Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:45:47 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 52 14 2390 2390 344 Max 53 53 15 2396 2396 347 Sum 3745 3745 1041 172317 172317 24885 bravais-lattice index = 14 lattice parameter (alat) = 12.1264 a.u. unit-cell volume = 1783.1695 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 12.126372 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 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 Mn 15.00 54.93800 Mn( 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: 172317 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 616, 130) NL pseudopotentials 1.17 Mb ( 308, 248) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2396) G-vector shells 0.00 Mb ( 629) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.89 Mb ( 616, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.98 Mb ( 248, 2, 130) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 107.99732, renormalised to 108.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 49.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.17E-04, avg # of iterations = 1.1 total cpu time spent up to now is 18.9 secs total energy = -985.47444871 Ry Harris-Foulkes estimate = -986.03575366 Ry estimated scf accuracy < 0.89158036 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-04, avg # of iterations = 3.6 total cpu time spent up to now is 29.9 secs total energy = -983.98558312 Ry Harris-Foulkes estimate = -986.72244684 Ry estimated scf accuracy < 15.25187309 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-04, avg # of iterations = 4.9 total cpu time spent up to now is 41.5 secs total energy = -985.66547395 Ry Harris-Foulkes estimate = -985.91541025 Ry estimated scf accuracy < 1.60630118 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-04, avg # of iterations = 2.6 total cpu time spent up to now is 48.3 secs total energy = -985.75391173 Ry Harris-Foulkes estimate = -985.78353321 Ry estimated scf accuracy < 0.15407099 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 3.5 total cpu time spent up to now is 56.2 secs total energy = -985.76892998 Ry Harris-Foulkes estimate = -985.77420257 Ry estimated scf accuracy < 0.02618883 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-05, avg # of iterations = 3.6 total cpu time spent up to now is 64.5 secs total energy = -985.77214433 Ry Harris-Foulkes estimate = -985.77237923 Ry estimated scf accuracy < 0.00146416 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 3.5 total cpu time spent up to now is 73.0 secs total energy = -985.77233600 Ry Harris-Foulkes estimate = -985.77233681 Ry estimated scf accuracy < 0.00000912 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-09, avg # of iterations = 5.8 total cpu time spent up to now is 86.5 secs total energy = -985.77234351 Ry Harris-Foulkes estimate = -985.77234400 Ry estimated scf accuracy < 0.00000350 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-09, avg # of iterations = 1.4 total cpu time spent up to now is 94.3 secs total energy = -985.77234374 Ry Harris-Foulkes estimate = -985.77234377 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 4.0 total cpu time spent up to now is 105.5 secs total energy = -985.77234378 Ry Harris-Foulkes estimate = -985.77234379 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-11, avg # of iterations = 1.5 total cpu time spent up to now is 112.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21559 PWs) bands (ev): -70.6936 -70.6936 -70.6936 -70.6936 -70.6936 -70.6936 -70.6846 -70.6846 -40.4655 -40.4655 -40.4654 -40.4654 -40.4654 -40.4654 -40.4650 -40.4650 -39.2792 -39.2792 -39.2790 -39.2790 -39.2788 -39.2788 -39.2788 -39.2788 -39.2433 -39.2433 -39.2433 -39.2433 -39.2429 -39.2429 -39.2429 -39.2429 -7.5037 -7.5037 -6.6847 -6.6847 -6.6847 -6.6847 -6.6835 -6.6835 -4.3405 -4.3405 -4.3400 -4.3400 -4.3400 -4.3400 -3.8946 -3.8946 2.6152 2.6152 2.6431 2.6431 2.6431 2.6431 2.9899 2.9899 3.0902 3.0902 3.0902 3.0902 3.1355 3.1355 3.7623 3.7623 3.7623 3.7623 3.8027 3.8027 3.9314 3.9314 3.9314 3.9314 4.9863 4.9863 5.0141 5.0141 5.0308 5.0308 5.0308 5.0308 5.1326 5.1326 5.1326 5.1326 5.3284 5.3284 5.3284 5.3284 7.1010 7.1010 7.1488 7.1488 7.1488 7.1488 7.3926 7.3926 7.3943 7.3943 7.3943 7.3943 7.4826 7.4826 7.4826 7.4826 7.5048 7.5048 7.5048 7.5048 7.5260 7.5260 7.5491 7.5491 8.3453 8.3453 8.3453 8.3453 8.3712 8.3712 8.8534 8.8534 9.6309 9.6309 9.6471 9.6471 9.6471 9.6471 9.6754 9.6754 9.9044 9.9044 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 1.0000 1.0000 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 0.9999 0.9999 0.9999 0.9999 0.9432 0.9432 0.9432 0.9432 0.7652 0.7652 0.7652 0.7652 0.4060 0.4060 0.1116 0.1116 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 0.2500 ( 21543 PWs) bands (ev): -70.6922 -70.6922 -70.6913 -70.6913 -70.6913 -70.6913 -70.6892 -70.6892 -40.4654 -40.4654 -40.4654 -40.4654 -40.4654 -40.4654 -40.4651 -40.4651 -39.2792 -39.2792 -39.2790 -39.2790 -39.2789 -39.2789 -39.2789 -39.2789 -39.2432 -39.2432 -39.2432 -39.2432 -39.2430 -39.2430 -39.2430 -39.2430 -7.3976 -7.3976 -6.8207 -6.8207 -6.6720 -6.6720 -6.6713 -6.6713 -4.3326 -4.3326 -4.3321 -4.3321 -4.2992 -4.2992 -3.9867 -3.9867 2.3397 2.3397 2.4213 2.4213 2.4987 2.4987 2.6477 2.6477 3.0164 3.0164 3.1443 3.1443 3.4499 3.4499 3.5807 3.5807 3.9456 3.9456 4.0060 4.0060 4.3305 4.3305 4.4583 4.4583 4.6918 4.6918 4.8088 4.8088 5.0557 5.0557 5.1547 5.1547 5.2696 5.2696 5.3771 5.3771 5.4081 5.4081 5.7589 5.7589 7.1557 7.1557 7.2264 7.2264 7.2802 7.2802 7.3272 7.3272 7.3456 7.3456 7.4099 7.4099 7.4297 7.4297 7.4836 7.4836 7.4945 7.4945 7.5037 7.5037 7.5488 7.5488 7.5557 7.5557 8.2852 8.2852 8.3569 8.3569 8.3812 8.3812 9.0809 9.0809 9.1342 9.1342 9.2671 9.2671 9.4137 9.4137 9.5036 9.5036 9.5654 9.5654 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9988 0.9988 0.9391 0.9391 0.8739 0.8739 0.7784 0.7784 0.1137 0.1137 0.0716 0.0716 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 0.0000-0.5000 ( 21506 PWs) bands (ev): -70.6926 -70.6926 -70.6926 -70.6926 -70.6880 -70.6880 -70.6880 -70.6880 -40.4654 -40.4654 -40.4654 -40.4654 -40.4652 -40.4652 -40.4652 -40.4652 -39.2791 -39.2791 -39.2791 -39.2791 -39.2788 -39.2788 -39.2788 -39.2788 -39.2432 -39.2432 -39.2432 -39.2432 -39.2430 -39.2430 -39.2430 -39.2430 -7.1241 -7.1241 -7.1241 -7.1241 -6.6589 -6.6589 -6.6589 -6.6589 -4.3245 -4.3245 -4.3245 -4.3245 -4.1685 -4.1685 -4.1685 -4.1685 2.2843 2.2843 2.2843 2.2843 2.3061 2.3061 2.3061 2.3061 3.0091 3.0091 3.0091 3.0091 3.8525 3.8525 3.8525 3.8525 4.0150 4.0150 4.0150 4.0150 4.4107 4.4107 4.4107 4.4107 5.1018 5.1018 5.1018 5.1018 5.2098 5.2098 5.2098 5.2098 5.4153 5.4153 5.4153 5.4153 5.5132 5.5132 5.5132 5.5132 7.1474 7.1474 7.1474 7.1474 7.3301 7.3301 7.3301 7.3301 7.4222 7.4222 7.4222 7.4222 7.4824 7.4824 7.4824 7.4824 7.5181 7.5181 7.5181 7.5181 7.6091 7.6091 7.6091 7.6091 8.4059 8.4059 8.4059 8.4059 8.6895 8.6895 8.6895 8.6895 8.8797 8.8797 8.8797 8.8797 9.3167 9.3167 9.3167 9.3167 9.6206 9.6206 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9993 0.9993 0.9441 0.9441 0.9441 0.9441 0.5492 0.5492 0.5492 0.5492 0.0015 0.0015 0.0015 0.0015 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 0.2500 0.2500 ( 21518 PWs) bands (ev): -70.6915 -70.6915 -70.6915 -70.6915 -70.6910 -70.6910 -70.6881 -70.6881 -40.4654 -40.4654 -40.4654 -40.4654 -40.4653 -40.4653 -40.4651 -40.4651 -39.2791 -39.2791 -39.2790 -39.2790 -39.2789 -39.2789 -39.2788 -39.2788 -39.2432 -39.2432 -39.2432 -39.2432 -39.2430 -39.2430 -39.2429 -39.2429 -7.2994 -7.2994 -6.7863 -6.7863 -6.7856 -6.7856 -6.6791 -6.6791 -4.3451 -4.3451 -4.3120 -4.3120 -4.2934 -4.2934 -4.0678 -4.0678 2.1502 2.1502 2.2606 2.2606 2.5059 2.5059 2.6339 2.6339 3.0171 3.0171 3.2424 3.2424 3.3308 3.3308 3.4859 3.4859 3.9823 3.9823 4.3225 4.3225 4.3943 4.3943 4.5027 4.5027 4.8565 4.8565 4.9762 4.9762 5.0737 5.0737 5.2707 5.2707 5.3606 5.3606 5.4561 5.4561 5.4997 5.4997 6.0183 6.0183 7.2128 7.2128 7.2404 7.2404 7.2732 7.2732 7.3085 7.3085 7.3241 7.3241 7.3752 7.3752 7.4260 7.4260 7.4469 7.4469 7.5009 7.5009 7.5176 7.5176 7.5367 7.5367 7.5620 7.5620 8.2458 8.2458 8.2782 8.2782 8.4606 8.4606 8.8874 8.8874 8.9427 8.9427 9.1082 9.1082 9.2874 9.2874 9.3931 9.3931 9.5392 9.5392 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9957 0.9957 0.8126 0.8126 0.5589 0.5589 0.2373 0.2373 0.0463 0.0463 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 0.2500-0.5000 ( 21544 PWs) bands (ev): -70.6917 -70.6917 -70.6917 -70.6917 -70.6907 -70.6907 -70.6907 -70.6907 -40.4654 -40.4654 -40.4654 -40.4654 -40.4653 -40.4653 -40.4653 -40.4653 -39.2790 -39.2790 -39.2790 -39.2790 -39.2789 -39.2789 -39.2789 -39.2789 -39.2432 -39.2432 -39.2432 -39.2432 -39.2430 -39.2430 -39.2430 -39.2430 -7.0508 -7.0508 -7.0508 -7.0508 -6.7188 -6.7188 -6.7188 -6.7188 -4.3222 -4.3222 -4.3222 -4.3222 -4.2204 -4.2204 -4.2204 -4.2204 2.1988 2.1988 2.1988 2.1988 2.3758 2.3758 2.3758 2.3758 2.8983 2.8983 2.8983 2.8983 3.8748 3.8748 3.8748 3.8748 4.1716 4.1716 4.1716 4.1716 4.3509 4.3509 4.3509 4.3509 5.0979 5.0979 5.0979 5.0979 5.2264 5.2264 5.2264 5.2264 5.5939 5.5939 5.5939 5.5939 5.8668 5.8668 5.8668 5.8668 7.1250 7.1250 7.1250 7.1250 7.2475 7.2475 7.2475 7.2475 7.3865 7.3865 7.3865 7.3865 7.4498 7.4498 7.4498 7.4498 7.5115 7.5115 7.5115 7.5115 7.5788 7.5788 7.5788 7.5788 8.3278 8.3278 8.3278 8.3278 8.5783 8.5783 8.5783 8.5783 8.8532 8.8532 8.8532 8.8532 9.0176 9.0176 9.0176 9.0176 9.6961 9.6961 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 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.9946 0.9946 0.9946 0.9946 0.6656 0.6656 0.6656 0.6656 0.0139 0.0139 0.0139 0.0139 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 = 0.0000-0.5000-0.5000 ( 21552 PWs) bands (ev): -70.6914 -70.6914 -70.6914 -70.6914 -70.6914 -70.6914 -70.6914 -70.6914 -40.4653 -40.4653 -40.4653 -40.4653 -40.4653 -40.4653 -40.4653 -40.4653 -39.2790 -39.2790 -39.2790 -39.2790 -39.2789 -39.2789 -39.2789 -39.2789 -39.2432 -39.2432 -39.2432 -39.2432 -39.2430 -39.2430 -39.2430 -39.2430 -6.8786 -6.8786 -6.8786 -6.8786 -6.8782 -6.8782 -6.8782 -6.8782 -4.2958 -4.2958 -4.2958 -4.2958 -4.2947 -4.2947 -4.2947 -4.2947 2.1653 2.1653 2.1653 2.1653 2.1891 2.1891 2.1891 2.1891 3.4613 3.4613 3.4613 3.4613 3.4751 3.4751 3.4751 3.4751 4.2396 4.2396 4.2396 4.2396 4.2749 4.2749 4.2749 4.2749 5.2095 5.2095 5.2095 5.2095 5.2296 5.2296 5.2296 5.2296 5.9272 5.9272 5.9272 5.9272 5.9408 5.9408 5.9408 5.9408 7.1644 7.1644 7.1644 7.1644 7.1846 7.1846 7.1846 7.1846 7.4255 7.4255 7.4255 7.4255 7.4405 7.4405 7.4405 7.4405 7.5202 7.5202 7.5202 7.5202 7.5359 7.5359 7.5359 7.5359 8.4182 8.4182 8.4182 8.4182 8.4369 8.4369 8.4369 8.4369 8.7735 8.7735 8.7735 8.7735 8.7846 8.7846 8.7846 8.7846 9.7608 9.7608 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9991 0.9991 0.9973 0.9973 0.9973 0.9973 0.5121 0.5121 0.5121 0.5121 0.2482 0.2482 0.2482 0.2482 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 = 0.2500 0.2500 0.2500 ( 21524 PWs) bands (ev): -70.6911 -70.6911 -70.6911 -70.6911 -70.6911 -70.6911 -70.6897 -70.6897 -40.4654 -40.4654 -40.4653 -40.4653 -40.4653 -40.4653 -40.4652 -40.4652 -39.2791 -39.2791 -39.2790 -39.2790 -39.2789 -39.2789 -39.2789 -39.2789 -39.2432 -39.2432 -39.2432 -39.2432 -39.2430 -39.2430 -39.2429 -39.2429 -7.2103 -7.2103 -6.7723 -6.7723 -6.7681 -6.7681 -6.7675 -6.7675 -4.3483 -4.3483 -4.3480 -4.3480 -4.2855 -4.2855 -4.1440 -4.1440 2.0460 2.0460 2.3969 2.3969 2.4045 2.4045 2.6366 2.6366 3.0145 3.0145 3.0803 3.0803 3.2442 3.2442 3.8265 3.8265 3.8920 3.8920 4.3402 4.3402 4.4145 4.4145 4.4269 4.4269 5.0445 5.0445 5.1351 5.1351 5.1450 5.1450 5.3931 5.3931 5.4598 5.4598 5.4748 5.4748 5.8355 5.8355 5.9280 5.9280 7.2176 7.2176 7.2744 7.2744 7.2761 7.2761 7.2807 7.2807 7.3381 7.3381 7.3562 7.3562 7.4197 7.4197 7.4522 7.4522 7.4874 7.4874 7.4993 7.4993 7.5198 7.5198 7.5602 7.5602 8.1148 8.1148 8.4412 8.4412 8.4425 8.4425 8.7143 8.7143 8.8460 8.8460 8.8581 8.8581 9.2497 9.2497 9.2945 9.2945 9.4556 9.4556 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9936 0.9936 0.9212 0.9212 0.8291 0.8291 0.5188 0.5188 0.0526 0.0526 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 = 0.2500 0.2500-0.5000 ( 21582 PWs) bands (ev): -70.6926 -70.6926 -70.6926 -70.6926 -70.6916 -70.6916 -70.6916 -70.6916 -40.4654 -40.4654 -40.4654 -40.4654 -40.4653 -40.4653 -40.4653 -40.4653 -39.2791 -39.2791 -39.2790 -39.2790 -39.2790 -39.2790 -39.2789 -39.2789 -39.2432 -39.2432 -39.2432 -39.2432 -39.2431 -39.2431 -39.2430 -39.2430 -6.9910 -6.9910 -6.9908 -6.9908 -6.7525 -6.7525 -6.7522 -6.7522 -4.3506 -4.3506 -4.3502 -4.3502 -4.2660 -4.2660 -4.2649 -4.2649 2.1143 2.1143 2.1261 2.1261 2.6389 2.6389 2.6782 2.6782 2.7699 2.7699 2.7837 2.7837 3.8523 3.8523 3.8597 3.8597 3.9958 3.9958 4.0260 4.0260 4.3573 4.3573 4.3863 4.3863 5.2288 5.2288 5.2432 5.2432 5.4770 5.4770 5.4891 5.4891 5.5883 5.5883 5.6265 5.6265 5.8775 5.8775 5.8952 5.8952 7.1826 7.1826 7.1929 7.1929 7.2340 7.2340 7.2378 7.2378 7.3462 7.3462 7.3534 7.3534 7.3913 7.3913 7.4250 7.4250 7.4659 7.4659 7.4694 7.4694 7.5483 7.5483 7.5492 7.5492 8.2607 8.2607 8.2618 8.2618 8.5600 8.5600 8.5860 8.5860 8.7043 8.7043 8.7190 8.7190 9.0625 9.0625 9.0745 9.0745 9.7104 9.7104 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9991 0.9991 0.9827 0.9827 0.9778 0.9778 0.1174 0.1174 0.1108 0.1108 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 = 0.2500-0.5000-0.5000 ( 21508 PWs) bands (ev): -70.6905 -70.6905 -70.6905 -70.6905 -70.6905 -70.6905 -70.6905 -70.6905 -40.4653 -40.4653 -40.4653 -40.4653 -40.4653 -40.4653 -40.4653 -40.4653 -39.2791 -39.2791 -39.2789 -39.2789 -39.2789 -39.2789 -39.2789 -39.2789 -39.2431 -39.2431 -39.2431 -39.2431 -39.2431 -39.2431 -39.2429 -39.2429 -6.8587 -6.8587 -6.8587 -6.8587 -6.8586 -6.8586 -6.8580 -6.8580 -4.3448 -4.3448 -4.3447 -4.3447 -4.3444 -4.3444 -4.3430 -4.3430 2.2864 2.2864 2.3168 2.3168 2.3253 2.3253 2.3313 2.3313 3.2751 3.2751 3.2769 3.2769 3.2992 3.2992 3.3205 3.3205 4.2436 4.2436 4.2479 4.2479 4.2559 4.2559 4.3477 4.3477 5.4360 5.4360 5.4632 5.4632 5.4738 5.4738 5.4877 5.4877 5.8967 5.8967 5.9029 5.9029 5.9094 5.9094 5.9255 5.9255 7.1474 7.1474 7.1504 7.1504 7.1656 7.1656 7.1701 7.1701 7.3395 7.3395 7.3446 7.3446 7.3511 7.3511 7.3690 7.3690 7.4510 7.4510 7.4764 7.4764 7.4788 7.4788 7.4911 7.4911 8.2669 8.2669 8.2705 8.2705 8.2729 8.2729 8.2847 8.2847 8.8651 8.8651 8.8699 8.8699 8.8800 8.8800 8.8994 8.8994 9.9158 9.9158 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.9633 0.9633 0.9564 0.9564 0.8989 0.8989 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 =-0.5000-0.5000-0.5000 ( 21584 PWs) bands (ev): -70.6921 -70.6921 -70.6921 -70.6921 -70.6921 -70.6921 -70.6921 -70.6921 -40.4654 -40.4654 -40.4653 -40.4653 -40.4653 -40.4653 -40.4653 -40.4653 -39.2792 -39.2792 -39.2789 -39.2789 -39.2789 -39.2789 -39.2789 -39.2789 -39.2432 -39.2432 -39.2432 -39.2432 -39.2432 -39.2432 -39.2429 -39.2429 -6.8382 -6.8382 -6.8382 -6.8382 -6.8382 -6.8382 -6.8375 -6.8375 -4.3937 -4.3937 -4.3937 -4.3937 -4.3937 -4.3937 -4.3918 -4.3918 2.4694 2.4694 2.5442 2.5442 2.5442 2.5442 2.5442 2.5442 3.0197 3.0197 3.0563 3.0563 3.0563 3.0563 3.0563 3.0563 4.2424 4.2424 4.2424 4.2424 4.2424 4.2424 4.3545 4.3545 5.7372 5.7372 5.7372 5.7372 5.7372 5.7372 5.8262 5.8262 5.9639 5.9639 5.9892 5.9892 5.9892 5.9892 5.9892 5.9892 7.0371 7.0371 7.0371 7.0371 7.0371 7.0371 7.0433 7.0433 7.2314 7.2314 7.2314 7.2314 7.2314 7.2314 7.2358 7.2358 7.3839 7.3839 7.4161 7.4161 7.4161 7.4161 7.4161 7.4161 8.0922 8.0922 8.0922 8.0922 8.0922 8.0922 8.1149 8.1149 8.9062 8.9062 8.9062 8.9062 8.9062 8.9062 8.9364 8.9364 10.1383 10.1383 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9995 0.9995 0.9995 0.9995 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 = 0.0000-0.5000 0.2500 ( 21544 PWs) bands (ev): -70.6917 -70.6917 -70.6917 -70.6917 -70.6907 -70.6907 -70.6907 -70.6907 -40.4654 -40.4654 -40.4654 -40.4654 -40.4653 -40.4653 -40.4653 -40.4653 -39.2791 -39.2791 -39.2790 -39.2790 -39.2790 -39.2790 -39.2789 -39.2789 -39.2432 -39.2432 -39.2431 -39.2431 -39.2431 -39.2431 -39.2430 -39.2430 -7.0511 -7.0511 -7.0509 -7.0509 -6.7187 -6.7187 -6.7184 -6.7184 -4.3323 -4.3323 -4.3319 -4.3319 -4.2107 -4.2107 -4.2095 -4.2095 2.0445 2.0445 2.0516 2.0516 2.4798 2.4798 2.5087 2.5087 3.1159 3.1159 3.1581 3.1581 3.5599 3.5599 3.6761 3.6761 4.0820 4.0820 4.1121 4.1121 4.4511 4.4511 4.4675 4.4675 4.9983 4.9983 5.0710 5.0710 5.3090 5.3090 5.3651 5.3651 5.5508 5.5508 5.5581 5.5581 5.7836 5.7836 5.8097 5.8097 7.2372 7.2372 7.2509 7.2509 7.2697 7.2697 7.2836 7.2836 7.3751 7.3751 7.3780 7.3780 7.4230 7.4230 7.4388 7.4388 7.5121 7.5121 7.5129 7.5129 7.5539 7.5539 7.5729 7.5729 8.3634 8.3634 8.3634 8.3634 8.6514 8.6514 8.6588 8.6588 8.7711 8.7711 8.7956 8.7956 9.2485 9.2485 9.2623 9.2623 9.5272 9.5272 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9976 0.9976 0.6560 0.6560 0.6418 0.6418 0.0808 0.0808 0.0213 0.0213 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 the Fermi energy is 7.5208 ev ! total energy = -985.77234378 Ry Harris-Foulkes estimate = -985.77234379 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -603.95407214 Ry hartree contribution = 336.00946544 Ry xc contribution = -141.47593818 Ry ewald contribution = -576.34875773 Ry smearing contrib. (-TS) = -0.00304118 Ry convergence has been achieved in 11 iterations Writing output data file MnSe2.save init_run : 2.76s CPU 2.88s WALL ( 1 calls) electrons : 107.18s CPU 110.70s WALL ( 1 calls) Called by init_run: wfcinit : 2.58s CPU 2.65s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 93.76s CPU 95.86s WALL ( 12 calls) sum_band : 12.78s CPU 12.91s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 0.52s CPU 0.53s WALL ( 12 calls) mix_rho : 0.07s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.22s WALL ( 275 calls) cegterg : 91.24s CPU 93.19s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.17s WALL ( 132 calls) addusdens : 0.08s CPU 0.08s WALL ( 12 calls) Called by *egterg: h_psi : 58.51s CPU 59.29s WALL ( 556 calls) s_psi : 2.26s CPU 2.19s WALL ( 556 calls) g_psi : 0.09s CPU 0.10s WALL ( 413 calls) cdiaghg : 21.20s CPU 21.29s WALL ( 534 calls) cegterg:over : 4.41s CPU 4.42s WALL ( 413 calls) cegterg:upda : 3.22s CPU 3.18s WALL ( 413 calls) cegterg:last : 1.34s CPU 1.33s WALL ( 132 calls) cdiaghg:chol : 0.84s CPU 0.79s WALL ( 534 calls) cdiaghg:inve : 0.55s CPU 0.61s WALL ( 534 calls) cdiaghg:para : 1.36s CPU 1.41s WALL ( 1068 calls) Called by h_psi: h_psi:vloc : 51.52s CPU 52.27s WALL ( 556 calls) h_psi:vnl : 6.84s CPU 6.83s WALL ( 556 calls) add_vuspsi : 3.06s CPU 3.10s WALL ( 556 calls) General routines calbec : 5.13s CPU 5.12s WALL ( 688 calls) fft : 0.11s CPU 0.12s WALL ( 230 calls) fftw : 60.48s CPU 61.44s WALL ( 207784 calls) Parallel routines fft_scatter : 43.02s CPU 43.64s WALL ( 208014 calls) PWSCF : 1m57.49s CPU 2m 3.55s WALL This run was terminated on: 7:47:51 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=