Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:49 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 51 51 14 1453 1453 216 Max 52 52 15 1456 1456 220 Sum 1843 1843 517 52345 52345 7823 bravais-lattice index = 14 lattice parameter (alat) = 8.0695 a.u. unit-cell volume = 371.5623 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.069542 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Li 3.00 6.94100 Li( 1.00) Ir 17.00 192.21700 Ir( 1.00) Ga 13.00 69.72300 Ga( 1.00) 6 Sym. Ops. (no inversion) found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 52345 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 378, 44) NL pseudopotentials 0.28 Mb ( 189, 96) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1455) G-vector shells 0.00 Mb ( 391) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 378, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 35.98792, renormalised to 36.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 2.7 total cpu time spent up to now is 23.1 secs total energy = -426.08167426 Ry Harris-Foulkes estimate = -426.14130978 Ry estimated scf accuracy < 0.07571822 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 2.4 total cpu time spent up to now is 32.2 secs total energy = -426.07136527 Ry Harris-Foulkes estimate = -426.16081946 Ry estimated scf accuracy < 0.22740625 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 2.2 total cpu time spent up to now is 40.4 secs total energy = -426.11409405 Ry Harris-Foulkes estimate = -426.12113493 Ry estimated scf accuracy < 0.01786169 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-05, avg # of iterations = 2.0 total cpu time spent up to now is 48.5 secs total energy = -426.11745830 Ry Harris-Foulkes estimate = -426.11765448 Ry estimated scf accuracy < 0.00046631 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 2.5 total cpu time spent up to now is 56.9 secs total energy = -426.11754731 Ry Harris-Foulkes estimate = -426.11754852 Ry estimated scf accuracy < 0.00001046 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 2.9 total cpu time spent up to now is 65.3 secs total energy = -426.11754952 Ry Harris-Foulkes estimate = -426.11754952 Ry estimated scf accuracy < 0.00000013 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-10, avg # of iterations = 2.3 total cpu time spent up to now is 74.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6567 PWs) bands (ev): -80.3630 -80.3630 -47.2383 -47.2383 -34.9404 -34.9404 -34.3826 -34.3826 -33.7424 -33.7424 -33.7424 -33.7424 -3.9102 -3.9102 -3.9102 -3.9102 -3.4734 -3.4734 -3.4466 -3.4466 -3.4466 -3.4466 2.0652 2.0652 7.3690 7.3690 7.3690 7.3690 7.8921 7.8921 9.1348 9.1348 9.1348 9.1348 14.6523 14.6523 15.0977 15.0977 15.0977 15.0977 15.4917 15.4917 16.2411 16.2411 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 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 0.1750 ( 6552 PWs) bands (ev): -80.3630 -80.3630 -47.2384 -47.2384 -34.9402 -34.9402 -34.3840 -34.3840 -33.7425 -33.7425 -33.7416 -33.7416 -3.9131 -3.9103 -3.9103 -3.9071 -3.4726 -3.4726 -3.4491 -3.4473 -3.4473 -3.4420 2.2686 2.2686 7.3255 7.3255 7.3818 7.4483 7.9277 7.9277 8.9951 8.9951 9.0574 9.1657 13.2322 13.2322 14.7478 14.7478 14.9160 14.9959 15.2285 15.2285 16.2131 16.2131 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 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 0.3499 ( 6552 PWs) bands (ev): -80.3630 -80.3630 -47.2386 -47.2386 -34.9397 -34.9397 -34.3872 -34.3872 -33.7429 -33.7429 -33.7399 -33.7399 -3.9137 -3.9106 -3.9106 -3.9062 -3.4708 -3.4708 -3.4488 -3.4488 -3.4475 -3.4386 2.8139 2.8139 7.1285 7.1285 7.4153 7.5017 8.0670 8.0670 8.7955 8.7955 9.1281 9.2752 11.0016 11.0016 13.9336 13.9336 14.2574 14.3762 15.1635 15.1635 16.3235 16.3335 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 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 0.5249 ( 6520 PWs) bands (ev): -80.3630 -80.3630 -47.2387 -47.2387 -34.9392 -34.9392 -34.3898 -34.3898 -33.7431 -33.7431 -33.7385 -33.7385 -3.9114 -3.9109 -3.9109 -3.9081 -3.4692 -3.4692 -3.4502 -3.4502 -3.4430 -3.4390 3.4050 3.4050 6.9063 6.9063 7.4128 7.4483 8.0630 8.0630 8.7047 8.7047 9.4128 9.4824 9.7753 9.7753 13.1043 13.1043 13.5535 13.6096 15.2061 15.2061 16.2277 16.2330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 6552 PWs) bands (ev): -80.3630 -80.3630 -47.2384 -47.2384 -34.9402 -34.9402 -34.3840 -34.3840 -33.7425 -33.7425 -33.7416 -33.7416 -3.9131 -3.9103 -3.9103 -3.9071 -3.4726 -3.4726 -3.4491 -3.4473 -3.4473 -3.4420 2.2686 2.2686 7.3255 7.3255 7.3818 7.4483 7.9277 7.9277 8.9951 8.9951 9.0574 9.1657 13.2322 13.2322 14.7478 14.7478 14.9160 14.9959 15.2285 15.2285 16.2131 16.2131 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 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 0.1166 ( 6555 PWs) bands (ev): -80.3630 -80.3630 -47.2384 -47.2384 -34.9401 -34.9401 -34.3845 -34.3845 -33.7428 -33.7428 -33.7412 -33.7412 -3.9127 -3.9127 -3.9077 -3.9077 -3.4724 -3.4724 -3.4492 -3.4492 -3.4432 -3.4432 2.3397 2.3397 7.3070 7.3070 7.4606 7.4606 7.9296 7.9296 8.8628 8.8628 9.1886 9.1886 13.3975 13.3975 13.9805 13.9805 14.2486 14.2486 15.3062 15.3062 16.7283 16.7283 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 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 0.2916 ( 6550 PWs) bands (ev): -80.3630 -80.3630 -47.2386 -47.2386 -34.9396 -34.9396 -34.3880 -34.3862 -33.7432 -33.7432 -33.7407 -33.7387 -3.9142 -3.9123 -3.9088 -3.9057 -3.4712 -3.4709 -3.4498 -3.4490 -3.4444 -3.4394 2.7818 2.7900 7.1370 7.1737 7.4904 7.5655 8.0573 8.0642 8.6693 8.7143 9.1868 9.2868 11.4810 11.5855 12.8947 12.9462 13.5896 13.7884 16.0076 16.0083 16.3787 16.4501 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 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 0.4666 ( 6565 PWs) bands (ev): -80.3630 -80.3630 -47.2388 -47.2388 -34.9391 -34.9391 -34.3920 -34.3879 -33.7439 -33.7436 -33.7401 -33.7359 -3.9140 -3.9123 -3.9092 -3.9056 -3.4696 -3.4693 -3.4507 -3.4490 -3.4426 -3.4386 3.4040 3.4293 6.9294 6.9496 7.4646 7.5191 8.1023 8.1074 8.7274 8.7495 9.3254 9.4053 9.9074 9.9146 12.3417 12.4123 12.8487 12.9673 15.8615 15.8917 16.8238 16.9378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 6553 PWs) bands (ev): -80.3630 -80.3630 -47.2388 -47.2388 -34.9390 -34.9389 -34.3934 -34.3883 -33.7443 -33.7437 -33.7399 -33.7348 -3.9135 -3.9132 -3.9073 -3.9069 -3.4691 -3.4687 -3.4511 -3.4492 -3.4412 -3.4393 3.6527 3.6907 6.8767 6.9024 7.4215 7.4258 8.0314 8.0779 8.5853 8.6954 9.4194 9.4560 9.5669 9.7735 11.9563 12.1367 12.8239 12.9273 15.6696 15.6830 17.0054 17.0224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 6558 PWs) bands (ev): -80.3630 -80.3630 -47.2387 -47.2387 -34.9393 -34.9393 -34.3912 -34.3870 -33.7440 -33.7434 -33.7403 -33.7364 -3.9145 -3.9122 -3.9089 -3.9055 -3.4704 -3.4694 -3.4496 -3.4494 -3.4450 -3.4380 3.1879 3.2114 7.0505 7.0649 7.4144 7.4741 8.1048 8.1397 8.6357 8.6914 9.3214 9.3627 10.3518 10.4032 12.0786 12.2214 13.8907 14.0284 15.4793 15.4916 16.9057 16.9163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 6539 PWs) bands (ev): -80.3630 -80.3630 -47.2385 -47.2385 -34.9399 -34.9398 -34.3869 -34.3851 -33.7432 -33.7429 -33.7411 -33.7394 -3.9143 -3.9105 -3.9104 -3.9057 -3.4719 -3.4711 -3.4497 -3.4474 -3.4473 -3.4396 2.5892 2.5971 7.2186 7.2557 7.4153 7.5013 8.0176 8.0207 8.7354 8.8120 9.1260 9.2513 12.0372 12.2348 12.8285 13.0667 15.1445 15.2683 15.4065 15.4144 16.2719 16.3194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 6552 PWs) bands (ev): -80.3630 -80.3630 -47.2386 -47.2386 -34.9397 -34.9397 -34.3872 -34.3872 -33.7429 -33.7429 -33.7399 -33.7399 -3.9137 -3.9106 -3.9106 -3.9062 -3.4708 -3.4708 -3.4488 -3.4488 -3.4475 -3.4386 2.8139 2.8139 7.1285 7.1285 7.4153 7.5017 8.0670 8.0670 8.7955 8.7955 9.1281 9.2752 11.0016 11.0016 13.9336 13.9336 14.2574 14.3762 15.1635 15.1635 16.3176 16.3322 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 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 0.0583 ( 6550 PWs) bands (ev): -80.3630 -80.3630 -47.2386 -47.2386 -34.9396 -34.9396 -34.3880 -34.3862 -33.7432 -33.7432 -33.7407 -33.7387 -3.9142 -3.9123 -3.9088 -3.9057 -3.4712 -3.4709 -3.4498 -3.4490 -3.4444 -3.4394 2.7818 2.7900 7.1370 7.1737 7.4904 7.5655 8.0573 8.0642 8.6693 8.7143 9.1868 9.2868 11.4810 11.5855 12.8947 12.9462 13.5896 13.7884 16.0076 16.0083 16.3787 16.4501 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 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 0.2333 ( 6534 PWs) bands (ev): -80.3630 -80.3630 -47.2387 -47.2387 -34.9391 -34.9391 -34.3888 -34.3888 -33.7436 -33.7436 -33.7388 -33.7388 -3.9136 -3.9136 -3.9067 -3.9067 -3.4705 -3.4705 -3.4495 -3.4495 -3.4401 -3.4401 3.1232 3.1232 6.9601 6.9601 7.7310 7.7310 8.1831 8.1831 8.5753 8.5753 9.3097 9.3097 11.3560 11.3560 11.9754 11.9754 12.1133 12.1133 15.8448 15.8448 16.5806 16.5806 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 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 0.4082 ( 6538 PWs) bands (ev): -80.3630 -80.3630 -47.2388 -47.2388 -34.9386 -34.9386 -34.3932 -34.3890 -33.7443 -33.7441 -33.7396 -33.7353 -3.9137 -3.9133 -3.9085 -3.9049 -3.4697 -3.4693 -3.4511 -3.4477 -3.4390 -3.4390 3.6947 3.7224 6.6622 6.6752 7.7839 7.7909 8.3420 8.3536 8.7135 8.7962 9.2761 9.3733 9.9341 9.9784 11.1612 11.2089 11.6114 11.7479 16.1752 16.1762 16.7479 16.7508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 6566 PWs) bands (ev): -80.3630 -80.3630 -47.2389 -47.2389 -34.9384 -34.9384 -34.3960 -34.3885 -33.7454 -33.7444 -33.7398 -33.7327 -3.9148 -3.9140 -3.9074 -3.9041 -3.4690 -3.4684 -3.4522 -3.4464 -3.4412 -3.4375 4.0729 4.1411 6.6149 6.6625 7.6110 7.6239 8.1156 8.3161 8.5733 8.6388 9.2257 9.3000 9.6116 9.7973 10.8475 11.0883 11.6085 11.7411 16.0296 16.0349 17.8274 17.8617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 6559 PWs) bands (ev): -80.3630 -80.3630 -47.2388 -47.2388 -34.9387 -34.9387 -34.3950 -34.3876 -33.7455 -33.7441 -33.7399 -33.7332 -3.9149 -3.9145 -3.9056 -3.9056 -3.4691 -3.4687 -3.4514 -3.4477 -3.4430 -3.4374 3.7624 3.8208 6.9457 7.0242 7.3297 7.3615 8.0464 8.2934 8.5508 8.6254 9.1534 9.2806 9.9944 10.4494 10.7330 10.8016 12.6675 12.8059 15.7784 15.7874 18.3605 18.3768 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 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 6558 PWs) bands (ev): -80.3630 -80.3630 -47.2387 -47.2387 -34.9393 -34.9393 -34.3912 -34.3870 -33.7440 -33.7434 -33.7403 -33.7364 -3.9145 -3.9122 -3.9089 -3.9055 -3.4704 -3.4694 -3.4496 -3.4494 -3.4450 -3.4380 3.1879 3.2114 7.0505 7.0649 7.4144 7.4741 8.1048 8.1397 8.6357 8.6914 9.3214 9.3627 10.3518 10.4032 12.0786 12.2214 13.8907 14.0284 15.4793 15.4916 16.9057 16.9164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 6520 PWs) bands (ev): -80.3630 -80.3630 -47.2387 -47.2387 -34.9392 -34.9392 -34.3898 -34.3898 -33.7431 -33.7431 -33.7385 -33.7385 -3.9114 -3.9109 -3.9109 -3.9081 -3.4692 -3.4692 -3.4502 -3.4502 -3.4430 -3.4390 3.4050 3.4050 6.9063 6.9063 7.4128 7.4483 8.0630 8.0630 8.7047 8.7047 9.4128 9.4824 9.7753 9.7753 13.1043 13.1043 13.5535 13.6096 15.2061 15.2061 16.2277 16.2330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6565 PWs) bands (ev): -80.3630 -80.3630 -47.2388 -47.2388 -34.9391 -34.9391 -34.3920 -34.3879 -33.7439 -33.7436 -33.7401 -33.7359 -3.9140 -3.9123 -3.9092 -3.9056 -3.4696 -3.4693 -3.4507 -3.4490 -3.4426 -3.4386 3.4040 3.4293 6.9294 6.9496 7.4646 7.5191 8.1023 8.1074 8.7274 8.7495 9.3254 9.4053 9.9074 9.9146 12.3417 12.4123 12.8487 12.9673 15.8615 15.8917 16.8238 16.9378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 6538 PWs) bands (ev): -80.3630 -80.3630 -47.2388 -47.2388 -34.9386 -34.9386 -34.3932 -34.3890 -33.7443 -33.7441 -33.7396 -33.7353 -3.9137 -3.9133 -3.9085 -3.9049 -3.4697 -3.4693 -3.4511 -3.4477 -3.4390 -3.4390 3.6947 3.7224 6.6622 6.6752 7.7839 7.7909 8.3420 8.3536 8.7135 8.7962 9.2761 9.3733 9.9341 9.9784 11.1612 11.2089 11.6114 11.7479 16.1752 16.1762 16.7480 16.7508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 6558 PWs) bands (ev): -80.3630 -80.3630 -47.2389 -47.2389 -34.9381 -34.9381 -34.3925 -34.3925 -33.7442 -33.7442 -33.7371 -33.7371 -3.9124 -3.9124 -3.9076 -3.9076 -3.4691 -3.4691 -3.4493 -3.4493 -3.4375 -3.4375 4.1731 4.1731 6.2191 6.2191 8.1638 8.1638 8.5841 8.5841 8.9889 8.9889 9.4548 9.4548 9.7088 9.7088 10.2992 10.2992 10.5237 10.5237 16.1904 16.1904 16.4070 16.4070 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 0.9095 0.9095 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 6561 PWs) bands (ev): -80.3630 -80.3630 -47.2389 -47.2389 -34.9380 -34.9380 -34.3955 -34.3904 -33.7448 -33.7445 -33.7391 -33.7338 -3.9133 -3.9128 -3.9091 -3.9047 -3.4693 -3.4682 -3.4518 -3.4461 -3.4398 -3.4363 4.3860 4.4418 6.1345 6.1571 8.1656 8.2682 8.4042 8.4548 8.8058 8.8282 9.2235 9.2671 9.5512 9.6845 10.2887 10.3845 10.6203 10.6639 16.2261 16.2343 16.7528 16.7551 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 0.0083 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 6566 PWs) bands (ev): -80.3630 -80.3630 -47.2389 -47.2389 -34.9384 -34.9384 -34.3960 -34.3885 -33.7454 -33.7444 -33.7398 -33.7327 -3.9148 -3.9140 -3.9074 -3.9041 -3.4690 -3.4684 -3.4522 -3.4464 -3.4412 -3.4375 4.0729 4.1411 6.6149 6.6625 7.6110 7.6239 8.1156 8.3161 8.5733 8.6388 9.2257 9.3000 9.6116 9.7973 10.8475 11.0883 11.6085 11.7411 16.0296 16.0349 17.8274 17.8617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 6553 PWs) bands (ev): -80.3630 -80.3630 -47.2388 -47.2388 -34.9390 -34.9389 -34.3934 -34.3883 -33.7443 -33.7437 -33.7399 -33.7348 -3.9135 -3.9132 -3.9073 -3.9069 -3.4691 -3.4687 -3.4511 -3.4492 -3.4412 -3.4393 3.6527 3.6907 6.8767 6.9024 7.4215 7.4258 8.0314 8.0779 8.5853 8.6954 9.4194 9.4560 9.5669 9.7735 11.9563 12.1367 12.8239 12.9273 15.6696 15.6830 17.0054 17.0223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 6550 PWs) bands (ev): -80.3630 -80.3630 -47.2386 -47.2386 -34.9396 -34.9396 -34.3880 -34.3862 -33.7432 -33.7432 -33.7407 -33.7387 -3.9142 -3.9123 -3.9088 -3.9057 -3.4712 -3.4709 -3.4498 -3.4490 -3.4444 -3.4394 2.7818 2.7900 7.1370 7.1737 7.4904 7.5655 8.0573 8.0642 8.6693 8.7143 9.1868 9.2868 11.4810 11.5855 12.8947 12.9462 13.5896 13.7884 16.0076 16.0083 16.3787 16.4501 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 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 ( 6539 PWs) bands (ev): -80.3630 -80.3630 -47.2385 -47.2385 -34.9399 -34.9398 -34.3869 -34.3851 -33.7432 -33.7429 -33.7411 -33.7394 -3.9143 -3.9105 -3.9104 -3.9057 -3.4719 -3.4711 -3.4497 -3.4474 -3.4473 -3.4396 2.5892 2.5971 7.2186 7.2557 7.4153 7.5013 8.0176 8.0207 8.7354 8.8120 9.1260 9.2513 12.0372 12.2348 12.8285 13.0667 15.1445 15.2683 15.4065 15.4144 16.2719 16.3194 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 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 0.3499 ( 6535 PWs) bands (ev): -80.3630 -80.3630 -47.2387 -47.2387 -34.9391 -34.9390 -34.3919 -34.3873 -33.7443 -33.7437 -33.7402 -33.7358 -3.9145 -3.9130 -3.9085 -3.9047 -3.4703 -3.4696 -3.4506 -3.4484 -3.4426 -3.4384 3.2940 3.3200 6.9638 7.0084 7.5073 7.5754 8.1870 8.2612 8.5368 8.6770 9.3034 9.3734 10.4943 10.5568 11.4184 11.6219 12.9052 13.1650 16.2688 16.3170 16.7586 16.8097 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 0.9887 0.4692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 6557 PWs) bands (ev): -80.3630 -80.3630 -47.2389 -47.2388 -34.9386 -34.9386 -34.3952 -34.3880 -33.7453 -33.7442 -33.7399 -33.7332 -3.9150 -3.9136 -3.9079 -3.9040 -3.4693 -3.4684 -3.4520 -3.4473 -3.4408 -3.4386 3.8532 3.9102 6.8425 6.8997 7.3414 7.4352 8.1391 8.3029 8.6093 8.6899 9.2105 9.4006 9.6308 9.9458 10.9493 11.1786 12.1851 12.3912 16.1622 16.2613 17.2541 17.5369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 6565 PWs) bands (ev): -80.3630 -80.3630 -47.2388 -47.2388 -34.9391 -34.9391 -34.3920 -34.3879 -33.7439 -33.7436 -33.7401 -33.7359 -3.9140 -3.9123 -3.9092 -3.9056 -3.4696 -3.4693 -3.4507 -3.4490 -3.4426 -3.4386 3.4040 3.4293 6.9294 6.9496 7.4646 7.5191 8.1023 8.1074 8.7274 8.7495 9.3254 9.4053 9.9074 9.9146 12.3417 12.4123 12.8487 12.9673 15.8615 15.8917 16.8238 16.9378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 6558 PWs) bands (ev): -80.3630 -80.3630 -47.2387 -47.2387 -34.9393 -34.9393 -34.3912 -34.3870 -33.7440 -33.7434 -33.7403 -33.7364 -3.9145 -3.9122 -3.9089 -3.9055 -3.4704 -3.4694 -3.4496 -3.4494 -3.4450 -3.4380 3.1879 3.2114 7.0505 7.0649 7.4144 7.4741 8.1048 8.1397 8.6357 8.6914 9.3214 9.3627 10.3518 10.4032 12.0786 12.2214 13.8907 14.0284 15.4793 15.4916 16.9057 16.9164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 6535 PWs) bands (ev): -80.3630 -80.3630 -47.2387 -47.2387 -34.9391 -34.9390 -34.3919 -34.3873 -33.7443 -33.7437 -33.7402 -33.7358 -3.9145 -3.9130 -3.9085 -3.9047 -3.4703 -3.4696 -3.4506 -3.4484 -3.4426 -3.4384 3.2940 3.3200 6.9638 7.0084 7.5073 7.5754 8.1870 8.2612 8.5368 8.6770 9.3034 9.3734 10.4943 10.5568 11.4184 11.6219 12.9052 13.1650 16.2688 16.3170 16.7586 16.8097 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 0.9887 0.4692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 6538 PWs) bands (ev): -80.3630 -80.3630 -47.2388 -47.2388 -34.9386 -34.9386 -34.3932 -34.3890 -33.7443 -33.7441 -33.7396 -33.7353 -3.9137 -3.9133 -3.9085 -3.9049 -3.4697 -3.4693 -3.4511 -3.4477 -3.4390 -3.4390 3.6947 3.7224 6.6622 6.6752 7.7839 7.7909 8.3420 8.3536 8.7135 8.7962 9.2761 9.3733 9.9341 9.9784 11.1612 11.2089 11.6114 11.7479 16.1752 16.1762 16.7479 16.7508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 6587 PWs) bands (ev): -80.3630 -80.3630 -47.2389 -47.2389 -34.9382 -34.9382 -34.3959 -34.3892 -33.7452 -33.7445 -33.7396 -33.7331 -3.9147 -3.9124 -3.9095 -3.9034 -3.4696 -3.4681 -3.4524 -3.4454 -3.4402 -3.4374 4.1828 4.2433 6.4279 6.4537 7.6768 7.8305 8.3233 8.5938 8.7772 8.8755 9.0728 9.4184 9.6163 9.8255 10.1968 10.3436 11.2658 11.4904 16.4968 16.5279 16.8499 16.8588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 6582 PWs) bands (ev): -80.3630 -80.3630 -47.2389 -47.2389 -34.9382 -34.9382 -34.3970 -34.3885 -33.7459 -33.7446 -33.7398 -33.7318 -3.9159 -3.9129 -3.9089 -3.9024 -3.4696 -3.4676 -3.4531 -3.4442 -3.4416 -3.4375 4.2682 4.3546 6.6316 6.7018 7.2816 7.3792 8.1571 8.4888 8.6862 8.8832 9.1209 9.3338 9.7011 9.9888 10.0536 10.3609 11.5087 11.6952 16.4477 16.5117 17.6366 17.7332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 6557 PWs) bands (ev): -80.3630 -80.3630 -47.2389 -47.2388 -34.9386 -34.9386 -34.3952 -34.3880 -33.7453 -33.7442 -33.7399 -33.7332 -3.9150 -3.9136 -3.9079 -3.9040 -3.4693 -3.4684 -3.4520 -3.4473 -3.4408 -3.4386 3.8532 3.9102 6.8425 6.8997 7.3414 7.4352 8.1391 8.3029 8.6093 8.6899 9.2105 9.4006 9.6308 9.9458 10.9493 11.1786 12.1851 12.3912 16.1622 16.2613 17.2541 17.5370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 6553 PWs) bands (ev): -80.3630 -80.3630 -47.2388 -47.2388 -34.9390 -34.9389 -34.3934 -34.3883 -33.7443 -33.7437 -33.7399 -33.7348 -3.9135 -3.9132 -3.9073 -3.9069 -3.4691 -3.4687 -3.4511 -3.4492 -3.4412 -3.4393 3.6527 3.6907 6.8767 6.9024 7.4215 7.4258 8.0314 8.0779 8.5853 8.6954 9.4194 9.4560 9.5669 9.7735 11.9563 12.1367 12.8239 12.9273 15.6696 15.6830 17.0054 17.0224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 6557 PWs) bands (ev): -80.3630 -80.3630 -47.2389 -47.2388 -34.9386 -34.9386 -34.3952 -34.3880 -33.7453 -33.7442 -33.7399 -33.7332 -3.9150 -3.9136 -3.9079 -3.9040 -3.4693 -3.4684 -3.4520 -3.4473 -3.4408 -3.4386 3.8532 3.9102 6.8425 6.8997 7.3414 7.4352 8.1391 8.3029 8.6093 8.6899 9.2105 9.4006 9.6308 9.9458 10.9493 11.1786 12.1851 12.3912 16.1622 16.2613 17.2541 17.5370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 6587 PWs) bands (ev): -80.3630 -80.3630 -47.2389 -47.2389 -34.9382 -34.9382 -34.3959 -34.3892 -33.7452 -33.7445 -33.7396 -33.7331 -3.9147 -3.9124 -3.9095 -3.9034 -3.4696 -3.4681 -3.4524 -3.4454 -3.4402 -3.4374 4.1828 4.2433 6.4279 6.4537 7.6768 7.8305 8.3233 8.5938 8.7772 8.8755 9.0728 9.4184 9.6163 9.8255 10.1968 10.3436 11.2658 11.4904 16.4968 16.5279 16.8499 16.8588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 6561 PWs) bands (ev): -80.3630 -80.3630 -47.2389 -47.2389 -34.9380 -34.9380 -34.3955 -34.3904 -33.7448 -33.7445 -33.7391 -33.7338 -3.9133 -3.9128 -3.9091 -3.9047 -3.4693 -3.4682 -3.4518 -3.4461 -3.4398 -3.4363 4.3860 4.4418 6.1345 6.1571 8.1656 8.2682 8.4042 8.4548 8.8058 8.8282 9.2235 9.2671 9.5512 9.6845 10.2887 10.3845 10.6203 10.6639 16.2261 16.2343 16.7528 16.7551 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 0.0083 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 6566 PWs) bands (ev): -80.3630 -80.3630 -47.2389 -47.2389 -34.9384 -34.9384 -34.3960 -34.3885 -33.7454 -33.7444 -33.7398 -33.7327 -3.9148 -3.9140 -3.9074 -3.9041 -3.4690 -3.4684 -3.4522 -3.4464 -3.4412 -3.4375 4.0729 4.1411 6.6149 6.6625 7.6110 7.6239 8.1156 8.3161 8.5733 8.6388 9.2257 9.3000 9.6116 9.7973 10.8475 11.0883 11.6085 11.7411 16.0296 16.0349 17.8274 17.8617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 6557 PWs) bands (ev): -80.3630 -80.3630 -47.2389 -47.2388 -34.9386 -34.9386 -34.3952 -34.3880 -33.7453 -33.7442 -33.7399 -33.7332 -3.9150 -3.9136 -3.9079 -3.9040 -3.4693 -3.4684 -3.4520 -3.4473 -3.4408 -3.4386 3.8532 3.9102 6.8425 6.8997 7.3414 7.4352 8.1391 8.3029 8.6093 8.6899 9.2105 9.4006 9.6308 9.9458 10.9493 11.1786 12.1851 12.3912 16.1622 16.2613 17.2541 17.5369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 6559 PWs) bands (ev): -80.3630 -80.3630 -47.2388 -47.2388 -34.9387 -34.9387 -34.3950 -34.3876 -33.7455 -33.7441 -33.7399 -33.7332 -3.9149 -3.9145 -3.9056 -3.9056 -3.4691 -3.4687 -3.4514 -3.4477 -3.4430 -3.4374 3.7624 3.8208 6.9457 7.0242 7.3297 7.3615 8.0464 8.2934 8.5508 8.6254 9.1534 9.2806 9.9944 10.4494 10.7330 10.8016 12.6675 12.8059 15.7784 15.7874 18.3605 18.3766 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 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 6582 PWs) bands (ev): -80.3630 -80.3630 -47.2389 -47.2389 -34.9382 -34.9382 -34.3970 -34.3885 -33.7459 -33.7446 -33.7398 -33.7318 -3.9159 -3.9129 -3.9089 -3.9024 -3.4696 -3.4676 -3.4531 -3.4442 -3.4416 -3.4375 4.2682 4.3546 6.6316 6.7018 7.2816 7.3792 8.1571 8.4888 8.6862 8.8832 9.1209 9.3338 9.7011 9.9888 10.0536 10.3609 11.5087 11.6952 16.4477 16.5117 17.6366 17.7332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5551 ev ! total energy = -426.11754955 Ry Harris-Foulkes estimate = -426.11754955 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -205.40750417 Ry hartree contribution = 121.81814043 Ry xc contribution = -89.13070663 Ry ewald contribution = -253.39741393 Ry smearing contrib. (-TS) = -0.00006525 Ry convergence has been achieved in 7 iterations Writing output data file Li2GaIr.save init_run : 7.16s CPU 3.76s WALL ( 1 calls) electrons : 131.51s CPU 67.89s WALL ( 1 calls) Called by init_run: wfcinit : 6.25s CPU 3.25s WALL ( 1 calls) potinit : 0.08s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 110.07s CPU 56.74s WALL ( 8 calls) sum_band : 19.74s CPU 10.26s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.08s CPU 0.04s WALL ( 8 calls) newd : 1.46s CPU 0.75s WALL ( 8 calls) mix_rho : 0.13s CPU 0.07s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.20s WALL ( 748 calls) cegterg : 106.80s CPU 55.05s WALL ( 352 calls) Called by sum_band: sum_band:bec : 2.58s CPU 1.35s WALL ( 352 calls) addusdens : 0.67s CPU 0.41s WALL ( 8 calls) Called by *egterg: h_psi : 85.52s CPU 44.25s WALL ( 1322 calls) s_psi : 2.83s CPU 1.42s WALL ( 1322 calls) g_psi : 0.14s CPU 0.05s WALL ( 926 calls) cdiaghg : 16.07s CPU 8.26s WALL ( 1234 calls) cegterg:over : 2.49s CPU 1.28s WALL ( 926 calls) cegterg:upda : 2.13s CPU 1.07s WALL ( 926 calls) cegterg:last : 0.79s CPU 0.40s WALL ( 352 calls) cdiaghg:chol : 0.92s CPU 0.47s WALL ( 1234 calls) cdiaghg:inve : 0.32s CPU 0.19s WALL ( 1234 calls) cdiaghg:para : 0.87s CPU 0.44s WALL ( 2468 calls) Called by h_psi: h_psi:vloc : 79.60s CPU 41.17s WALL ( 1322 calls) h_psi:vnl : 5.76s CPU 2.99s WALL ( 1322 calls) add_vuspsi : 3.21s CPU 1.65s WALL ( 1322 calls) General routines calbec : 3.18s CPU 1.77s WALL ( 1674 calls) fft : 0.20s CPU 0.11s WALL ( 154 calls) fftw : 90.70s CPU 46.85s WALL ( 194956 calls) Parallel routines fft_scatter : 30.15s CPU 15.29s WALL ( 195110 calls) PWSCF : 2m23.46s CPU 1m17.90s WALL This run was terminated on: 4: 1: 7 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=