Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:22: 4 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 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 31 8 2373 1107 164 Max 52 32 9 2382 1127 171 Sum 3729 2241 641 171189 80389 12149 bravais-lattice index = 14 lattice parameter (alat) = 11.3421 a.u. unit-cell volume = 1459.0981 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 11.342135 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 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 PseudoPot. # 2 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Se 6.00 78.96000 Se( 1.00) Rh 17.00 102.90550 Rh( 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: 171189 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 80389 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 288, 140) NL pseudopotentials 0.54 Mb ( 144, 248) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2382) G-vector shells 0.00 Mb ( 641) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.46 Mb ( 288, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.06 Mb ( 248, 2, 140) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 115.99743, renormalised to 116.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 42.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 12.6 secs total energy = -1071.29938039 Ry Harris-Foulkes estimate = -1073.26048778 Ry estimated scf accuracy < 2.38234404 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 3.8 total cpu time spent up to now is 21.8 secs total energy = -1069.90076707 Ry Harris-Foulkes estimate = -1076.42122262 Ry estimated scf accuracy < 22.35267539 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 3.2 total cpu time spent up to now is 30.2 secs total energy = -1072.79564877 Ry Harris-Foulkes estimate = -1072.81996073 Ry estimated scf accuracy < 0.06404384 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-05, avg # of iterations = 3.8 total cpu time spent up to now is 37.5 secs total energy = -1072.80941283 Ry Harris-Foulkes estimate = -1072.81141376 Ry estimated scf accuracy < 0.00681156 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-06, avg # of iterations = 5.2 total cpu time spent up to now is 44.6 secs total energy = -1072.81018791 Ry Harris-Foulkes estimate = -1072.81023738 Ry estimated scf accuracy < 0.00015686 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 3.5 total cpu time spent up to now is 52.7 secs total energy = -1072.81024272 Ry Harris-Foulkes estimate = -1072.81024559 Ry estimated scf accuracy < 0.00000716 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 59.2 secs total energy = -1072.81024402 Ry Harris-Foulkes estimate = -1072.81024429 Ry estimated scf accuracy < 0.00000049 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-10, avg # of iterations = 2.1 total cpu time spent up to now is 66.3 secs total energy = -1072.81024411 Ry Harris-Foulkes estimate = -1072.81024412 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 72.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10059 PWs) bands (ev): -66.1521 -66.1521 -66.1518 -66.1518 -66.1518 -66.1518 -66.1518 -66.1518 -36.7725 -36.7725 -36.7718 -36.7718 -36.7718 -36.7718 -36.7699 -36.7699 -32.9258 -32.9258 -32.9258 -32.9258 -32.9231 -32.9231 -32.9231 -32.9231 -32.8307 -32.8307 -32.8288 -32.8288 -32.8277 -32.8277 -32.8277 -32.8277 -3.7496 -3.7496 -2.2681 -2.2681 -2.2681 -2.2681 -2.2663 -2.2663 -0.5984 -0.5984 -0.5776 -0.5776 -0.5776 -0.5776 0.2994 0.2994 5.6723 5.6723 5.6805 5.6805 5.6805 5.6805 6.9320 6.9320 6.9540 6.9540 6.9880 6.9880 6.9880 6.9880 7.0336 7.0336 7.0336 7.0336 7.5683 7.5683 7.5683 7.5683 7.7882 7.7882 7.7882 7.7882 7.7885 7.7885 7.8954 7.8954 7.8954 7.8954 8.2376 8.2376 9.6653 9.6653 9.7668 9.7668 9.7668 9.7668 9.7829 9.7829 9.9710 9.9710 9.9710 9.9710 10.0577 10.0577 10.0577 10.0577 10.2242 10.2242 10.2530 10.2530 10.2530 10.2530 10.5270 10.5270 10.6126 10.6126 10.6126 10.6126 10.6733 10.6733 12.0787 12.0787 12.5362 12.5362 12.5362 12.5362 12.6033 12.6033 13.8656 13.8656 14.1732 14.1732 14.1732 14.1732 15.0455 15.0455 15.0455 15.0455 15.1332 15.1332 15.6779 15.6779 15.6779 15.6779 17.8211 17.8211 18.5151 18.5152 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 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 10055 PWs) bands (ev): -66.1520 -66.1520 -66.1518 -66.1518 -66.1518 -66.1518 -66.1518 -66.1518 -36.7723 -36.7723 -36.7718 -36.7718 -36.7716 -36.7716 -36.7702 -36.7702 -32.9256 -32.9256 -32.9256 -32.9256 -32.9234 -32.9234 -32.9233 -32.9233 -32.8303 -32.8303 -32.8288 -32.8288 -32.8279 -32.8279 -32.8278 -32.8278 -3.5674 -3.5674 -2.5253 -2.5253 -2.2169 -2.2169 -2.2104 -2.2104 -0.5958 -0.5958 -0.5796 -0.5796 -0.5434 -0.5434 0.0673 0.0673 5.6686 5.6686 5.7354 5.7354 5.8537 5.8537 6.3512 6.3512 6.5819 6.5819 6.8317 6.8317 6.9545 6.9545 7.0764 7.0764 7.2586 7.2586 7.4502 7.4502 7.4727 7.4727 7.6228 7.6228 7.8188 7.8188 8.0808 8.0808 8.2980 8.2980 8.6217 8.6217 8.7293 8.7293 9.0431 9.0431 9.0917 9.0917 9.7698 9.7698 9.8664 9.8664 10.0023 10.0023 10.1276 10.1276 10.1837 10.1837 10.2431 10.2431 10.3148 10.3148 10.3529 10.3529 10.4658 10.4658 10.6083 10.6083 10.7004 10.7004 10.8413 10.8413 10.9305 10.9305 12.3790 12.3790 12.4815 12.4815 12.6897 12.6897 12.9124 12.9124 13.6311 13.6311 13.8574 13.8574 14.1673 14.1673 14.4934 14.4934 14.8643 14.8643 14.9150 14.9150 15.0404 15.0404 15.5124 15.5124 18.2029 18.2029 18.2224 18.2224 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 10026 PWs) bands (ev): -66.1519 -66.1519 -66.1519 -66.1519 -66.1518 -66.1518 -66.1518 -66.1518 -36.7720 -36.7720 -36.7720 -36.7720 -36.7709 -36.7709 -36.7709 -36.7709 -32.9252 -32.9252 -32.9252 -32.9252 -32.9237 -32.9237 -32.9237 -32.9237 -32.8294 -32.8294 -32.8294 -32.8294 -32.8280 -32.8280 -32.8280 -32.8280 -3.0845 -3.0845 -3.0845 -3.0845 -2.1563 -2.1563 -2.1563 -2.1563 -0.5851 -0.5851 -0.5851 -0.5851 -0.3353 -0.3353 -0.3353 -0.3353 5.6132 5.6132 5.6132 5.6132 6.0366 6.0366 6.0366 6.0366 6.4516 6.4516 6.4516 6.4516 7.2675 7.2675 7.2675 7.2675 7.3223 7.3223 7.3223 7.3223 7.9457 7.9457 7.9457 7.9457 8.0203 8.0203 8.0203 8.0203 8.3124 8.3124 8.3124 8.3124 8.7995 8.7995 8.7995 8.7995 9.4399 9.4399 9.4399 9.4399 9.8453 9.8453 9.8453 9.8453 10.1814 10.1814 10.1814 10.1814 10.3246 10.3246 10.3246 10.3246 10.5576 10.5576 10.5576 10.5576 10.8964 10.8964 10.8964 10.8964 10.9646 10.9646 10.9646 10.9646 12.8548 12.8548 12.8548 12.8548 13.0001 13.0001 13.0001 13.0001 13.8726 13.8726 13.8726 13.8726 13.9746 13.9746 13.9746 13.9746 14.1360 14.1360 14.1360 14.1360 15.1644 15.1644 15.1644 15.1644 17.5956 17.5956 17.5957 17.5957 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0038 0.0038 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 10067 PWs) bands (ev): -66.1520 -66.1520 -66.1519 -66.1519 -66.1518 -66.1518 -66.1518 -66.1518 -36.7721 -36.7721 -36.7717 -36.7717 -36.7716 -36.7716 -36.7705 -36.7705 -32.9256 -32.9256 -32.9252 -32.9252 -32.9237 -32.9237 -32.9234 -32.9234 -32.8300 -32.8300 -32.8288 -32.8288 -32.8282 -32.8282 -32.8278 -32.8278 -3.3918 -3.3918 -2.4312 -2.4312 -2.4254 -2.4254 -2.1940 -2.1940 -0.6512 -0.6512 -0.6047 -0.6047 -0.5203 -0.5203 -0.1299 -0.1299 5.6638 5.6638 5.7391 5.7391 5.8880 5.8880 6.4240 6.4240 6.4948 6.4948 6.6175 6.6175 6.7631 6.7631 6.9364 6.9364 7.3659 7.3659 7.4637 7.4637 7.5956 7.5956 7.8157 7.8157 7.9109 7.9109 7.9611 7.9611 8.4962 8.4962 8.6636 8.6636 9.0575 9.0575 9.0841 9.0841 9.2666 9.2666 9.8277 9.8277 9.8633 9.8633 9.9599 9.9599 10.1116 10.1116 10.1493 10.1493 10.2019 10.2019 10.3714 10.3714 10.4342 10.4342 10.4953 10.4953 10.7362 10.7362 10.7908 10.7908 10.8541 10.8541 10.9521 10.9521 12.3878 12.3878 12.6013 12.6013 12.9234 12.9234 13.2124 13.2124 13.2522 13.2522 13.7722 13.7722 13.9613 13.9613 14.4254 14.4254 14.6188 14.6188 14.7817 14.7817 14.8613 14.8613 15.0947 15.0947 18.1064 18.1064 18.2735 18.2736 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 10050 PWs) bands (ev): -66.1519 -66.1519 -66.1519 -66.1519 -66.1518 -66.1518 -66.1518 -66.1518 -36.7719 -36.7719 -36.7719 -36.7719 -36.7711 -36.7711 -36.7711 -36.7711 -32.9252 -32.9252 -32.9252 -32.9252 -32.9238 -32.9238 -32.9238 -32.9238 -32.8293 -32.8293 -32.8293 -32.8293 -32.8281 -32.8281 -32.8281 -32.8281 -2.9331 -2.9331 -2.9331 -2.9331 -2.2516 -2.2516 -2.2516 -2.2516 -0.6010 -0.6010 -0.6010 -0.6010 -0.4729 -0.4729 -0.4729 -0.4729 5.8491 5.8491 5.8491 5.8491 5.9298 5.9298 5.9298 5.9298 6.2178 6.2178 6.2178 6.2178 6.9683 6.9683 6.9683 6.9683 7.7163 7.7163 7.7163 7.7163 7.9707 7.9707 7.9707 7.9707 8.0910 8.0910 8.0910 8.0910 8.2562 8.2562 8.2562 8.2562 9.3031 9.3031 9.3031 9.3031 9.5660 9.5660 9.5660 9.5660 9.7878 9.7878 9.7878 9.7878 10.0912 10.0912 10.0912 10.0912 10.3558 10.3558 10.3558 10.3558 10.4921 10.4921 10.4921 10.4921 10.8587 10.8587 10.8587 10.8587 10.9834 10.9834 10.9834 10.9834 12.7004 12.7004 12.7004 12.7004 12.9561 12.9561 12.9561 12.9561 13.7315 13.7315 13.7315 13.7315 13.8527 13.8527 13.8527 13.8527 14.3167 14.3167 14.3167 14.3167 15.1053 15.1053 15.1053 15.1053 17.9055 17.9055 17.9056 17.9056 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.9969 0.9969 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 10068 PWs) bands (ev): -66.1519 -66.1519 -66.1519 -66.1519 -66.1519 -66.1519 -66.1519 -66.1519 -36.7716 -36.7716 -36.7716 -36.7716 -36.7714 -36.7714 -36.7714 -36.7714 -32.9251 -32.9251 -32.9251 -32.9251 -32.9239 -32.9239 -32.9239 -32.9239 -32.8292 -32.8292 -32.8292 -32.8292 -32.8283 -32.8283 -32.8283 -32.8283 -2.5697 -2.5697 -2.5697 -2.5697 -2.5675 -2.5675 -2.5675 -2.5675 -0.6064 -0.6064 -0.6064 -0.6064 -0.6029 -0.6029 -0.6029 -0.6029 5.7412 5.7412 5.7412 5.7412 5.7607 5.7607 5.7607 5.7607 6.6251 6.6251 6.6251 6.6251 6.6469 6.6469 6.6469 6.6469 8.0529 8.0529 8.0529 8.0529 8.0630 8.0630 8.0630 8.0630 8.4250 8.4250 8.4250 8.4250 8.4425 8.4425 8.4425 8.4425 9.0373 9.0373 9.0373 9.0373 9.0512 9.0512 9.0512 9.0512 9.9595 9.9595 9.9595 9.9595 9.9843 9.9843 9.9843 9.9843 10.4872 10.4872 10.4872 10.4872 10.5148 10.5148 10.5148 10.5148 11.0081 11.0081 11.0081 11.0081 11.0378 11.0378 11.0378 11.0378 13.1057 13.1057 13.1057 13.1057 13.1118 13.1118 13.1118 13.1118 13.3922 13.3922 13.3922 13.3922 13.4144 13.4144 13.4144 13.4144 14.5974 14.5974 14.5974 14.5974 14.5987 14.5987 14.5987 14.5987 18.3226 18.3250 18.3283 18.3354 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 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 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 ( 10071 PWs) bands (ev): -66.1520 -66.1520 -66.1519 -66.1519 -66.1518 -66.1518 -66.1518 -66.1518 -36.7720 -36.7720 -36.7717 -36.7717 -36.7716 -36.7716 -36.7707 -36.7707 -32.9255 -32.9255 -32.9251 -32.9251 -32.9241 -32.9241 -32.9232 -32.9232 -32.8299 -32.8299 -32.8288 -32.8288 -32.8282 -32.8282 -32.8280 -32.8280 -3.2241 -3.2241 -2.3725 -2.3725 -2.3499 -2.3499 -2.3484 -2.3484 -0.7081 -0.7081 -0.7034 -0.7034 -0.5248 -0.5248 -0.3147 -0.3147 5.6339 5.6339 5.8040 5.8040 5.8202 5.8202 6.4242 6.4242 6.4601 6.4601 6.5080 6.5080 6.7334 6.7334 7.1587 7.1587 7.1667 7.1667 7.4112 7.4112 7.4316 7.4316 8.0344 8.0344 8.3321 8.3321 8.3474 8.3474 8.6885 8.6885 8.8012 8.8012 8.8085 8.8085 9.2316 9.2316 9.4821 9.4821 9.6026 9.6026 9.8913 9.8913 9.9646 9.9646 10.0060 10.0060 10.0824 10.0824 10.1070 10.1070 10.1405 10.1405 10.5774 10.5774 10.6402 10.6402 10.6481 10.6481 10.8184 10.8184 10.9028 10.9028 10.9606 10.9606 12.3594 12.3594 13.0762 13.0762 13.0942 13.0942 13.1553 13.1553 13.4110 13.4110 13.6161 13.6161 13.6439 13.6439 14.3889 14.3889 14.4707 14.4707 14.5490 14.5490 14.7988 14.7988 14.8217 14.8217 17.8219 17.8219 18.2492 18.2507 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 10040 PWs) bands (ev): -66.1519 -66.1519 -66.1519 -66.1519 -66.1519 -66.1519 -66.1519 -66.1519 -36.7718 -36.7718 -36.7717 -36.7717 -36.7712 -36.7712 -36.7711 -36.7711 -32.9253 -32.9253 -32.9249 -32.9249 -32.9245 -32.9245 -32.9232 -32.9232 -32.8298 -32.8298 -32.8288 -32.8288 -32.8284 -32.8284 -32.8280 -32.8280 -2.7963 -2.7963 -2.7952 -2.7952 -2.2787 -2.2787 -2.2756 -2.2756 -0.7417 -0.7417 -0.7370 -0.7370 -0.5581 -0.5581 -0.5504 -0.5504 5.6217 5.6217 5.6246 5.6246 6.0956 6.0956 6.1186 6.1186 6.2992 6.2992 6.3050 6.3050 7.0408 7.0408 7.0508 7.0508 7.5218 7.5218 7.5281 7.5281 7.9680 7.9680 7.9889 7.9889 8.2504 8.2504 8.3128 8.3128 8.7566 8.7566 8.7569 8.7569 9.1656 9.1656 9.2035 9.2035 9.5109 9.5109 9.5442 9.5442 9.9228 9.9228 9.9293 9.9293 10.0853 10.0853 10.0883 10.0883 10.2152 10.2152 10.2377 10.2377 10.3164 10.3164 10.4129 10.4129 10.6540 10.6540 10.6742 10.6742 11.0204 11.0204 11.0250 11.0250 12.6504 12.6504 12.6511 12.6511 13.3199 13.3199 13.3599 13.3599 13.4582 13.4582 13.4793 13.4793 14.0803 14.0803 14.0961 14.0961 14.3147 14.3147 14.3293 14.3293 14.6468 14.6468 14.6696 14.6696 17.8265 17.8265 17.8455 17.8455 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 10028 PWs) bands (ev): -66.1519 -66.1519 -66.1519 -66.1519 -66.1519 -66.1519 -66.1519 -66.1519 -36.7717 -36.7717 -36.7715 -36.7715 -36.7714 -36.7714 -36.7714 -36.7714 -32.9251 -32.9251 -32.9251 -32.9251 -32.9248 -32.9248 -32.9230 -32.9230 -32.8299 -32.8299 -32.8285 -32.8285 -32.8282 -32.8282 -32.8282 -32.8282 -2.4868 -2.4868 -2.4827 -2.4827 -2.4822 -2.4822 -2.4821 -2.4821 -0.7538 -0.7538 -0.7534 -0.7534 -0.7520 -0.7520 -0.7502 -0.7502 5.7359 5.7359 5.7540 5.7540 5.7621 5.7621 5.7653 5.7653 6.7205 6.7205 6.7378 6.7378 6.7458 6.7458 6.7494 6.7494 7.7568 7.7568 7.7692 7.7692 7.7831 7.7831 7.7963 7.7963 8.9061 8.9061 8.9418 8.9418 8.9433 8.9433 8.9556 8.9556 9.2044 9.2044 9.2222 9.2222 9.2570 9.2570 9.2729 9.2729 9.9075 9.9075 9.9095 9.9095 9.9369 9.9369 9.9689 9.9689 10.2869 10.2869 10.3369 10.3369 10.3643 10.3643 10.4019 10.4019 10.7046 10.7046 10.7305 10.7305 10.7383 10.7383 10.7583 10.7583 12.7006 12.7006 12.7018 12.7018 12.7101 12.7101 12.7643 12.7643 13.9459 13.9459 13.9632 13.9632 13.9762 13.9762 13.9923 13.9923 14.5014 14.5014 14.5103 14.5103 14.5330 14.5330 14.5584 14.5584 18.0947 18.0947 18.1457 18.1466 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.9966 0.9966 0.9937 0.9937 0.7466 0.7466 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 =-0.5000-0.5000-0.5000 ( 10048 PWs) bands (ev): -66.1519 -66.1519 -66.1519 -66.1519 -66.1519 -66.1519 -66.1519 -66.1519 -36.7718 -36.7718 -36.7714 -36.7714 -36.7714 -36.7714 -36.7714 -36.7714 -32.9251 -32.9251 -32.9251 -32.9251 -32.9251 -32.9251 -32.9226 -32.9226 -32.8302 -32.8302 -32.8283 -32.8283 -32.8283 -32.8283 -32.8283 -32.8283 -2.3884 -2.3884 -2.3820 -2.3820 -2.3820 -2.3820 -2.3820 -2.3820 -0.9134 -0.9134 -0.9134 -0.9134 -0.9134 -0.9134 -0.9106 -0.9106 5.7180 5.7180 5.7537 5.7537 5.7537 5.7537 5.7537 5.7537 7.0184 7.0184 7.0184 7.0184 7.0184 7.0184 7.0466 7.0466 7.3089 7.3089 7.3700 7.3700 7.3700 7.3700 7.3700 7.3700 9.5147 9.5147 9.5147 9.5147 9.5147 9.5147 9.6094 9.6094 9.7352 9.7352 9.7359 9.7359 9.7359 9.7359 9.7359 9.7359 9.7360 9.7360 9.7360 9.7360 9.7360 9.7360 9.9902 9.9902 10.0703 10.0703 10.1516 10.1516 10.1951 10.1951 10.1951 10.1951 10.1951 10.1951 10.2830 10.2830 10.2830 10.2830 10.2830 10.2830 12.2663 12.2663 12.2663 12.2663 12.2663 12.2663 12.3565 12.3565 14.3305 14.3305 14.3305 14.3305 14.3305 14.3305 14.3428 14.3428 14.5169 14.5169 14.5706 14.5706 14.5706 14.5706 14.5706 14.5706 18.3198 18.3199 18.5271 18.5271 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 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 10050 PWs) bands (ev): -66.1519 -66.1519 -66.1519 -66.1519 -66.1518 -66.1518 -66.1518 -66.1518 -36.7719 -36.7719 -36.7718 -36.7718 -36.7712 -36.7712 -36.7710 -36.7710 -32.9255 -32.9255 -32.9246 -32.9246 -32.9244 -32.9244 -32.9235 -32.9235 -32.8296 -32.8296 -32.8289 -32.8289 -32.8286 -32.8286 -32.8279 -32.8279 -2.9349 -2.9349 -2.9340 -2.9340 -2.2484 -2.2484 -2.2452 -2.2452 -0.6667 -0.6667 -0.6604 -0.6604 -0.4153 -0.4153 -0.4051 -0.4051 5.5158 5.5158 5.5252 5.5252 6.0763 6.0763 6.0871 6.0871 6.5671 6.5671 6.6243 6.6243 6.8903 6.8903 6.9386 6.9386 7.6570 7.6570 7.7145 7.7145 7.8990 7.8990 7.9024 7.9024 8.0543 8.0543 8.1400 8.1400 8.2757 8.2757 8.2892 8.2892 8.9171 8.9171 8.9361 8.9361 9.5706 9.5706 9.5786 9.5786 9.9963 9.9963 10.0632 10.0632 10.1410 10.1410 10.1461 10.1461 10.2686 10.2686 10.3945 10.3945 10.4618 10.4618 10.5191 10.5191 10.7937 10.7937 10.8074 10.8074 10.9724 10.9724 11.0259 11.0259 12.7264 12.7264 12.7366 12.7366 13.3479 13.3479 13.3835 13.3835 13.7118 13.7118 13.7121 13.7121 13.8227 13.8227 13.8763 13.8763 14.2341 14.2341 14.2383 14.2383 14.6304 14.6304 14.6384 14.6384 18.0009 18.0009 18.0326 18.0326 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9795 0.9795 0.9575 0.9575 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.7790 ev ! total energy = -1072.81024411 Ry Harris-Foulkes estimate = -1072.81024411 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -452.09248871 Ry hartree contribution = 282.83079069 Ry xc contribution = -170.81677609 Ry ewald contribution = -732.73158131 Ry smearing contrib. (-TS) = -0.00018869 Ry convergence has been achieved in 9 iterations Writing output data file RhSe2.save init_run : 2.37s CPU 2.50s WALL ( 1 calls) electrons : 66.22s CPU 67.01s WALL ( 1 calls) Called by init_run: wfcinit : 1.91s CPU 1.97s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 57.85s CPU 58.48s WALL ( 9 calls) sum_band : 7.60s CPU 7.74s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.05s WALL ( 10 calls) newd : 0.65s CPU 0.68s WALL ( 10 calls) mix_rho : 0.05s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 209 calls) cegterg : 57.01s CPU 57.59s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.60s WALL ( 99 calls) addusdens : 0.33s CPU 0.33s WALL ( 9 calls) Called by *egterg: h_psi : 33.72s CPU 34.27s WALL ( 430 calls) s_psi : 2.28s CPU 2.29s WALL ( 430 calls) g_psi : 0.04s CPU 0.04s WALL ( 320 calls) cdiaghg : 16.61s CPU 16.71s WALL ( 419 calls) cegterg:over : 2.52s CPU 2.54s WALL ( 320 calls) cegterg:upda : 1.46s CPU 1.46s WALL ( 320 calls) cegterg:last : 0.62s CPU 0.62s WALL ( 99 calls) cdiaghg:chol : 0.61s CPU 0.68s WALL ( 419 calls) cdiaghg:inve : 0.56s CPU 0.57s WALL ( 419 calls) cdiaghg:para : 1.24s CPU 1.19s WALL ( 838 calls) Called by h_psi: h_psi:vloc : 29.52s CPU 30.06s WALL ( 430 calls) h_psi:vnl : 4.12s CPU 4.13s WALL ( 430 calls) add_vuspsi : 1.97s CPU 1.96s WALL ( 430 calls) General routines calbec : 2.90s CPU 2.94s WALL ( 529 calls) fft : 0.18s CPU 0.16s WALL ( 294 calls) ffts : 0.02s CPU 0.03s WALL ( 76 calls) fftw : 34.18s CPU 34.82s WALL ( 177124 calls) interpolate : 0.08s CPU 0.08s WALL ( 76 calls) Parallel routines fft_scatter : 24.96s CPU 25.37s WALL ( 177494 calls) PWSCF : 1m14.31s CPU 1m18.76s WALL This run was terminated on: 9:23:23 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=