Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 3:10 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 112 73 20 3962 2071 302 Max 113 74 21 3965 2094 305 Sum 8109 5297 1473 285353 149963 21887 bravais-lattice index = 14 lattice parameter (alat) = 18.2548 a.u. unit-cell volume = 3142.3265 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 18.254753 celldm(2)= 1.000000 celldm(3)= 0.516563 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.516563 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.935872 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) Si 4.00 28.08550 Si( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3226453), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6452906), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.9679359), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3226453), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6452906), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.9679359), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3226453), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6452906), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.9679359), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 285353 G-vectors FFT dimensions: ( 108, 108, 54) Smooth grid: 149963 G-vectors FFT dimensions: ( 90, 90, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.96 Mb ( 524, 120) NL pseudopotentials 1.36 Mb ( 262, 340) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 3965) G-vector shells 0.01 Mb ( 1929) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.84 Mb ( 524, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.25 Mb ( 340, 2, 120) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 99.99241, renormalised to 100.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 61.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.31E-04, avg # of iterations = 2.9 total cpu time spent up to now is 29.7 secs total energy = -879.03878743 Ry Harris-Foulkes estimate = -879.42258715 Ry estimated scf accuracy < 0.50557499 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-04, avg # of iterations = 5.2 total cpu time spent up to now is 49.1 secs total energy = -878.39899948 Ry Harris-Foulkes estimate = -880.83788630 Ry estimated scf accuracy < 12.43552339 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-04, avg # of iterations = 6.1 total cpu time spent up to now is 68.9 secs total energy = -879.34192671 Ry Harris-Foulkes estimate = -879.46324557 Ry estimated scf accuracy < 3.16287519 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-04, avg # of iterations = 1.4 total cpu time spent up to now is 78.1 secs total energy = -879.39641582 Ry Harris-Foulkes estimate = -879.41218038 Ry estimated scf accuracy < 0.16379886 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 2.3 total cpu time spent up to now is 87.9 secs total energy = -879.40470340 Ry Harris-Foulkes estimate = -879.40835375 Ry estimated scf accuracy < 0.01842257 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 6.7 total cpu time spent up to now is 107.4 secs total energy = -879.41344659 Ry Harris-Foulkes estimate = -879.41983663 Ry estimated scf accuracy < 0.28403761 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 116.3 secs total energy = -879.41493904 Ry Harris-Foulkes estimate = -879.41546974 Ry estimated scf accuracy < 0.03632289 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 125.4 secs total energy = -879.41475749 Ry Harris-Foulkes estimate = -879.41509159 Ry estimated scf accuracy < 0.02165235 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 134.3 secs total energy = -879.41398631 Ry Harris-Foulkes estimate = -879.41489264 Ry estimated scf accuracy < 0.01294404 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 4.5 total cpu time spent up to now is 145.9 secs total energy = -879.41508048 Ry Harris-Foulkes estimate = -879.41539191 Ry estimated scf accuracy < 0.00509266 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 2.7 total cpu time spent up to now is 156.1 secs total energy = -879.41529794 Ry Harris-Foulkes estimate = -879.41529744 Ry estimated scf accuracy < 0.00171121 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 7.2 total cpu time spent up to now is 170.9 secs total energy = -879.41515662 Ry Harris-Foulkes estimate = -879.41549535 Ry estimated scf accuracy < 0.00588491 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 3.3 total cpu time spent up to now is 181.6 secs total energy = -879.41528318 Ry Harris-Foulkes estimate = -879.41532575 Ry estimated scf accuracy < 0.00008685 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-08, avg # of iterations = 6.2 total cpu time spent up to now is 202.6 secs total energy = -879.41536315 Ry Harris-Foulkes estimate = -879.41544993 Ry estimated scf accuracy < 0.00112681 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-08, avg # of iterations = 4.5 total cpu time spent up to now is 217.7 secs total energy = -879.41535839 Ry Harris-Foulkes estimate = -879.41538830 Ry estimated scf accuracy < 0.00015996 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-08, avg # of iterations = 4.5 total cpu time spent up to now is 233.3 secs total energy = -879.41537813 Ry Harris-Foulkes estimate = -879.41538185 Ry estimated scf accuracy < 0.00010780 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-08, avg # of iterations = 1.0 total cpu time spent up to now is 242.2 secs total energy = -879.41537684 Ry Harris-Foulkes estimate = -879.41537909 Ry estimated scf accuracy < 0.00002950 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-08, avg # of iterations = 2.0 total cpu time spent up to now is 251.8 secs total energy = -879.41537781 Ry Harris-Foulkes estimate = -879.41537796 Ry estimated scf accuracy < 0.00000122 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 5.5 total cpu time spent up to now is 268.3 secs total energy = -879.41537898 Ry Harris-Foulkes estimate = -879.41537946 Ry estimated scf accuracy < 0.00000679 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 3.1 total cpu time spent up to now is 278.7 secs total energy = -879.41537901 Ry Harris-Foulkes estimate = -879.41537911 Ry estimated scf accuracy < 0.00000116 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 1.2 total cpu time spent up to now is 287.4 secs total energy = -879.41537902 Ry Harris-Foulkes estimate = -879.41537903 Ry estimated scf accuracy < 0.00000038 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-10, avg # of iterations = 4.1 total cpu time spent up to now is 298.5 secs total energy = -879.41537903 Ry Harris-Foulkes estimate = -879.41537904 Ry estimated scf accuracy < 0.00000017 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 4.9 total cpu time spent up to now is 311.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18757 PWs) bands (ev): -58.2661 -58.2661 -58.2661 -58.2661 -58.2661 -58.2661 -58.2661 -58.2661 -58.2598 -58.2598 -58.2597 -58.2597 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0365 -34.0365 -34.0363 -34.0363 -31.5520 -31.5520 -31.5519 -31.5519 -31.5519 -31.5519 -31.5518 -31.5518 -31.5404 -31.5404 -31.5401 -31.5401 -31.5310 -31.5310 -31.5307 -31.5307 -31.5305 -31.5305 -31.5303 -31.5303 -31.5234 -31.5234 -31.5227 -31.5227 -4.2438 -4.2438 -4.0635 -4.0635 -2.7750 -2.7750 -2.7749 -2.7749 0.9899 0.9899 0.9945 0.9945 1.2249 1.2249 1.2271 1.2271 1.4017 1.4017 1.9448 1.9448 2.0382 2.0382 2.1904 2.1904 2.2978 2.2978 2.3184 2.3184 2.3484 2.3484 2.5031 2.5031 2.5141 2.5141 2.5345 2.5345 2.5380 2.5380 2.6450 2.6450 2.6652 2.6652 2.7075 2.7075 2.7150 2.7150 2.7973 2.7973 2.8852 2.8852 2.9180 2.9180 2.9249 2.9249 2.9314 2.9314 2.9525 2.9525 2.9657 2.9657 3.0119 3.0119 3.0471 3.0471 3.0858 3.0858 3.0907 3.0907 3.1193 3.1193 3.1242 3.1242 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 0.9994 0.9994 0.7355 0.7355 0.2000 0.2000 0.1310 0.1310 0.0856 0.0856 0.0194 0.0194 0.0074 0.0074 0.0003 0.0003 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 0.3226 ( 18749 PWs) bands (ev): -58.2661 -58.2661 -58.2661 -58.2661 -58.2661 -58.2661 -58.2660 -58.2660 -58.2598 -58.2598 -58.2597 -58.2597 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0452 -34.0452 -34.0365 -34.0365 -34.0364 -34.0364 -31.5521 -31.5521 -31.5519 -31.5519 -31.5519 -31.5519 -31.5519 -31.5519 -31.5405 -31.5405 -31.5402 -31.5402 -31.5308 -31.5308 -31.5306 -31.5306 -31.5305 -31.5305 -31.5304 -31.5304 -31.5233 -31.5233 -31.5229 -31.5229 -4.1898 -4.1898 -4.0351 -4.0351 -2.7353 -2.7353 -2.7353 -2.7353 1.0084 1.0084 1.1052 1.1052 1.3252 1.3252 1.3264 1.3264 1.4270 1.4270 1.8652 1.8652 1.8906 1.8906 2.0888 2.0888 2.2638 2.2638 2.2753 2.2753 2.2857 2.2857 2.4102 2.4102 2.4674 2.4674 2.4786 2.4786 2.5336 2.5336 2.5503 2.5503 2.6651 2.6651 2.7126 2.7126 2.7691 2.7691 2.8311 2.8311 2.8703 2.8703 2.9027 2.9027 2.9290 2.9290 2.9401 2.9401 2.9673 2.9673 2.9824 2.9824 3.0033 3.0033 3.0340 3.0340 3.0417 3.0417 3.0800 3.0800 3.1217 3.1217 3.1240 3.1240 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 0.9999 0.9999 0.9933 0.9933 0.8931 0.8931 0.4354 0.4354 0.1002 0.1002 0.0470 0.0470 0.0066 0.0066 0.0022 0.0022 0.0005 0.0005 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 0.6453 ( 18733 PWs) bands (ev): -58.2662 -58.2662 -58.2660 -58.2660 -58.2660 -58.2660 -58.2659 -58.2659 -58.2599 -58.2599 -58.2596 -58.2596 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0366 -34.0366 -34.0365 -34.0365 -31.5523 -31.5523 -31.5521 -31.5521 -31.5520 -31.5520 -31.5520 -31.5520 -31.5407 -31.5407 -31.5404 -31.5404 -31.5306 -31.5306 -31.5306 -31.5306 -31.5305 -31.5305 -31.5304 -31.5304 -31.5233 -31.5233 -31.5232 -31.5232 -4.0734 -4.0734 -3.9761 -3.9761 -2.6519 -2.6519 -2.6514 -2.6514 0.8428 0.8428 1.3582 1.3582 1.3795 1.3795 1.4387 1.4387 1.5445 1.5445 1.5460 1.5460 1.7530 1.7530 2.1115 2.1115 2.1303 2.1303 2.1769 2.1769 2.3676 2.3676 2.3818 2.3818 2.3866 2.3866 2.4669 2.4669 2.5394 2.5394 2.5611 2.5611 2.6507 2.6507 2.6916 2.6916 2.7672 2.7672 2.7771 2.7771 2.8543 2.8543 2.8677 2.8677 2.8912 2.8912 2.9204 2.9204 2.9421 2.9421 3.0347 3.0347 3.0375 3.0375 3.0566 3.0566 3.0623 3.0623 3.1466 3.1466 3.1631 3.1631 3.2000 3.2000 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 0.9999 0.9999 0.9999 0.9999 0.9642 0.9642 0.9101 0.9101 0.6427 0.6427 0.1738 0.1738 0.0409 0.0409 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 0.0000-0.9679 ( 18766 PWs) bands (ev): -58.2664 -58.2664 -58.2661 -58.2661 -58.2661 -58.2661 -58.2658 -58.2658 -58.2600 -58.2600 -58.2596 -58.2596 -34.0454 -34.0454 -34.0454 -34.0454 -34.0453 -34.0453 -34.0453 -34.0453 -34.0367 -34.0367 -34.0366 -34.0366 -31.5524 -31.5524 -31.5522 -31.5522 -31.5522 -31.5522 -31.5521 -31.5521 -31.5408 -31.5408 -31.5406 -31.5406 -31.5307 -31.5307 -31.5306 -31.5306 -31.5303 -31.5303 -31.5303 -31.5303 -31.5235 -31.5235 -31.5231 -31.5231 -4.0102 -4.0102 -3.9455 -3.9455 -2.6077 -2.6077 -2.6070 -2.6070 0.6315 0.6315 1.2832 1.2832 1.4312 1.4312 1.5735 1.5735 1.6377 1.6377 1.7218 1.7218 1.7378 1.7378 1.8740 1.8740 1.8833 1.8833 2.1756 2.1756 2.3552 2.3552 2.3824 2.3824 2.4876 2.4876 2.5517 2.5517 2.5745 2.5745 2.5753 2.5753 2.5912 2.5912 2.7153 2.7153 2.7321 2.7321 2.7970 2.7970 2.8053 2.8053 2.9265 2.9265 2.9777 2.9777 2.9894 2.9894 2.9983 2.9983 3.0497 3.0497 3.0579 3.0579 3.0647 3.0647 3.0784 3.0784 3.1699 3.1699 3.1759 3.1759 3.1797 3.1797 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 0.9995 0.9995 0.9990 0.9990 0.1180 0.1180 0.0031 0.0031 0.0013 0.0013 0.0007 0.0007 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 0.3333-0.0000 ( 18799 PWs) bands (ev): -58.2662 -58.2662 -58.2662 -58.2662 -58.2662 -58.2662 -58.2661 -58.2661 -58.2599 -58.2599 -58.2598 -58.2598 -34.0454 -34.0454 -34.0453 -34.0453 -34.0453 -34.0453 -34.0452 -34.0452 -34.0365 -34.0365 -34.0364 -34.0364 -31.5520 -31.5520 -31.5520 -31.5520 -31.5519 -31.5519 -31.5518 -31.5518 -31.5403 -31.5403 -31.5402 -31.5402 -31.5309 -31.5309 -31.5307 -31.5307 -31.5305 -31.5305 -31.5304 -31.5304 -31.5232 -31.5232 -31.5229 -31.5229 -4.1980 -4.1980 -4.1074 -4.1074 -2.7821 -2.7821 -2.7807 -2.7807 0.6870 0.6870 0.7235 0.7235 1.4613 1.4613 1.7204 1.7204 1.8429 1.8429 2.0092 2.0092 2.0850 2.0850 2.1765 2.1765 2.2087 2.2087 2.3421 2.3421 2.3522 2.3522 2.3787 2.3787 2.4041 2.4041 2.5140 2.5140 2.5776 2.5776 2.6136 2.6136 2.7014 2.7014 2.7148 2.7148 2.7879 2.7879 2.8035 2.8035 2.8095 2.8095 2.8495 2.8495 2.8949 2.8949 2.9452 2.9452 2.9688 2.9688 2.9937 2.9937 3.0250 3.0250 3.0275 3.0275 3.0620 3.0620 3.0930 3.0930 3.1175 3.1175 3.1446 3.1446 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 0.9997 0.9997 0.9991 0.9991 0.9986 0.9986 0.9746 0.9746 0.5775 0.5775 0.0328 0.0328 0.0059 0.0059 0.0010 0.0010 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3226 ( 18782 PWs) bands (ev): -58.2662 -58.2662 -58.2661 -58.2661 -58.2661 -58.2661 -58.2661 -58.2661 -58.2598 -58.2598 -58.2598 -58.2598 -34.0454 -34.0454 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0365 -34.0365 -34.0364 -34.0364 -31.5521 -31.5521 -31.5520 -31.5520 -31.5519 -31.5519 -31.5519 -31.5519 -31.5405 -31.5405 -31.5403 -31.5403 -31.5308 -31.5308 -31.5307 -31.5307 -31.5306 -31.5306 -31.5304 -31.5304 -31.5232 -31.5232 -31.5230 -31.5230 -4.1495 -4.1495 -4.0716 -4.0716 -2.7440 -2.7440 -2.7427 -2.7427 0.7986 0.7986 0.8652 0.8652 1.4844 1.4844 1.6805 1.6805 1.8108 1.8108 1.8632 1.8632 1.9089 1.9089 2.1312 2.1312 2.1927 2.1927 2.2719 2.2719 2.3299 2.3299 2.3884 2.3884 2.4039 2.4039 2.4248 2.4248 2.4991 2.4991 2.5523 2.5523 2.6456 2.6456 2.7005 2.7005 2.7671 2.7671 2.7947 2.7947 2.8521 2.8521 2.8740 2.8740 2.9015 2.9015 2.9315 2.9315 2.9637 2.9637 2.9810 2.9810 3.0196 3.0196 3.0219 3.0219 3.0563 3.0563 3.0880 3.0880 3.1061 3.1061 3.1500 3.1500 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 0.9999 0.9999 0.9995 0.9995 0.9696 0.9696 0.8638 0.8638 0.4560 0.4560 0.0846 0.0846 0.0086 0.0086 0.0024 0.0024 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.6453 ( 18760 PWs) bands (ev): -58.2662 -58.2662 -58.2661 -58.2661 -58.2660 -58.2660 -58.2660 -58.2660 -58.2598 -58.2598 -58.2598 -58.2598 -34.0454 -34.0454 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0366 -34.0366 -34.0366 -34.0366 -31.5523 -31.5523 -31.5522 -31.5522 -31.5521 -31.5521 -31.5520 -31.5520 -31.5407 -31.5407 -31.5405 -31.5405 -31.5306 -31.5306 -31.5306 -31.5306 -31.5305 -31.5305 -31.5304 -31.5304 -31.5232 -31.5232 -31.5232 -31.5232 -4.0459 -4.0459 -3.9969 -3.9969 -2.6626 -2.6626 -2.6616 -2.6616 0.9399 0.9399 1.1912 1.1912 1.2638 1.2638 1.3545 1.3545 1.6632 1.6632 1.7410 1.7410 1.8920 1.8920 2.0922 2.0922 2.1345 2.1345 2.1572 2.1572 2.3564 2.3564 2.3856 2.3856 2.4387 2.4387 2.4515 2.4515 2.4734 2.4734 2.5500 2.5500 2.5759 2.5759 2.6893 2.6893 2.7836 2.7836 2.8001 2.8001 2.8281 2.8281 2.8911 2.8911 2.9090 2.9090 2.9345 2.9345 2.9634 2.9634 3.0026 3.0026 3.0363 3.0363 3.0556 3.0556 3.0830 3.0830 3.1001 3.1001 3.1257 3.1257 3.1469 3.1469 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 0.9998 0.9998 0.9993 0.9993 0.9946 0.9946 0.6433 0.6433 0.3260 0.3260 0.0691 0.0691 0.0088 0.0088 0.0005 0.0005 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 0.3333-0.9679 ( 18736 PWs) bands (ev): -58.2661 -58.2661 -58.2661 -58.2661 -58.2660 -58.2660 -58.2659 -58.2659 -58.2598 -58.2598 -58.2597 -58.2597 -34.0454 -34.0454 -34.0454 -34.0454 -34.0453 -34.0453 -34.0452 -34.0452 -34.0366 -34.0366 -34.0366 -34.0366 -31.5524 -31.5524 -31.5522 -31.5522 -31.5521 -31.5521 -31.5521 -31.5521 -31.5407 -31.5407 -31.5406 -31.5406 -31.5306 -31.5306 -31.5306 -31.5306 -31.5303 -31.5303 -31.5303 -31.5303 -31.5233 -31.5233 -31.5232 -31.5232 -3.9904 -3.9904 -3.9578 -3.9578 -2.6188 -2.6188 -2.6181 -2.6181 0.7647 0.7647 1.1330 1.1330 1.3543 1.3543 1.4506 1.4506 1.6637 1.6637 1.7739 1.7739 1.8588 1.8588 1.9909 1.9909 2.0661 2.0661 2.1637 2.1637 2.2550 2.2550 2.3972 2.3972 2.4206 2.4206 2.4319 2.4319 2.4631 2.4631 2.5038 2.5038 2.6480 2.6480 2.8097 2.8097 2.8335 2.8335 2.8557 2.8557 2.8688 2.8688 2.8973 2.8973 2.9093 2.9093 2.9433 2.9433 3.0280 3.0280 3.0317 3.0317 3.0554 3.0554 3.0673 3.0673 3.0966 3.0966 3.0995 3.0995 3.1377 3.1377 3.1991 3.1991 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 0.9986 0.9986 0.9920 0.9920 0.9606 0.9606 0.9031 0.9031 0.5339 0.5339 0.3224 0.3224 0.0376 0.0376 0.0001 0.0001 0.0001 0.0001 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 0.3333-0.0000 ( 18783 PWs) bands (ev): -58.2662 -58.2662 -58.2662 -58.2662 -58.2661 -58.2661 -58.2661 -58.2661 -58.2598 -58.2598 -58.2598 -58.2598 -34.0454 -34.0454 -34.0453 -34.0453 -34.0453 -34.0453 -34.0452 -34.0452 -34.0365 -34.0365 -34.0364 -34.0364 -31.5520 -31.5520 -31.5520 -31.5520 -31.5518 -31.5518 -31.5518 -31.5518 -31.5403 -31.5403 -31.5402 -31.5402 -31.5308 -31.5308 -31.5307 -31.5307 -31.5305 -31.5305 -31.5305 -31.5305 -31.5231 -31.5231 -31.5229 -31.5229 -4.1703 -4.1703 -4.1244 -4.1244 -2.8011 -2.8011 -2.7943 -2.7943 0.6694 0.6694 0.8524 0.8524 1.2338 1.2338 1.7054 1.7054 2.0383 2.0383 2.0662 2.0662 2.1274 2.1274 2.1565 2.1565 2.2712 2.2712 2.3690 2.3690 2.4015 2.4015 2.4177 2.4177 2.4536 2.4536 2.5132 2.5132 2.5592 2.5592 2.6040 2.6040 2.6455 2.6455 2.6574 2.6574 2.7666 2.7666 2.8199 2.8199 2.8476 2.8476 2.8566 2.8566 2.8684 2.8684 2.9134 2.9134 2.9311 2.9311 2.9546 2.9546 2.9726 2.9726 2.9946 2.9946 3.0152 3.0152 3.0553 3.0553 3.0772 3.0772 3.1317 3.1317 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 0.9999 0.9999 0.9971 0.9971 0.9779 0.9779 0.9581 0.9581 0.9057 0.9057 0.2603 0.2603 0.0871 0.0871 0.0167 0.0167 0.0045 0.0045 0.0009 0.0009 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3226 ( 18762 PWs) bands (ev): -58.2661 -58.2661 -58.2661 -58.2661 -58.2661 -58.2661 -58.2661 -58.2661 -58.2598 -58.2598 -58.2598 -58.2598 -34.0454 -34.0454 -34.0453 -34.0453 -34.0452 -34.0452 -34.0452 -34.0452 -34.0365 -34.0365 -34.0364 -34.0364 -31.5521 -31.5521 -31.5521 -31.5521 -31.5519 -31.5519 -31.5519 -31.5519 -31.5404 -31.5404 -31.5403 -31.5403 -31.5308 -31.5308 -31.5307 -31.5307 -31.5305 -31.5305 -31.5304 -31.5304 -31.5231 -31.5231 -31.5230 -31.5230 -4.1251 -4.1251 -4.0857 -4.0857 -2.7609 -2.7609 -2.7560 -2.7560 0.8012 0.8012 0.9800 0.9800 1.2422 1.2422 1.5939 1.5939 1.9193 1.9193 1.9556 1.9556 2.0688 2.0688 2.2280 2.2280 2.2485 2.2485 2.2990 2.2990 2.3480 2.3480 2.3746 2.3746 2.4134 2.4134 2.4702 2.4702 2.5157 2.5157 2.5266 2.5266 2.5737 2.5737 2.6340 2.6340 2.7438 2.7438 2.8184 2.8184 2.8695 2.8695 2.8847 2.8847 2.9073 2.9073 2.9335 2.9335 2.9422 2.9422 2.9688 2.9688 2.9947 2.9947 3.0382 3.0382 3.0538 3.0538 3.0816 3.0816 3.1106 3.1106 3.1323 3.1323 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 0.9974 0.9974 0.8985 0.8985 0.7436 0.7436 0.3536 0.3536 0.0741 0.0741 0.0406 0.0406 0.0060 0.0060 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6453 ( 18741 PWs) bands (ev): -58.2662 -58.2662 -58.2661 -58.2661 -58.2660 -58.2660 -58.2660 -58.2660 -58.2598 -58.2598 -58.2597 -58.2597 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0366 -34.0366 -34.0365 -34.0365 -31.5522 -31.5522 -31.5521 -31.5521 -31.5521 -31.5521 -31.5521 -31.5521 -31.5406 -31.5406 -31.5405 -31.5405 -31.5306 -31.5306 -31.5306 -31.5306 -31.5304 -31.5304 -31.5303 -31.5303 -31.5232 -31.5232 -31.5232 -31.5232 -4.0292 -4.0292 -4.0044 -4.0044 -2.6760 -2.6760 -2.6741 -2.6741 1.0112 1.0112 1.1362 1.1362 1.2916 1.2916 1.3634 1.3634 1.6398 1.6398 1.7423 1.7423 1.9683 1.9683 2.1437 2.1437 2.1711 2.1711 2.2468 2.2468 2.3727 2.3727 2.3902 2.3902 2.4023 2.4023 2.4137 2.4137 2.4440 2.4440 2.4958 2.4958 2.5164 2.5164 2.6273 2.6273 2.7450 2.7450 2.7830 2.7830 2.8649 2.8649 2.8974 2.8974 2.9220 2.9220 2.9560 2.9560 2.9906 2.9906 3.0082 3.0082 3.0235 3.0235 3.0449 3.0449 3.0819 3.0819 3.0948 3.0948 3.1210 3.1210 3.1779 3.1779 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 0.9998 0.9998 0.9252 0.9252 0.5316 0.5316 0.1575 0.1575 0.0151 0.0151 0.0012 0.0012 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.9679 ( 18726 PWs) bands (ev): -58.2661 -58.2661 -58.2661 -58.2661 -58.2659 -58.2659 -58.2659 -58.2659 -58.2598 -58.2598 -58.2596 -58.2596 -34.0454 -34.0454 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0453 -34.0366 -34.0366 -34.0366 -34.0366 -31.5523 -31.5523 -31.5522 -31.5522 -31.5522 -31.5522 -31.5521 -31.5521 -31.5407 -31.5407 -31.5406 -31.5406 -31.5306 -31.5306 -31.5306 -31.5306 -31.5303 -31.5303 -31.5303 -31.5303 -31.5233 -31.5233 -31.5232 -31.5232 -3.9780 -3.9780 -3.9616 -3.9616 -2.6311 -2.6311 -2.6302 -2.6302 0.8613 0.8613 1.0565 1.0565 1.4335 1.4335 1.5046 1.5046 1.6503 1.6503 1.7115 1.7115 1.8633 1.8633 2.0395 2.0395 2.0920 2.0920 2.2151 2.2151 2.3210 2.3210 2.3766 2.3766 2.3952 2.3952 2.4001 2.4001 2.4133 2.4133 2.4848 2.4848 2.5618 2.5618 2.6965 2.6965 2.7204 2.7204 2.7467 2.7467 2.9115 2.9115 2.9330 2.9330 2.9379 2.9379 2.9590 2.9590 3.0279 3.0279 3.0413 3.0413 3.0483 3.0483 3.0747 3.0747 3.0960 3.0960 3.1101 3.1101 3.1144 3.1144 3.1502 3.1502 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 0.2871 0.2871 0.0765 0.0765 0.0547 0.0547 0.0122 0.0122 0.0001 0.0001 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 2.8991 ev ! total energy = -879.41537907 Ry Harris-Foulkes estimate = -879.41537907 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -521.54382224 Ry hartree contribution = 262.12852633 Ry xc contribution = -136.71654552 Ry ewald contribution = -483.28034418 Ry smearing contrib. (-TS) = -0.00319347 Ry convergence has been achieved in 23 iterations Writing output data file Si2Mo3.save init_run : 4.58s CPU 4.81s WALL ( 1 calls) electrons : 293.71s CPU 301.29s WALL ( 1 calls) Called by init_run: wfcinit : 4.00s CPU 4.07s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 249.41s CPU 253.65s WALL ( 24 calls) sum_band : 39.52s CPU 41.16s WALL ( 24 calls) v_of_rho : 0.33s CPU 0.34s WALL ( 24 calls) v_h : 0.02s CPU 0.03s WALL ( 24 calls) v_xc : 0.30s CPU 0.31s WALL ( 24 calls) newd : 4.04s CPU 5.69s WALL ( 24 calls) mix_rho : 0.29s CPU 0.29s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.45s WALL ( 588 calls) cegterg : 240.83s CPU 244.63s WALL ( 288 calls) Called by sum_band: sum_band:bec : 3.55s CPU 3.54s WALL ( 288 calls) addusdens : 1.94s CPU 3.33s WALL ( 24 calls) Called by *egterg: h_psi : 164.20s CPU 165.94s WALL ( 1303 calls) s_psi : 8.53s CPU 8.52s WALL ( 1303 calls) g_psi : 0.22s CPU 0.18s WALL ( 1003 calls) cdiaghg : 49.77s CPU 49.93s WALL ( 1279 calls) cegterg:over : 8.77s CPU 8.75s WALL ( 1003 calls) cegterg:upda : 5.84s CPU 5.95s WALL ( 1003 calls) cegterg:last : 2.38s CPU 2.38s WALL ( 293 calls) cdiaghg:chol : 1.86s CPU 1.94s WALL ( 1279 calls) cdiaghg:inve : 1.49s CPU 1.46s WALL ( 1279 calls) cdiaghg:para : 3.56s CPU 3.74s WALL ( 2558 calls) Called by h_psi: h_psi:vloc : 145.92s CPU 147.34s WALL ( 1303 calls) h_psi:vnl : 18.06s CPU 18.37s WALL ( 1303 calls) add_vuspsi : 9.07s CPU 9.27s WALL ( 1303 calls) General routines calbec : 12.48s CPU 12.61s WALL ( 1591 calls) fft : 1.04s CPU 1.09s WALL ( 738 calls) ffts : 0.21s CPU 0.19s WALL ( 192 calls) fftw : 169.34s CPU 170.73s WALL ( 421436 calls) interpolate : 0.50s CPU 0.50s WALL ( 192 calls) Parallel routines fft_scatter : 111.44s CPU 112.43s WALL ( 422366 calls) PWSCF : 5m 6.30s CPU 5m19.01s WALL This run was terminated on: 7: 8:29 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=