Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 6 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 58 58 16 1796 1796 268 Max 59 59 17 1802 1802 273 Sum 2107 2107 595 64767 64767 9721 bravais-lattice index = 14 lattice parameter (alat) = 8.6602 a.u. unit-cell volume = 459.2642 (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)= 8.660159 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 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. # 3 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Li 3.00 6.94100 Li( 1.00) Ir 17.00 192.21700 Ir( 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: 64767 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 456, 44) NL pseudopotentials 0.33 Mb ( 228, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1802) G-vector shells 0.00 Mb ( 476) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 456, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 35.98770, 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: 4.2 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 = 5.00E-04, avg # of iterations = 2.8 total cpu time spent up to now is 24.1 secs total energy = -395.13127523 Ry Harris-Foulkes estimate = -395.27039210 Ry estimated scf accuracy < 0.16840467 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-04, avg # of iterations = 3.2 total cpu time spent up to now is 34.6 secs total energy = -395.05655758 Ry Harris-Foulkes estimate = -395.42369229 Ry estimated scf accuracy < 1.19947881 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-04, avg # of iterations = 2.5 total cpu time spent up to now is 44.0 secs total energy = -395.22857557 Ry Harris-Foulkes estimate = -395.23283264 Ry estimated scf accuracy < 0.01010732 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-05, avg # of iterations = 2.6 total cpu time spent up to now is 53.5 secs total energy = -395.23077695 Ry Harris-Foulkes estimate = -395.23091018 Ry estimated scf accuracy < 0.00029690 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-07, avg # of iterations = 2.5 total cpu time spent up to now is 62.9 secs total energy = -395.23084217 Ry Harris-Foulkes estimate = -395.23084244 Ry estimated scf accuracy < 0.00000819 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 70.9 secs total energy = -395.23084316 Ry Harris-Foulkes estimate = -395.23084317 Ry estimated scf accuracy < 0.00000023 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-10, avg # of iterations = 3.0 total cpu time spent up to now is 81.4 secs total energy = -395.23084326 Ry Harris-Foulkes estimate = -395.23084326 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-11, avg # of iterations = 2.0 total cpu time spent up to now is 89.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7991 PWs) bands (ev): -81.2375 -81.2375 -48.1094 -48.1094 -36.4888 -36.4888 -35.7974 -35.7974 -34.6080 -34.6080 -34.6080 -34.6080 -4.8856 -4.8856 -4.8856 -4.8856 -4.0715 -4.0715 -4.0263 -4.0263 -4.0263 -4.0263 1.9184 1.9184 6.8725 6.8725 6.8725 6.8725 7.3816 7.3816 8.3932 8.3932 8.3932 8.3932 13.3149 13.3149 13.7417 13.7417 13.7417 13.7417 14.2941 14.2941 14.5138 14.5138 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 ( 8051 PWs) bands (ev): -81.2375 -81.2375 -48.1094 -48.1094 -36.4888 -36.4888 -35.7976 -35.7976 -34.6080 -34.6080 -34.6080 -34.6080 -4.8886 -4.8852 -4.8852 -4.8820 -4.0697 -4.0697 -4.0285 -4.0274 -4.0274 -4.0198 2.1109 2.1109 6.8230 6.8230 6.8651 6.9389 7.3977 7.3977 8.2742 8.2742 8.3312 8.4371 11.8219 11.8219 13.2387 13.2387 13.4572 13.5066 13.9525 13.9525 14.6091 14.6091 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 ( 8075 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4887 -36.4887 -35.7980 -35.7980 -34.6081 -34.6081 -34.6080 -34.6080 -4.8889 -4.8845 -4.8845 -4.8806 -4.0658 -4.0658 -4.0301 -4.0301 -4.0247 -4.0139 2.6405 2.6405 6.5837 6.5837 6.8803 6.9765 7.5109 7.5109 8.0474 8.0474 8.3811 8.5262 9.7986 9.7986 12.4953 12.4953 12.8605 12.9466 13.8272 13.8272 14.5990 14.5995 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 ( 8092 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4886 -36.4886 -35.7984 -35.7984 -34.6082 -34.6082 -34.6080 -34.6080 -4.8861 -4.8840 -4.8840 -4.8824 -4.0627 -4.0627 -4.0323 -4.0323 -4.0178 -4.0130 3.2536 3.2536 6.2097 6.2097 6.8873 6.9281 7.5380 7.5380 7.8282 7.8282 8.5830 8.6513 8.8275 8.8275 11.8484 11.8484 12.3413 12.3858 13.8044 13.8044 14.3724 14.3787 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 ( 8051 PWs) bands (ev): -81.2375 -81.2375 -48.1094 -48.1094 -36.4888 -36.4888 -35.7976 -35.7976 -34.6080 -34.6080 -34.6080 -34.6080 -4.8886 -4.8852 -4.8852 -4.8820 -4.0697 -4.0697 -4.0285 -4.0274 -4.0274 -4.0198 2.1109 2.1109 6.8230 6.8230 6.8651 6.9389 7.3977 7.3977 8.2742 8.2742 8.3312 8.4371 11.8219 11.8219 13.2387 13.2387 13.4572 13.5066 13.9525 13.9525 14.6091 14.6091 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 ( 8080 PWs) bands (ev): -81.2375 -81.2375 -48.1094 -48.1094 -36.4888 -36.4888 -35.7977 -35.7977 -34.6081 -34.6081 -34.6080 -34.6080 -4.8880 -4.8880 -4.8823 -4.8823 -4.0692 -4.0692 -4.0292 -4.0292 -4.0218 -4.0218 2.1774 2.1774 6.8038 6.8038 6.9392 6.9392 7.3911 7.3911 8.1999 8.1999 8.4166 8.4166 12.0460 12.0460 12.5157 12.5157 12.7421 12.7421 13.7614 13.7614 15.0625 15.0625 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 ( 8102 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4887 -36.4887 -35.7982 -35.7979 -34.6083 -34.6082 -34.6080 -34.6078 -4.8891 -4.8869 -4.8827 -4.8796 -4.0667 -4.0658 -4.0296 -4.0294 -4.0229 -4.0155 2.6036 2.6080 6.6303 6.6605 6.9361 7.0188 7.4764 7.4846 8.0158 8.0667 8.3821 8.5005 10.2475 10.3261 11.5509 11.5958 12.1556 12.2824 14.1854 14.2216 14.8520 14.8988 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 ( 8088 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4886 -36.4886 -35.7987 -35.7981 -34.6085 -34.6084 -34.6080 -34.6076 -4.8881 -4.8865 -4.8826 -4.8788 -4.0637 -4.0621 -4.0318 -4.0300 -4.0187 -4.0133 3.2359 3.2508 6.3319 6.3390 6.9084 6.9728 7.5421 7.5428 7.8890 7.9178 8.4997 8.5931 8.9178 8.9311 11.0896 11.1494 11.5179 11.5789 14.1907 14.1917 15.1145 15.2360 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 ( 8120 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4885 -36.4885 -35.7989 -35.7982 -34.6087 -34.6084 -34.6080 -34.6075 -4.8876 -4.8870 -4.8807 -4.8800 -4.0626 -4.0606 -4.0329 -4.0301 -4.0164 -4.0139 3.5101 3.5346 6.1629 6.1982 6.8856 6.8916 7.4452 7.5303 7.7628 7.8130 8.5944 8.6116 8.6759 8.8221 10.7482 10.8487 11.5692 11.6408 14.0625 14.0704 15.1906 15.2072 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 ( 8107 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4886 -36.4886 -35.7986 -35.7980 -34.6086 -34.6083 -34.6080 -34.6076 -4.8892 -4.8859 -4.8825 -4.8791 -4.0648 -4.0625 -4.0310 -4.0297 -4.0222 -4.0129 3.0139 3.0275 6.4849 6.4854 6.8709 6.9405 7.5167 7.5582 7.9172 7.9334 8.4827 8.5632 9.2602 9.3130 10.8289 10.8978 12.4783 12.5752 13.9778 14.0021 15.0587 15.0603 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 ( 8100 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4887 -36.4887 -35.7980 -35.7978 -34.6083 -34.6081 -34.6080 -34.6078 -4.8895 -4.8850 -4.8848 -4.8800 -4.0679 -4.0666 -4.0295 -4.0279 -4.0265 -4.0161 2.4191 2.4234 6.7114 6.7425 6.8785 6.9719 7.4508 7.4574 8.0761 8.1322 8.3565 8.4887 10.7565 10.8860 11.4734 11.6165 13.6654 13.7644 13.9580 13.9921 14.6121 14.6492 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 ( 8075 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4887 -36.4887 -35.7980 -35.7980 -34.6081 -34.6081 -34.6080 -34.6080 -4.8889 -4.8845 -4.8845 -4.8806 -4.0658 -4.0658 -4.0301 -4.0301 -4.0247 -4.0139 2.6405 2.6405 6.5837 6.5837 6.8803 6.9765 7.5109 7.5109 8.0474 8.0474 8.3811 8.5262 9.7986 9.7986 12.4953 12.4953 12.8605 12.9466 13.8272 13.8272 14.5991 14.5997 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 ( 8102 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4887 -36.4887 -35.7982 -35.7979 -34.6083 -34.6082 -34.6080 -34.6078 -4.8891 -4.8869 -4.8827 -4.8796 -4.0667 -4.0658 -4.0296 -4.0294 -4.0229 -4.0155 2.6036 2.6080 6.6303 6.6605 6.9361 7.0188 7.4764 7.4846 8.0158 8.0667 8.3821 8.5005 10.2475 10.3261 11.5509 11.5958 12.1556 12.2824 14.1854 14.2216 14.8520 14.8988 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 ( 8120 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4886 -36.4886 -35.7983 -35.7983 -34.6083 -34.6083 -34.6079 -34.6079 -4.8883 -4.8883 -4.8800 -4.8800 -4.0652 -4.0652 -4.0293 -4.0293 -4.0165 -4.0165 2.9260 2.9260 6.4826 6.4826 7.1298 7.1298 7.5394 7.5394 7.9823 7.9823 8.4623 8.4623 10.1594 10.1594 10.6998 10.6999 10.8256 10.8256 13.9089 13.9089 14.6154 14.6154 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 ( 8104 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4885 -36.4885 -35.7988 -35.7983 -34.6086 -34.6085 -34.6080 -34.6075 -4.8880 -4.8875 -4.8817 -4.8772 -4.0632 -4.0625 -4.0312 -4.0272 -4.0146 -4.0141 3.5033 3.5194 6.1766 6.1806 7.1468 7.1707 7.6558 7.6691 8.0029 8.0282 8.4075 8.5251 8.9457 8.9627 10.0180 10.0814 10.3693 10.4414 14.1599 14.1810 14.7984 14.8107 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 ( 8113 PWs) bands (ev): -81.2375 -81.2375 -48.1096 -48.1095 -36.4885 -36.4885 -35.7992 -35.7982 -34.6090 -34.6086 -34.6080 -34.6072 -4.8888 -4.8877 -4.8808 -4.8761 -4.0616 -4.0602 -4.0330 -4.0248 -4.0175 -4.0126 3.9278 3.9746 6.0165 6.0882 6.9652 6.9779 7.3929 7.6285 7.8121 7.8253 8.4323 8.4711 8.6849 8.8540 9.6998 9.8442 10.4204 10.5205 14.1384 14.1563 15.8352 15.8716 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 ( 8126 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4885 -36.4885 -35.7991 -35.7981 -34.6090 -34.6085 -34.6079 -34.6072 -4.8895 -4.8878 -4.8788 -4.8783 -4.0625 -4.0599 -4.0327 -4.0261 -4.0208 -4.0124 3.6007 3.6382 6.3292 6.4450 6.7429 6.8011 7.3580 7.6193 7.8286 7.8533 8.4190 8.4722 8.8883 9.3256 9.6298 9.6713 11.3405 11.4421 14.0565 14.0794 16.5572 16.6681 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 0.3299-0.2916 ( 8107 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4886 -36.4886 -35.7986 -35.7980 -34.6086 -34.6083 -34.6080 -34.6076 -4.8892 -4.8859 -4.8825 -4.8791 -4.0648 -4.0625 -4.0310 -4.0297 -4.0222 -4.0129 3.0139 3.0275 6.4849 6.4854 6.8709 6.9405 7.5167 7.5582 7.9172 7.9334 8.4827 8.5632 9.2602 9.3130 10.8289 10.8978 12.4783 12.5752 13.9778 14.0021 15.0587 15.0603 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 ( 8092 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4886 -36.4886 -35.7984 -35.7984 -34.6082 -34.6082 -34.6080 -34.6080 -4.8861 -4.8840 -4.8840 -4.8824 -4.0627 -4.0627 -4.0323 -4.0323 -4.0178 -4.0130 3.2536 3.2536 6.2097 6.2097 6.8873 6.9281 7.5380 7.5380 7.8282 7.8282 8.5830 8.6513 8.8275 8.8275 11.8484 11.8484 12.3413 12.3858 13.8044 13.8044 14.3724 14.3787 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 ( 8088 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4886 -36.4886 -35.7987 -35.7981 -34.6085 -34.6084 -34.6080 -34.6076 -4.8881 -4.8865 -4.8826 -4.8788 -4.0637 -4.0621 -4.0318 -4.0300 -4.0187 -4.0133 3.2359 3.2508 6.3319 6.3390 6.9084 6.9728 7.5421 7.5428 7.8890 7.9178 8.4997 8.5931 8.9178 8.9311 11.0896 11.1494 11.5179 11.5789 14.1907 14.1917 15.1145 15.2359 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 ( 8104 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4885 -36.4885 -35.7988 -35.7983 -34.6086 -34.6085 -34.6080 -34.6075 -4.8880 -4.8875 -4.8817 -4.8772 -4.0632 -4.0625 -4.0312 -4.0272 -4.0146 -4.0141 3.5033 3.5194 6.1766 6.1806 7.1468 7.1707 7.6558 7.6691 8.0029 8.0282 8.4075 8.5251 8.9457 8.9627 10.0180 10.0814 10.3693 10.4414 14.1599 14.1810 14.7984 14.8107 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 ( 8136 PWs) bands (ev): -81.2375 -81.2375 -48.1096 -48.1096 -36.4884 -36.4884 -35.7987 -35.7987 -34.6085 -34.6085 -34.6079 -34.6079 -4.8871 -4.8871 -4.8794 -4.8794 -4.0625 -4.0625 -4.0289 -4.0289 -4.0116 -4.0116 3.9864 3.9864 5.7385 5.7385 7.4329 7.4329 7.7578 7.7578 8.2687 8.2687 8.5637 8.5637 8.7452 8.7452 9.3147 9.3147 9.4766 9.4766 14.0361 14.0361 14.3896 14.3896 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 0.2913 0.2913 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 8110 PWs) bands (ev): -81.2375 -81.2375 -48.1096 -48.1096 -36.4884 -36.4884 -35.7991 -35.7985 -34.6087 -34.6086 -34.6081 -34.6074 -4.8884 -4.8856 -4.8824 -4.8761 -4.0616 -4.0615 -4.0320 -4.0249 -4.0145 -4.0103 4.2501 4.2916 5.5871 5.6231 7.4202 7.4597 7.5990 7.6515 8.0242 8.0474 8.4111 8.4350 8.6606 8.8049 9.2494 9.3743 9.4978 9.5895 14.1606 14.1773 14.7250 14.7298 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 0.9987 0.0797 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 8113 PWs) bands (ev): -81.2375 -81.2375 -48.1096 -48.1095 -36.4885 -36.4885 -35.7992 -35.7982 -34.6090 -34.6086 -34.6080 -34.6072 -4.8888 -4.8877 -4.8808 -4.8761 -4.0616 -4.0602 -4.0330 -4.0248 -4.0175 -4.0126 3.9278 3.9746 6.0165 6.0882 6.9652 6.9779 7.3929 7.6285 7.8121 7.8253 8.4323 8.4711 8.6849 8.8540 9.6998 9.8442 10.4204 10.5205 14.1384 14.1563 15.8352 15.8717 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 ( 8120 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4885 -36.4885 -35.7989 -35.7982 -34.6087 -34.6084 -34.6080 -34.6075 -4.8876 -4.8870 -4.8807 -4.8800 -4.0626 -4.0606 -4.0329 -4.0301 -4.0164 -4.0139 3.5101 3.5346 6.1629 6.1982 6.8856 6.8916 7.4452 7.5303 7.7628 7.8130 8.5944 8.6116 8.6759 8.8221 10.7482 10.8487 11.5692 11.6408 14.0625 14.0704 15.1906 15.2072 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 ( 8102 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4887 -36.4887 -35.7982 -35.7979 -34.6083 -34.6082 -34.6080 -34.6078 -4.8891 -4.8869 -4.8827 -4.8796 -4.0667 -4.0658 -4.0296 -4.0294 -4.0229 -4.0155 2.6036 2.6080 6.6303 6.6605 6.9361 7.0188 7.4764 7.4846 8.0158 8.0667 8.3821 8.5005 10.2475 10.3261 11.5509 11.5958 12.1556 12.2824 14.1854 14.2216 14.8520 14.8988 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 ( 8100 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4887 -36.4887 -35.7980 -35.7978 -34.6083 -34.6081 -34.6080 -34.6078 -4.8895 -4.8850 -4.8848 -4.8800 -4.0679 -4.0666 -4.0295 -4.0279 -4.0265 -4.0161 2.4191 2.4234 6.7114 6.7425 6.8785 6.9719 7.4508 7.4574 8.0761 8.1322 8.3565 8.4887 10.7566 10.8860 11.4734 11.6165 13.6654 13.7644 13.9581 13.9921 14.6121 14.6492 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 ( 8089 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4886 -36.4886 -35.7986 -35.7981 -34.6086 -34.6084 -34.6080 -34.6075 -4.8890 -4.8872 -4.8820 -4.8778 -4.0645 -4.0628 -4.0309 -4.0283 -4.0199 -4.0137 3.1087 3.1235 6.4506 6.4820 6.9375 7.0149 7.5499 7.6004 7.8997 7.9744 8.4522 8.5418 9.3841 9.4507 10.2452 10.3547 11.5052 11.6911 14.6509 14.7381 14.7962 14.8494 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 0.9973 0.7345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 8115 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4885 -36.4885 -35.7991 -35.7982 -34.6089 -34.6085 -34.6080 -34.6072 -4.8884 -4.8880 -4.8812 -4.8764 -4.0621 -4.0604 -4.0329 -4.0265 -4.0172 -4.0138 3.6960 3.7328 6.2179 6.2835 6.7939 6.8809 7.4395 7.6445 7.8265 7.8657 8.4289 8.5561 8.6932 8.9481 9.8344 9.9680 10.8683 11.0139 14.5309 14.6312 15.2571 15.4742 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 ( 8088 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4886 -36.4886 -35.7987 -35.7981 -34.6085 -34.6084 -34.6080 -34.6076 -4.8881 -4.8865 -4.8826 -4.8788 -4.0637 -4.0621 -4.0318 -4.0300 -4.0187 -4.0133 3.2359 3.2508 6.3319 6.3390 6.9084 6.9728 7.5421 7.5428 7.8890 7.9178 8.4997 8.5931 8.9178 8.9311 11.0896 11.1494 11.5179 11.5789 14.1907 14.1917 15.1145 15.2360 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 ( 8107 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4886 -36.4886 -35.7986 -35.7980 -34.6086 -34.6083 -34.6080 -34.6076 -4.8892 -4.8859 -4.8825 -4.8791 -4.0648 -4.0625 -4.0310 -4.0297 -4.0222 -4.0129 3.0139 3.0275 6.4850 6.4854 6.8709 6.9405 7.5167 7.5582 7.9172 7.9334 8.4827 8.5632 9.2601 9.3130 10.8289 10.8978 12.4783 12.5752 13.9777 14.0021 15.0587 15.0603 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 ( 8089 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4886 -36.4886 -35.7986 -35.7981 -34.6086 -34.6084 -34.6080 -34.6075 -4.8890 -4.8872 -4.8820 -4.8778 -4.0645 -4.0628 -4.0309 -4.0283 -4.0199 -4.0137 3.1087 3.1235 6.4506 6.4821 6.9375 7.0149 7.5499 7.6004 7.8997 7.9744 8.4522 8.5418 9.3841 9.4507 10.2452 10.3547 11.5052 11.6911 14.6509 14.7381 14.7962 14.8494 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 0.9973 0.7345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 8104 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4885 -36.4885 -35.7988 -35.7983 -34.6086 -34.6085 -34.6080 -34.6075 -4.8880 -4.8875 -4.8817 -4.8772 -4.0632 -4.0625 -4.0312 -4.0272 -4.0146 -4.0141 3.5033 3.5194 6.1766 6.1806 7.1468 7.1707 7.6558 7.6691 8.0029 8.0282 8.4075 8.5251 8.9457 8.9627 10.0180 10.0814 10.3693 10.4414 14.1599 14.1810 14.7984 14.8107 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 ( 8118 PWs) bands (ev): -81.2375 -81.2375 -48.1096 -48.1095 -36.4884 -36.4884 -35.7992 -35.7983 -34.6089 -34.6086 -34.6081 -34.6073 -4.8887 -4.8862 -4.8829 -4.8751 -4.0616 -4.0612 -4.0326 -4.0240 -4.0155 -4.0125 4.0246 4.0650 5.8891 5.9264 7.0321 7.1925 7.5371 7.8097 7.9228 8.0816 8.3119 8.5473 8.6790 8.8755 9.2024 9.3097 10.0465 10.1924 14.6464 14.6698 14.7743 14.7935 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 ( 8099 PWs) bands (ev): -81.2375 -81.2375 -48.1096 -48.1095 -36.4884 -36.4884 -35.7993 -35.7982 -34.6091 -34.6086 -34.6080 -34.6071 -4.8891 -4.8872 -4.8822 -4.8741 -4.0610 -4.0600 -4.0335 -4.0213 -4.0189 -4.0130 4.1355 4.1980 5.9997 6.1041 6.6994 6.7872 7.4118 7.7328 7.8556 8.0514 8.3379 8.5021 8.7181 8.9983 9.0918 9.2771 10.2343 10.3473 14.6886 14.7323 15.6704 15.7468 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 ( 8115 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4885 -36.4885 -35.7991 -35.7982 -34.6089 -34.6085 -34.6080 -34.6072 -4.8884 -4.8880 -4.8812 -4.8764 -4.0621 -4.0604 -4.0329 -4.0265 -4.0172 -4.0138 3.6960 3.7328 6.2179 6.2835 6.7939 6.8809 7.4395 7.6445 7.8265 7.8657 8.4289 8.5561 8.6932 8.9481 9.8344 9.9680 10.8683 11.0139 14.5309 14.6312 15.2571 15.4742 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 ( 8120 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4885 -36.4885 -35.7989 -35.7982 -34.6087 -34.6084 -34.6080 -34.6075 -4.8876 -4.8870 -4.8807 -4.8800 -4.0626 -4.0606 -4.0329 -4.0301 -4.0164 -4.0139 3.5101 3.5346 6.1629 6.1982 6.8856 6.8916 7.4452 7.5303 7.7628 7.8130 8.5944 8.6116 8.6759 8.8221 10.7482 10.8487 11.5692 11.6408 14.0625 14.0704 15.1906 15.2072 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 ( 8115 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4885 -36.4885 -35.7991 -35.7982 -34.6089 -34.6085 -34.6080 -34.6072 -4.8884 -4.8880 -4.8812 -4.8764 -4.0621 -4.0604 -4.0329 -4.0265 -4.0172 -4.0138 3.6960 3.7328 6.2179 6.2835 6.7939 6.8809 7.4395 7.6445 7.8265 7.8657 8.4289 8.5561 8.6932 8.9481 9.8344 9.9680 10.8683 11.0139 14.5309 14.6312 15.2571 15.4742 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 ( 8118 PWs) bands (ev): -81.2375 -81.2375 -48.1096 -48.1095 -36.4884 -36.4884 -35.7992 -35.7983 -34.6089 -34.6086 -34.6081 -34.6073 -4.8887 -4.8862 -4.8829 -4.8751 -4.0616 -4.0612 -4.0326 -4.0240 -4.0155 -4.0125 4.0246 4.0650 5.8891 5.9264 7.0321 7.1925 7.5371 7.8097 7.9228 8.0816 8.3119 8.5473 8.6790 8.8755 9.2023 9.3097 10.0465 10.1924 14.6464 14.6698 14.7743 14.7935 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 ( 8110 PWs) bands (ev): -81.2375 -81.2375 -48.1096 -48.1096 -36.4884 -36.4884 -35.7991 -35.7985 -34.6087 -34.6086 -34.6081 -34.6074 -4.8884 -4.8856 -4.8824 -4.8761 -4.0616 -4.0615 -4.0320 -4.0249 -4.0145 -4.0103 4.2501 4.2916 5.5871 5.6231 7.4202 7.4597 7.5990 7.6515 8.0242 8.0474 8.4111 8.4350 8.6606 8.8049 9.2494 9.3743 9.4978 9.5895 14.1606 14.1773 14.7250 14.7298 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 0.9987 0.0797 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 8113 PWs) bands (ev): -81.2375 -81.2375 -48.1096 -48.1095 -36.4885 -36.4885 -35.7992 -35.7982 -34.6090 -34.6086 -34.6080 -34.6072 -4.8888 -4.8877 -4.8808 -4.8761 -4.0616 -4.0602 -4.0330 -4.0248 -4.0175 -4.0126 3.9278 3.9746 6.0165 6.0882 6.9652 6.9779 7.3929 7.6285 7.8121 7.8253 8.4323 8.4711 8.6849 8.8540 9.6998 9.8442 10.4204 10.5205 14.1384 14.1563 15.8352 15.8716 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 ( 8115 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4885 -36.4885 -35.7991 -35.7982 -34.6089 -34.6085 -34.6080 -34.6072 -4.8884 -4.8880 -4.8812 -4.8764 -4.0621 -4.0604 -4.0329 -4.0265 -4.0172 -4.0138 3.6960 3.7328 6.2179 6.2835 6.7939 6.8809 7.4395 7.6445 7.8265 7.8657 8.4289 8.5561 8.6932 8.9481 9.8344 9.9680 10.8683 11.0139 14.5309 14.6312 15.2571 15.4742 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 ( 8126 PWs) bands (ev): -81.2375 -81.2375 -48.1095 -48.1095 -36.4885 -36.4885 -35.7991 -35.7981 -34.6090 -34.6085 -34.6079 -34.6072 -4.8895 -4.8878 -4.8788 -4.8783 -4.0625 -4.0599 -4.0327 -4.0261 -4.0208 -4.0124 3.6007 3.6382 6.3292 6.4450 6.7429 6.8011 7.3580 7.6193 7.8286 7.8533 8.4190 8.4722 8.8883 9.3256 9.6298 9.6713 11.3405 11.4421 14.0564 14.0794 16.5576 16.6677 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 = 0.2857-0.6598-0.2916 ( 8099 PWs) bands (ev): -81.2375 -81.2375 -48.1096 -48.1095 -36.4884 -36.4884 -35.7993 -35.7982 -34.6091 -34.6086 -34.6080 -34.6071 -4.8891 -4.8872 -4.8822 -4.8741 -4.0610 -4.0600 -4.0335 -4.0213 -4.0189 -4.0130 4.1355 4.1980 5.9997 6.1041 6.6994 6.7872 7.4118 7.7328 7.8556 8.0514 8.3379 8.5021 8.7181 8.9983 9.0918 9.2771 10.2343 10.3473 14.6886 14.7323 15.6704 15.7468 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 9.4645 ev ! total energy = -395.23084326 Ry Harris-Foulkes estimate = -395.23084326 Ry estimated scf accuracy < 8.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -163.08241043 Ry hartree contribution = 95.65034311 Ry xc contribution = -91.68282837 Ry ewald contribution = -236.11587451 Ry smearing contrib. (-TS) = -0.00007306 Ry convergence has been achieved in 8 iterations Writing output data file Li2InIr.save init_run : 7.80s CPU 4.05s WALL ( 1 calls) electrons : 160.65s CPU 83.34s WALL ( 1 calls) Called by init_run: wfcinit : 6.72s CPU 3.46s WALL ( 1 calls) potinit : 0.09s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 132.46s CPU 68.52s WALL ( 9 calls) sum_band : 26.27s CPU 13.70s WALL ( 9 calls) v_of_rho : 0.11s CPU 0.05s WALL ( 9 calls) v_h : 0.02s CPU 0.00s WALL ( 9 calls) v_xc : 0.10s CPU 0.05s WALL ( 9 calls) newd : 1.99s CPU 1.14s WALL ( 9 calls) mix_rho : 0.09s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.28s WALL ( 836 calls) cegterg : 128.03s CPU 66.26s WALL ( 396 calls) Called by sum_band: sum_band:bec : 2.98s CPU 1.53s WALL ( 396 calls) addusdens : 1.06s CPU 0.67s WALL ( 9 calls) Called by *egterg: h_psi : 100.25s CPU 52.07s WALL ( 1522 calls) s_psi : 3.56s CPU 1.77s WALL ( 1522 calls) g_psi : 0.14s CPU 0.08s WALL ( 1082 calls) cdiaghg : 18.96s CPU 9.74s WALL ( 1434 calls) cegterg:over : 3.55s CPU 1.81s WALL ( 1082 calls) cegterg:upda : 3.11s CPU 1.58s WALL ( 1082 calls) cegterg:last : 1.02s CPU 0.54s WALL ( 396 calls) cdiaghg:chol : 1.02s CPU 0.56s WALL ( 1434 calls) cdiaghg:inve : 0.46s CPU 0.24s WALL ( 1434 calls) cdiaghg:para : 1.12s CPU 0.52s WALL ( 2868 calls) Called by h_psi: h_psi:vloc : 92.67s CPU 48.16s WALL ( 1522 calls) h_psi:vnl : 7.30s CPU 3.77s WALL ( 1522 calls) add_vuspsi : 3.91s CPU 2.01s WALL ( 1522 calls) General routines calbec : 4.55s CPU 2.34s WALL ( 1918 calls) fft : 0.38s CPU 0.19s WALL ( 173 calls) fftw : 107.39s CPU 55.77s WALL ( 220316 calls) Parallel routines fft_scatter : 46.36s CPU 24.35s WALL ( 220489 calls) PWSCF : 2m53.50s CPU 1m34.19s WALL This run was terminated on: 4: 1:40 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=