Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9:26 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 53 15 3795 1778 261 Max 90 54 16 3799 1792 265 Sum 3205 1941 545 136675 64229 9459 bravais-lattice index = 14 lattice parameter (alat) = 10.5258 a.u. unit-cell volume = 1166.1706 (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)= 10.525774 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 S 6.00 32.06500 S( 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 = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 136675 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 64229 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.00 Mb ( 468, 140) NL pseudopotentials 1.46 Mb ( 234, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3797) G-vector shells 0.01 Mb ( 692) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.00 Mb ( 468, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.74 Mb ( 408, 2, 140) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 115.99777, renormalised to 116.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 47.8 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 13.0 secs total energy = -1072.94696992 Ry Harris-Foulkes estimate = -1073.85648187 Ry estimated scf accuracy < 1.18111020 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.2 total cpu time spent up to now is 23.5 secs total energy = -1072.28443943 Ry Harris-Foulkes estimate = -1075.16353939 Ry estimated scf accuracy < 9.63602217 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.3 total cpu time spent up to now is 32.1 secs total energy = -1073.63863342 Ry Harris-Foulkes estimate = -1073.65371580 Ry estimated scf accuracy < 0.04915894 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-05, avg # of iterations = 4.5 total cpu time spent up to now is 39.1 secs total energy = -1073.64629036 Ry Harris-Foulkes estimate = -1073.64638183 Ry estimated scf accuracy < 0.00023675 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 7.7 total cpu time spent up to now is 52.9 secs total energy = -1073.64654047 Ry Harris-Foulkes estimate = -1073.64656226 Ry estimated scf accuracy < 0.00007286 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-08, avg # of iterations = 1.0 total cpu time spent up to now is 58.6 secs total energy = -1073.64654535 Ry Harris-Foulkes estimate = -1073.64654672 Ry estimated scf accuracy < 0.00000426 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-09, avg # of iterations = 2.5 total cpu time spent up to now is 65.5 secs total energy = -1073.64654642 Ry Harris-Foulkes estimate = -1073.64654651 Ry estimated scf accuracy < 0.00000036 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-10, avg # of iterations = 2.0 total cpu time spent up to now is 71.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8121 PWs) bands (ev): -64.3489 -64.3489 -64.3484 -64.3484 -64.3484 -64.3484 -64.3484 -64.3484 -34.9795 -34.9795 -34.9780 -34.9780 -34.9780 -34.9780 -34.9730 -34.9730 -31.1308 -31.1308 -31.1308 -31.1308 -31.1239 -31.1239 -31.1239 -31.1239 -31.0518 -31.0518 -31.0471 -31.0471 -31.0442 -31.0442 -31.0442 -31.0442 -2.4138 -2.4138 -0.7204 -0.7204 -0.7204 -0.7204 -0.7196 -0.7196 1.7121 1.7121 1.7482 1.7482 1.7482 1.7482 2.8729 2.8729 6.8271 6.8271 6.8271 6.8271 6.8432 6.8432 8.3564 8.3564 8.3564 8.3564 8.4069 8.4069 8.4640 8.4640 8.4640 8.4640 8.5001 8.5001 8.8255 8.8255 8.8255 8.8255 9.3259 9.3259 9.3259 9.3259 9.3975 9.3975 9.4517 9.4517 9.4517 9.4517 9.4554 9.4554 11.2498 11.2498 11.3584 11.3584 11.3584 11.3584 11.3661 11.3661 11.4848 11.4848 11.4848 11.4848 11.9409 11.9409 11.9409 11.9409 12.1013 12.1013 12.1616 12.1616 12.1616 12.1616 12.4213 12.4213 12.4213 12.4213 12.4497 12.4497 12.5629 12.5629 14.1959 14.1959 15.3466 15.3466 15.3466 15.3466 15.4047 15.4047 16.2888 16.2888 16.3501 16.3501 16.3501 16.3501 17.7603 17.7603 17.7603 17.7603 17.9298 17.9298 18.3119 18.3119 18.3119 18.3119 20.7025 20.7025 20.7989 20.7989 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 8065 PWs) bands (ev): -64.3489 -64.3489 -64.3484 -64.3484 -64.3483 -64.3483 -64.3483 -64.3483 -34.9792 -34.9792 -34.9781 -34.9781 -34.9776 -34.9776 -34.9736 -34.9736 -31.1303 -31.1303 -31.1303 -31.1303 -31.1244 -31.1244 -31.1243 -31.1243 -31.0512 -31.0512 -31.0471 -31.0471 -31.0448 -31.0448 -31.0445 -31.0445 -2.2713 -2.2713 -0.8928 -0.8928 -0.6664 -0.6664 -0.6616 -0.6616 1.6773 1.6773 1.7246 1.7246 1.7470 1.7470 2.6202 2.6202 6.8851 6.8851 6.9043 6.9043 6.9841 6.9841 7.8897 7.8897 8.0303 8.0303 8.3438 8.3438 8.3629 8.3629 8.4408 8.4408 8.5503 8.5503 8.7695 8.7695 8.8442 8.8442 9.0752 9.0752 9.1597 9.1597 9.3725 9.3725 9.8196 9.8196 10.0584 10.0584 10.1896 10.1896 10.6793 10.6793 10.7269 10.7269 11.5332 11.5332 11.6678 11.6678 11.7573 11.7573 11.8990 11.8990 11.9964 11.9964 12.0135 12.0135 12.1214 12.1214 12.1808 12.1808 12.2304 12.2304 12.4267 12.4267 12.4789 12.4789 12.6499 12.6499 12.7179 12.7179 14.5413 14.5413 15.1978 15.1978 15.3504 15.3504 15.4761 15.4761 16.1528 16.1528 16.2556 16.2556 16.4730 16.4730 17.3647 17.3647 17.5700 17.5700 17.6268 17.6268 17.7508 17.7508 18.1452 18.1452 20.6270 20.6270 21.0135 21.0135 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 0.6941 0.6941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 8013 PWs) bands (ev): -64.3487 -64.3487 -64.3485 -64.3485 -64.3483 -64.3483 -64.3483 -64.3483 -34.9787 -34.9787 -34.9783 -34.9783 -34.9765 -34.9765 -34.9749 -34.9749 -31.1294 -31.1294 -31.1294 -31.1294 -31.1252 -31.1252 -31.1251 -31.1251 -31.0496 -31.0496 -31.0478 -31.0478 -31.0453 -31.0453 -31.0450 -31.0450 -1.8777 -1.8777 -1.3479 -1.3479 -0.5686 -0.5686 -0.5629 -0.5629 1.6486 1.6486 1.6878 1.6878 1.8311 1.8311 2.1458 2.1458 6.8688 6.8688 6.8830 6.8830 7.0995 7.0995 7.4139 7.4139 7.6972 7.6972 8.0575 8.0575 8.5517 8.5517 8.5949 8.5949 8.6539 8.6539 8.8164 8.8164 8.9920 8.9920 9.1263 9.1263 9.3505 9.3505 9.5244 9.5244 9.8324 9.8324 9.9804 9.9804 10.3278 10.3278 10.7705 10.7705 10.9590 10.9590 11.2042 11.2042 11.6258 11.6258 11.6995 11.6995 11.8903 11.8903 12.0764 12.0764 12.1726 12.1726 12.2019 12.2019 12.3804 12.3804 12.4835 12.4835 12.6962 12.6962 12.8097 12.8097 12.8936 12.8936 12.9919 12.9919 15.0698 15.0698 15.2394 15.2394 15.6077 15.6077 15.7475 15.7475 15.9740 15.9740 16.2155 16.2155 16.4183 16.4183 16.5537 16.5537 16.8873 16.8873 17.0590 17.0590 17.5986 17.5986 17.7777 17.7777 20.2948 20.2948 20.3441 20.3441 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 0.0001 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 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 8065 PWs) bands (ev): -64.3488 -64.3488 -64.3484 -64.3484 -64.3484 -64.3484 -64.3483 -64.3483 -34.9789 -34.9789 -34.9779 -34.9779 -34.9776 -34.9776 -34.9741 -34.9741 -31.1303 -31.1303 -31.1296 -31.1296 -31.1250 -31.1250 -31.1244 -31.1244 -31.0507 -31.0507 -31.0471 -31.0471 -31.0453 -31.0453 -31.0446 -31.0446 -2.1316 -2.1316 -0.8191 -0.8191 -0.8146 -0.8146 -0.6222 -0.6222 1.6168 1.6168 1.6588 1.6588 1.7639 1.7639 2.3993 2.3993 6.8971 6.8971 6.9611 6.9611 7.0839 7.0839 7.7892 7.7892 7.9057 7.9057 8.1038 8.1038 8.1211 8.1211 8.4438 8.4438 8.6658 8.6658 8.7051 8.7051 8.9248 8.9248 9.1277 9.1277 9.2061 9.2061 9.3160 9.3160 10.0608 10.0608 10.1708 10.1708 10.5953 10.5953 10.6558 10.6558 10.7574 10.7574 11.6430 11.6430 11.6886 11.6886 11.7442 11.7442 11.8764 11.8764 11.9793 11.9793 12.0427 12.0427 12.1980 12.1980 12.2270 12.2270 12.2460 12.2460 12.5371 12.5371 12.6047 12.6047 12.6956 12.6956 12.8284 12.8284 14.7159 14.7159 15.1991 15.1991 15.4546 15.4546 15.4753 15.4753 15.9185 15.9185 16.3918 16.3918 16.4465 16.4465 17.0969 17.0969 17.3620 17.3620 17.4470 17.4470 17.5318 17.5318 17.8014 17.8014 20.7122 20.7122 20.7485 20.7485 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 0.9170 0.9170 0.7069 0.7069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 8012 PWs) bands (ev): -64.3487 -64.3487 -64.3485 -64.3485 -64.3483 -64.3483 -64.3483 -64.3483 -34.9784 -34.9784 -34.9781 -34.9781 -34.9767 -34.9767 -34.9753 -34.9753 -31.1295 -31.1295 -31.1290 -31.1290 -31.1256 -31.1256 -31.1251 -31.1251 -31.0493 -31.0493 -31.0478 -31.0478 -31.0456 -31.0456 -31.0451 -31.0451 -1.7473 -1.7473 -1.2374 -1.2374 -0.6608 -0.6608 -0.5749 -0.5749 1.5945 1.5945 1.6802 1.6802 1.6977 1.6977 1.9690 1.9690 7.0220 7.0220 7.0572 7.0572 7.0678 7.0678 7.3678 7.3678 7.5185 7.5185 7.7362 7.7362 8.2355 8.2355 8.3287 8.3287 8.9511 8.9511 9.1415 9.1415 9.2091 9.2091 9.2243 9.2243 9.2594 9.2594 9.4320 9.4320 9.7873 9.7873 10.2320 10.2320 10.7677 10.7677 10.9505 10.9505 11.0095 11.0095 11.3386 11.3386 11.5274 11.5274 11.7851 11.7851 11.9384 11.9384 12.0334 12.0334 12.1072 12.1072 12.2391 12.2391 12.3131 12.3131 12.4905 12.4905 12.7344 12.7344 12.8086 12.8086 12.8588 12.8588 12.9371 12.9371 15.0434 15.0434 15.2418 15.2418 15.5564 15.5564 15.5893 15.5893 16.1217 16.1217 16.2452 16.2452 16.3732 16.3732 16.4991 16.4991 16.7144 16.7144 17.1006 17.1006 17.4845 17.4845 17.6900 17.6900 20.4041 20.4041 20.6198 20.6198 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 0.0062 0.0062 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 8042 PWs) bands (ev): -64.3486 -64.3486 -64.3484 -64.3484 -64.3484 -64.3484 -64.3484 -64.3484 -34.9779 -34.9779 -34.9774 -34.9774 -34.9771 -34.9771 -34.9761 -34.9761 -31.1294 -31.1294 -31.1283 -31.1283 -31.1263 -31.1263 -31.1252 -31.1252 -31.0488 -31.0488 -31.0477 -31.0477 -31.0462 -31.0462 -31.0452 -31.0452 -1.3974 -1.3974 -0.9657 -0.9657 -0.9616 -0.9616 -0.6889 -0.6889 1.5079 1.5079 1.5170 1.5170 1.6619 1.6619 1.7188 1.7188 6.8531 6.8531 6.8689 6.8689 7.1442 7.1442 7.2158 7.2158 7.6809 7.6809 7.8769 7.8769 7.8970 7.8970 8.0119 8.0119 9.3052 9.3052 9.3512 9.3512 9.4603 9.4603 9.4908 9.4908 9.6813 9.6813 9.7167 9.7167 9.9695 9.9695 10.1870 10.1870 10.3496 10.3496 10.9924 10.9924 11.0198 11.0198 11.0987 11.0987 11.6603 11.6603 11.7443 11.7443 11.8217 11.8217 12.0737 12.0737 12.1905 12.1905 12.2777 12.2777 12.3750 12.3750 12.5926 12.5926 12.7907 12.7907 12.9418 12.9418 13.0001 13.0001 13.0639 13.0639 15.2830 15.2830 15.3869 15.3869 15.6261 15.6261 15.6787 15.6787 15.8116 15.8116 16.0447 16.0447 16.2150 16.2150 16.2989 16.2989 16.7969 16.7969 17.0181 17.0181 17.1754 17.1754 17.2356 17.2356 20.8150 20.8150 20.8243 20.8243 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 8066 PWs) bands (ev): -64.3488 -64.3488 -64.3484 -64.3484 -64.3484 -64.3484 -64.3484 -64.3484 -34.9786 -34.9786 -34.9777 -34.9777 -34.9776 -34.9776 -34.9745 -34.9745 -31.1301 -31.1301 -31.1293 -31.1293 -31.1256 -31.1256 -31.1243 -31.1243 -31.0503 -31.0503 -31.0471 -31.0471 -31.0455 -31.0455 -31.0448 -31.0448 -1.9948 -1.9948 -0.7658 -0.7658 -0.7469 -0.7469 -0.7449 -0.7449 1.5515 1.5515 1.5648 1.5648 1.7611 1.7611 2.1971 2.1971 6.9604 6.9604 7.0098 7.0098 7.0147 7.0147 7.8238 7.8238 7.8345 7.8345 7.8863 7.8863 8.2294 8.2294 8.4564 8.4564 8.4719 8.4719 8.6090 8.6090 8.6137 8.6137 9.2190 9.2190 9.6227 9.6227 9.6368 9.6368 10.3072 10.3072 10.3241 10.3241 10.4123 10.4123 10.7191 10.7191 11.1662 11.1662 11.2595 11.2595 11.7632 11.7632 11.7865 11.7865 11.8069 11.8069 11.9439 11.9439 11.9586 11.9586 12.0192 12.0192 12.4512 12.4512 12.5232 12.5232 12.5890 12.5890 12.6822 12.6822 12.7067 12.7067 12.8780 12.8780 14.8389 14.8389 15.3798 15.3798 15.3835 15.3835 15.5897 15.5897 15.7866 15.7866 16.4008 16.4008 16.4144 16.4144 17.0302 17.0302 17.0685 17.0685 17.2451 17.2451 17.4353 17.4353 17.5224 17.5224 20.5537 20.5537 20.8165 20.8183 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 0.9996 0.9996 0.9995 0.9995 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 8020 PWs) bands (ev): -64.3486 -64.3486 -64.3485 -64.3485 -64.3483 -64.3483 -64.3483 -64.3483 -34.9782 -34.9782 -34.9779 -34.9779 -34.9768 -34.9768 -34.9755 -34.9755 -31.1297 -31.1297 -31.1285 -31.1285 -31.1266 -31.1266 -31.1244 -31.1244 -31.0495 -31.0495 -31.0473 -31.0473 -31.0460 -31.0460 -31.0450 -31.0450 -1.6212 -1.6212 -1.1357 -1.1357 -0.6430 -0.6430 -0.6318 -0.6318 1.4745 1.4745 1.4900 1.4900 1.7164 1.7164 1.8360 1.8360 6.8378 6.8378 6.8982 6.8982 7.2397 7.2397 7.4712 7.4712 7.5790 7.5790 7.7413 7.7413 8.2674 8.2674 8.3265 8.3265 8.6716 8.6716 8.8205 8.8205 9.1040 9.1040 9.5109 9.5109 9.6445 9.6445 9.8121 9.8121 10.0015 10.0015 10.3686 10.3686 10.6537 10.6537 10.9245 10.9245 11.1026 11.1026 11.3910 11.3910 11.6703 11.6703 11.8261 11.8261 11.8952 11.8952 11.9675 11.9675 12.0553 12.0553 12.1106 12.1106 12.3428 12.3428 12.4489 12.4489 12.6510 12.6510 12.7274 12.7274 12.9395 12.9395 12.9679 12.9679 15.0123 15.0123 15.5085 15.5085 15.6293 15.6293 15.8130 15.8130 16.0964 16.0964 16.1651 16.1651 16.3510 16.3510 16.5300 16.5300 16.6548 16.6548 16.9935 16.9935 17.1782 17.1782 17.2849 17.2849 20.4143 20.4143 20.5511 20.5511 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 0.1732 0.1732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 8019 PWs) bands (ev): -64.3485 -64.3485 -64.3485 -64.3485 -64.3485 -64.3485 -64.3483 -64.3483 -34.9778 -34.9778 -34.9773 -34.9773 -34.9771 -34.9771 -34.9763 -34.9763 -31.1294 -31.1294 -31.1285 -31.1285 -31.1275 -31.1275 -31.1240 -31.1240 -31.0497 -31.0497 -31.0468 -31.0468 -31.0460 -31.0460 -31.0453 -31.0453 -1.2856 -1.2856 -0.8919 -0.8919 -0.8832 -0.8832 -0.6756 -0.6756 1.3602 1.3602 1.3853 1.3853 1.5433 1.5433 1.5668 1.5668 6.8110 6.8110 6.9209 6.9209 7.1456 7.1456 7.2704 7.2704 7.5972 7.5972 7.8190 7.8190 8.0009 8.0009 8.1357 8.1357 8.9101 8.9101 9.1183 9.1183 9.2367 9.2367 9.5926 9.5926 10.0607 10.0607 10.1743 10.1743 10.3496 10.3496 10.4631 10.4631 10.6839 10.6839 10.8489 10.8489 11.1778 11.1778 11.2480 11.2480 11.6790 11.6790 11.7386 11.7386 11.8341 11.8341 11.9260 11.9260 12.0613 12.0613 12.1469 12.1469 12.3213 12.3213 12.4434 12.4434 12.4913 12.4913 12.8465 12.8465 12.8827 12.8827 12.9783 12.9783 15.1697 15.1697 15.5587 15.5587 15.6578 15.6578 15.8608 15.8608 15.9046 15.9046 16.0609 16.0609 16.3186 16.3186 16.5060 16.5060 16.8040 16.8040 16.8573 16.8573 16.9917 16.9917 17.1727 17.1727 20.4988 20.4988 20.6551 20.6552 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 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 8030 PWs) bands (ev): -64.3485 -64.3485 -64.3484 -64.3484 -64.3484 -64.3484 -64.3484 -64.3484 -34.9777 -34.9777 -34.9772 -34.9772 -34.9771 -34.9771 -34.9767 -34.9767 -31.1292 -31.1292 -31.1289 -31.1289 -31.1285 -31.1285 -31.1230 -31.1230 -31.0505 -31.0505 -31.0460 -31.0460 -31.0456 -31.0456 -31.0455 -31.0455 -1.0066 -1.0066 -0.7527 -0.7527 -0.7428 -0.7428 -0.7393 -0.7393 1.1811 1.1811 1.1819 1.1819 1.2605 1.2605 1.3185 1.3185 6.8279 6.8279 7.0007 7.0007 7.0035 7.0035 7.1025 7.1025 7.8632 7.8632 7.8790 7.8790 8.1647 8.1647 8.1814 8.1814 8.6936 8.6936 9.0289 9.0289 9.0422 9.0422 9.2037 9.2037 10.7555 10.7555 10.8108 10.8108 10.8599 10.8599 10.9426 10.9426 10.9642 10.9642 11.3438 11.3438 11.4052 11.4052 11.4595 11.4595 11.6353 11.6353 11.6680 11.6680 11.7144 11.7144 11.7890 11.7890 11.7918 11.7918 12.0131 12.0131 12.1265 12.1265 12.2060 12.2060 12.2621 12.2621 12.5066 12.5066 12.5551 12.5551 12.6193 12.6193 15.0485 15.0485 15.3548 15.3548 15.3567 15.3567 15.4303 15.4303 16.4395 16.4395 16.4519 16.4519 16.7159 16.7159 16.7539 16.7539 16.8003 16.8003 16.8646 16.8646 17.0504 17.0504 17.0632 17.0632 20.4889 20.4889 20.6603 20.6603 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 0.9999 0.9999 0.9999 0.9999 0.9851 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 8012 PWs) bands (ev): -64.3487 -64.3487 -64.3485 -64.3485 -64.3483 -64.3483 -64.3483 -64.3483 -34.9785 -34.9785 -34.9780 -34.9780 -34.9767 -34.9767 -34.9753 -34.9753 -31.1299 -31.1299 -31.1283 -31.1283 -31.1262 -31.1262 -31.1247 -31.1247 -31.0494 -31.0494 -31.0474 -31.0474 -31.0462 -31.0462 -31.0448 -31.0448 -1.7477 -1.7477 -1.2394 -1.2394 -0.6532 -0.6532 -0.5760 -0.5760 1.5527 1.5527 1.5685 1.5685 1.8168 1.8168 2.0135 2.0135 6.7650 6.7650 6.8080 6.8080 7.1818 7.1818 7.3963 7.3963 7.9684 7.9684 7.9873 7.9873 8.1919 8.1919 8.3791 8.3791 8.8395 8.8395 8.8924 8.8924 8.9949 8.9949 9.3046 9.3046 9.4885 9.4885 9.5227 9.5227 9.9067 9.9067 10.0068 10.0068 10.2861 10.2861 10.9968 10.9968 11.0989 11.0989 11.3596 11.3596 11.7789 11.7789 11.8393 11.8393 11.8816 11.8816 12.0198 12.0198 12.1148 12.1148 12.2509 12.2509 12.3526 12.3526 12.4619 12.4619 12.6784 12.6784 12.7778 12.7778 12.8876 12.8876 12.9466 12.9466 14.9416 14.9416 15.5502 15.5502 15.6758 15.6758 15.7736 15.7736 15.9235 15.9235 16.2861 16.2861 16.3784 16.3784 16.5353 16.5353 16.8579 16.8579 16.9752 16.9752 17.2211 17.2211 17.2756 17.2756 20.4955 20.4955 20.6248 20.6248 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 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.4873 ev ! total energy = -1073.64654647 Ry Harris-Foulkes estimate = -1073.64654647 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -376.35967191 Ry hartree contribution = 253.56807454 Ry xc contribution = -160.56540364 Ry ewald contribution = -790.28909380 Ry smearing contrib. (-TS) = -0.00045165 Ry convergence has been achieved in 8 iterations Writing output data file RhS2.save init_run : 2.17s CPU 2.31s WALL ( 1 calls) electrons : 64.93s CPU 67.31s WALL ( 1 calls) Called by init_run: wfcinit : 1.79s CPU 1.83s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 56.44s CPU 57.75s WALL ( 8 calls) sum_band : 6.94s CPU 7.47s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.05s WALL ( 9 calls) newd : 1.57s CPU 2.16s WALL ( 9 calls) mix_rho : 0.03s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 187 calls) cegterg : 53.64s CPU 54.83s WALL ( 88 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.28s WALL ( 88 calls) addusdens : 0.47s CPU 0.98s WALL ( 8 calls) Called by *egterg: h_psi : 27.59s CPU 28.05s WALL ( 443 calls) s_psi : 5.03s CPU 4.97s WALL ( 443 calls) g_psi : 0.05s CPU 0.06s WALL ( 344 calls) cdiaghg : 16.41s CPU 16.63s WALL ( 432 calls) cegterg:over : 2.36s CPU 2.39s WALL ( 344 calls) cegterg:upda : 2.03s CPU 1.99s WALL ( 344 calls) cegterg:last : 0.70s CPU 0.68s WALL ( 88 calls) cdiaghg:chol : 1.04s CPU 1.07s WALL ( 432 calls) cdiaghg:inve : 0.87s CPU 0.83s WALL ( 432 calls) cdiaghg:para : 1.36s CPU 1.50s WALL ( 864 calls) Called by h_psi: h_psi:vloc : 19.86s CPU 20.18s WALL ( 443 calls) h_psi:vnl : 7.65s CPU 7.79s WALL ( 443 calls) add_vuspsi : 4.17s CPU 4.32s WALL ( 443 calls) General routines calbec : 4.67s CPU 4.68s WALL ( 531 calls) fft : 0.16s CPU 0.14s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 22.03s CPU 22.44s WALL ( 161584 calls) interpolate : 0.04s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 8.10s CPU 8.03s WALL ( 161915 calls) PWSCF : 1m10.81s CPU 1m14.91s WALL This run was terminated on: 21:10:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=