Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:16: 0 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 62 48 13 2242 1520 230 Max 63 49 15 2249 1539 236 Sum 2249 1757 505 80797 55179 8409 bravais-lattice index = 14 lattice parameter (alat) = 10.9338 a.u. unit-cell volume = 1307.1014 (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)= 10.933766 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 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 PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Se 6.00 78.96000 Se( 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 80797 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 55179 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 400, 96) NL pseudopotentials 0.76 Mb ( 200, 248) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2244) G-vector shells 0.00 Mb ( 476) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.34 Mb ( 400, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.73 Mb ( 248, 2, 96) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 79.99726, renormalised to 80.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 34.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.0 secs total energy = -411.06276197 Ry Harris-Foulkes estimate = -411.93829887 Ry estimated scf accuracy < 1.17435185 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 4.9 total cpu time spent up to now is 11.6 secs total energy = -409.17743817 Ry Harris-Foulkes estimate = -414.88620724 Ry estimated scf accuracy < 29.20286180 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 3.0 total cpu time spent up to now is 15.9 secs total energy = -411.78998411 Ry Harris-Foulkes estimate = -411.80494352 Ry estimated scf accuracy < 0.08342011 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.6 total cpu time spent up to now is 18.4 secs total energy = -411.79644834 Ry Harris-Foulkes estimate = -411.79697478 Ry estimated scf accuracy < 0.00184026 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 4.8 total cpu time spent up to now is 23.8 secs total energy = -411.79749506 Ry Harris-Foulkes estimate = -411.79792008 Ry estimated scf accuracy < 0.00161473 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 2.4 total cpu time spent up to now is 26.7 secs total energy = -411.79772182 Ry Harris-Foulkes estimate = -411.79778177 Ry estimated scf accuracy < 0.00032396 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-07, avg # of iterations = 2.0 total cpu time spent up to now is 29.4 secs total energy = -411.79774899 Ry Harris-Foulkes estimate = -411.79775049 Ry estimated scf accuracy < 0.00000685 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-09, avg # of iterations = 4.0 total cpu time spent up to now is 33.8 secs total energy = -411.79775276 Ry Harris-Foulkes estimate = -411.79775292 Ry estimated scf accuracy < 0.00000175 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 1.0 total cpu time spent up to now is 36.2 secs total energy = -411.79775257 Ry Harris-Foulkes estimate = -411.79775278 Ry estimated scf accuracy < 0.00000129 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 1.6 total cpu time spent up to now is 38.7 secs total energy = -411.79775263 Ry Harris-Foulkes estimate = -411.79775264 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-11, avg # of iterations = 3.5 total cpu time spent up to now is 42.6 secs total energy = -411.79775265 Ry Harris-Foulkes estimate = -411.79775266 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-11, avg # of iterations = 1.3 total cpu time spent up to now is 45.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6931 PWs) bands (ev): -5.9708 -5.9708 -4.0177 -4.0177 -4.0177 -4.0177 -4.0149 -4.0149 -2.3133 -2.3133 -2.3111 -2.3111 -2.3111 -2.3111 -1.1117 -1.1117 4.2623 4.2623 4.2827 4.2827 4.2827 4.2827 4.8292 4.8292 4.9180 4.9180 4.9180 4.9180 5.4712 5.4712 5.6905 5.6905 5.6905 5.6905 5.7519 5.7519 5.7519 5.7519 6.4386 6.4386 7.0347 7.0347 7.0347 7.0347 7.0649 7.0649 7.4101 7.4101 7.4101 7.4101 8.1913 8.1913 8.3112 8.3112 8.3112 8.3112 9.4549 9.4549 9.4922 9.4922 9.4922 9.4922 9.8006 9.8006 9.8006 9.8006 9.9268 9.9268 9.9268 9.9268 9.9552 9.9552 10.0807 10.0807 10.1092 10.1092 10.1092 10.1092 10.1994 10.1994 10.6847 10.6847 11.3643 11.3643 11.3643 11.3643 11.3857 11.3857 13.0005 13.0006 13.1778 13.1778 13.1778 13.1778 13.1945 13.1945 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 0.2500 ( 6896 PWs) bands (ev): -5.7673 -5.7673 -4.4514 -4.4514 -3.9826 -3.9826 -3.9785 -3.9785 -2.2475 -2.2475 -2.2016 -2.2016 -2.1777 -2.1777 -1.3680 -1.3680 3.9777 3.9777 4.0180 4.0180 4.0495 4.0495 4.5525 4.5525 4.7480 4.7480 4.9503 4.9503 5.6058 5.6058 5.9454 5.9454 6.0305 6.0305 6.0705 6.0705 6.2087 6.2087 6.8012 6.8012 6.8180 6.8180 7.1183 7.1183 7.2489 7.2489 7.4815 7.4815 7.6611 7.6611 7.9374 7.9374 8.0696 8.0696 8.7205 8.7205 9.4444 9.4444 9.6319 9.6319 9.6828 9.6828 9.7916 9.7916 9.8284 9.8284 9.8558 9.8558 9.9204 9.9204 9.9472 9.9472 10.0102 10.0102 10.1183 10.1183 10.1881 10.1881 10.2357 10.2357 11.1284 11.1284 11.3264 11.3264 11.4421 11.4421 11.5995 11.5995 12.5331 12.5331 12.7053 12.7053 12.8520 12.8520 13.0267 13.0267 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 0.0000-0.5000 ( 6920 PWs) bands (ev): -5.2017 -5.2017 -5.2017 -5.2017 -3.9433 -3.9433 -3.9433 -3.9433 -2.1376 -2.1376 -2.1376 -2.1376 -1.8556 -1.8556 -1.8556 -1.8556 3.7096 3.7096 3.7096 3.7096 4.2008 4.2008 4.2008 4.2008 4.7469 4.7469 4.7469 4.7469 5.9943 5.9943 5.9943 5.9943 6.1043 6.1043 6.1043 6.1043 7.0234 7.0234 7.0234 7.0234 7.2835 7.2835 7.2835 7.2835 7.4488 7.4488 7.4488 7.4488 7.8060 7.8060 7.8060 7.8060 8.1123 8.1123 8.1123 8.1123 9.4383 9.4383 9.4383 9.4383 9.8107 9.8107 9.8107 9.8107 9.8955 9.8955 9.8955 9.8955 9.9242 9.9242 9.9242 9.9242 10.1635 10.1635 10.1635 10.1635 10.2661 10.2661 10.2661 10.2661 11.5735 11.5735 11.5735 11.5735 11.6113 11.6113 11.6113 11.6113 12.4115 12.4115 12.4115 12.4115 12.6787 12.6787 12.6787 12.6787 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 0.2500 0.2500 ( 6889 PWs) bands (ev): -5.5711 -5.5711 -4.3490 -4.3490 -4.3450 -4.3450 -3.9992 -3.9992 -2.2570 -2.2570 -2.1568 -2.1568 -2.0759 -2.0759 -1.5796 -1.5796 3.7591 3.7591 3.7690 3.7690 4.1824 4.1824 4.7233 4.7233 4.7577 4.7577 5.0994 5.0994 5.1895 5.1895 5.5555 5.5555 6.1697 6.1697 6.5323 6.5323 6.7760 6.7760 6.8581 6.8581 6.9594 6.9594 7.3216 7.3216 7.4100 7.4100 7.5479 7.5479 7.7845 7.7845 7.9846 7.9846 8.0331 8.0331 8.8803 8.8803 9.5296 9.5296 9.5640 9.5640 9.6757 9.6757 9.7364 9.7364 9.7732 9.7732 9.7911 9.7911 9.8427 9.8427 9.9603 9.9603 10.0777 10.0777 10.1132 10.1132 10.1756 10.1756 10.2373 10.2373 11.1847 11.1847 11.4258 11.4258 11.5881 11.5881 11.8529 11.8529 11.9837 11.9837 12.3148 12.3148 12.7601 12.7601 12.9374 12.9374 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 0.2500-0.5000 ( 6856 PWs) bands (ev): -5.0323 -5.0323 -5.0323 -5.0323 -4.1315 -4.1315 -4.1315 -4.1315 -2.1198 -2.1198 -2.1198 -2.1198 -1.9617 -1.9617 -1.9617 -1.9617 3.9707 3.9707 3.9707 3.9707 4.0138 4.0138 4.0138 4.0138 4.5326 4.5326 4.5326 4.5326 5.9780 5.9780 5.9780 5.9780 6.7262 6.7262 6.7262 6.7262 6.9221 6.9221 6.9221 6.9221 7.2465 7.2465 7.2465 7.2465 7.3543 7.3543 7.3543 7.3543 8.0917 8.0917 8.0917 8.0917 8.4385 8.4385 8.4385 8.4385 9.3724 9.3724 9.3724 9.3724 9.5913 9.5913 9.5913 9.5913 9.8590 9.8590 9.8590 9.8590 9.9075 9.9075 9.9075 9.9075 10.1531 10.1531 10.1531 10.1531 10.2127 10.2127 10.2127 10.2127 11.4778 11.4778 11.4778 11.4778 11.5837 11.5837 11.5837 11.5837 12.2968 12.2968 12.2968 12.2968 12.3642 12.3642 12.3642 12.3642 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 = 0.0000-0.5000-0.5000 ( 6872 PWs) bands (ev): -4.5960 -4.5960 -4.5960 -4.5960 -4.5955 -4.5955 -4.5955 -4.5955 -2.0745 -2.0745 -2.0745 -2.0745 -2.0719 -2.0719 -2.0719 -2.0719 3.7703 3.7703 3.7703 3.7703 3.7928 3.7928 3.7928 3.7928 5.5331 5.5331 5.5331 5.5331 5.5653 5.5653 5.5653 5.5653 6.8434 6.8434 6.8434 6.8434 6.8528 6.8528 6.8528 6.8528 7.4246 7.4246 7.4246 7.4246 7.4572 7.4572 7.4572 7.4572 8.2072 8.2072 8.2072 8.2072 8.2321 8.2321 8.2321 8.2321 9.4868 9.4868 9.4868 9.4868 9.5121 9.5121 9.5121 9.5121 9.9301 9.9301 9.9301 9.9301 9.9424 9.9424 9.9424 9.9424 10.1336 10.1336 10.1336 10.1336 10.1579 10.1579 10.1579 10.1579 11.7565 11.7565 11.7565 11.7565 11.7638 11.7638 11.7638 11.7638 11.9525 11.9525 11.9525 11.9525 11.9674 11.9674 11.9674 11.9674 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 = 0.2500 0.2500 0.2500 ( 6899 PWs) bands (ev): -5.3839 -5.3839 -4.3008 -4.3008 -4.2713 -4.2713 -4.2703 -4.2703 -2.2782 -2.2782 -2.2778 -2.2778 -2.0018 -2.0018 -1.7906 -1.7906 3.6952 3.6952 3.9580 3.9580 3.9653 3.9653 4.7455 4.7455 5.0058 5.0058 5.0721 5.0721 5.2308 5.2308 5.9273 5.9273 6.0172 6.0172 6.5426 6.5426 6.5985 6.5985 7.0882 7.0882 7.2824 7.2824 7.2949 7.2949 7.5054 7.5054 7.7550 7.7550 7.7566 7.7566 7.8736 7.8736 8.4467 8.4467 8.5468 8.5468 9.5690 9.5690 9.5856 9.5856 9.6053 9.6053 9.6342 9.6342 9.6939 9.6939 9.6984 9.6984 9.9845 9.9845 9.9979 9.9979 10.0502 10.0502 10.1054 10.1054 10.1208 10.1208 10.2277 10.2277 11.2769 11.2769 11.7280 11.7280 11.7340 11.7340 11.8253 11.8253 12.0989 12.0989 12.1795 12.1795 12.2022 12.2022 12.8632 12.8632 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 = 0.2500 0.2500-0.5000 ( 6886 PWs) bands (ev): -4.8807 -4.8807 -4.8804 -4.8804 -4.2085 -4.2085 -4.2081 -4.2081 -2.2877 -2.2877 -2.2874 -2.2874 -2.0277 -2.0277 -2.0250 -2.0250 3.7479 3.7479 3.7574 3.7574 4.4128 4.4128 4.4499 4.4499 4.7450 4.7450 4.7656 4.7656 6.0501 6.0501 6.1136 6.1136 6.4459 6.4459 6.4685 6.4685 6.8461 6.8461 6.8650 6.8650 7.3017 7.3017 7.3221 7.3221 7.7551 7.7551 7.7796 7.7796 7.9011 7.9011 7.9070 7.9070 8.4047 8.4047 8.4475 8.4475 9.4517 9.4517 9.4614 9.4614 9.5779 9.5779 9.5861 9.5861 9.6843 9.6843 9.7039 9.7039 9.8505 9.8505 9.9072 9.9072 10.0653 10.0653 10.0776 10.0776 10.1930 10.1930 10.1932 10.1932 11.4469 11.4469 11.4525 11.4525 11.9270 11.9270 11.9390 11.9390 12.0132 12.0132 12.0321 12.0321 12.6141 12.6141 12.6204 12.6204 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 = 0.2500-0.5000-0.5000 ( 6920 PWs) bands (ev): -4.5144 -4.5144 -4.5144 -4.5144 -4.5142 -4.5142 -4.5135 -4.5135 -2.2650 -2.2650 -2.2648 -2.2648 -2.2641 -2.2641 -2.2614 -2.2614 4.0199 4.0199 4.0504 4.0504 4.0571 4.0571 4.0646 4.0646 5.5111 5.5111 5.5472 5.5472 5.5475 5.5475 5.5745 5.5745 6.7243 6.7243 6.7300 6.7300 6.7480 6.7480 6.8070 6.8070 7.5998 7.5998 7.6117 7.6117 7.6426 7.6426 7.6782 7.6782 8.2168 8.2168 8.2295 8.2295 8.2394 8.2394 8.2433 8.2433 9.4245 9.4245 9.4251 9.4251 9.4523 9.4523 9.4535 9.4535 9.7103 9.7103 9.7166 9.7166 9.7206 9.7206 9.7419 9.7419 10.0239 10.0239 10.0592 10.0592 10.0636 10.0636 10.0788 10.0788 11.4979 11.4979 11.5027 11.5027 11.5067 11.5067 11.5198 11.5198 12.3823 12.3823 12.4019 12.4019 12.4291 12.4291 12.4348 12.4348 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 =-0.5000-0.5000-0.5000 ( 6872 PWs) bands (ev): -4.4209 -4.4209 -4.4209 -4.4209 -4.4209 -4.4209 -4.4198 -4.4198 -2.4602 -2.4602 -2.4602 -2.4602 -2.4602 -2.4602 -2.4565 -2.4565 4.3123 4.3123 4.3784 4.3784 4.3784 4.3784 4.3784 4.3784 5.4362 5.4362 5.4991 5.4991 5.4991 5.4991 5.4991 5.4991 6.5016 6.5016 6.5016 6.5016 6.5016 6.5016 6.5922 6.5922 8.0008 8.0008 8.0008 8.0008 8.0008 8.0008 8.2031 8.2031 8.4248 8.4248 8.5367 8.5367 8.5367 8.5367 8.5367 8.5367 9.1495 9.1495 9.1495 9.1495 9.1495 9.1495 9.1577 9.1577 9.4391 9.4391 9.4391 9.4391 9.4391 9.4391 9.4522 9.4522 9.9141 9.9141 9.9629 9.9629 9.9629 9.9629 9.9629 9.9629 11.2580 11.2580 11.2580 11.2580 11.2580 11.2580 11.2883 11.2883 12.5692 12.5692 12.5692 12.5692 12.5692 12.5692 12.6068 12.6068 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 = 0.0000-0.5000 0.2500 ( 6856 PWs) bands (ev): -5.0332 -5.0332 -5.0329 -5.0329 -4.1281 -4.1281 -4.1277 -4.1277 -2.1931 -2.1931 -2.1929 -2.1929 -1.8862 -1.8862 -1.8825 -1.8825 3.5076 3.5076 3.5105 3.5105 4.3812 4.3812 4.4336 4.4336 5.0100 5.0100 5.0323 5.0323 5.4397 5.4397 5.5612 5.5612 6.6761 6.6761 6.6976 6.6976 6.7907 6.7907 6.8985 6.8985 7.2326 7.2326 7.3399 7.3399 7.5548 7.5548 7.5924 7.5924 7.8758 7.8758 7.8914 7.8914 8.3323 8.3323 8.3769 8.3769 9.5785 9.5785 9.5844 9.5844 9.6460 9.6460 9.6679 9.6679 9.8151 9.8151 9.8260 9.8260 9.8715 9.8715 9.9199 9.9199 10.1441 10.1441 10.1561 10.1561 10.1941 10.1941 10.2072 10.2072 11.4439 11.4439 11.4481 11.4481 11.9027 11.9027 11.9128 11.9128 12.2637 12.2637 12.2716 12.2716 12.4821 12.4821 12.5169 12.5169 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 10.4904 ev ! total energy = -411.79775265 Ry Harris-Foulkes estimate = -411.79775265 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 20.38368283 Ry hartree contribution = 59.09159246 Ry xc contribution = -175.37869461 Ry ewald contribution = -315.89433333 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file FeSe2.save init_run : 1.41s CPU 1.52s WALL ( 1 calls) electrons : 41.68s CPU 42.20s WALL ( 1 calls) Called by init_run: wfcinit : 1.19s CPU 1.24s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 35.56s CPU 35.97s WALL ( 12 calls) sum_band : 5.20s CPU 5.26s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 0.83s CPU 0.85s WALL ( 13 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 275 calls) cegterg : 34.12s CPU 34.44s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.71s CPU 0.74s WALL ( 132 calls) addusdens : 0.40s CPU 0.41s WALL ( 12 calls) Called by *egterg: h_psi : 20.86s CPU 21.13s WALL ( 497 calls) s_psi : 2.15s CPU 2.11s WALL ( 497 calls) g_psi : 0.06s CPU 0.05s WALL ( 354 calls) cdiaghg : 7.70s CPU 7.80s WALL ( 486 calls) cegterg:over : 1.48s CPU 1.51s WALL ( 354 calls) cegterg:upda : 1.17s CPU 1.18s WALL ( 354 calls) cegterg:last : 0.52s CPU 0.52s WALL ( 137 calls) cdiaghg:chol : 0.44s CPU 0.48s WALL ( 486 calls) cdiaghg:inve : 0.35s CPU 0.35s WALL ( 486 calls) cdiaghg:para : 0.63s CPU 0.61s WALL ( 972 calls) Called by h_psi: h_psi:vloc : 16.78s CPU 17.01s WALL ( 497 calls) h_psi:vnl : 4.01s CPU 4.05s WALL ( 497 calls) add_vuspsi : 2.07s CPU 2.08s WALL ( 497 calls) General routines calbec : 2.66s CPU 2.68s WALL ( 629 calls) fft : 0.14s CPU 0.13s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 18.68s CPU 18.93s WALL ( 166824 calls) interpolate : 0.05s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 7.52s CPU 7.62s WALL ( 167311 calls) PWSCF : 45.56s CPU 47.10s WALL This run was terminated on: 18:16:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=