Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0:12 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 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 41 29 8 1965 1170 178 Max 42 30 9 1974 1194 183 Sum 1495 1069 301 70889 42589 6477 bravais-lattice index = 14 lattice parameter (alat) = 8.2222 a.u. unit-cell volume = 732.6465 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 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)= 8.222198 celldm(2)= 1.000000 celldm(3)= 1.521949 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 1.521949 ) 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 0.657052 ) PseudoPot. # 1 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 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 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 Ir 17.00 192.21700 Ir( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) ( -0.7609745 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7609745 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7609745 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7609745 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 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 ) ( -0.7609745 ) isym = 10 inv. 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 ) ( -0.7609745 ) isym = 11 inv. 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 inv. 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 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 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 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1642631), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3285261), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1642631), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3285261), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1642631), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3285261), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1642631), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3285261), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1642631), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3285261), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1642631), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3285261), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1642631), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3285261), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1642631), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3285261), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 70889 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 42589 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 302, 70) NL pseudopotentials 0.63 Mb ( 151, 272) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.02 Mb ( 1974) G-vector shells 0.01 Mb ( 934) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 302, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.58 Mb ( 272, 2, 70) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 57.99639, renormalised to 58.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.15E-04, avg # of iterations = 1.4 total cpu time spent up to now is 18.0 secs total energy = -518.37260656 Ry Harris-Foulkes estimate = -518.67457444 Ry estimated scf accuracy < 0.48152640 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-04, avg # of iterations = 2.8 total cpu time spent up to now is 25.3 secs total energy = -518.41397975 Ry Harris-Foulkes estimate = -518.60157251 Ry estimated scf accuracy < 0.33214964 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-04, avg # of iterations = 2.0 total cpu time spent up to now is 32.1 secs total energy = -518.48754433 Ry Harris-Foulkes estimate = -518.54873833 Ry estimated scf accuracy < 0.15832969 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-04, avg # of iterations = 2.1 total cpu time spent up to now is 38.7 secs total energy = -518.51752498 Ry Harris-Foulkes estimate = -518.51924485 Ry estimated scf accuracy < 0.00423989 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-06, avg # of iterations = 5.1 total cpu time spent up to now is 46.8 secs total energy = -518.51847377 Ry Harris-Foulkes estimate = -518.51849986 Ry estimated scf accuracy < 0.00007055 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 2.9 total cpu time spent up to now is 53.9 secs total energy = -518.51849617 Ry Harris-Foulkes estimate = -518.51849784 Ry estimated scf accuracy < 0.00000454 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-09, avg # of iterations = 2.8 total cpu time spent up to now is 61.0 secs total energy = -518.51849744 Ry Harris-Foulkes estimate = -518.51849753 Ry estimated scf accuracy < 0.00000048 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-10, avg # of iterations = 2.0 total cpu time spent up to now is 67.6 secs total energy = -518.51849752 Ry Harris-Foulkes estimate = -518.51849752 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 3.2 total cpu time spent up to now is 74.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5287 PWs) bands (ev): -77.6489 -77.6489 -77.6489 -77.6489 -44.5395 -44.5395 -44.5385 -44.5385 -31.0962 -31.0962 -31.0943 -31.0943 -31.0667 -31.0667 -31.0592 -31.0592 -0.3363 -0.3363 0.9900 0.9900 6.4624 6.4624 7.1334 7.1334 7.7951 7.7951 7.8343 7.8343 7.8397 7.8397 8.3896 8.3896 8.5959 8.5959 8.8346 8.8346 8.9221 8.9221 9.4525 9.4525 9.5637 9.5637 9.7008 9.7008 11.7099 11.7099 12.1168 12.1168 12.1432 12.1432 13.8667 13.8667 14.1589 14.1589 14.7602 14.7602 15.6883 15.6883 15.7882 15.7882 15.7942 15.7942 16.4098 16.4098 16.7918 16.7918 16.8016 16.8016 18.3042 18.3042 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 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 0.1643 ( 5292 PWs) bands (ev): -77.6490 -77.6490 -77.6489 -77.6489 -44.5393 -44.5393 -44.5388 -44.5388 -31.0959 -31.0959 -31.0946 -31.0946 -31.0656 -31.0656 -31.0603 -31.0603 -0.1797 -0.1797 0.7442 0.7442 6.5876 6.5876 7.0626 7.0626 7.8327 7.8327 7.8566 7.8566 8.1365 8.1365 8.2017 8.2017 8.3456 8.3456 9.0602 9.0602 9.1092 9.1092 9.3828 9.3828 9.6534 9.6534 9.7697 9.7697 11.7529 11.7529 12.1333 12.1333 12.1818 12.1818 13.2951 13.2951 13.6240 13.6240 13.9840 13.9840 15.6674 15.6674 16.1127 16.1127 16.1493 16.1493 16.5246 16.5246 16.8855 16.8855 17.0300 17.0300 18.5704 18.5704 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 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 0.0000-0.3285 ( 5334 PWs) bands (ev): -77.6490 -77.6490 -77.6490 -77.6490 -44.5392 -44.5392 -44.5392 -44.5392 -31.0953 -31.0953 -31.0953 -31.0953 -31.0630 -31.0630 -31.0630 -31.0630 0.2403 0.2403 0.2403 0.2403 6.8492 6.8492 6.8492 6.8492 7.9395 7.9395 7.9395 7.9395 7.9942 7.9942 7.9942 7.9942 8.8507 8.8507 8.8507 8.8507 9.5248 9.5248 9.5248 9.5248 9.5543 9.5543 9.5543 9.5543 12.2587 12.2587 12.2587 12.2587 12.7015 12.7015 12.7015 12.7015 12.7096 12.7096 12.7096 12.7096 16.1220 16.1220 16.1220 16.1220 16.7056 16.7056 16.7056 16.7056 16.9488 16.9488 16.9488 16.9488 19.1910 19.1910 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 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 0.1650-0.0000 ( 5283 PWs) bands (ev): -77.6490 -77.6490 -77.6489 -77.6489 -44.5394 -44.5393 -44.5388 -44.5387 -31.0965 -31.0965 -31.0949 -31.0949 -31.0667 -31.0660 -31.0596 -31.0596 -0.1475 -0.1472 1.0963 1.1487 6.1604 6.2007 6.2972 6.3070 7.1134 7.1661 7.6349 7.6868 7.9966 8.1230 8.2399 8.3762 8.6732 8.7684 9.0640 9.0858 9.2122 9.2822 9.7269 9.8698 9.8720 10.0064 10.2131 10.3322 11.1692 11.3940 11.8818 11.9591 12.1744 12.4148 13.0444 13.1655 14.1785 14.1828 14.8801 15.0028 15.1270 15.3619 15.7038 15.7975 15.8857 16.0120 16.7322 16.8318 16.8611 17.0399 17.7109 17.8723 18.2261 18.2746 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 0.3438 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 0.1650 0.1643 ( 5309 PWs) bands (ev): -77.6490 -77.6490 -77.6489 -77.6489 -44.5394 -44.5393 -44.5389 -44.5389 -31.0963 -31.0963 -31.0951 -31.0951 -31.0657 -31.0651 -31.0607 -31.0606 0.0020 0.0064 0.8706 0.9102 6.1549 6.1946 6.2471 6.2627 7.4333 7.5190 7.6758 7.7260 7.9969 8.0615 8.1951 8.1995 8.6494 8.6593 9.0293 9.1201 9.2814 9.4005 9.7746 9.9286 10.0510 10.0888 10.2382 10.2940 11.2292 11.4338 11.9868 12.0164 12.2802 12.4657 12.6840 12.6974 13.5571 13.5738 14.3110 14.4198 15.3378 15.3846 15.7567 15.8396 16.3520 16.3823 16.9281 16.9345 17.1608 17.2041 17.6812 17.8946 18.3880 18.4740 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 0.7547 0.0898 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 0.1650-0.3285 ( 5336 PWs) bands (ev): -77.6490 -77.6490 -77.6490 -77.6490 -44.5393 -44.5393 -44.5392 -44.5392 -31.0958 -31.0958 -31.0958 -31.0958 -31.0633 -31.0633 -31.0629 -31.0629 0.3999 0.3999 0.4183 0.4183 6.1901 6.1901 6.2262 6.2262 7.7705 7.7705 7.7802 7.7802 7.9275 7.9275 8.0080 8.0080 8.8744 8.8744 8.9700 8.9700 9.5973 9.5973 9.7424 9.7424 10.1795 10.1795 10.1870 10.1870 11.6167 11.6167 11.8301 11.8301 12.5373 12.5373 12.6006 12.6006 13.0727 13.0727 13.3103 13.3103 15.8222 15.8222 15.8344 15.8344 16.8729 16.8729 16.8890 16.8890 17.5005 17.5005 17.7091 17.7091 18.5972 18.5975 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 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 0.3299-0.0000 ( 5319 PWs) bands (ev): -77.6490 -77.6490 -77.6489 -77.6489 -44.5396 -44.5394 -44.5391 -44.5391 -31.0974 -31.0974 -31.0962 -31.0962 -31.0662 -31.0651 -31.0608 -31.0606 0.3819 0.3902 1.4135 1.5054 4.9119 4.9204 5.2406 5.2751 7.2857 7.3270 7.3589 7.4063 7.9293 7.9527 8.1305 8.1936 8.7929 8.9274 9.2033 9.2743 9.6404 9.7051 9.8536 9.9547 10.1987 10.4674 11.2540 11.3160 11.3351 11.4532 11.6653 11.8115 11.9136 12.0125 12.2514 12.4352 13.8628 14.1555 14.2138 14.4877 14.9138 14.9850 16.1529 16.2617 16.3521 16.5211 17.1346 17.2573 17.3031 17.4281 18.2069 18.2617 18.2834 18.5262 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 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 0.3299 0.1643 ( 5329 PWs) bands (ev): -77.6490 -77.6490 -77.6489 -77.6489 -44.5396 -44.5394 -44.5392 -44.5392 -31.0973 -31.0972 -31.0964 -31.0964 -31.0654 -31.0645 -31.0614 -31.0614 0.5197 0.5207 1.2395 1.3086 4.9430 4.9529 5.1739 5.1922 7.3819 7.3902 7.4822 7.4869 7.8563 7.9092 8.1623 8.1646 8.6742 8.8060 9.2908 9.3300 9.7221 9.7960 9.9668 10.0173 10.2842 10.4584 11.1337 11.2007 11.4983 11.5605 11.7231 11.7765 11.9733 12.0843 12.4290 12.6608 13.4789 13.5413 13.8871 14.0714 15.0540 15.1287 15.8526 15.8930 16.7895 16.9193 17.1286 17.2790 17.3372 17.3433 18.1430 18.1669 18.5074 18.6907 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 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 0.3299-0.3285 ( 5338 PWs) bands (ev): -77.6490 -77.6490 -77.6490 -77.6490 -44.5394 -44.5394 -44.5393 -44.5393 -31.0969 -31.0969 -31.0969 -31.0969 -31.0634 -31.0634 -31.0629 -31.0629 0.8577 0.8577 0.8864 0.8864 5.0480 5.0480 5.0518 5.0518 7.5801 7.5801 7.5956 7.5956 7.7894 7.7894 7.7977 7.7977 9.1616 9.1616 9.2037 9.2037 9.9682 9.9682 10.1323 10.1323 10.4643 10.4643 10.5182 10.5182 11.7517 11.7517 11.8332 11.8332 12.5392 12.5392 12.5435 12.5435 13.1251 13.1251 13.2691 13.2691 15.5087 15.5087 15.6515 15.6515 17.1755 17.1755 17.1893 17.1893 17.4726 17.4726 17.5358 17.5358 19.2447 19.2467 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 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 0.4949-0.0000 ( 5333 PWs) bands (ev): -77.6490 -77.6490 -77.6489 -77.6489 -44.5396 -44.5395 -44.5393 -44.5392 -31.0980 -31.0980 -31.0973 -31.0973 -31.0651 -31.0645 -31.0619 -31.0617 1.0842 1.1120 1.6666 1.7493 3.9788 3.9877 4.3639 4.3874 7.1432 7.1540 7.5464 7.5495 7.9339 7.9418 8.3571 8.4281 8.6110 8.8288 9.3443 9.3584 9.5116 9.7316 10.2068 10.2714 10.4519 10.6001 10.6220 10.8109 11.0759 11.3176 11.8987 11.9661 12.1164 12.1487 12.6319 12.6742 13.3996 13.6734 13.7192 13.7599 15.4685 15.6372 16.2790 16.4651 17.0598 17.1375 17.3201 17.3770 18.0239 18.0632 18.1243 18.2560 18.4845 18.5489 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 0.0002 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 0.4949 0.1643 ( 5333 PWs) bands (ev): -77.6490 -77.6490 -77.6489 -77.6489 -44.5396 -44.5395 -44.5393 -44.5393 -31.0979 -31.0979 -31.0975 -31.0975 -31.0646 -31.0641 -31.0623 -31.0622 1.1828 1.1989 1.5960 1.6579 3.9996 4.0067 4.2733 4.2894 7.2252 7.2347 7.4590 7.4687 7.7750 7.7991 8.1062 8.1111 8.9471 9.0938 9.4541 9.5077 9.6563 9.9139 10.2615 10.3403 10.4882 10.6184 10.6271 10.7342 11.4113 11.5135 12.0633 12.1144 12.3210 12.3216 12.5622 12.7312 13.1522 13.2988 13.3324 13.5261 15.2395 15.2903 15.8303 15.8564 17.4385 17.4569 17.4771 17.6218 17.9651 17.9718 18.0584 18.1972 18.4094 18.4365 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 0.9998 0.9902 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 0.4949-0.3285 ( 5316 PWs) bands (ev): -77.6489 -77.6489 -77.6489 -77.6489 -44.5394 -44.5394 -44.5393 -44.5393 -31.0977 -31.0977 -31.0977 -31.0977 -31.0633 -31.0633 -31.0631 -31.0631 1.4050 1.4050 1.4230 1.4230 4.1033 4.1033 4.1099 4.1099 7.4458 7.4458 7.4491 7.4491 7.6536 7.6536 7.6598 7.6598 9.3972 9.3972 9.4712 9.4712 10.1568 10.1568 10.2384 10.2384 10.5381 10.5381 10.6015 10.6015 12.0802 12.0802 12.1666 12.1666 12.4943 12.4943 12.5527 12.5527 12.8749 12.8749 13.0130 13.0130 15.1927 15.1927 15.2452 15.2452 17.7533 17.7533 17.7582 17.7582 17.8895 17.8895 17.9450 17.9450 18.9140 18.9145 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5326 PWs) bands (ev): -77.6490 -77.6490 -77.6489 -77.6489 -44.5396 -44.5394 -44.5391 -44.5390 -31.0972 -31.0972 -31.0959 -31.0959 -31.0664 -31.0654 -31.0605 -31.0603 0.2124 0.2173 1.3184 1.4017 5.3399 5.3706 5.5585 5.5717 6.9433 6.9510 7.2565 7.3575 7.7134 7.8678 8.6223 8.7310 8.8894 9.0102 9.1760 9.2821 9.5451 9.6100 9.7516 9.9369 10.0989 10.2104 11.0478 11.1708 11.2991 11.3839 11.5560 11.8051 12.1989 12.4094 12.5522 12.5565 13.6918 13.8491 14.2851 14.7739 14.8558 14.8860 15.7010 15.8626 16.6256 16.8343 16.8717 17.0751 17.3274 17.4699 18.0186 18.2765 18.2855 18.3362 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 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 = 0.1429 0.2474 0.1643 ( 5308 PWs) bands (ev): -77.6490 -77.6490 -77.6489 -77.6489 -44.5394 -44.5393 -44.5391 -44.5391 -31.0970 -31.0969 -31.0961 -31.0961 -31.0655 -31.0646 -31.0612 -31.0612 0.3538 0.3569 1.1263 1.1891 5.3637 5.3930 5.4951 5.4998 7.0309 7.0564 7.2374 7.3245 7.9709 8.1284 8.4659 8.5631 8.8684 8.9125 9.1570 9.2501 9.5916 9.6255 9.9040 10.0080 10.2346 10.2532 11.0537 11.0573 11.4028 11.5333 11.7044 11.7689 12.1920 12.3088 12.4369 12.6704 13.3273 13.4245 14.1373 14.1986 15.1014 15.1956 15.6338 15.6397 16.6431 16.7915 17.0296 17.0407 17.5079 17.5088 18.0402 18.1984 18.7608 18.8266 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 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 = 0.1429 0.2474-0.3285 ( 5322 PWs) bands (ev): -77.6489 -77.6489 -77.6489 -77.6489 -44.5393 -44.5393 -44.5392 -44.5392 -31.0966 -31.0966 -31.0965 -31.0965 -31.0634 -31.0634 -31.0629 -31.0629 0.7128 0.7128 0.7405 0.7405 5.4109 5.4109 5.4432 5.4432 7.1105 7.1105 7.2412 7.2412 8.2375 8.2375 8.3801 8.3801 9.0011 9.0011 9.1527 9.1527 9.7914 9.7914 10.0176 10.0176 10.4708 10.4708 10.5499 10.5499 11.5903 11.5903 11.7928 11.7928 12.4678 12.4678 12.5453 12.5453 13.1410 13.1410 13.4588 13.4588 15.5170 15.5170 15.6734 15.6734 16.9013 16.9013 17.0503 17.0503 17.7285 17.7285 17.8952 17.8952 18.5331 18.5331 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 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 = 0.1429 0.4124-0.0000 ( 5325 PWs) bands (ev): -77.6490 -77.6490 -77.6489 -77.6489 -44.5396 -44.5395 -44.5392 -44.5392 -31.0979 -31.0979 -31.0971 -31.0971 -31.0656 -31.0645 -31.0617 -31.0614 0.8463 0.8678 1.6362 1.7349 4.3552 4.3822 4.7063 4.7342 6.6140 6.6718 6.7114 6.7966 8.2211 8.3878 8.7144 8.8795 8.9891 9.0564 9.3703 9.4207 9.5932 9.8001 10.0559 10.1185 10.3085 10.4617 10.9062 10.9964 11.5505 11.6172 11.8435 12.0154 12.1685 12.2071 12.3366 12.4807 13.2550 13.3923 13.7212 14.1038 14.8962 15.0751 15.7589 15.9653 17.0442 17.1877 17.4034 17.5055 17.8456 17.9799 18.4288 18.5914 18.7455 18.9862 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 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 = 0.1429 0.4124 0.1643 ( 5333 PWs) bands (ev): -77.6490 -77.6490 -77.6489 -77.6489 -44.5396 -44.5394 -44.5393 -44.5393 -31.0978 -31.0978 -31.0972 -31.0972 -31.0649 -31.0641 -31.0621 -31.0620 0.9642 0.9737 1.5190 1.5929 4.3910 4.4190 4.6344 4.6604 6.5712 6.6241 6.6776 6.7405 8.4252 8.5294 8.6479 8.7421 8.9512 9.0796 9.3811 9.4147 9.6655 9.8532 10.1371 10.2244 10.3633 10.5216 10.9230 10.9604 11.6212 11.7614 12.0385 12.0455 12.2639 12.3148 12.4355 12.5909 13.0370 13.1720 13.6487 13.8811 14.9018 15.0168 15.4786 15.5568 16.9094 17.0873 17.2326 17.3671 18.0031 18.1288 18.3548 18.4700 18.6958 18.7617 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3285 ( 5320 PWs) bands (ev): -77.6489 -77.6489 -77.6489 -77.6489 -44.5394 -44.5394 -44.5393 -44.5393 -31.0976 -31.0976 -31.0974 -31.0974 -31.0634 -31.0634 -31.0630 -31.0630 1.2380 1.2380 1.2683 1.2683 4.4904 4.4904 4.5323 4.5323 6.5645 6.5645 6.6621 6.6621 8.4532 8.4532 8.5921 8.5921 9.2818 9.2818 9.3530 9.3530 10.0540 10.0540 10.2288 10.2288 10.4150 10.4150 10.7118 10.7118 11.9697 11.9697 12.1277 12.1277 12.3254 12.3254 12.4376 12.4376 13.2488 13.2488 13.4255 13.4255 15.0378 15.0378 15.1745 15.1745 16.9754 16.9754 17.2440 17.2440 18.0224 18.0224 18.0827 18.0827 18.5877 18.5879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5344 PWs) bands (ev): -77.6490 -77.6490 -77.6490 -77.6490 -44.5397 -44.5396 -44.5393 -44.5393 -31.0982 -31.0981 -31.0977 -31.0977 -31.0647 -31.0642 -31.0624 -31.0622 1.3732 1.3938 1.7216 1.7373 3.8638 3.9112 4.2996 4.3214 6.4565 6.5120 6.5733 6.5827 8.6336 8.6949 8.9278 8.9321 9.0424 9.0873 9.2865 9.4703 9.5556 9.5564 10.0211 10.3145 10.5289 10.7458 10.7896 10.8816 11.1173 11.3010 11.8773 12.0137 12.0663 12.2482 12.6629 12.8006 13.1120 13.1324 13.5912 13.7763 15.3649 15.4321 16.0062 16.0285 17.2012 17.2597 17.4381 17.4782 18.1729 18.3540 18.7263 18.7870 18.8591 18.9509 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 0.2958 0.0030 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 = 0.1429 0.5774 0.1643 ( 5321 PWs) bands (ev): -77.6489 -77.6489 -77.6489 -77.6489 -44.5395 -44.5395 -44.5393 -44.5393 -31.0981 -31.0981 -31.0977 -31.0977 -31.0642 -31.0639 -31.0626 -31.0625 1.4402 1.4556 1.6921 1.7028 3.8942 3.9346 4.2000 4.2231 6.3880 6.4504 6.5049 6.5287 8.5611 8.5743 8.7364 8.7685 9.2516 9.2548 9.4414 9.5464 9.7368 9.7488 10.0797 10.2900 10.5998 10.7548 10.8212 10.8607 11.3149 11.5083 12.0530 12.2065 12.2791 12.4950 12.5417 12.7351 13.0612 13.0725 13.4122 13.5935 15.0210 15.0794 15.5669 15.5803 17.0755 17.2021 17.3766 17.4936 18.1968 18.2919 18.5932 18.6414 18.8462 19.0305 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 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 = 0.1429 0.5774-0.3285 ( 5320 PWs) bands (ev): -77.6489 -77.6489 -77.6489 -77.6489 -44.5394 -44.5394 -44.5394 -44.5394 -31.0981 -31.0981 -31.0979 -31.0979 -31.0634 -31.0634 -31.0632 -31.0632 1.5753 1.5753 1.6026 1.6026 3.9981 3.9981 4.0556 4.0556 6.3697 6.3697 6.4569 6.4569 8.4694 8.4694 8.6136 8.6136 9.4615 9.4615 9.4962 9.4962 10.0787 10.0787 10.1798 10.1798 10.7057 10.7057 10.7847 10.7847 11.8072 11.8072 12.0116 12.0116 12.5990 12.5990 12.7161 12.7161 13.0681 13.0681 13.2881 13.2881 14.8481 14.8481 14.9295 14.9295 17.1552 17.1552 17.4181 17.4181 18.4595 18.4595 18.5921 18.5922 18.6616 18.6619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5320 PWs) bands (ev): -77.6489 -77.6489 -77.6489 -77.6489 -44.5396 -44.5394 -44.5394 -44.5393 -31.0981 -31.0981 -31.0978 -31.0978 -31.0645 -31.0637 -31.0629 -31.0623 1.4206 1.4695 1.7640 1.8363 3.9361 3.9685 4.4721 4.4808 5.9205 5.9858 5.9914 6.0290 8.7824 8.8542 9.0600 9.0689 9.3178 9.4073 9.4615 9.5546 9.7078 9.8717 9.9169 10.1667 10.7324 10.7464 10.9421 11.0544 11.6089 11.6580 11.7710 11.8106 12.0442 12.3042 12.3657 12.4822 12.6038 12.6977 14.2217 14.4518 14.8307 15.0103 15.4047 15.6383 17.1014 17.1705 17.5156 17.5238 18.3515 18.4401 18.7455 18.7689 18.9545 19.0125 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 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1643 ( 5327 PWs) bands (ev): -77.6490 -77.6490 -77.6489 -77.6489 -44.5396 -44.5394 -44.5394 -44.5394 -31.0982 -31.0982 -31.0979 -31.0979 -31.0642 -31.0635 -31.0630 -31.0627 1.4900 1.5240 1.7368 1.7894 4.0013 4.0318 4.3783 4.3918 5.8357 5.8877 5.9076 5.9372 8.8594 8.8664 9.1623 9.2502 9.2955 9.3669 9.4295 9.5038 9.7341 9.9221 9.9535 10.1874 10.7607 10.8032 11.0113 11.1525 11.5149 11.5224 11.8710 11.9168 12.3336 12.4222 12.5826 12.7154 12.7785 12.9171 14.0005 14.2014 14.7048 14.8194 14.9936 15.1799 16.8648 16.9268 17.3170 17.3268 18.2611 18.3414 18.3906 18.4257 18.9424 19.0565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.4949-0.3285 ( 5334 PWs) bands (ev): -77.6490 -77.6490 -77.6490 -77.6490 -44.5395 -44.5395 -44.5394 -44.5394 -31.0982 -31.0982 -31.0979 -31.0979 -31.0634 -31.0634 -31.0632 -31.0632 1.6264 1.6264 1.6687 1.6687 4.1448 4.1448 4.2321 4.2321 5.7763 5.7763 5.8386 5.8386 8.8914 8.8914 9.1483 9.1483 9.3870 9.3870 9.4511 9.4511 10.0364 10.0364 10.1739 10.1739 10.7621 10.7621 10.9621 10.9621 11.6549 11.6549 11.7857 11.7857 12.7398 12.7398 12.8014 12.8014 13.4319 13.4319 13.5634 13.5634 14.5703 14.5703 14.6246 14.6246 16.7685 16.7685 17.0983 17.0983 18.1653 18.1653 18.3121 18.3121 18.7347 18.7347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.3531 ev ! total energy = -518.51849752 Ry Harris-Foulkes estimate = -518.51849752 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -186.36019818 Ry hartree contribution = 121.93710787 Ry xc contribution = -115.25471248 Ry ewald contribution = -338.84059607 Ry smearing contrib. (-TS) = -0.00009867 Ry convergence has been achieved in 9 iterations Writing output data file Si3Ir.save init_run : 5.42s CPU 2.86s WALL ( 1 calls) electrons : 132.81s CPU 69.96s WALL ( 1 calls) Called by init_run: wfcinit : 4.37s CPU 2.27s WALL ( 1 calls) potinit : 0.13s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 107.16s CPU 56.47s WALL ( 10 calls) sum_band : 21.28s CPU 11.23s WALL ( 10 calls) v_of_rho : 0.19s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.18s CPU 0.09s WALL ( 10 calls) newd : 4.37s CPU 2.26s WALL ( 10 calls) mix_rho : 0.10s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.23s WALL ( 504 calls) cegterg : 101.02s CPU 53.37s WALL ( 240 calls) Called by sum_band: sum_band:bec : 6.98s CPU 3.57s WALL ( 240 calls) addusdens : 1.01s CPU 0.67s WALL ( 10 calls) Called by *egterg: h_psi : 63.46s CPU 33.64s WALL ( 944 calls) s_psi : 8.93s CPU 4.55s WALL ( 944 calls) g_psi : 0.12s CPU 0.05s WALL ( 680 calls) cdiaghg : 22.10s CPU 11.75s WALL ( 896 calls) cegterg:over : 4.04s CPU 2.11s WALL ( 680 calls) cegterg:upda : 2.58s CPU 1.35s WALL ( 680 calls) cegterg:last : 0.87s CPU 0.49s WALL ( 240 calls) cdiaghg:chol : 1.29s CPU 0.67s WALL ( 896 calls) cdiaghg:inve : 0.72s CPU 0.40s WALL ( 896 calls) cdiaghg:para : 1.26s CPU 0.73s WALL ( 1792 calls) Called by h_psi: h_psi:vloc : 46.74s CPU 25.09s WALL ( 944 calls) h_psi:vnl : 16.59s CPU 8.47s WALL ( 944 calls) add_vuspsi : 10.34s CPU 5.26s WALL ( 944 calls) General routines calbec : 8.58s CPU 4.37s WALL ( 1184 calls) fft : 0.30s CPU 0.16s WALL ( 304 calls) ffts : 0.06s CPU 0.03s WALL ( 80 calls) fftw : 53.70s CPU 28.90s WALL ( 216648 calls) interpolate : 0.09s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 28.81s CPU 15.11s WALL ( 217032 calls) PWSCF : 2m22.22s CPU 1m17.73s WALL This run was terminated on: 4: 1:30 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=