Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:28:29 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 61 23 6 2833 651 100 Max 62 24 7 2838 676 109 Sum 1969 745 211 90753 21199 3329 bravais-lattice index = 14 lattice parameter (alat) = 8.1542 a.u. unit-cell volume = 597.3943 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 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)= 8.154168 celldm(2)= 1.000000 celldm(3)= 1.272306 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.272306 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.785974 ) 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 (12 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6361530 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6361530 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6361530 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6361530 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6361530 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6361530 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6361530 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6361530 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6361530 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6361530 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6361530 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6361530 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1571949), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3143898), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1571949), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3143898), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1571949), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3143898), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1571949), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3143898), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1571949), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3143898), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1571949), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3143898), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1571949), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3143898), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1571949), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3143898), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 90753 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 21199 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 178, 38) NL pseudopotentials 0.14 Mb ( 89, 100) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2835) G-vector shells 0.01 Mb ( 1317) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 178, 152) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 0.12 Mb ( 100, 2, 38) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 29.99793, renormalised to 30.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 40.0 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 4.6 total cpu time spent up to now is 8.2 secs total energy = -152.69424512 Ry Harris-Foulkes estimate = -152.71235524 Ry estimated scf accuracy < 0.08069442 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9.8 secs total energy = -152.68536956 Ry Harris-Foulkes estimate = -152.69622361 Ry estimated scf accuracy < 0.03050806 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 1.2 total cpu time spent up to now is 11.4 secs total energy = -152.68734734 Ry Harris-Foulkes estimate = -152.68764206 Ry estimated scf accuracy < 0.00160344 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-06, avg # of iterations = 4.8 total cpu time spent up to now is 14.7 secs total energy = -152.68833235 Ry Harris-Foulkes estimate = -152.68849431 Ry estimated scf accuracy < 0.00062416 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 1.2 total cpu time spent up to now is 16.3 secs total energy = -152.68826052 Ry Harris-Foulkes estimate = -152.68835528 Ry estimated scf accuracy < 0.00028174 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.39E-07, avg # of iterations = 2.0 total cpu time spent up to now is 18.2 secs total energy = -152.68830135 Ry Harris-Foulkes estimate = -152.68829899 Ry estimated scf accuracy < 0.00000394 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 4.2 total cpu time spent up to now is 21.4 secs total energy = -152.68830674 Ry Harris-Foulkes estimate = -152.68830840 Ry estimated scf accuracy < 0.00000766 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.0 total cpu time spent up to now is 23.2 secs total energy = -152.68830830 Ry Harris-Foulkes estimate = -152.68830741 Ry estimated scf accuracy < 0.00000292 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.72E-09, avg # of iterations = 1.0 total cpu time spent up to now is 24.8 secs total energy = -152.68830670 Ry Harris-Foulkes estimate = -152.68830844 Ry estimated scf accuracy < 0.00000465 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.72E-09, avg # of iterations = 1.1 total cpu time spent up to now is 26.4 secs total energy = -152.68830684 Ry Harris-Foulkes estimate = -152.68830693 Ry estimated scf accuracy < 0.00000069 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 3.0 total cpu time spent up to now is 28.5 secs total energy = -152.68830699 Ry Harris-Foulkes estimate = -152.68830695 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.96E-10, avg # of iterations = 2.8 total cpu time spent up to now is 30.4 secs total energy = -152.68830697 Ry Harris-Foulkes estimate = -152.68830701 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.35E-10, avg # of iterations = 2.1 total cpu time spent up to now is 32.2 secs total energy = -152.68830699 Ry Harris-Foulkes estimate = -152.68830699 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-11, avg # of iterations = 3.8 total cpu time spent up to now is 34.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2667 PWs) bands (ev): -2.2122 -2.2122 0.9717 0.9717 4.6417 4.6417 5.4697 5.4697 5.4892 5.4892 5.6827 5.6827 6.8263 6.8263 7.1343 7.1343 7.7975 7.7975 8.5426 8.5426 9.1402 9.1402 9.6935 9.6935 9.9294 9.9294 12.2109 12.2109 12.2472 12.2472 13.1038 13.1038 13.3461 13.3461 14.2189 14.2189 14.2617 14.2617 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 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 0.1572 ( 2649 PWs) bands (ev): -2.0193 -2.0193 0.4065 0.4065 5.2666 5.2666 5.7270 5.7270 5.7932 5.7932 5.8288 5.8288 6.8683 6.8683 7.2913 7.2913 7.7076 7.7076 7.8977 7.8977 8.7837 8.7837 9.2086 9.2086 10.5648 10.5648 11.0250 11.0250 12.1505 12.1505 12.8189 12.8189 13.9077 13.9077 14.4879 14.4879 14.8570 14.8570 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 0.9707 0.9707 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 0.3144 ( 2649 PWs) bands (ev): -1.4591 -1.4591 -0.5937 -0.5937 6.0339 6.0339 6.2228 6.2228 6.5032 6.5032 6.6115 6.6115 6.6936 6.6936 6.9127 6.9127 7.7721 7.7721 7.8243 7.8243 8.3006 8.3006 8.4144 8.4144 9.6243 9.6243 9.9077 9.9077 12.4209 12.4209 13.3450 13.3450 13.8014 13.8014 14.5296 14.5296 15.8663 15.8664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2659 PWs) bands (ev): -2.0025 -2.0025 0.8121 0.8121 4.9130 4.9130 5.4138 5.4138 5.5981 5.5981 5.9456 5.9456 6.7033 6.7033 7.0586 7.0586 7.6083 7.6083 8.4427 8.4427 8.9725 8.9725 9.3762 9.3762 9.7403 9.7403 10.9037 10.9037 12.0293 12.0293 12.5964 12.5964 13.6473 13.6473 14.5515 14.5515 14.9995 14.9995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1572 ( 2667 PWs) bands (ev): -1.8182 -1.8182 0.3745 0.3745 5.1282 5.1282 5.7212 5.7212 5.7689 5.7689 6.3542 6.3542 6.7236 6.7236 7.1877 7.1877 7.3933 7.3933 7.9752 7.9752 8.7347 8.7347 9.0908 9.0908 10.1060 10.1060 10.9942 10.9942 11.3786 11.3786 12.5411 12.5411 13.3453 13.3453 14.5171 14.5171 15.1794 15.1794 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3144 ( 2651 PWs) bands (ev): -1.2877 -1.2877 -0.4900 -0.4900 5.6372 5.6372 6.1817 6.1817 6.2944 6.2944 6.5236 6.5236 6.7685 6.7685 6.9637 6.9637 7.7250 7.7250 7.9171 7.9171 8.2822 8.2822 8.3692 8.3692 9.8499 9.8499 10.2363 10.2363 11.7603 11.7603 12.4101 12.4101 13.1795 13.1795 13.8305 13.8305 15.4803 15.4803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2650 PWs) bands (ev): -1.4185 -1.4185 0.4581 0.4581 4.9410 4.9410 5.6009 5.6009 5.7525 5.7525 6.2420 6.2420 6.7308 6.7308 7.1336 7.1336 7.1984 7.1984 8.2019 8.2019 8.4858 8.4858 9.2226 9.2226 9.5502 9.5502 9.8899 9.8899 11.1619 11.1619 11.3704 11.3704 13.4965 13.4965 14.8184 14.8184 15.0435 15.0435 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1572 ( 2644 PWs) bands (ev): -1.2642 -1.2642 0.2537 0.2537 5.1030 5.1030 5.4246 5.4246 5.8416 5.8416 6.2299 6.2299 6.9218 6.9218 7.0890 7.0890 7.5513 7.5513 8.0481 8.0481 8.5287 8.5287 8.8081 8.8081 9.4433 9.4433 10.4305 10.4305 10.8041 10.8041 11.1356 11.1356 13.4217 13.4217 14.3790 14.3790 14.6118 14.6118 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 0.0097 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3144 ( 2646 PWs) bands (ev): -0.8379 -0.8379 -0.2593 -0.2593 5.1929 5.1929 5.4069 5.4069 6.2242 6.2242 6.5183 6.5183 6.7685 6.7685 7.1520 7.1520 7.7216 7.7216 7.9364 7.9364 8.3249 8.3249 8.3445 8.3445 9.5394 9.5394 9.9576 9.9576 11.1071 11.1071 11.7761 11.7761 12.4298 12.4298 13.2253 13.2253 15.0282 15.0282 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 0.0737 0.0737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2634 PWs) bands (ev): -0.6395 -0.6395 0.0173 0.0173 4.0847 4.0847 5.6922 5.6922 5.9169 5.9169 6.4240 6.4240 7.2160 7.2160 7.3556 7.3556 7.8783 7.8783 8.0412 8.0412 8.5310 8.5310 8.8696 8.8696 9.2078 9.2078 9.5920 9.5920 9.6381 9.6381 10.2276 10.2276 13.3137 13.3137 14.9910 14.9910 15.1944 15.1945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1572 ( 2653 PWs) bands (ev): -0.5516 -0.5516 -0.0104 -0.0104 4.2464 4.2464 5.8262 5.8262 5.8988 5.8988 6.0927 6.0927 7.0629 7.0629 7.3185 7.3185 7.8026 7.8026 8.2773 8.2773 8.3838 8.3838 8.5582 8.5582 9.1632 9.1632 9.3127 9.3127 10.1835 10.1835 10.7087 10.7087 13.5362 13.5362 13.6912 13.6912 14.5897 14.5897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3144 ( 2644 PWs) bands (ev): -0.3386 -0.3386 -0.1255 -0.1255 4.6295 4.6295 5.1764 5.1764 6.2166 6.2166 6.5261 6.5261 6.8026 6.8026 7.2060 7.2060 7.6113 7.6113 7.8334 7.8334 8.3809 8.3809 8.4654 8.4654 8.8814 8.8814 8.9693 8.9693 11.1039 11.1039 11.7601 11.7601 12.3603 12.3603 13.0157 13.0157 14.9439 14.9439 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 0.0912 0.0912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2657 PWs) bands (ev): -1.6047 -1.6047 0.5666 0.5666 5.1618 5.1618 5.4033 5.4033 5.6852 5.6852 6.3941 6.3941 6.5759 6.5759 6.9477 6.9477 7.2535 7.2535 8.2573 8.2573 8.5056 8.5056 9.2286 9.2286 9.5971 9.5971 10.1454 10.1454 11.5485 11.5485 12.5291 12.5291 13.0518 13.0518 13.8333 13.8333 15.6990 15.6990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1572 ( 2654 PWs) bands (ev): -1.4396 -1.4396 0.3003 0.3003 5.2380 5.2380 5.4454 5.4454 5.8047 5.8047 6.4630 6.4630 6.6826 6.6826 7.0192 7.0192 7.4571 7.4571 8.0337 8.0337 8.5883 8.5883 8.8843 8.8843 9.5379 9.5379 10.4591 10.4591 11.3200 11.3200 11.9459 11.9459 12.3797 12.3797 14.5078 14.5078 15.6288 15.6288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3144 ( 2644 PWs) bands (ev): -0.9760 -0.9760 -0.3217 -0.3217 5.3272 5.3272 5.6620 5.6620 6.2141 6.2141 6.5212 6.5212 6.6518 6.6518 7.1491 7.1491 7.7377 7.7377 7.9559 7.9559 8.3021 8.3021 8.3463 8.3463 9.9174 9.9174 10.1174 10.1174 11.0373 11.0373 11.4044 11.4044 12.4890 12.4890 13.9124 13.9124 15.6606 15.6606 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 0.9305 0.9305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2648 PWs) bands (ev): -0.9184 -0.9184 0.2284 0.2284 4.4245 4.4245 5.6241 5.6241 5.9241 5.9241 6.3261 6.3261 6.7996 6.7996 7.2041 7.2041 7.3813 7.3813 8.0112 8.0112 8.5777 8.5777 9.1307 9.1307 9.2180 9.2180 9.7528 9.7528 10.4948 10.4948 11.3871 11.3871 12.9212 12.9212 13.3379 13.3379 15.0565 15.0565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1572 ( 2644 PWs) bands (ev): -0.8011 -0.8011 0.1376 0.1376 4.6221 4.6221 5.6251 5.6251 5.8305 5.8305 6.2215 6.2215 6.6817 6.6817 7.1925 7.1925 7.6756 7.6756 8.1815 8.1815 8.4676 8.4676 8.7069 8.7069 9.2929 9.2929 9.8536 9.8536 10.1473 10.1473 11.5137 11.5137 12.1148 12.1148 13.9604 13.9604 15.6335 15.6335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3144 ( 2644 PWs) bands (ev): -0.4954 -0.4954 -0.1294 -0.1294 4.9652 4.9652 5.2493 5.2493 6.1474 6.1474 6.4443 6.4443 6.6607 6.6607 7.2088 7.2088 7.6515 7.6515 7.8807 7.8807 8.3002 8.3002 8.4259 8.4259 9.1671 9.1671 9.4468 9.4468 10.3015 10.3015 11.0322 11.0322 12.7829 12.7829 14.4058 14.4058 15.4404 15.4404 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 0.9512 0.9512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2646 PWs) bands (ev): -0.2853 -0.2853 -0.1637 -0.1637 3.8924 3.8924 5.5985 5.5985 5.8250 5.8250 6.5476 6.5476 6.8109 6.8109 7.4897 7.4897 7.7364 7.7364 8.4389 8.4389 8.7529 8.7529 8.8305 8.8305 9.1831 9.1831 9.4404 9.4404 9.7097 9.7097 10.5860 10.5860 12.7419 12.7419 13.3174 13.3174 14.9155 14.9155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1572 ( 2644 PWs) bands (ev): -0.2471 -0.2471 -0.1408 -0.1408 4.1100 4.1100 5.6452 5.6452 5.9270 5.9270 6.3216 6.3216 6.7856 6.7856 7.3538 7.3538 7.6827 7.6827 8.1830 8.1830 8.4540 8.4540 8.7559 8.7559 9.1002 9.1002 9.3350 9.3350 9.7291 9.7291 11.5523 11.5523 11.9969 11.9969 13.5052 13.5052 15.7736 15.7736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3144 ( 2648 PWs) bands (ev): -0.1717 -0.1717 -0.1156 -0.1156 4.6527 4.6527 5.3070 5.3070 6.1547 6.1547 6.3452 6.3452 6.7497 6.7497 7.1787 7.1787 7.5013 7.5013 7.7453 7.7453 8.2047 8.2047 8.5330 8.5330 8.9005 8.9005 8.9863 8.9863 10.1784 10.1784 10.9375 10.9375 13.1693 13.1693 14.4933 14.4933 15.2932 15.2932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2646 PWs) bands (ev): -0.3412 -0.3412 0.0099 0.0099 3.8675 3.8675 5.5172 5.5172 5.6563 5.6563 6.4115 6.4115 6.7419 6.7419 7.4328 7.4328 7.5247 7.5247 8.5719 8.5719 8.6932 8.6932 9.1173 9.1173 9.2025 9.2025 9.7016 9.7016 10.3499 10.3499 11.4277 11.4277 11.7473 11.7473 11.8881 11.8881 14.5689 14.5689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1572 ( 2645 PWs) bands (ev): -0.2885 -0.2885 -0.0002 -0.0002 4.1633 4.1633 5.5457 5.5457 5.6827 5.6827 6.5058 6.5058 6.6582 6.6582 7.2315 7.2315 7.5617 7.5617 8.1634 8.1634 8.5197 8.5197 8.9026 8.9026 9.2088 9.2088 9.5807 9.5807 9.8565 9.8565 10.6771 10.6771 12.3743 12.3743 13.3923 13.3923 15.3049 15.3049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3144 ( 2653 PWs) bands (ev): -0.1707 -0.1707 -0.0479 -0.0479 4.9093 4.9093 5.4578 5.4578 5.8192 5.8192 6.3460 6.3460 6.6908 6.6908 7.0851 7.0851 7.4147 7.4147 7.6402 7.6402 8.0974 8.0974 8.4942 8.4942 9.1459 9.1459 9.2483 9.2483 9.7402 9.7402 10.0960 10.0960 14.1021 14.1021 15.0651 15.0651 16.2075 16.2075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0726 ev ! total energy = -152.68830701 Ry Harris-Foulkes estimate = -152.68830700 Ry estimated scf accuracy < 3.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 0.66641602 Ry hartree contribution = 24.67490252 Ry xc contribution = -53.13117702 Ry ewald contribution = -124.89831981 Ry smearing contrib. (-TS) = -0.00012873 Ry convergence has been achieved in 14 iterations Writing output data file BiPt.save init_run : 1.19s CPU 1.50s WALL ( 1 calls) electrons : 31.61s CPU 32.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.87s WALL ( 1 calls) potinit : 0.07s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 25.36s CPU 25.72s WALL ( 15 calls) sum_band : 4.58s CPU 4.65s WALL ( 15 calls) v_of_rho : 0.14s CPU 0.16s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.12s CPU 0.14s WALL ( 15 calls) newd : 1.38s CPU 1.40s WALL ( 15 calls) mix_rho : 0.09s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 744 calls) cegterg : 24.53s CPU 24.77s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.25s WALL ( 360 calls) addusdens : 0.61s CPU 0.61s WALL ( 15 calls) Called by *egterg: h_psi : 18.18s CPU 18.92s WALL ( 1297 calls) s_psi : 1.04s CPU 1.04s WALL ( 1297 calls) g_psi : 0.01s CPU 0.03s WALL ( 913 calls) cdiaghg : 4.12s CPU 3.56s WALL ( 1249 calls) cegterg:over : 0.69s CPU 0.68s WALL ( 913 calls) cegterg:upda : 0.04s CPU 0.27s WALL ( 913 calls) cegterg:last : 0.07s CPU 0.18s WALL ( 402 calls) Called by h_psi: h_psi:vloc : 16.91s CPU 17.39s WALL ( 1297 calls) h_psi:vnl : 1.26s CPU 1.51s WALL ( 1297 calls) add_vuspsi : 0.63s CPU 0.79s WALL ( 1297 calls) General routines calbec : 0.83s CPU 0.92s WALL ( 1657 calls) fft : 0.34s CPU 0.37s WALL ( 459 calls) ffts : 0.03s CPU 0.03s WALL ( 120 calls) fftw : 19.56s CPU 19.37s WALL ( 176368 calls) interpolate : 0.12s CPU 0.12s WALL ( 120 calls) Parallel routines fft_scatter : 16.55s CPU 13.34s WALL ( 176947 calls) PWSCF : 34.82s CPU 36.51s WALL This run was terminated on: 14:29: 5 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=