Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3:33 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 110 41 12 5272 1210 192 Max 111 42 13 5277 1236 195 Sum 3993 1505 437 189935 44059 6979 bravais-lattice index = 14 lattice parameter (alat) = 10.7631 a.u. unit-cell volume = 1246.8521 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 10.763123 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Pt 10.00 195.08400 Pt( 1.00) P 5.00 30.97380 P( 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: 189935 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 44059 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 322, 96) NL pseudopotentials 1.00 Mb ( 161, 408) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.04 Mb ( 5275) G-vector shells 0.01 Mb ( 901) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.89 Mb ( 322, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.20 Mb ( 408, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 79.99804, renormalised to 80.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 41.8 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 9.1 secs total energy = -372.74880062 Ry Harris-Foulkes estimate = -373.93802366 Ry estimated scf accuracy < 1.61530165 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 3.0 total cpu time spent up to now is 14.1 secs total energy = -372.98166834 Ry Harris-Foulkes estimate = -374.64121971 Ry estimated scf accuracy < 3.82089452 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 2.1 total cpu time spent up to now is 18.2 secs total energy = -373.63092310 Ry Harris-Foulkes estimate = -373.63483078 Ry estimated scf accuracy < 0.01532301 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 5.0 total cpu time spent up to now is 25.1 secs total energy = -373.65389233 Ry Harris-Foulkes estimate = -373.65931895 Ry estimated scf accuracy < 0.01845135 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 1.1 total cpu time spent up to now is 28.3 secs total energy = -373.65364040 Ry Harris-Foulkes estimate = -373.65516661 Ry estimated scf accuracy < 0.00275979 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-06, avg # of iterations = 5.1 total cpu time spent up to now is 34.0 secs total energy = -373.65463445 Ry Harris-Foulkes estimate = -373.65513026 Ry estimated scf accuracy < 0.00135210 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 2.0 total cpu time spent up to now is 37.5 secs total energy = -373.65479422 Ry Harris-Foulkes estimate = -373.65481447 Ry estimated scf accuracy < 0.00004458 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-08, avg # of iterations = 3.5 total cpu time spent up to now is 43.1 secs total energy = -373.65482790 Ry Harris-Foulkes estimate = -373.65483475 Ry estimated scf accuracy < 0.00001824 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 46.7 secs total energy = -373.65483012 Ry Harris-Foulkes estimate = -373.65483031 Ry estimated scf accuracy < 0.00000046 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-10, avg # of iterations = 3.9 total cpu time spent up to now is 52.6 secs total energy = -373.65483054 Ry Harris-Foulkes estimate = -373.65483059 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 1.0 total cpu time spent up to now is 55.8 secs total energy = -373.65483055 Ry Harris-Foulkes estimate = -373.65483056 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-11, avg # of iterations = 2.5 total cpu time spent up to now is 59.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5497 PWs) bands (ev): -2.4033 -2.4033 -0.4331 -0.4331 -0.4331 -0.4331 -0.4311 -0.4311 2.8841 2.8841 3.0148 3.0148 3.0148 3.0148 4.6497 4.6497 5.2626 5.2626 5.2626 5.2626 5.4358 5.4358 6.0795 6.0795 6.0795 6.0795 6.5684 6.5684 6.6224 6.6224 6.6224 6.6224 7.0049 7.0049 7.2137 7.2137 7.2137 7.2137 7.5024 7.5024 7.5024 7.5024 7.7161 7.7161 7.9357 7.9357 8.0404 8.0404 8.1580 8.1580 8.1580 8.1580 8.3258 8.3258 8.3258 8.3258 8.3524 8.3524 8.3524 8.3524 8.5270 8.5270 8.9969 8.9969 8.9969 8.9969 9.4618 9.4618 9.5735 9.5735 9.5735 9.5735 9.6831 9.6831 10.3204 10.3204 10.7312 10.7312 10.7312 10.7312 13.8120 13.8120 13.8120 13.8120 13.9502 13.9502 14.5225 14.5225 16.6176 16.6176 16.6176 16.6176 17.1252 17.1253 17.6555 17.6556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 5530 PWs) bands (ev): -2.1532 -2.1532 -0.7405 -0.7405 -0.3102 -0.3102 -0.3065 -0.3065 2.7107 2.7107 2.8892 2.8892 2.9469 2.9469 3.7343 3.7343 5.3803 5.3803 5.4737 5.4737 5.5351 5.5351 5.9717 5.9717 6.0278 6.0278 6.2736 6.2736 6.5058 6.5058 6.6495 6.6495 6.7492 6.7492 6.9327 6.9327 7.1109 7.1109 7.2742 7.2742 7.3990 7.3990 7.7172 7.7172 7.9592 7.9592 8.0484 8.0484 8.1410 8.1410 8.2667 8.2667 8.2994 8.2994 8.4180 8.4180 8.7316 8.7316 8.9223 8.9223 9.0784 9.0784 9.2028 9.2028 9.2754 9.2754 9.6547 9.6547 9.7383 9.7383 9.8896 9.8896 10.2311 10.2311 10.4959 10.4959 10.9127 10.9127 11.5911 11.5911 13.7369 13.7369 13.8529 13.8529 13.9308 13.9308 14.8555 14.8555 15.4707 15.4707 16.1735 16.1735 16.4729 16.4730 16.9419 16.9421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 5542 PWs) bands (ev): -1.4877 -1.4877 -1.4877 -1.4877 -0.1659 -0.1659 -0.1659 -0.1659 2.7443 2.7443 2.7443 2.7443 2.9696 2.9696 2.9696 2.9696 5.3502 5.3502 5.3502 5.3502 5.5829 5.5829 5.5829 5.5829 5.9878 5.9878 5.9878 5.9878 6.5033 6.5033 6.5033 6.5033 6.7915 6.7915 6.7915 6.7915 7.3147 7.3147 7.3147 7.3147 7.6605 7.6605 7.6605 7.6605 7.8309 7.8309 7.8309 7.8309 8.2528 8.2528 8.2528 8.2528 8.5707 8.5707 8.5707 8.5707 8.8720 8.8720 8.8720 8.8720 9.2739 9.2739 9.2739 9.2739 9.7975 9.7975 9.7975 9.7975 10.2809 10.2809 10.2809 10.2809 11.1387 11.1387 11.1387 11.1387 11.2405 11.2405 11.2405 11.2405 14.0036 14.0036 14.0036 14.0036 14.4498 14.4498 14.4498 14.4498 15.0587 15.0587 15.0587 15.0587 16.5035 16.5035 16.5035 16.5035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 5522 PWs) bands (ev): -1.9071 -1.9071 -0.5686 -0.5686 -0.5654 -0.5654 -0.2265 -0.2265 2.5299 2.5299 2.5787 2.5787 2.9226 2.9226 3.1848 3.1848 5.3531 5.3531 5.4265 5.4265 5.7067 5.7067 5.8519 5.8519 6.0302 6.0302 6.1283 6.1283 6.1902 6.1902 6.3656 6.3656 6.8659 6.8659 7.0186 7.0186 7.0995 7.0995 7.3829 7.3829 7.4633 7.4633 7.6389 7.6389 7.7509 7.7509 8.0986 8.0986 8.2632 8.2632 8.3518 8.3518 8.4719 8.4719 8.7678 8.7678 8.8441 8.8441 9.0521 9.0521 9.1960 9.1960 9.3371 9.3371 9.7390 9.7390 9.9070 9.9070 10.1489 10.1489 10.2813 10.2813 10.4038 10.4038 10.6897 10.6897 11.1751 11.1751 11.6582 11.6582 13.6943 13.6943 13.8635 13.8635 14.1775 14.1775 14.9847 14.9847 15.2410 15.2410 15.5727 15.5727 16.0745 16.0745 16.3600 16.3600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 5492 PWs) bands (ev): -1.2596 -1.2596 -1.2596 -1.2596 -0.2528 -0.2528 -0.2528 -0.2528 2.5136 2.5136 2.5136 2.5136 2.6452 2.6452 2.6452 2.6452 5.4537 5.4537 5.4537 5.4537 5.6143 5.6143 5.6143 5.6143 5.7719 5.7719 5.7719 5.7719 6.1650 6.1650 6.1650 6.1650 7.1338 7.1338 7.1338 7.1338 7.2831 7.2831 7.2831 7.2831 7.6494 7.6494 7.6494 7.6494 7.9944 7.9944 7.9944 7.9944 8.3831 8.3831 8.3831 8.3831 8.6388 8.6388 8.6388 8.6388 9.1311 9.1311 9.1311 9.1311 9.4042 9.4042 9.4042 9.4042 10.0082 10.0082 10.0082 10.0082 10.3822 10.3822 10.3822 10.3822 11.1083 11.1083 11.1083 11.1083 11.6839 11.6839 11.6839 11.6839 13.9068 13.9068 13.9068 13.9068 14.2983 14.2983 14.2983 14.2983 15.1099 15.1099 15.1099 15.1099 15.6589 15.6589 15.6589 15.6589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 5472 PWs) bands (ev): -0.7037 -0.7037 -0.7037 -0.7037 -0.6971 -0.6971 -0.6971 -0.6971 2.3684 2.3684 2.3684 2.3684 2.3827 2.3827 2.3827 2.3827 5.2968 5.2968 5.2968 5.2968 5.3884 5.3884 5.3884 5.3884 5.8340 5.8340 5.8340 5.8340 6.0222 6.0222 6.0222 6.0222 7.1786 7.1786 7.1786 7.1786 7.3917 7.3917 7.3917 7.3917 8.0592 8.0592 8.0592 8.0592 8.1974 8.1974 8.1974 8.1974 8.5319 8.5319 8.5319 8.5319 8.5705 8.5705 8.5705 8.5705 9.4312 9.4312 9.4312 9.4312 9.4682 9.4682 9.4682 9.4682 9.9826 9.9826 9.9826 9.9826 9.9994 9.9994 9.9994 9.9994 11.8329 11.8329 11.8329 11.8329 11.9241 11.9241 11.9241 11.9241 14.2820 14.2820 14.2820 14.2820 14.3056 14.3056 14.3056 14.3056 14.8417 14.8417 14.8417 14.8417 14.8444 14.8444 14.8444 14.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 5527 PWs) bands (ev): -1.6657 -1.6657 -0.4351 -0.4351 -0.4159 -0.4159 -0.4109 -0.4109 2.2749 2.2749 2.2990 2.2990 2.7246 2.7246 2.8006 2.8006 5.2688 5.2688 5.4190 5.4190 5.5047 5.5047 5.7624 5.7624 5.9291 5.9291 6.0992 6.0992 6.2444 6.2444 6.2855 6.2855 6.7213 6.7213 6.9468 6.9468 6.9582 6.9582 7.5454 7.5454 7.7456 7.7456 7.8899 7.8899 8.0722 8.0722 8.2534 8.2534 8.3108 8.3108 8.6289 8.6289 8.6425 8.6425 8.7868 8.7868 8.9911 8.9911 9.2697 9.2697 9.2734 9.2734 9.5089 9.5089 9.8877 9.8877 10.0519 10.0519 10.2929 10.2929 10.4089 10.4089 10.4503 10.4503 10.8886 10.8886 11.4091 11.4091 11.4987 11.4987 13.7600 13.7600 14.1803 14.1803 14.2079 14.2079 14.9405 14.9405 15.2673 15.2673 15.3201 15.3201 15.9115 15.9115 16.0678 16.0678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 5528 PWs) bands (ev): -1.0429 -1.0429 -1.0394 -1.0394 -0.2477 -0.2477 -0.2382 -0.2382 2.0547 2.0547 2.0768 2.0768 2.4628 2.4628 2.4973 2.4973 5.1450 5.1450 5.2109 5.2109 5.5182 5.5182 5.6311 5.6311 5.7113 5.7113 5.9394 5.9394 6.1161 6.1161 6.1900 6.1900 6.9810 6.9810 7.1574 7.1574 7.5879 7.5879 7.6049 7.6049 7.7759 7.7759 7.8878 7.8878 8.1396 8.1396 8.2486 8.2486 8.4453 8.4453 8.4510 8.4510 8.7109 8.7109 8.8105 8.8105 9.2179 9.2179 9.2755 9.2755 9.6611 9.6611 9.7038 9.7038 9.9697 9.9697 9.9875 9.9875 10.5952 10.5952 10.6404 10.6404 10.9065 10.9065 10.9122 10.9122 11.6948 11.6948 11.7281 11.7281 13.9154 13.9154 13.9524 13.9524 14.5042 14.5042 14.5063 14.5063 15.0120 15.0120 15.0967 15.0967 15.3821 15.3821 15.4104 15.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 5552 PWs) bands (ev): -0.5431 -0.5431 -0.5307 -0.5307 -0.5291 -0.5291 -0.5288 -0.5288 1.9800 1.9800 1.9850 1.9850 1.9880 1.9880 1.9900 1.9900 5.1699 5.1699 5.1894 5.1894 5.1911 5.1911 5.3712 5.3712 5.7576 5.7576 5.9887 5.9887 6.0330 6.0330 6.0374 6.0374 7.3642 7.3642 7.5146 7.5146 7.5648 7.5648 7.6127 7.6127 8.1513 8.1513 8.1518 8.1518 8.2831 8.2831 8.2907 8.2907 8.6196 8.6196 8.6796 8.6796 8.7055 8.7055 8.7628 8.7628 9.2721 9.2721 9.3533 9.3533 9.3688 9.3688 9.4281 9.4281 10.3330 10.3330 10.3484 10.3484 10.3779 10.3779 10.4901 10.4901 11.6277 11.6277 11.6980 11.6980 11.7149 11.7149 11.7641 11.7641 13.9786 13.9786 14.0293 14.0293 14.0463 14.0463 14.1635 14.1635 14.8257 14.8257 14.9160 14.9160 14.9472 14.9472 14.9843 14.9843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 5520 PWs) bands (ev): -0.3315 -0.3315 -0.3103 -0.3103 -0.3103 -0.3103 -0.3103 -0.3103 1.5706 1.5706 1.5713 1.5713 1.5713 1.5713 1.5713 1.5713 5.0805 5.0805 5.0805 5.0805 5.0805 5.0805 5.2766 5.2766 5.7581 5.7581 6.0231 6.0231 6.0231 6.0231 6.0231 6.0231 7.9056 7.9056 7.9056 7.9056 7.9056 7.9056 8.0975 8.0975 8.2996 8.2996 8.3784 8.3784 8.4783 8.4783 8.4783 8.4783 8.4783 8.4783 8.5153 8.5153 8.5153 8.5153 8.5153 8.5153 9.0177 9.0177 9.0177 9.0177 9.0177 9.0177 9.0701 9.0701 11.0998 11.0998 11.0998 11.0998 11.0998 11.0998 11.4776 11.4776 11.6141 11.6141 11.7009 11.7009 11.7009 11.7009 11.7009 11.7009 13.4519 13.4519 13.4519 13.4519 13.4519 13.4519 13.7039 13.7039 14.5776 14.5776 14.8317 14.8317 14.8317 14.8317 14.8317 14.8317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 5492 PWs) bands (ev): -1.2616 -1.2616 -1.2589 -1.2589 -0.2546 -0.2546 -0.2452 -0.2452 2.3423 2.3423 2.3778 2.3778 2.8083 2.8083 2.8719 2.8719 5.1497 5.1497 5.2055 5.2055 5.5799 5.5799 5.6015 5.6015 5.9397 5.9397 6.0555 6.0555 6.2337 6.2337 6.3281 6.3281 6.9180 6.9180 7.0598 7.0598 7.3683 7.3683 7.5107 7.5107 7.5431 7.5431 7.6436 7.6436 7.9648 7.9648 8.0230 8.0230 8.3313 8.3313 8.3455 8.3455 8.5708 8.5708 8.7545 8.7545 9.0061 9.0061 9.2032 9.2032 9.3726 9.3726 9.4313 9.4313 10.0023 10.0023 10.1123 10.1123 10.3923 10.3923 10.4323 10.4323 10.9574 10.9574 10.9824 10.9824 11.6363 11.6363 11.7251 11.7251 13.8622 13.8622 13.9577 13.9577 14.5598 14.5598 14.6830 14.6830 14.9511 14.9511 15.0169 15.0169 15.7343 15.7343 15.7596 15.7596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.6545 ev ! total energy = -373.65483055 Ry Harris-Foulkes estimate = -373.65483055 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 57.62631830 Ry hartree contribution = 37.90619569 Ry xc contribution = -130.43976911 Ry ewald contribution = -338.74757544 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file P2Pt.save init_run : 2.14s CPU 2.31s WALL ( 1 calls) electrons : 52.70s CPU 55.53s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 1.40s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 42.49s CPU 42.90s WALL ( 12 calls) sum_band : 7.47s CPU 8.67s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.09s WALL ( 13 calls) newd : 2.68s CPU 3.95s WALL ( 13 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.14s WALL ( 275 calls) cegterg : 39.96s CPU 40.31s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.84s CPU 1.82s WALL ( 132 calls) addusdens : 1.29s CPU 2.44s WALL ( 12 calls) Called by *egterg: h_psi : 24.71s CPU 24.97s WALL ( 519 calls) s_psi : 4.40s CPU 4.38s WALL ( 519 calls) g_psi : 0.05s CPU 0.05s WALL ( 376 calls) cdiaghg : 8.14s CPU 8.23s WALL ( 508 calls) cegterg:over : 1.55s CPU 1.56s WALL ( 376 calls) cegterg:upda : 1.04s CPU 1.05s WALL ( 376 calls) cegterg:last : 0.51s CPU 0.51s WALL ( 143 calls) cdiaghg:chol : 0.52s CPU 0.50s WALL ( 508 calls) cdiaghg:inve : 0.34s CPU 0.37s WALL ( 508 calls) cdiaghg:para : 0.62s CPU 0.65s WALL ( 1016 calls) Called by h_psi: h_psi:vloc : 17.46s CPU 17.71s WALL ( 519 calls) h_psi:vnl : 7.18s CPU 7.19s WALL ( 519 calls) add_vuspsi : 3.95s CPU 3.99s WALL ( 519 calls) General routines calbec : 4.26s CPU 4.26s WALL ( 651 calls) fft : 0.18s CPU 0.21s WALL ( 387 calls) ffts : 0.03s CPU 0.02s WALL ( 100 calls) fftw : 18.87s CPU 19.11s WALL ( 178124 calls) interpolate : 0.06s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 6.58s CPU 6.83s WALL ( 178611 calls) PWSCF : 0m57.67s CPU 1m 1.51s WALL This run was terminated on: 21: 4:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=