Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:40:59 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 163 98 26 9745 4566 644 Max 164 99 27 9748 4591 649 Sum 5875 3547 955 350879 164727 23251 bravais-lattice index = 14 lattice parameter (alat) = 15.2803 a.u. unit-cell volume = 2991.5820 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 204.00 number of Kohn-Sham states= 244 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.280324 celldm(2)= 1.000000 celldm(3)= 0.968217 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 0.968217 ) 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 1.032827 ) PseudoPot. # 1 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Rh 17.00 102.90550 Rh( 1.00) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 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 ) ( -0.4841083 ) 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 ) ( 0.4841083 ) 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 ) ( -0.4841083 ) 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 ) ( -0.4841083 ) 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 ) ( 0.4841083 ) 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 ) ( 0.4841083 ) 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 ) ( 0.4841083 ) 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 ) ( -0.4841083 ) 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 ) ( 0.4841083 ) 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 ) ( 0.4841083 ) 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 ) ( -0.4841083 ) 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 ) ( -0.4841083 ) 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 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3442756), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.3442756), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.3442756), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 350879 G-vectors FFT dimensions: ( 96, 96, 90) Smooth grid: 164727 G-vectors FFT dimensions: ( 75, 75, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.37 Mb ( 1174, 244) NL pseudopotentials 7.31 Mb ( 587, 816) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.07 Mb ( 9747) G-vector shells 0.03 Mb ( 4462) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.48 Mb ( 1174, 976) Each subspace H/S matrix 0.91 Mb ( 244, 244) Each matrix 6.08 Mb ( 816, 2, 244) Arrays for rho mixing 3.38 Mb ( 27648, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 203.95886, renormalised to 204.00000 Starting wfc are 384 randomized atomic wfcs total cpu time spent up to now is 12.8 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 30.9 secs total energy = -1710.66383339 Ry Harris-Foulkes estimate = -1713.08106643 Ry estimated scf accuracy < 2.93344854 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 5.8 total cpu time spent up to now is 61.0 secs total energy = -1702.21253106 Ry Harris-Foulkes estimate = -1721.01639903 Ry estimated scf accuracy < 110.19970284 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 5.2 total cpu time spent up to now is 92.5 secs total energy = -1712.46000331 Ry Harris-Foulkes estimate = -1712.87830797 Ry estimated scf accuracy < 1.73472868 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-04, avg # of iterations = 3.3 total cpu time spent up to now is 109.0 secs total energy = -1712.58085553 Ry Harris-Foulkes estimate = -1712.65534342 Ry estimated scf accuracy < 0.44048958 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 2.8 total cpu time spent up to now is 124.3 secs total energy = -1712.58439666 Ry Harris-Foulkes estimate = -1712.61128929 Ry estimated scf accuracy < 0.13928368 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-05, avg # of iterations = 5.2 total cpu time spent up to now is 142.8 secs total energy = -1712.59445325 Ry Harris-Foulkes estimate = -1712.59702411 Ry estimated scf accuracy < 0.01116092 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-06, avg # of iterations = 7.0 total cpu time spent up to now is 166.9 secs total energy = -1712.59619766 Ry Harris-Foulkes estimate = -1712.59622830 Ry estimated scf accuracy < 0.00010988 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-08, avg # of iterations = 4.3 total cpu time spent up to now is 189.1 secs total energy = -1712.59626073 Ry Harris-Foulkes estimate = -1712.59626516 Ry estimated scf accuracy < 0.00001481 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-09, avg # of iterations = 2.3 total cpu time spent up to now is 205.8 secs total energy = -1712.59626249 Ry Harris-Foulkes estimate = -1712.59626319 Ry estimated scf accuracy < 0.00000241 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 3.0 total cpu time spent up to now is 222.3 secs total energy = -1712.59626277 Ry Harris-Foulkes estimate = -1712.59626283 Ry estimated scf accuracy < 0.00000024 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 2.7 total cpu time spent up to now is 239.1 secs total energy = -1712.59626281 Ry Harris-Foulkes estimate = -1712.59626281 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-12, avg # of iterations = 4.0 total cpu time spent up to now is 258.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20519 PWs) bands (ev): -65.7483 -65.7483 -65.7483 -65.7483 -65.7461 -65.7461 -65.7461 -65.7461 -36.3676 -36.3676 -36.3676 -36.3676 -36.3605 -36.3605 -36.3602 -36.3602 -32.5401 -32.5401 -32.5385 -32.5385 -32.5349 -32.5349 -32.5345 -32.5345 -32.4090 -32.4090 -32.4078 -32.4078 -32.3812 -32.3812 -32.3807 -32.3807 -29.7803 -29.7803 -29.7710 -29.7710 -29.7538 -29.7538 -29.7529 -29.7529 -29.7485 -29.7485 -29.7485 -29.7485 -29.6563 -29.6563 -29.6477 -29.6477 -10.8579 -10.8579 -10.8485 -10.8485 -10.8327 -10.8327 -10.8267 -10.8267 -10.7973 -10.7973 -10.7645 -10.7645 -10.7436 -10.7436 -10.6947 -10.6947 -9.4986 -9.4986 -9.4843 -9.4843 -9.4838 -9.4838 -9.4719 -9.4719 -9.4677 -9.4677 -9.4172 -9.4172 -9.3985 -9.3985 -9.3770 -9.3770 -9.3494 -9.3494 -9.3260 -9.3260 -9.2951 -9.2951 -9.2850 -9.2850 -9.2822 -9.2822 -9.2637 -9.2637 -9.2334 -9.2334 -9.2218 -9.2218 1.3652 1.3652 2.4948 2.4948 3.1262 3.1262 3.1295 3.1295 3.2633 3.2633 3.2779 3.2779 4.6827 4.6827 4.7075 4.7075 5.7561 5.7561 5.7760 5.7760 6.3074 6.3074 6.3587 6.3587 6.6127 6.6127 7.2468 7.2468 8.0071 8.0071 8.0254 8.0254 8.1277 8.1277 8.4331 8.4331 8.5531 8.5531 8.5947 8.5947 8.6170 8.6170 8.7721 8.7721 8.8071 8.8071 8.8954 8.8954 8.9368 8.9368 9.0492 9.0492 9.0510 9.0510 9.0566 9.0566 9.1146 9.1146 9.2049 9.2049 9.6223 9.6223 9.6611 9.6611 9.6897 9.6897 10.1019 10.1019 10.1092 10.1092 10.4430 10.4430 10.5581 10.5581 10.6230 10.6230 10.6524 10.6524 10.9435 10.9435 10.9634 10.9634 11.2992 11.2992 11.3002 11.3002 11.3423 11.3423 11.3689 11.3689 11.4155 11.4155 11.4244 11.4244 11.4917 11.4917 11.5807 11.5807 11.5843 11.5843 11.8350 11.8350 11.8373 11.8373 11.9110 11.9110 12.6978 12.6978 12.8265 12.8265 13.2517 13.2517 13.3198 13.3198 13.4004 13.4004 13.4053 13.4053 13.4115 13.4115 13.8940 13.8940 14.2037 14.2037 14.2317 14.2317 14.3608 14.3608 14.4284 14.4284 14.4898 14.4898 14.5902 14.5902 15.1256 15.1256 15.1334 15.1334 15.2087 15.2087 15.3189 15.3189 15.4924 15.4924 15.5138 15.5138 15.7333 15.7333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3443 ( 20585 PWs) bands (ev): -65.7484 -65.7484 -65.7483 -65.7483 -65.7461 -65.7461 -65.7461 -65.7461 -36.3676 -36.3676 -36.3676 -36.3676 -36.3605 -36.3605 -36.3604 -36.3604 -32.5396 -32.5396 -32.5387 -32.5387 -32.5350 -32.5350 -32.5348 -32.5348 -32.4083 -32.4083 -32.4077 -32.4077 -32.3815 -32.3815 -32.3813 -32.3813 -29.7780 -29.7780 -29.7733 -29.7733 -29.7525 -29.7525 -29.7518 -29.7518 -29.7498 -29.7498 -29.7496 -29.7496 -29.6541 -29.6541 -29.6499 -29.6499 -10.8512 -10.8512 -10.8426 -10.8426 -10.8386 -10.8386 -10.8318 -10.8318 -10.7881 -10.7881 -10.7718 -10.7718 -10.7306 -10.7306 -10.7062 -10.7062 -9.4943 -9.4943 -9.4893 -9.4893 -9.4713 -9.4713 -9.4657 -9.4657 -9.4557 -9.4557 -9.4277 -9.4277 -9.3727 -9.3727 -9.3708 -9.3708 -9.3454 -9.3454 -9.3324 -9.3324 -9.3194 -9.3194 -9.2915 -9.2915 -9.2877 -9.2877 -9.2855 -9.2855 -9.2317 -9.2317 -9.2254 -9.2254 1.6000 1.6000 2.1512 2.1512 3.1607 3.1607 3.1670 3.1670 3.2293 3.2293 3.2412 3.2412 4.8944 4.8944 4.9183 4.9183 5.4105 5.4105 5.4322 5.4322 6.3303 6.3303 6.3452 6.3452 6.9180 6.9180 7.6046 7.6046 7.9126 7.9126 8.1675 8.1675 8.2980 8.2980 8.4763 8.4763 8.5500 8.5500 8.6323 8.6323 8.8012 8.8012 8.8179 8.8179 8.8199 8.8199 8.9088 8.9088 8.9288 8.9288 9.0220 9.0220 9.0624 9.0624 9.0676 9.0676 9.0936 9.0936 9.1662 9.1662 9.6117 9.6117 9.6879 9.6879 9.7377 9.7377 9.7948 9.7948 9.9931 9.9931 9.9963 9.9963 10.2475 10.2475 10.7042 10.7042 10.7401 10.7401 10.7852 10.7852 11.0575 11.0575 11.1204 11.1204 11.1579 11.1579 11.1582 11.1582 11.2654 11.2654 11.2830 11.2830 11.5906 11.5906 11.7076 11.7076 11.7233 11.7233 11.7538 11.7538 11.7646 11.7646 11.8399 11.8399 12.5355 12.5355 12.5410 12.5410 12.8207 12.8207 12.8346 12.8346 12.9062 12.9062 13.5701 13.5701 13.6010 13.6010 13.6550 13.6550 13.7082 13.7082 13.9647 13.9647 14.0274 14.0274 14.2919 14.2919 14.3182 14.3182 14.3837 14.3837 14.4812 14.4812 14.4813 14.4813 14.8113 14.8113 14.9005 14.9005 15.0466 15.0466 15.2066 15.2066 15.2139 15.2139 15.2376 15.2376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 20619 PWs) bands (ev): -65.7484 -65.7484 -65.7483 -65.7483 -65.7461 -65.7461 -65.7461 -65.7461 -36.3676 -36.3676 -36.3676 -36.3676 -36.3605 -36.3605 -36.3603 -36.3603 -32.5398 -32.5398 -32.5389 -32.5389 -32.5348 -32.5348 -32.5346 -32.5346 -32.4088 -32.4088 -32.4081 -32.4081 -32.3811 -32.3811 -32.3808 -32.3808 -29.7781 -29.7781 -29.7727 -29.7727 -29.7534 -29.7534 -29.7524 -29.7524 -29.7497 -29.7497 -29.7485 -29.7485 -29.6563 -29.6563 -29.6478 -29.6478 -10.8544 -10.8544 -10.8468 -10.8468 -10.8348 -10.8348 -10.8279 -10.8279 -10.7848 -10.7848 -10.7639 -10.7639 -10.7455 -10.7455 -10.7017 -10.7017 -9.4951 -9.4951 -9.4928 -9.4928 -9.4772 -9.4772 -9.4591 -9.4591 -9.4456 -9.4456 -9.4145 -9.4145 -9.3924 -9.3924 -9.3845 -9.3845 -9.3562 -9.3562 -9.3286 -9.3286 -9.3038 -9.3038 -9.2849 -9.2849 -9.2806 -9.2806 -9.2664 -9.2664 -9.2485 -9.2485 -9.2383 -9.2383 1.6269 1.6269 2.4963 2.4963 2.7454 2.7454 3.1405 3.1405 3.1626 3.1626 3.1982 3.1982 4.5259 4.5259 5.0571 5.0571 5.2054 5.2054 5.5208 5.5208 6.6822 6.6822 7.1880 7.1880 7.3535 7.3535 7.4885 7.4885 7.5125 7.5125 8.0240 8.0240 8.1633 8.1633 8.2600 8.2600 8.4735 8.4735 8.5064 8.5064 8.5343 8.5343 8.7952 8.7952 9.0664 9.0664 9.1028 9.1028 9.1839 9.1839 9.2609 9.2609 9.2729 9.2729 9.2836 9.2836 9.4363 9.4363 9.4866 9.4866 9.5630 9.5630 9.7120 9.7120 9.8055 9.8055 9.9030 9.9030 9.9510 9.9510 10.0492 10.0492 10.0875 10.0875 10.4170 10.4170 10.4727 10.4727 10.5228 10.5228 10.6643 10.6643 10.7781 10.7781 10.9860 10.9860 11.0304 11.0304 11.1125 11.1125 11.3506 11.3506 11.4256 11.4256 11.4876 11.4876 11.6513 11.6513 11.6917 11.6917 11.8674 11.8674 11.9215 11.9215 11.9299 11.9299 12.0986 12.0986 12.3494 12.3494 13.0206 13.0206 13.1811 13.1811 13.3854 13.3854 13.6070 13.6070 13.6433 13.6433 13.7159 13.7159 13.9563 13.9563 14.0106 14.0106 14.3325 14.3325 14.4623 14.4623 14.5228 14.5228 14.7650 14.7650 14.7866 14.7866 14.9986 14.9986 15.1799 15.1799 15.1845 15.1845 15.2282 15.2282 15.2747 15.2747 15.5300 15.5300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8334 0.8334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3443 ( 20606 PWs) bands (ev): -65.7484 -65.7484 -65.7483 -65.7483 -65.7461 -65.7461 -65.7461 -65.7461 -36.3676 -36.3676 -36.3676 -36.3676 -36.3605 -36.3605 -36.3604 -36.3604 -32.5394 -32.5394 -32.5389 -32.5389 -32.5350 -32.5350 -32.5348 -32.5348 -32.4082 -32.4082 -32.4078 -32.4078 -32.3815 -32.3815 -32.3814 -32.3814 -29.7765 -29.7765 -29.7738 -29.7738 -29.7523 -29.7523 -29.7519 -29.7519 -29.7506 -29.7506 -29.7497 -29.7497 -29.6542 -29.6542 -29.6499 -29.6499 -10.8480 -10.8480 -10.8418 -10.8418 -10.8362 -10.8362 -10.8322 -10.8322 -10.7810 -10.7810 -10.7700 -10.7700 -10.7336 -10.7336 -10.7117 -10.7117 -9.4880 -9.4880 -9.4854 -9.4854 -9.4684 -9.4684 -9.4603 -9.4603 -9.4393 -9.4393 -9.4205 -9.4205 -9.3765 -9.3765 -9.3682 -9.3682 -9.3571 -9.3571 -9.3357 -9.3357 -9.3227 -9.3227 -9.3018 -9.3018 -9.2844 -9.2844 -9.2787 -9.2787 -9.2489 -9.2489 -9.2429 -9.2429 1.8219 1.8219 2.2546 2.2546 2.8428 2.8428 3.0458 3.0458 3.1596 3.1596 3.1883 3.1883 4.6676 4.6676 4.9990 4.9990 5.1586 5.1586 5.3888 5.3888 6.8119 6.8119 7.0454 7.0454 7.5313 7.5313 7.6317 7.6317 7.8673 7.8673 7.8969 7.8969 8.0020 8.0020 8.4178 8.4178 8.5131 8.5131 8.7026 8.7026 8.7421 8.7421 8.8307 8.8307 9.0028 9.0028 9.0426 9.0426 9.0877 9.0877 9.1131 9.1131 9.1921 9.1921 9.3206 9.3206 9.3817 9.3817 9.4428 9.4428 9.6434 9.6434 9.7224 9.7224 9.8384 9.8384 9.8943 9.8943 9.9296 9.9296 10.0169 10.0169 10.1355 10.1355 10.1897 10.1897 10.3345 10.3345 10.6459 10.6459 10.7258 10.7258 10.7805 10.7805 10.8481 10.8481 10.9713 10.9713 11.0395 11.0395 11.0561 11.0561 11.2267 11.2267 11.2657 11.2657 11.4489 11.4489 11.6201 11.6201 11.8489 11.8489 11.8710 11.8710 11.9961 11.9961 12.2533 12.2533 12.3932 12.3932 12.7062 12.7062 13.2849 13.2849 13.3538 13.3538 13.5724 13.5724 13.8279 13.8279 13.9704 13.9704 14.1563 14.1563 14.1838 14.1838 14.3518 14.3518 14.3978 14.3978 14.6660 14.6660 14.6754 14.6754 14.8296 14.8296 14.9955 14.9955 15.1273 15.1273 15.1757 15.1757 15.3329 15.3329 15.5903 15.5903 15.6706 15.6707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.1668 0.1668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 20658 PWs) bands (ev): -65.7483 -65.7483 -65.7483 -65.7483 -65.7461 -65.7461 -65.7461 -65.7461 -36.3676 -36.3676 -36.3676 -36.3676 -36.3604 -36.3604 -36.3604 -36.3604 -32.5393 -32.5393 -32.5393 -32.5393 -32.5347 -32.5347 -32.5347 -32.5347 -32.4085 -32.4085 -32.4085 -32.4085 -32.3810 -32.3810 -32.3810 -32.3810 -29.7755 -29.7755 -29.7751 -29.7751 -29.7534 -29.7534 -29.7512 -29.7512 -29.7511 -29.7511 -29.7485 -29.7485 -29.6564 -29.6564 -29.6478 -29.6478 -10.8533 -10.8533 -10.8435 -10.8435 -10.8372 -10.8372 -10.8290 -10.8290 -10.7713 -10.7713 -10.7701 -10.7701 -10.7468 -10.7468 -10.7053 -10.7053 -9.4999 -9.4999 -9.4859 -9.4859 -9.4761 -9.4761 -9.4510 -9.4510 -9.4312 -9.4312 -9.4184 -9.4184 -9.3944 -9.3944 -9.3879 -9.3879 -9.3531 -9.3531 -9.3225 -9.3225 -9.3211 -9.3211 -9.2846 -9.2846 -9.2783 -9.2783 -9.2605 -9.2605 -9.2572 -9.2572 -9.2529 -9.2529 1.8387 1.8387 2.4970 2.4970 2.7073 2.7073 2.7133 2.7133 3.2053 3.2053 3.2105 3.2105 4.8809 4.8809 4.9087 4.9087 5.2125 5.2125 5.2135 5.2135 6.8801 6.8801 7.2156 7.2156 7.6053 7.6053 7.7402 7.7402 7.8702 7.8702 8.1066 8.1066 8.1849 8.1849 8.1905 8.1905 8.4118 8.4118 8.4510 8.4510 8.5410 8.5410 8.5567 8.5567 8.9232 8.9232 9.2558 9.2558 9.3403 9.3403 9.3532 9.3532 9.3742 9.3742 9.3894 9.3894 9.4889 9.4889 9.5158 9.5158 9.6629 9.6629 9.6897 9.6897 9.6936 9.6936 9.8182 9.8182 9.9384 9.9384 10.0307 10.0307 10.2665 10.2665 10.3634 10.3634 10.3898 10.3898 10.4681 10.4681 10.4932 10.4932 10.6713 10.6713 10.7545 10.7545 10.9092 10.9092 10.9287 10.9287 11.0118 11.0118 11.1006 11.1006 11.1115 11.1115 11.4111 11.4111 11.6697 11.6697 11.7950 11.7950 11.8297 11.8297 12.2177 12.2177 12.7187 12.7187 12.7334 12.7334 12.8755 12.8755 13.1512 13.1512 13.1678 13.1678 13.3427 13.3427 13.3445 13.3445 13.7892 13.7892 13.7912 13.7912 14.0059 14.0059 14.0060 14.0060 14.2681 14.2681 14.6467 14.6467 14.6759 14.6759 15.0575 15.0575 15.0633 15.0633 15.0839 15.0839 15.1768 15.1768 15.2141 15.2141 15.2324 15.2324 15.4556 15.4556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3443 ( 20598 PWs) bands (ev): -65.7483 -65.7483 -65.7483 -65.7483 -65.7461 -65.7461 -65.7461 -65.7461 -36.3676 -36.3676 -36.3676 -36.3676 -36.3604 -36.3604 -36.3604 -36.3604 -32.5391 -32.5391 -32.5391 -32.5391 -32.5349 -32.5349 -32.5349 -32.5349 -32.4080 -32.4080 -32.4080 -32.4080 -32.3814 -32.3814 -32.3814 -32.3814 -29.7751 -29.7751 -29.7748 -29.7748 -29.7522 -29.7522 -29.7516 -29.7516 -29.7514 -29.7514 -29.7497 -29.7497 -29.6542 -29.6542 -29.6500 -29.6500 -10.8472 -10.8472 -10.8401 -10.8401 -10.8343 -10.8343 -10.8338 -10.8338 -10.7736 -10.7736 -10.7724 -10.7724 -10.7354 -10.7354 -10.7147 -10.7147 -9.4884 -9.4884 -9.4793 -9.4793 -9.4635 -9.4635 -9.4604 -9.4604 -9.4276 -9.4276 -9.4197 -9.4197 -9.3812 -9.3812 -9.3644 -9.3644 -9.3613 -9.3613 -9.3361 -9.3361 -9.3292 -9.3292 -9.3053 -9.3053 -9.2811 -9.2811 -9.2679 -9.2679 -9.2613 -9.2613 -9.2583 -9.2583 1.9900 1.9900 2.3170 2.3170 2.8285 2.8285 2.8329 2.8329 3.0811 3.0811 3.0825 3.0825 4.9205 4.9205 4.9378 4.9378 5.1380 5.1380 5.1493 5.1493 7.0317 7.0317 7.2388 7.2388 7.5578 7.5578 7.6248 7.6248 8.2041 8.2041 8.3049 8.3049 8.3313 8.3313 8.3359 8.3359 8.5152 8.5152 8.5277 8.5277 8.5793 8.5793 8.6143 8.6143 8.6454 8.6454 8.9979 8.9979 9.3492 9.3492 9.3632 9.3632 9.4184 9.4184 9.4236 9.4236 9.4909 9.4909 9.5576 9.5576 9.5762 9.5762 9.6204 9.6204 9.6858 9.6858 9.8102 9.8102 9.8640 9.8640 9.9540 9.9540 10.2220 10.2220 10.2361 10.2361 10.4328 10.4328 10.4887 10.4887 10.6105 10.6105 10.6146 10.6146 10.6612 10.6612 10.7515 10.7515 10.7796 10.7796 10.9478 10.9478 11.1440 11.1440 11.1704 11.1704 11.2816 11.2816 11.3339 11.3339 11.5219 11.5219 11.5850 11.5850 12.1538 12.1538 12.1903 12.1903 12.7257 12.7257 12.9583 12.9583 12.9649 12.9649 13.5631 13.5631 13.5873 13.5873 13.6714 13.6714 13.7066 13.7066 14.2348 14.2348 14.2415 14.2415 14.4995 14.4995 14.5121 14.5121 14.7401 14.7401 14.7573 14.7573 14.9364 14.9364 15.3425 15.3425 15.3554 15.3554 15.4676 15.4676 15.6070 15.6070 15.7268 15.7268 15.8165 15.8175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.3713 ev ! total energy = -1712.59626281 Ry Harris-Foulkes estimate = -1712.59626281 Ry estimated scf accuracy < 9.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -677.50977352 Ry hartree contribution = 428.65557256 Ry xc contribution = -337.60610203 Ry ewald contribution = -1126.13535736 Ry smearing contrib. (-TS) = -0.00060246 Ry convergence has been achieved in 12 iterations Writing output data file Y2Si3Rh.save init_run : 12.87s CPU 9.55s WALL ( 1 calls) electrons : 324.07s CPU 245.42s WALL ( 1 calls) Called by init_run: wfcinit : 9.57s CPU 7.35s WALL ( 1 calls) potinit : 0.30s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 237.73s CPU 198.31s WALL ( 12 calls) sum_band : 67.60s CPU 35.97s WALL ( 12 calls) v_of_rho : 0.84s CPU 0.45s WALL ( 13 calls) v_h : 0.04s CPU 0.02s WALL ( 13 calls) v_xc : 0.80s CPU 0.43s WALL ( 13 calls) newd : 17.46s CPU 10.34s WALL ( 13 calls) mix_rho : 1.09s CPU 0.59s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.50s CPU 0.79s WALL ( 150 calls) cegterg : 216.88s CPU 187.58s WALL ( 72 calls) Called by sum_band: sum_band:bec : 7.61s CPU 3.88s WALL ( 72 calls) addusdens : 11.33s CPU 7.02s WALL ( 12 calls) Called by *egterg: h_psi : 119.98s CPU 89.46s WALL ( 372 calls) s_psi : 22.62s CPU 22.63s WALL ( 372 calls) g_psi : 0.27s CPU 0.30s WALL ( 294 calls) cdiaghg : 48.46s CPU 49.18s WALL ( 366 calls) cegterg:over : 11.16s CPU 11.15s WALL ( 294 calls) cegterg:upda : 9.40s CPU 9.59s WALL ( 294 calls) cegterg:last : 3.74s CPU 3.78s WALL ( 72 calls) cdiaghg:chol : 3.30s CPU 3.37s WALL ( 366 calls) cdiaghg:inve : 2.47s CPU 2.54s WALL ( 366 calls) cdiaghg:para : 5.08s CPU 5.14s WALL ( 732 calls) Called by h_psi: h_psi:vloc : 83.07s CPU 52.39s WALL ( 372 calls) h_psi:vnl : 36.22s CPU 36.45s WALL ( 372 calls) add_vuspsi : 19.17s CPU 19.36s WALL ( 372 calls) General routines calbec : 35.44s CPU 26.47s WALL ( 444 calls) fft : 2.37s CPU 1.22s WALL ( 387 calls) ffts : 0.19s CPU 0.12s WALL ( 100 calls) fftw : 100.15s CPU 59.11s WALL ( 227548 calls) interpolate : 0.55s CPU 0.29s WALL ( 100 calls) Parallel routines fft_scatter : 32.26s CPU 23.04s WALL ( 228035 calls) PWSCF : 5m44.05s CPU 4m38.06s WALL This run was terminated on: 1:45:37 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=