Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:25:43 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 47 28 8 2025 948 147 Max 48 29 11 2031 967 152 Sum 1507 913 265 64919 30555 4803 bravais-lattice index = 14 lattice parameter (alat) = 7.7278 a.u. unit-cell volume = 553.5858 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 7.727845 celldm(2)= 1.000000 celldm(3)= 1.385093 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 1.385093 ) 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 0.721973 ) 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 Rh read from file: /home/autes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) Rh 17.00 102.90550 Rh( 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 ) ( 0.6925466 ) 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 ) ( 0.6925466 ) 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 ) ( 0.6925466 ) 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 ) ( 0.6925466 ) 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 ) ( 0.6925466 ) 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 ) ( 0.6925466 ) 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 ) ( 0.6925466 ) 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 ) ( 0.6925466 ) 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 ) ( 0.6925466 ) 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 ) ( 0.6925466 ) 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 ) ( 0.6925466 ) 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 ) ( 0.6925466 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1804933), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3609865), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1804933), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3609865), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1804933), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3609865), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1804933), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3609865), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1804933), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3609865), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1804933), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3609865), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1804933), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3609865), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 64919 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 30555 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 250, 52) NL pseudopotentials 0.19 Mb ( 125, 100) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2029) G-vector shells 0.01 Mb ( 947) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 250, 208) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 0.16 Mb ( 100, 2, 52) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 43.99729, renormalised to 44.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 40.0 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 7.1 secs total energy = -474.88944729 Ry Harris-Foulkes estimate = -475.60998992 Ry estimated scf accuracy < 1.56089406 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 2.0 total cpu time spent up to now is 11.5 secs total energy = -475.25956892 Ry Harris-Foulkes estimate = -475.38048541 Ry estimated scf accuracy < 0.37503851 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.52E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.2 secs total energy = -475.29887631 Ry Harris-Foulkes estimate = -475.31102326 Ry estimated scf accuracy < 0.02262641 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.14E-05, avg # of iterations = 2.2 total cpu time spent up to now is 19.7 secs total energy = -475.30300708 Ry Harris-Foulkes estimate = -475.30383674 Ry estimated scf accuracy < 0.00165329 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.76E-06, avg # of iterations = 3.8 total cpu time spent up to now is 23.4 secs total energy = -475.30321536 Ry Harris-Foulkes estimate = -475.30323942 Ry estimated scf accuracy < 0.00023939 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.44E-07, avg # of iterations = 2.0 total cpu time spent up to now is 26.3 secs total energy = -475.30322115 Ry Harris-Foulkes estimate = -475.30324405 Ry estimated scf accuracy < 0.00005509 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.1 total cpu time spent up to now is 29.2 secs total energy = -475.30323362 Ry Harris-Foulkes estimate = -475.30323613 Ry estimated scf accuracy < 0.00000727 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 2.7 total cpu time spent up to now is 32.3 secs total energy = -475.30323540 Ry Harris-Foulkes estimate = -475.30323535 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.25E-10, avg # of iterations = 2.7 total cpu time spent up to now is 35.7 secs total energy = -475.30323533 Ry Harris-Foulkes estimate = -475.30323542 Ry estimated scf accuracy < 0.00000030 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 38.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3787 PWs) bands (ev): -65.0765 -65.0765 -65.0566 -65.0566 -35.7334 -35.7334 -35.6779 -35.6779 -31.9262 -31.9262 -31.8041 -31.8041 -31.7770 -31.7770 -31.7614 -31.7614 -0.1116 -0.1116 2.7984 2.7984 6.9208 6.9208 8.3912 8.3912 8.7502 8.7502 9.1597 9.1597 10.1831 10.1831 10.2324 10.2324 10.7899 10.7899 11.0257 11.0257 11.8794 11.8794 12.0417 12.0417 12.7197 12.7197 14.2845 14.2845 15.1355 15.1355 16.4240 16.4240 16.7249 16.7249 16.9362 16.9362 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 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 0.1805 ( 3787 PWs) bands (ev): -65.0736 -65.0736 -65.0594 -65.0594 -35.7249 -35.7249 -35.6857 -35.6857 -31.9029 -31.9029 -31.8002 -31.8002 -31.7863 -31.7863 -31.7810 -31.7810 0.1663 0.1663 2.0829 2.0829 7.8103 7.8103 8.7709 8.7709 8.9879 8.9879 9.4371 9.4371 10.2650 10.2650 10.2955 10.2955 10.4101 10.4101 10.5024 10.5024 11.4411 11.4411 11.5749 11.5749 13.3532 13.3532 13.3886 13.3886 15.2729 15.2730 15.8619 15.8619 16.6021 16.6021 17.2975 17.2975 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 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 0.0000-0.3610 ( 3806 PWs) bands (ev): -65.0666 -65.0666 -65.0666 -65.0666 -35.7050 -35.7050 -35.7050 -35.7050 -31.8454 -31.8454 -31.8454 -31.8454 -31.7906 -31.7906 -31.7906 -31.7906 0.9591 0.9591 0.9591 0.9591 9.0267 9.0267 9.0267 9.0267 9.6308 9.6308 9.6308 9.6308 9.7176 9.7176 9.7176 9.7176 10.8805 10.8805 10.8805 10.8805 10.8895 10.8895 10.8895 10.8895 12.6428 12.6428 12.6428 12.6428 15.7518 15.7518 15.7518 15.7518 17.0538 17.0538 17.0538 17.0538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3812 PWs) bands (ev): -65.0765 -65.0765 -65.0564 -65.0564 -35.7335 -35.7335 -35.6786 -35.6786 -31.9260 -31.9260 -31.8060 -31.8060 -31.7780 -31.7780 -31.7617 -31.7617 0.1892 0.1892 2.6748 2.6748 7.2918 7.2918 8.5793 8.5793 8.9329 8.9329 9.0496 9.0496 9.7900 9.7900 10.0870 10.0870 10.4462 10.4462 11.0300 11.0300 11.8170 11.8170 11.9957 11.9957 12.3455 12.3455 13.6295 13.6295 14.1676 14.1676 15.3330 15.3330 16.3612 16.3612 17.5882 17.5882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1805 ( 3805 PWs) bands (ev): -65.0736 -65.0736 -65.0593 -65.0593 -35.7251 -35.7251 -35.6863 -35.6863 -31.9027 -31.9027 -31.8019 -31.8019 -31.7866 -31.7866 -31.7820 -31.7820 0.4478 0.4478 2.1317 2.1317 7.6738 7.6738 8.8486 8.8486 9.2880 9.2880 9.4430 9.4430 9.5568 9.5568 10.0699 10.0699 10.3784 10.3784 10.7464 10.7464 11.3976 11.3976 11.5218 11.5218 13.0656 13.0656 13.4709 13.4709 14.2871 14.2871 14.9833 14.9833 15.9938 15.9938 17.0792 17.0792 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3610 ( 3792 PWs) bands (ev): -65.0664 -65.0664 -65.0664 -65.0664 -35.7054 -35.7054 -35.7054 -35.7054 -31.8454 -31.8454 -31.8454 -31.8454 -31.7920 -31.7920 -31.7920 -31.7920 1.1701 1.1701 1.1701 1.1701 8.4741 8.4741 8.4741 8.4741 9.4739 9.4739 9.4739 9.4739 9.9935 9.9935 9.9935 9.9935 10.8060 10.8060 10.8060 10.8060 10.9472 10.9472 10.9472 10.9472 13.0838 13.0838 13.0838 13.0838 14.7649 14.7649 14.7649 14.7649 16.0466 16.0466 16.0466 16.0466 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 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3814 PWs) bands (ev): -65.0763 -65.0763 -65.0561 -65.0561 -35.7338 -35.7338 -35.6800 -35.6800 -31.9255 -31.9255 -31.8096 -31.8096 -31.7799 -31.7799 -31.7623 -31.7623 0.9815 0.9815 2.3739 2.3739 7.7088 7.7088 8.3719 8.3719 8.8598 8.8598 9.2765 9.2765 9.4691 9.4691 10.0599 10.0599 10.2783 10.2783 11.2194 11.2194 11.4614 11.4614 11.8348 11.8348 11.9972 11.9972 12.3311 12.3311 13.2758 13.2758 13.7785 13.7785 16.0086 16.0086 17.7906 17.7906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1805 ( 3823 PWs) bands (ev): -65.0734 -65.0734 -65.0591 -65.0591 -35.7256 -35.7256 -35.6875 -35.6875 -31.9024 -31.9024 -31.8054 -31.8054 -31.7869 -31.7869 -31.7842 -31.7842 1.1698 1.1698 2.1596 2.1596 7.5829 7.5829 8.0950 8.0950 8.9567 8.9567 9.4285 9.4285 9.8125 9.8125 10.2706 10.2706 10.3954 10.3954 10.9882 10.9882 11.2830 11.2830 11.4388 11.4388 12.0400 12.0400 12.7696 12.7696 13.4567 13.4567 13.8058 13.8058 16.0376 16.0376 17.0548 17.0548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3610 ( 3820 PWs) bands (ev): -65.0662 -65.0662 -65.0662 -65.0662 -35.7062 -35.7062 -35.7062 -35.7062 -31.8455 -31.8455 -31.8455 -31.8455 -31.7947 -31.7947 -31.7947 -31.7947 1.6496 1.6496 1.6496 1.6496 7.6779 7.6779 7.6779 7.6779 9.4266 9.4266 9.4266 9.4266 10.0645 10.0645 10.0645 10.0645 10.7634 10.7634 10.7634 10.7634 11.1019 11.1019 11.1019 11.1019 12.3278 12.3278 12.3278 12.3278 14.5318 14.5318 14.5318 14.5318 15.3585 15.3585 15.3585 15.3585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3830 PWs) bands (ev): -65.0763 -65.0763 -65.0560 -65.0560 -35.7339 -35.7339 -35.6807 -35.6807 -31.9253 -31.9253 -31.8115 -31.8115 -31.7809 -31.7809 -31.7625 -31.7625 1.7936 1.7936 1.9166 1.9166 6.9286 6.9286 8.6360 8.6360 9.1330 9.1330 9.2982 9.2982 9.3993 9.3993 10.7375 10.7375 10.8843 10.8843 11.1614 11.1614 11.3127 11.3127 11.4867 11.4867 11.7794 11.7794 11.9696 11.9696 12.0234 12.0234 13.0738 13.0738 15.7624 15.7624 17.9861 17.9862 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1805 ( 3820 PWs) bands (ev): -65.0733 -65.0733 -65.0590 -65.0590 -35.7258 -35.7258 -35.6881 -35.6881 -31.9023 -31.9023 -31.8071 -31.8071 -31.7871 -31.7871 -31.7852 -31.7852 1.8453 1.8453 1.9382 1.9382 6.9939 6.9939 8.1641 8.1641 8.9163 8.9163 9.3884 9.3884 9.8410 9.8410 10.5016 10.5016 10.7102 10.7102 11.0096 11.0096 11.2512 11.2512 11.3897 11.3897 11.6908 11.6908 11.8001 11.8001 12.9073 12.9073 13.9311 13.9311 15.9759 15.9759 16.7312 16.7312 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 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3610 ( 3824 PWs) bands (ev): -65.0661 -65.0661 -65.0661 -65.0661 -35.7066 -35.7066 -35.7066 -35.7066 -31.8456 -31.8456 -31.8456 -31.8456 -31.7960 -31.7960 -31.7960 -31.7960 1.9292 1.9292 1.9292 1.9292 7.3385 7.3385 7.3385 7.3385 9.3922 9.3922 9.3922 9.3922 9.9881 9.9881 9.9881 9.9881 10.9177 10.9177 10.9177 10.9177 11.2269 11.2269 11.2269 11.2269 11.5375 11.5375 11.5375 11.5375 14.3496 14.3496 14.3496 14.3496 15.6401 15.6401 15.6401 15.6401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3823 PWs) bands (ev): -65.0764 -65.0764 -65.0562 -65.0562 -35.7337 -35.7337 -35.6797 -35.6797 -31.9256 -31.9256 -31.8087 -31.8087 -31.7794 -31.7794 -31.7622 -31.7622 0.7382 0.7382 2.4783 2.4783 7.8919 7.8919 8.4129 8.4129 8.8387 8.8387 9.0565 9.0565 9.6059 9.6059 9.9868 9.9868 10.0467 10.0467 11.2199 11.2199 11.4401 11.4401 11.8536 11.8536 11.9884 11.9884 12.6666 12.6666 13.7080 13.7080 15.1327 15.1327 15.5669 15.5669 16.4784 16.4784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1805 ( 3813 PWs) bands (ev): -65.0734 -65.0734 -65.0591 -65.0591 -35.7255 -35.7255 -35.6872 -35.6872 -31.9025 -31.9025 -31.8045 -31.8045 -31.7869 -31.7869 -31.7837 -31.7837 0.9522 0.9522 2.1741 2.1741 7.7278 7.7278 8.3498 8.3498 8.9955 8.9955 9.3943 9.3943 9.5209 9.5209 10.1967 10.1967 10.4391 10.4391 10.9755 10.9755 11.3158 11.3158 11.4554 11.4554 12.2399 12.2399 12.9579 12.9579 13.7673 13.7673 14.3320 14.3320 15.0020 15.0020 17.2137 17.2137 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 0.7488 0.7488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3610 ( 3806 PWs) bands (ev): -65.0663 -65.0663 -65.0663 -65.0663 -35.7061 -35.7061 -35.7059 -35.7059 -31.8455 -31.8455 -31.8455 -31.8455 -31.7942 -31.7942 -31.7938 -31.7938 1.5152 1.5152 1.5214 1.5214 7.9045 7.9045 7.9507 7.9507 9.3369 9.3369 9.3397 9.3397 10.0556 10.0556 10.1259 10.1259 10.7550 10.7550 10.7911 10.7911 11.0581 11.0581 11.0765 11.0765 12.9501 12.9501 13.1209 13.1209 13.4194 13.4194 13.5746 13.5746 15.6651 15.6652 16.1951 16.1951 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 0.8411 0.8411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3813 PWs) bands (ev): -65.0762 -65.0762 -65.0560 -65.0560 -35.7339 -35.7339 -35.6807 -35.6807 -31.9253 -31.9253 -31.8114 -31.8114 -31.7809 -31.7809 -31.7626 -31.7626 1.5655 1.5655 2.1733 2.1733 7.2789 7.2789 8.2549 8.2549 8.8056 8.8056 9.2055 9.2055 9.5971 9.5971 10.2210 10.2210 10.6805 10.6805 11.0222 11.0222 11.6044 11.6044 11.7378 11.7378 11.8288 11.8288 12.0159 12.0159 12.7094 12.7094 13.9350 13.9350 15.1663 15.1663 15.8013 15.8013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1805 ( 3817 PWs) bands (ev): -65.0733 -65.0733 -65.0590 -65.0590 -35.7258 -35.7258 -35.6881 -35.6881 -31.9022 -31.9022 -31.8070 -31.8070 -31.7872 -31.7872 -31.7853 -31.7853 1.6732 1.6732 2.1099 2.1099 7.3568 7.3568 8.0138 8.0138 8.8517 8.8517 9.2066 9.2066 9.6410 9.6410 10.3781 10.3781 10.6946 10.6946 11.0176 11.0176 11.2622 11.2622 11.5414 11.5414 11.7604 11.7604 12.2405 12.2405 12.4724 12.4724 14.1450 14.1450 14.9135 14.9135 16.6175 16.6175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3610 ( 3818 PWs) bands (ev): -65.0661 -65.0661 -65.0661 -65.0661 -35.7068 -35.7068 -35.7064 -35.7064 -31.8456 -31.8456 -31.8455 -31.8455 -31.7965 -31.7965 -31.7957 -31.7957 1.9059 1.9059 1.9211 1.9211 7.5135 7.5135 7.6319 7.6319 9.1106 9.1106 9.2960 9.2960 9.9560 9.9560 9.9606 9.9606 10.8051 10.8051 10.8159 10.8159 11.2156 11.2156 11.3279 11.3279 11.7829 11.7829 11.8037 11.8037 13.1493 13.1493 13.1657 13.1657 16.6037 16.6037 17.0023 17.0023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3831 PWs) bands (ev): -65.0762 -65.0762 -65.0560 -65.0560 -35.7340 -35.7340 -35.6810 -35.6810 -31.9252 -31.9252 -31.8122 -31.8122 -31.7814 -31.7814 -31.7628 -31.7628 1.9919 1.9919 2.0154 2.0154 7.2168 7.2168 7.8159 7.8159 8.4003 8.4003 9.4793 9.4793 9.5501 9.5501 10.0965 10.0965 11.0172 11.0172 11.3703 11.3703 11.6037 11.6037 11.8301 11.8301 11.9656 11.9656 11.9752 11.9752 13.3690 13.3690 13.5843 13.5843 14.2210 14.2210 14.3806 14.3806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1805 ( 3822 PWs) bands (ev): -65.0732 -65.0732 -65.0589 -65.0589 -35.7259 -35.7259 -35.6884 -35.6884 -31.9022 -31.9022 -31.8077 -31.8077 -31.7873 -31.7873 -31.7859 -31.7859 2.0113 2.0113 2.0352 2.0352 7.5900 7.5900 7.7253 7.7253 8.3211 8.3211 9.5520 9.5520 9.5835 9.5835 10.2692 10.2692 10.6770 10.6770 10.9726 10.9726 11.2041 11.2041 11.7005 11.7005 11.9065 11.9065 11.9331 11.9331 12.6672 12.6672 12.8644 12.8644 15.7245 15.7245 15.9503 15.9503 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3610 ( 3834 PWs) bands (ev): -65.0661 -65.0661 -65.0661 -65.0661 -35.7071 -35.7071 -35.7065 -35.7065 -31.8456 -31.8456 -31.8454 -31.8454 -31.7974 -31.7974 -31.7963 -31.7963 2.0309 2.0309 2.0553 2.0553 7.6320 7.6320 8.0174 8.0174 8.5822 8.5822 9.2781 9.2781 9.6389 9.6389 9.8071 9.8071 10.8570 10.8570 10.8826 10.8826 10.9331 10.9331 11.0940 11.0940 11.9995 11.9995 12.0779 12.0779 12.2892 12.2892 12.4923 12.4923 17.4833 17.4833 17.8955 17.8955 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9728 ev ! total energy = -475.30323539 Ry Harris-Foulkes estimate = -475.30323538 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -248.45411549 Ry hartree contribution = 144.00904347 Ry xc contribution = -65.24423600 Ry ewald contribution = -305.61379074 Ry smearing contrib. (-TS) = -0.00013663 Ry convergence has been achieved in 10 iterations Writing output data file BiRh.save init_run : 1.51s CPU 2.04s WALL ( 1 calls) electrons : 34.16s CPU 34.79s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.16s WALL ( 1 calls) potinit : 0.09s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 27.76s CPU 28.14s WALL ( 10 calls) sum_band : 5.29s CPU 5.39s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.15s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.12s WALL ( 11 calls) newd : 0.90s CPU 0.92s WALL ( 11 calls) mix_rho : 0.11s CPU 0.13s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 441 calls) cegterg : 26.98s CPU 27.34s WALL ( 210 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.20s WALL ( 210 calls) addusdens : 0.33s CPU 0.33s WALL ( 10 calls) Called by *egterg: h_psi : 21.09s CPU 21.62s WALL ( 738 calls) s_psi : 0.82s CPU 0.84s WALL ( 738 calls) g_psi : 0.02s CPU 0.03s WALL ( 507 calls) cdiaghg : 3.56s CPU 3.41s WALL ( 717 calls) cegterg:over : 0.96s CPU 0.87s WALL ( 507 calls) cegterg:upda : 0.12s CPU 0.31s WALL ( 507 calls) cegterg:last : 0.07s CPU 0.17s WALL ( 210 calls) Called by h_psi: h_psi:vloc : 19.84s CPU 20.16s WALL ( 738 calls) h_psi:vnl : 1.24s CPU 1.44s WALL ( 738 calls) add_vuspsi : 0.46s CPU 0.65s WALL ( 738 calls) General routines calbec : 1.12s CPU 1.08s WALL ( 948 calls) fft : 0.31s CPU 0.40s WALL ( 325 calls) ffts : 0.03s CPU 0.04s WALL ( 84 calls) fftw : 23.83s CPU 23.57s WALL ( 132952 calls) interpolate : 0.10s CPU 0.11s WALL ( 84 calls) Parallel routines fft_scatter : 22.80s CPU 18.13s WALL ( 133361 calls) PWSCF : 38.14s CPU 41.06s WALL This run was terminated on: 14:26:24 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=