Program PWSCF v.5.1.1 starts on 22Jul2015 at 1:59:48 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 32 9 4791 1106 167 Max 86 33 10 4798 1137 172 Sum 5497 2085 593 306907 71591 10827 bravais-lattice index = 14 lattice parameter (alat) = 12.6290 a.u. unit-cell volume = 2014.2385 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.629039 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 Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Pt read from file: /home/autes/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 atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) Pt 10.00 195.08400 Pt( 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: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 i 13 3s_h-3s_h 14 -14 15 -15 16 -16 4S6 17 19 20 18 4S6' 21 24 22 23 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 -i -13 -4S6 -17 -19 -20 -18 -4S6' -21 -24 -22 -23 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: 306907 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 71591 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 300, 96) NL pseudopotentials 0.60 Mb ( 150, 264) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 4793) G-vector shells 0.01 Mb ( 1053) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.76 Mb ( 300, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 0.77 Mb ( 264, 2, 96) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 79.99243, renormalised to 80.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 59.8 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 3.8 total cpu time spent up to now is 18.0 secs total energy = -349.97821021 Ry Harris-Foulkes estimate = -350.03884014 Ry estimated scf accuracy < 0.26004018 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 21.7 secs total energy = -349.97182292 Ry Harris-Foulkes estimate = -349.99373581 Ry estimated scf accuracy < 0.08642912 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 1.3 total cpu time spent up to now is 25.5 secs total energy = -349.96773228 Ry Harris-Foulkes estimate = -349.97614657 Ry estimated scf accuracy < 0.02713524 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-05, avg # of iterations = 3.5 total cpu time spent up to now is 31.4 secs total energy = -349.97300804 Ry Harris-Foulkes estimate = -349.97360609 Ry estimated scf accuracy < 0.00217699 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-06, avg # of iterations = 8.0 total cpu time spent up to now is 38.6 secs total energy = -349.97279779 Ry Harris-Foulkes estimate = -349.97325609 Ry estimated scf accuracy < 0.00106211 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 2.0 total cpu time spent up to now is 43.3 secs total energy = -349.97296231 Ry Harris-Foulkes estimate = -349.97297359 Ry estimated scf accuracy < 0.00005670 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-08, avg # of iterations = 3.3 total cpu time spent up to now is 49.0 secs total energy = -349.97297258 Ry Harris-Foulkes estimate = -349.97297818 Ry estimated scf accuracy < 0.00002221 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 3.0 total cpu time spent up to now is 54.5 secs total energy = -349.97297592 Ry Harris-Foulkes estimate = -349.97297890 Ry estimated scf accuracy < 0.00000784 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.80E-09, avg # of iterations = 2.1 total cpu time spent up to now is 58.6 secs total energy = -349.97297680 Ry Harris-Foulkes estimate = -349.97297671 Ry estimated scf accuracy < 0.00000078 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.71E-10, avg # of iterations = 3.6 total cpu time spent up to now is 64.9 secs total energy = -349.97297725 Ry Harris-Foulkes estimate = -349.97297716 Ry estimated scf accuracy < 0.00000026 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-10, avg # of iterations = 2.0 total cpu time spent up to now is 69.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8925 PWs) bands (ev): -4.1417 -4.1417 -2.4397 -2.4397 -2.4397 -2.4397 -2.4227 -2.4227 -0.7814 -0.7814 -0.7461 -0.7461 -0.7461 -0.7461 0.3051 0.3051 3.7790 3.7790 3.7790 3.7790 3.7939 3.7939 4.0741 4.0741 4.5118 4.5118 4.5118 4.5118 4.8112 4.8112 4.8112 4.8112 5.0108 5.0108 5.1329 5.1329 5.3285 5.3285 5.3285 5.3285 5.4422 5.4422 5.4422 5.4422 5.7342 5.7342 5.7884 5.7884 5.7884 5.7884 6.1345 6.1345 6.2377 6.2377 6.2377 6.2377 6.3292 6.3292 6.3292 6.3292 6.5851 6.5851 6.5851 6.5851 6.7726 6.7726 7.2367 7.2367 7.3043 7.3043 7.3043 7.3043 7.3730 7.3730 8.0215 8.0215 9.0829 9.0829 9.0829 9.0829 9.1746 9.1746 9.1746 9.1746 9.2849 9.2849 10.9888 10.9888 12.4223 12.4223 12.4223 12.4223 12.5680 12.5680 12.6415 12.6415 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 0.9991 0.9991 0.9991 0.9991 0.5666 0.5666 0.5666 0.5666 0.0004 0.0004 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 ( 8922 PWs) bands (ev): -3.9512 -3.9512 -2.7696 -2.7696 -2.3702 -2.3702 -2.3593 -2.3593 -0.7598 -0.7598 -0.7357 -0.7357 -0.7160 -0.7160 -0.0106 -0.0106 3.6867 3.6867 3.8417 3.8417 4.0029 4.0029 4.1522 4.1522 4.3927 4.3927 4.5680 4.5680 4.6442 4.6442 4.7557 4.7557 4.7945 4.7945 4.9123 4.9123 4.9484 4.9484 5.2459 5.2459 5.4979 5.4979 5.5976 5.5976 5.7493 5.7493 5.8581 5.8581 6.0105 6.0105 6.1036 6.1036 6.2419 6.2419 6.3227 6.3227 6.4630 6.4630 6.6796 6.6796 6.7092 6.7092 6.8338 6.8338 6.9076 6.9076 7.0251 7.0251 7.3880 7.3880 7.4176 7.4176 7.8003 7.8003 8.2246 8.2246 8.6282 8.6282 9.1601 9.1601 9.4484 9.4484 9.6099 9.6099 9.8379 9.8379 11.0759 11.0759 11.5486 11.5486 12.0381 12.0381 12.4674 12.4674 12.7579 12.7580 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 0.7924 0.7924 0.0000 0.0000 0.0000 0.0000 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 ( 8930 PWs) bands (ev): -3.4279 -3.4279 -3.4279 -3.4279 -2.2885 -2.2885 -2.2885 -2.2885 -0.7268 -0.7268 -0.7268 -0.7268 -0.5027 -0.5027 -0.5027 -0.5027 3.5906 3.5906 3.5906 3.5906 4.1506 4.1506 4.1506 4.1506 4.2699 4.2699 4.2699 4.2699 4.7735 4.7735 4.7735 4.7735 4.9318 4.9318 4.9318 4.9318 5.3371 5.3371 5.3371 5.3371 5.4810 5.4810 5.4810 5.4810 5.7417 5.7417 5.7417 5.7417 5.9829 5.9829 5.9829 5.9829 6.3320 6.3320 6.3320 6.3320 6.4833 6.4833 6.4833 6.4833 6.8662 6.8662 6.8662 6.8662 7.2904 7.2904 7.2904 7.2904 7.6468 7.6468 7.6468 7.6468 8.1349 8.1349 8.1349 8.1349 8.6963 8.6963 8.6963 8.6963 10.1663 10.1663 10.1663 10.1663 10.4737 10.4737 10.4737 10.4737 11.3530 11.3530 11.3530 11.3530 12.3865 12.3865 12.3865 12.3866 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 ( 8944 PWs) bands (ev): -3.7651 -3.7651 -2.6538 -2.6538 -2.6456 -2.6456 -2.3376 -2.3376 -0.8360 -0.8360 -0.7958 -0.7958 -0.6561 -0.6561 -0.2668 -0.2668 3.6483 3.6483 3.9171 3.9171 4.1142 4.1142 4.1980 4.1980 4.3078 4.3078 4.4067 4.4067 4.5633 4.5633 4.6814 4.6814 4.8116 4.8116 5.0090 5.0090 5.1104 5.1104 5.2877 5.2877 5.4362 5.4362 5.4794 5.4794 5.6561 5.6561 5.7777 5.7777 6.0118 6.0118 6.0974 6.0974 6.3032 6.3032 6.3932 6.3932 6.5627 6.5627 6.6532 6.6532 6.7600 6.7600 6.8800 6.8800 7.1426 7.1426 7.3183 7.3183 7.6111 7.6111 7.6979 7.6979 7.9657 7.9657 8.2126 8.2126 8.7490 8.7490 9.0556 9.0556 9.6379 9.6379 10.0094 10.0094 10.1577 10.1577 11.0924 11.0924 11.3788 11.3788 11.4022 11.4022 12.1184 12.1184 12.2759 12.2759 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 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 k = 0.0000 0.2500-0.5000 ( 8934 PWs) bands (ev): -3.2590 -3.2590 -3.2590 -3.2590 -2.4170 -2.4170 -2.4170 -2.4170 -0.7519 -0.7519 -0.7519 -0.7519 -0.6806 -0.6806 -0.6806 -0.6806 3.7752 3.7752 3.7752 3.7752 4.0794 4.0794 4.0794 4.0794 4.2571 4.2571 4.2571 4.2571 4.6186 4.6186 4.6186 4.6186 5.0316 5.0316 5.0316 5.0316 5.2576 5.2576 5.2576 5.2576 5.4794 5.4794 5.4794 5.4794 5.7167 5.7167 5.7167 5.7167 6.1062 6.1062 6.1062 6.1062 6.3037 6.3037 6.3037 6.3037 6.6528 6.6528 6.6528 6.6528 6.8397 6.8397 6.8397 6.8397 7.4059 7.4059 7.4059 7.4059 7.7975 7.7975 7.7975 7.7975 8.5722 8.5722 8.5722 8.5722 8.8029 8.8029 8.8029 8.8029 10.0837 10.0837 10.0837 10.0837 10.4423 10.4423 10.4423 10.4423 11.1566 11.1566 11.1566 11.1566 11.7230 11.7230 11.7230 11.7230 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 ( 8956 PWs) bands (ev): -2.8295 -2.8295 -2.8295 -2.8295 -2.8290 -2.8290 -2.8290 -2.8290 -0.8018 -0.8018 -0.8018 -0.8018 -0.7814 -0.7814 -0.7814 -0.7814 3.7358 3.7358 3.7358 3.7358 3.8655 3.8655 3.8655 3.8655 4.4628 4.4628 4.4628 4.4628 4.4843 4.4843 4.4843 4.4843 5.2007 5.2007 5.2007 5.2007 5.2769 5.2769 5.2769 5.2769 5.6725 5.6725 5.6725 5.6725 5.7015 5.7015 5.7015 5.7015 6.2334 6.2334 6.2334 6.2334 6.2838 6.2838 6.2838 6.2838 6.8205 6.8205 6.8205 6.8205 6.8613 6.8613 6.8613 6.8613 7.4589 7.4589 7.4589 7.4589 7.5593 7.5593 7.5593 7.5593 8.8182 8.8182 8.8182 8.8182 8.9260 8.9260 8.9260 8.9260 10.3462 10.3462 10.3462 10.3462 10.7307 10.7307 10.7307 10.7307 10.9433 10.9433 10.9433 10.9433 11.2494 11.2494 11.2494 11.2494 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 ( 8892 PWs) bands (ev): -3.5841 -3.5841 -2.5749 -2.5749 -2.5491 -2.5491 -2.5451 -2.5451 -0.9323 -0.9323 -0.9306 -0.9306 -0.6593 -0.6593 -0.5058 -0.5058 3.7369 3.7369 3.7543 3.7543 3.8699 3.8699 4.2367 4.2367 4.4023 4.4023 4.4218 4.4218 4.6952 4.6952 4.7114 4.7114 4.7853 4.7853 5.0307 5.0307 5.0931 5.0931 5.3050 5.3050 5.5642 5.5642 5.5725 5.5725 5.6906 5.6906 6.0200 6.0200 6.0285 6.0285 6.2525 6.2525 6.3740 6.3740 6.4072 6.4072 6.5711 6.5711 6.7390 6.7390 6.8212 6.8212 6.9065 6.9065 7.3206 7.3206 7.4549 7.4549 7.5308 7.5308 7.7068 7.7068 7.8221 7.8221 8.3683 8.3683 8.8061 8.8061 8.8284 8.8284 9.6472 9.6472 10.4798 10.4798 10.5797 10.5797 10.7894 10.7894 11.2421 11.2421 11.3936 11.3936 12.0272 12.0272 12.1737 12.1737 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 ( 8938 PWs) bands (ev): -3.1012 -3.1012 -3.1007 -3.1007 -2.4474 -2.4474 -2.4447 -2.4447 -1.0042 -1.0042 -1.0011 -1.0011 -0.7527 -0.7527 -0.7267 -0.7267 3.6094 3.6094 3.6500 3.6500 3.9321 3.9321 4.0402 4.0402 4.3914 4.3914 4.3939 4.3939 4.6543 4.6543 4.6925 4.6925 5.0909 5.0909 5.1651 5.1651 5.3705 5.3705 5.3794 5.3794 5.5374 5.5374 5.6087 5.6087 5.9061 5.9061 5.9612 5.9612 6.1489 6.1489 6.1500 6.1500 6.4002 6.4002 6.4533 6.4533 6.6941 6.6941 6.7314 6.7314 6.8483 6.8483 6.8881 6.8881 7.4104 7.4104 7.5015 7.5015 7.7245 7.7245 7.7434 7.7434 8.3115 8.3115 8.3373 8.3373 8.6954 8.6954 8.7829 8.7829 9.9661 9.9661 10.0347 10.0347 10.5706 10.5706 10.7046 10.7046 11.0677 11.0677 11.2688 11.2688 11.9092 11.9092 12.0461 12.0461 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 ( 8948 PWs) bands (ev): -2.7213 -2.7213 -2.7192 -2.7192 -2.7187 -2.7187 -2.7185 -2.7185 -1.0198 -1.0198 -1.0195 -1.0195 -1.0126 -1.0126 -0.9945 -0.9945 3.6149 3.6149 3.7154 3.7154 3.7529 3.7529 3.7602 3.7602 4.5227 4.5227 4.5592 4.5592 4.5833 4.5833 4.5879 4.5879 5.2924 5.2924 5.4123 5.4123 5.4242 5.4242 5.4549 5.4549 5.8269 5.8269 5.8511 5.8511 5.9115 5.9115 5.9146 5.9146 6.2451 6.2451 6.3990 6.3990 6.4163 6.4163 6.4302 6.4302 6.7151 6.7151 6.7185 6.7185 6.8492 6.8492 6.9072 6.9072 7.4251 7.4251 7.5166 7.5166 7.6088 7.6088 7.6434 7.6434 8.6562 8.6562 8.8136 8.8136 8.8641 8.8641 8.9487 8.9487 9.7519 9.7519 9.7936 9.7936 9.8290 9.8290 9.9210 9.9210 11.3932 11.3932 11.4798 11.4798 11.6615 11.6615 11.9848 11.9848 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 ( 9008 PWs) bands (ev): -2.5837 -2.5837 -2.5798 -2.5798 -2.5798 -2.5798 -2.5798 -2.5798 -1.2596 -1.2596 -1.2596 -1.2596 -1.2596 -1.2596 -1.2354 -1.2354 3.5423 3.5423 3.6845 3.6845 3.6845 3.6845 3.6845 3.6845 4.5701 4.5701 4.6429 4.6429 4.6429 4.6429 4.6429 4.6429 5.6280 5.6280 5.6280 5.6280 5.6280 5.6280 5.6708 5.6708 5.8491 5.8491 6.1749 6.1749 6.1749 6.1749 6.1749 6.1749 6.1775 6.1775 6.1775 6.1775 6.1775 6.1775 6.3317 6.3317 6.5823 6.5823 6.6789 6.6789 6.6789 6.6789 6.6789 6.6789 8.1201 8.1201 8.1201 8.1201 8.1201 8.1201 8.5540 8.5540 8.5540 8.5540 8.5540 8.5540 8.6634 8.6634 8.7600 8.7600 9.2084 9.2084 9.2487 9.2487 9.2487 9.2487 9.2487 9.2487 11.4040 11.4041 11.4041 11.4041 11.4041 11.4041 12.0662 12.0662 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 0.0987 0.0987 0.0056 0.0056 0.0056 0.0056 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 8934 PWs) bands (ev): -3.2600 -3.2600 -3.2598 -3.2598 -2.4129 -2.4129 -2.4104 -2.4104 -0.8737 -0.8737 -0.8666 -0.8666 -0.5738 -0.5738 -0.5373 -0.5373 3.5487 3.5487 3.5718 3.5718 4.0895 4.0895 4.2010 4.2010 4.3040 4.3040 4.4295 4.4295 4.6846 4.6846 4.6938 4.6938 5.0899 5.0899 5.1193 5.1193 5.2473 5.2473 5.2905 5.2905 5.4297 5.4297 5.4909 5.4909 5.6691 5.6691 5.8169 5.8169 5.9303 5.9303 5.9502 5.9502 6.3810 6.3810 6.3997 6.3997 6.6231 6.6231 6.6598 6.6598 6.8475 6.8475 6.8635 6.8635 7.4674 7.4674 7.5058 7.5058 7.7178 7.7178 7.8133 7.8133 8.2419 8.2419 8.2833 8.2833 8.7113 8.7113 8.7733 8.7733 10.0132 10.0132 10.2496 10.2496 10.6866 10.6866 10.7885 10.7885 11.1591 11.1591 11.4784 11.4784 11.9636 11.9636 12.2065 12.2065 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 9.1783 ev ! total energy = -349.97297746 Ry Harris-Foulkes estimate = -349.97297729 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -0.34259549 Ry hartree contribution = 56.04849431 Ry xc contribution = -117.22781773 Ry ewald contribution = -288.45090566 Ry smearing contrib. (-TS) = -0.00015288 Ry convergence has been achieved in 11 iterations Writing output data file Bi2Pt.save init_run : 3.33s CPU 3.56s WALL ( 1 calls) electrons : 62.74s CPU 63.95s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.18s WALL ( 1 calls) potinit : 0.17s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 51.40s CPU 52.19s WALL ( 12 calls) sum_band : 8.01s CPU 8.10s WALL ( 12 calls) v_of_rho : 0.26s CPU 0.28s WALL ( 12 calls) v_h : 0.03s CPU 0.03s WALL ( 12 calls) v_xc : 0.23s CPU 0.24s WALL ( 12 calls) newd : 2.91s CPU 2.91s WALL ( 12 calls) mix_rho : 0.20s CPU 0.21s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.08s WALL ( 275 calls) cegterg : 50.01s CPU 50.78s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.46s WALL ( 132 calls) addusdens : 1.21s CPU 1.21s WALL ( 12 calls) Called by *egterg: h_psi : 31.34s CPU 31.85s WALL ( 545 calls) s_psi : 2.54s CPU 2.54s WALL ( 545 calls) g_psi : 0.04s CPU 0.04s WALL ( 402 calls) cdiaghg : 12.53s CPU 12.41s WALL ( 523 calls) cegterg:over : 2.08s CPU 1.98s WALL ( 402 calls) cegterg:upda : 0.80s CPU 0.95s WALL ( 402 calls) cegterg:last : 0.38s CPU 0.43s WALL ( 132 calls) Called by h_psi: h_psi:vloc : 27.10s CPU 27.40s WALL ( 545 calls) h_psi:vnl : 4.21s CPU 4.40s WALL ( 545 calls) add_vuspsi : 2.08s CPU 2.30s WALL ( 545 calls) General routines calbec : 2.87s CPU 2.83s WALL ( 677 calls) fft : 0.71s CPU 0.76s WALL ( 366 calls) ffts : 0.05s CPU 0.04s WALL ( 96 calls) fftw : 31.44s CPU 30.68s WALL ( 165200 calls) interpolate : 0.21s CPU 0.21s WALL ( 96 calls) Parallel routines fft_scatter : 28.91s CPU 23.82s WALL ( 165662 calls) PWSCF : 1m11.11s CPU 1m15.03s WALL This run was terminated on: 2: 1: 3 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=