Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:56:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized 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 50 50 14 1429 1429 216 Max 51 51 15 1434 1434 220 Sum 1813 1813 511 51493 51493 7799 bravais-lattice index = 14 lattice parameter (alat) = 8.0321 a.u. unit-cell volume = 366.4179 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 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)= 8.032127 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Rh 17.00 102.90550 Rh( 1.00) Al 3.00 26.98150 Al( 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: 51493 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 370, 34) NL pseudopotentials 0.27 Mb ( 185, 96) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1430) G-vector shells 0.00 Mb ( 389) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 370, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.10 Mb ( 96, 2, 34) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 25.98803, renormalised to 26.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 6.3 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 total cpu time spent up to now is 13.0 secs total energy = -261.18642005 Ry Harris-Foulkes estimate = -261.43435045 Ry estimated scf accuracy < 0.30558423 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 3.3 total cpu time spent up to now is 21.0 secs total energy = -260.97831611 Ry Harris-Foulkes estimate = -261.82063485 Ry estimated scf accuracy < 3.01432467 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 2.6 total cpu time spent up to now is 28.3 secs total energy = -261.37735478 Ry Harris-Foulkes estimate = -261.37945860 Ry estimated scf accuracy < 0.00639112 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 3.0 total cpu time spent up to now is 35.0 secs total energy = -261.37875975 Ry Harris-Foulkes estimate = -261.37878127 Ry estimated scf accuracy < 0.00006684 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-07, avg # of iterations = 3.9 total cpu time spent up to now is 42.8 secs total energy = -261.37879695 Ry Harris-Foulkes estimate = -261.37879911 Ry estimated scf accuracy < 0.00000369 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 49.4 secs total energy = -261.37879726 Ry Harris-Foulkes estimate = -261.37879751 Ry estimated scf accuracy < 0.00000064 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 2.0 total cpu time spent up to now is 55.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev): -68.8775 -68.8775 -39.4924 -39.4924 -36.6559 -36.6559 -36.2194 -36.2194 -35.5943 -35.5943 -35.5943 -35.5943 1.5553 1.5553 5.9730 5.9730 5.9730 5.9730 6.1476 6.1476 7.0959 7.0959 7.0959 7.0959 12.5564 12.5564 12.6756 12.6756 12.6756 12.6756 14.5776 14.5801 14.5885 14.5885 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 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 ( 6453 PWs) bands (ev): -68.8775 -68.8775 -39.4927 -39.4927 -36.6555 -36.6555 -36.2207 -36.2207 -35.5944 -35.5944 -35.5937 -35.5937 1.7550 1.7550 5.9368 5.9368 6.0180 6.0330 6.1956 6.1956 7.0126 7.0126 7.0448 7.0681 11.2417 11.2417 12.5222 12.5222 12.5602 12.5749 14.3720 14.3720 14.4617 14.4627 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 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 ( 6441 PWs) bands (ev): -68.8775 -68.8775 -39.4933 -39.4933 -36.6547 -36.6547 -36.2235 -36.2235 -35.5947 -35.5947 -35.5922 -35.5922 2.2973 2.2973 5.7914 5.7914 6.0574 6.0767 6.2849 6.2849 6.9729 6.9729 7.0924 7.1229 9.1816 9.1816 12.1108 12.1108 12.1737 12.1945 13.9417 13.9417 13.9487 13.9598 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 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 ( 6481 PWs) bands (ev): -68.8774 -68.8774 -39.4938 -39.4938 -36.6540 -36.6540 -36.2259 -36.2259 -35.5949 -35.5949 -35.5910 -35.5910 2.9049 2.9049 5.6472 5.6472 6.0171 6.0242 6.2366 6.2366 7.1211 7.1211 7.3009 7.3137 7.7954 7.7954 11.5528 11.5528 11.6720 11.6818 13.6218 13.6231 13.7076 13.7077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 6453 PWs) bands (ev): -68.8775 -68.8775 -39.4927 -39.4927 -36.6555 -36.6555 -36.2207 -36.2207 -35.5944 -35.5944 -35.5937 -35.5937 1.7550 1.7550 5.9368 5.9368 6.0180 6.0330 6.1956 6.1956 7.0126 7.0126 7.0448 7.0681 11.2417 11.2417 12.5222 12.5222 12.5602 12.5749 14.3720 14.3720 14.4617 14.4617 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 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 ( 6447 PWs) bands (ev): -68.8775 -68.8775 -39.4928 -39.4928 -36.6554 -36.6554 -36.2211 -36.2211 -35.5946 -35.5946 -35.5933 -35.5933 1.8246 1.8246 5.9437 5.9437 6.0577 6.0577 6.2077 6.2077 6.8515 6.8515 7.1632 7.1632 11.4642 11.4642 11.5919 11.5919 12.9224 12.9224 13.1578 13.1578 15.0833 15.0834 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 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 ( 6456 PWs) bands (ev): -68.8775 -68.8775 -39.4933 -39.4932 -36.6547 -36.6546 -36.2243 -36.2226 -35.5950 -35.5949 -35.5929 -35.5913 2.2651 2.2671 5.8250 5.8379 6.1152 6.1367 6.3160 6.3266 6.7454 6.7540 7.2135 7.2240 9.7688 9.7855 10.8692 10.8710 12.0678 12.1104 13.5682 13.5774 14.8611 14.8830 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 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 ( 6464 PWs) bands (ev): -68.8774 -68.8774 -39.4940 -39.4936 -36.6539 -36.6538 -36.2279 -36.2241 -35.5954 -35.5953 -35.5923 -35.5889 2.9037 2.9097 5.6692 5.6794 6.0683 6.0762 6.3084 6.3099 7.0307 7.0400 7.3132 7.3151 8.0593 8.0650 10.5939 10.5965 11.0562 11.0973 13.7853 13.7867 14.8434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 6451 PWs) bands (ev): -68.8774 -68.8774 -39.4942 -39.4937 -36.6536 -36.6536 -36.2292 -36.2244 -35.5957 -35.5953 -35.5922 -35.5881 3.1722 3.1813 5.6439 5.6461 6.0046 6.0065 6.2848 6.2949 7.0763 7.1150 7.3113 7.3639 7.5906 7.6977 10.3158 10.3567 10.9934 11.0145 13.8191 13.8191 14.4886 14.4919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 6451 PWs) bands (ev): -68.8775 -68.8775 -39.4938 -39.4935 -36.6542 -36.6541 -36.2271 -36.2233 -35.5955 -35.5951 -35.5926 -35.5894 2.6820 2.6877 5.7567 5.7677 6.0155 6.0198 6.3541 6.3762 6.8261 6.8613 7.3061 7.3130 8.6244 8.6401 10.2467 10.2749 12.0563 12.0839 13.8874 13.8923 14.3127 14.3131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 6457 PWs) bands (ev): -68.8775 -68.8775 -39.4932 -39.4930 -36.6550 -36.6550 -36.2233 -36.2217 -35.5949 -35.5947 -35.5933 -35.5918 2.0746 2.0765 5.8715 5.8825 6.0502 6.0667 6.2946 6.3057 6.7999 6.8286 7.1465 7.1699 10.4067 10.4546 10.7676 10.8168 13.3430 13.3861 13.8915 13.9085 14.0458 14.0595 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 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 ( 6441 PWs) bands (ev): -68.8775 -68.8775 -39.4933 -39.4933 -36.6547 -36.6547 -36.2235 -36.2235 -35.5947 -35.5947 -35.5922 -35.5922 2.2973 2.2973 5.7914 5.7914 6.0574 6.0767 6.2849 6.2849 6.9729 6.9729 7.0924 7.1229 9.1816 9.1816 12.1108 12.1108 12.1737 12.1945 13.9417 13.9417 13.9487 13.9598 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 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 ( 6456 PWs) bands (ev): -68.8775 -68.8775 -39.4933 -39.4932 -36.6547 -36.6546 -36.2243 -36.2226 -35.5950 -35.5949 -35.5929 -35.5913 2.2651 2.2671 5.8250 5.8379 6.1152 6.1367 6.3161 6.3266 6.7454 6.7540 7.2135 7.2240 9.7687 9.7855 10.8692 10.8710 12.0678 12.1104 13.5682 13.5773 14.8611 14.8831 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 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 ( 6438 PWs) bands (ev): -68.8775 -68.8775 -39.4936 -39.4936 -36.6540 -36.6540 -36.2250 -36.2250 -35.5952 -35.5952 -35.5913 -35.5913 2.5977 2.5977 5.7085 5.7085 6.3065 6.3065 6.4877 6.4877 6.5752 6.5752 7.3212 7.3212 9.7930 9.7930 9.9317 9.9317 10.4660 10.4660 13.4596 13.4596 14.4730 14.4730 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 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 ( 6489 PWs) bands (ev): -68.8774 -68.8774 -39.4941 -39.4938 -36.6533 -36.6533 -36.2290 -36.2251 -35.5958 -35.5956 -35.5919 -35.5884 3.1854 3.1914 5.4687 5.4732 6.2802 6.2982 6.6011 6.6156 6.9220 6.9543 7.3715 7.3795 8.2791 8.3074 9.3981 9.4028 9.7751 9.8319 13.8877 13.8900 14.6466 14.6516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 6468 PWs) bands (ev): -68.8774 -68.8774 -39.4945 -39.4938 -36.6530 -36.6530 -36.2315 -36.2246 -35.5966 -35.5958 -35.5921 -35.5864 3.6066 3.6224 5.4252 5.4419 6.1878 6.2211 6.5749 6.6110 6.9787 7.0384 7.2093 7.2400 7.6620 7.7435 9.1060 9.1751 9.7799 9.8076 13.9126 13.9180 15.9099 15.9104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 6487 PWs) bands (ev): -68.8774 -68.8774 -39.4943 -39.4937 -36.6534 -36.6534 -36.2307 -36.2238 -35.5966 -35.5956 -35.5923 -35.5868 3.2817 3.2956 5.7338 5.7713 5.8769 5.9100 6.5046 6.5921 6.7902 6.8813 7.1706 7.2615 8.4338 8.5699 8.7506 8.7579 10.8068 10.8337 13.8666 13.8728 15.7939 15.8054 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 0.9287 0.8835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 6451 PWs) bands (ev): -68.8775 -68.8775 -39.4938 -39.4935 -36.6542 -36.6541 -36.2271 -36.2233 -35.5955 -35.5951 -35.5926 -35.5894 2.6820 2.6877 5.7567 5.7677 6.0155 6.0198 6.3541 6.3762 6.8261 6.8613 7.3061 7.3130 8.6244 8.6401 10.2467 10.2749 12.0563 12.0839 13.8874 13.8923 14.3127 14.3131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 6481 PWs) bands (ev): -68.8774 -68.8774 -39.4938 -39.4938 -36.6540 -36.6540 -36.2259 -36.2259 -35.5949 -35.5949 -35.5910 -35.5910 2.9049 2.9049 5.6472 5.6472 6.0171 6.0242 6.2366 6.2366 7.1211 7.1211 7.3009 7.3137 7.7954 7.7954 11.5528 11.5528 11.6720 11.6818 13.6218 13.6231 13.7077 13.7077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6464 PWs) bands (ev): -68.8774 -68.8774 -39.4940 -39.4936 -36.6539 -36.6538 -36.2279 -36.2241 -35.5954 -35.5953 -35.5923 -35.5889 2.9038 2.9097 5.6692 5.6794 6.0683 6.0762 6.3084 6.3099 7.0307 7.0400 7.3132 7.3151 8.0593 8.0650 10.5939 10.5965 11.0562 11.0973 13.7853 13.7867 14.8434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 6489 PWs) bands (ev): -68.8774 -68.8774 -39.4941 -39.4938 -36.6533 -36.6533 -36.2290 -36.2251 -35.5958 -35.5956 -35.5919 -35.5884 3.1854 3.1914 5.4687 5.4732 6.2802 6.2982 6.6011 6.6156 6.9220 6.9543 7.3715 7.3795 8.2791 8.3074 9.3981 9.4028 9.7751 9.8319 13.8877 13.8900 14.6466 14.6516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 6458 PWs) bands (ev): -68.8774 -68.8774 -39.4942 -39.4942 -36.6528 -36.6528 -36.2282 -36.2282 -35.5958 -35.5958 -35.5899 -35.5899 3.6632 3.6632 5.0918 5.0918 6.6050 6.6050 6.9314 6.9314 7.0446 7.0446 7.4664 7.4664 8.3021 8.3021 8.5372 8.5372 8.6110 8.6110 13.8350 13.8350 14.1835 14.1835 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 6481 PWs) bands (ev): -68.8774 -68.8774 -39.4945 -39.4940 -36.6526 -36.6526 -36.2311 -36.2263 -35.5962 -35.5959 -35.5916 -35.5872 3.9314 3.9439 4.9984 5.0051 6.6159 6.7221 6.9545 7.0118 7.1150 7.1911 7.2117 7.3047 7.5374 7.5570 8.5899 8.6537 8.7724 8.7972 13.9886 13.9919 14.5467 14.5527 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 0.9999 0.7233 0.2979 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 6468 PWs) bands (ev): -68.8774 -68.8774 -39.4945 -39.4938 -36.6530 -36.6530 -36.2315 -36.2246 -35.5966 -35.5958 -35.5921 -35.5864 3.6066 3.6224 5.4252 5.4419 6.1878 6.2211 6.5749 6.6110 6.9787 7.0384 7.2093 7.2400 7.6620 7.7435 9.1060 9.1751 9.7799 9.8076 13.9126 13.9180 15.9099 15.9104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 6451 PWs) bands (ev): -68.8774 -68.8774 -39.4942 -39.4937 -36.6536 -36.6536 -36.2292 -36.2244 -35.5957 -35.5953 -35.5922 -35.5881 3.1722 3.1813 5.6439 5.6461 6.0046 6.0065 6.2848 6.2949 7.0763 7.1150 7.3113 7.3639 7.5906 7.6977 10.3158 10.3567 10.9934 11.0145 13.8190 13.8190 14.4886 14.4919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 6456 PWs) bands (ev): -68.8775 -68.8775 -39.4933 -39.4932 -36.6547 -36.6546 -36.2243 -36.2226 -35.5950 -35.5949 -35.5929 -35.5913 2.2651 2.2671 5.8250 5.8379 6.1152 6.1367 6.3161 6.3266 6.7454 6.7540 7.2135 7.2240 9.7687 9.7855 10.8692 10.8710 12.0678 12.1104 13.5682 13.5774 14.8611 14.8830 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 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 ( 6457 PWs) bands (ev): -68.8775 -68.8775 -39.4932 -39.4930 -36.6550 -36.6550 -36.2233 -36.2217 -35.5949 -35.5947 -35.5933 -35.5918 2.0746 2.0765 5.8715 5.8825 6.0502 6.0667 6.2946 6.3057 6.7999 6.8286 7.1465 7.1699 10.4067 10.4546 10.7676 10.8168 13.3430 13.3861 13.8915 13.9085 14.0458 14.0596 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 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 ( 6480 PWs) bands (ev): -68.8775 -68.8775 -39.4939 -39.4935 -36.6539 -36.6539 -36.2278 -36.2236 -35.5957 -35.5953 -35.5925 -35.5889 2.7842 2.7903 5.7147 5.7321 6.0639 6.0820 6.5028 6.5698 6.6674 6.7574 7.3341 7.3466 8.9629 8.9802 9.4822 9.5399 11.1430 11.2066 14.3741 14.3897 14.6132 14.6640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 6474 PWs) bands (ev): -68.8774 -68.8774 -39.4943 -39.4938 -36.6533 -36.6532 -36.2308 -36.2242 -35.5965 -35.5957 -35.5923 -35.5868 3.3744 3.3876 5.6529 5.6569 5.9150 5.9699 6.5169 6.5744 6.9630 7.0008 7.2484 7.3518 7.8313 7.9389 9.2201 9.2845 10.3141 10.3750 14.3627 14.4153 14.9228 15.0140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 6464 PWs) bands (ev): -68.8774 -68.8774 -39.4940 -39.4936 -36.6539 -36.6538 -36.2279 -36.2241 -35.5954 -35.5953 -35.5923 -35.5889 2.9038 2.9097 5.6692 5.6794 6.0683 6.0762 6.3084 6.3099 7.0307 7.0400 7.3132 7.3151 8.0593 8.0650 10.5939 10.5965 11.0562 11.0973 13.7853 13.7867 14.8434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 6451 PWs) bands (ev): -68.8775 -68.8775 -39.4938 -39.4935 -36.6542 -36.6541 -36.2271 -36.2233 -35.5955 -35.5951 -35.5926 -35.5894 2.6820 2.6877 5.7567 5.7677 6.0155 6.0198 6.3541 6.3762 6.8261 6.8613 7.3061 7.3130 8.6244 8.6401 10.2467 10.2749 12.0563 12.0839 13.8874 13.8923 14.3127 14.3131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 6480 PWs) bands (ev): -68.8775 -68.8775 -39.4939 -39.4935 -36.6539 -36.6539 -36.2278 -36.2236 -35.5957 -35.5953 -35.5925 -35.5889 2.7842 2.7903 5.7147 5.7321 6.0639 6.0821 6.5028 6.5698 6.6674 6.7574 7.3341 7.3466 8.9629 8.9802 9.4822 9.5399 11.1430 11.2066 14.3741 14.3897 14.6132 14.6640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 6489 PWs) bands (ev): -68.8774 -68.8774 -39.4941 -39.4938 -36.6533 -36.6533 -36.2290 -36.2251 -35.5958 -35.5956 -35.5919 -35.5884 3.1854 3.1914 5.4687 5.4732 6.2802 6.2982 6.6011 6.6156 6.9220 6.9543 7.3715 7.3795 8.2791 8.3074 9.3981 9.4028 9.7751 9.8319 13.8877 13.8900 14.6466 14.6516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 6478 PWs) bands (ev): -68.8774 -68.8774 -39.4945 -39.4939 -36.6528 -36.6528 -36.2314 -36.2252 -35.5964 -35.5959 -35.5920 -35.5867 3.7076 3.7205 5.2792 5.2831 6.2590 6.3307 6.7670 6.9025 7.0217 7.0710 7.2656 7.3781 7.8959 7.9796 8.3792 8.4262 9.4230 9.4915 14.4740 14.4859 14.6108 14.6322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 6498 PWs) bands (ev): -68.8774 -68.8774 -39.4946 -39.4939 -36.6528 -36.6528 -36.2325 -36.2246 -35.5970 -35.5960 -35.5921 -35.5856 3.8150 3.8343 5.4953 5.5180 5.9567 5.9826 6.5820 6.7053 7.0300 7.1080 7.2598 7.3317 7.9106 7.9860 8.2823 8.3724 9.5917 9.6479 14.5104 14.5253 15.7056 15.7384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 6474 PWs) bands (ev): -68.8774 -68.8774 -39.4943 -39.4938 -36.6533 -36.6532 -36.2308 -36.2242 -35.5965 -35.5957 -35.5923 -35.5868 3.3744 3.3876 5.6529 5.6569 5.9150 5.9699 6.5169 6.5744 6.9630 7.0008 7.2484 7.3518 7.8313 7.9389 9.2201 9.2845 10.3141 10.3750 14.3627 14.4153 14.9228 15.0140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 6451 PWs) bands (ev): -68.8774 -68.8774 -39.4942 -39.4937 -36.6536 -36.6536 -36.2292 -36.2244 -35.5957 -35.5953 -35.5922 -35.5881 3.1722 3.1813 5.6439 5.6461 6.0046 6.0065 6.2848 6.2949 7.0763 7.1150 7.3113 7.3639 7.5906 7.6977 10.3158 10.3567 10.9934 11.0145 13.8190 13.8191 14.4886 14.4919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 6474 PWs) bands (ev): -68.8774 -68.8774 -39.4943 -39.4938 -36.6533 -36.6532 -36.2308 -36.2242 -35.5965 -35.5957 -35.5923 -35.5868 3.3744 3.3876 5.6529 5.6569 5.9150 5.9699 6.5169 6.5744 6.9630 7.0008 7.2484 7.3518 7.8313 7.9389 9.2201 9.2845 10.3141 10.3750 14.3627 14.4153 14.9228 15.0140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 6478 PWs) bands (ev): -68.8774 -68.8774 -39.4945 -39.4939 -36.6528 -36.6528 -36.2314 -36.2252 -35.5964 -35.5959 -35.5920 -35.5867 3.7076 3.7205 5.2792 5.2831 6.2590 6.3307 6.7670 6.9025 7.0217 7.0710 7.2656 7.3781 7.8959 7.9796 8.3792 8.4262 9.4230 9.4915 14.4740 14.4859 14.6108 14.6322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 6481 PWs) bands (ev): -68.8774 -68.8774 -39.4945 -39.4940 -36.6526 -36.6526 -36.2311 -36.2263 -35.5962 -35.5959 -35.5916 -35.5872 3.9314 3.9439 4.9984 5.0051 6.6159 6.7221 6.9545 7.0118 7.1150 7.1911 7.2117 7.3047 7.5374 7.5570 8.5899 8.6537 8.7724 8.7972 13.9886 13.9919 14.5467 14.5527 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 0.9999 0.7233 0.2979 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 6468 PWs) bands (ev): -68.8774 -68.8774 -39.4945 -39.4938 -36.6530 -36.6530 -36.2315 -36.2246 -35.5966 -35.5958 -35.5921 -35.5864 3.6066 3.6224 5.4252 5.4419 6.1878 6.2211 6.5749 6.6110 6.9787 7.0384 7.2093 7.2400 7.6620 7.7435 9.1060 9.1751 9.7799 9.8076 13.9126 13.9180 15.9099 15.9104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 6474 PWs) bands (ev): -68.8774 -68.8774 -39.4943 -39.4938 -36.6533 -36.6532 -36.2308 -36.2242 -35.5965 -35.5957 -35.5923 -35.5868 3.3744 3.3876 5.6529 5.6569 5.9150 5.9699 6.5169 6.5744 6.9630 7.0008 7.2484 7.3518 7.8313 7.9389 9.2201 9.2845 10.3141 10.3750 14.3627 14.4153 14.9228 15.0140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 6487 PWs) bands (ev): -68.8774 -68.8774 -39.4943 -39.4937 -36.6534 -36.6534 -36.2307 -36.2238 -35.5966 -35.5956 -35.5923 -35.5868 3.2817 3.2956 5.7338 5.7713 5.8769 5.9100 6.5046 6.5921 6.7902 6.8813 7.1706 7.2615 8.4338 8.5699 8.7506 8.7579 10.8068 10.8337 13.8666 13.8728 15.7939 15.8054 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 0.9287 0.8835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 6498 PWs) bands (ev): -68.8774 -68.8774 -39.4946 -39.4939 -36.6528 -36.6528 -36.2325 -36.2246 -35.5970 -35.5960 -35.5921 -35.5856 3.8150 3.8343 5.4953 5.5180 5.9567 5.9826 6.5820 6.7053 7.0300 7.1080 7.2598 7.3317 7.9106 7.9860 8.2823 8.3724 9.5917 9.6479 14.5104 14.5253 15.7056 15.7384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7855 ev ! total energy = -261.37879735 Ry Harris-Foulkes estimate = -261.37879735 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -143.25753863 Ry hartree contribution = 77.55793371 Ry xc contribution = -39.67713056 Ry ewald contribution = -156.00199829 Ry smearing contrib. (-TS) = -0.00006357 Ry convergence has been achieved in 7 iterations Writing output data file Li2AlRh.save init_run : 6.09s CPU 3.19s WALL ( 1 calls) electrons : 97.03s CPU 50.11s WALL ( 1 calls) Called by init_run: wfcinit : 5.16s CPU 2.68s WALL ( 1 calls) potinit : 0.08s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 81.68s CPU 42.10s WALL ( 7 calls) sum_band : 13.93s CPU 7.25s WALL ( 7 calls) v_of_rho : 0.09s 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 : 1.44s CPU 0.75s WALL ( 8 calls) mix_rho : 0.05s CPU 0.03s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.15s WALL ( 660 calls) cegterg : 78.96s CPU 40.71s WALL ( 308 calls) Called by sum_band: sum_band:bec : 2.31s CPU 1.16s WALL ( 308 calls) addusdens : 0.59s CPU 0.34s WALL ( 7 calls) Called by *egterg: h_psi : 62.92s CPU 32.58s WALL ( 1307 calls) s_psi : 2.00s CPU 0.99s WALL ( 1307 calls) g_psi : 0.09s CPU 0.04s WALL ( 955 calls) cdiaghg : 13.35s CPU 6.75s WALL ( 1263 calls) cegterg:over : 1.81s CPU 0.91s WALL ( 955 calls) cegterg:upda : 1.60s CPU 0.86s WALL ( 955 calls) cegterg:last : 0.47s CPU 0.25s WALL ( 308 calls) cdiaghg:chol : 0.84s CPU 0.39s WALL ( 1263 calls) cdiaghg:inve : 0.19s CPU 0.13s WALL ( 1263 calls) cdiaghg:para : 0.76s CPU 0.40s WALL ( 2526 calls) Called by h_psi: h_psi:vloc : 58.63s CPU 30.33s WALL ( 1307 calls) h_psi:vnl : 4.18s CPU 2.20s WALL ( 1307 calls) add_vuspsi : 2.30s CPU 1.22s WALL ( 1307 calls) General routines calbec : 2.44s CPU 1.27s WALL ( 1615 calls) fft : 0.32s CPU 0.17s WALL ( 148 calls) fftw : 65.81s CPU 34.05s WALL ( 141572 calls) Parallel routines fft_scatter : 20.36s CPU 10.32s WALL ( 141720 calls) PWSCF : 1m47.17s CPU 0m58.73s WALL This run was terminated on: 5:57:53 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=