.46s WALL ( 828 calls) Called by h_psi: h_psi:vloc : 12.95s CPU 13.16s WALL ( 436 calls) h_psi:vnl : 5.52s CPU 5.49s WALL ( 436 calls) add_vuspsi : 3.14s CPU 3.09s WALL ( 436 calls) General routines calbec : 3.28s CPU 3.28s WALL ( 546 calls) fft : 0.08s CPU 0.09s WALL ( 304 calls) ffts : 0.02s CPU 0.03s WALL ( 80 calls) fftw : 14.48s CPU 14.79s WALL ( 138284 calls) interpolate : 0.05s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 4.91s CPU 5.16s WALL ( 138668 calls) PWSCF : 42.94s CPU 44.43s WALL This run was terminated on: 18:15:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=