Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 8 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 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 57 57 16 1703 1703 255 Max 58 58 17 1708 1708 258 Sum 2053 2053 583 61335 61335 9257 bravais-lattice index = 14 lattice parameter (alat) = 8.4985 a.u. unit-cell volume = 434.0181 (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)= 8.498474 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 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Li 3.00 6.94100 Li( 1.00) Rh 17.00 102.90550 Rh( 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: 61335 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 448, 44) NL pseudopotentials 0.33 Mb ( 224, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1704) G-vector shells 0.00 Mb ( 439) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.20 Mb ( 448, 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) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 35.98736, renormalised to 36.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 6.3 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 = 4.3 total cpu time spent up to now is 15.4 secs total energy = -395.98154745 Ry Harris-Foulkes estimate = -396.60626564 Ry estimated scf accuracy < 0.73617080 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 3.7 total cpu time spent up to now is 26.3 secs total energy = -395.43611436 Ry Harris-Foulkes estimate = -397.72494352 Ry estimated scf accuracy < 8.53367790 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 3.1 total cpu time spent up to now is 36.5 secs total energy = -396.47936229 Ry Harris-Foulkes estimate = -396.48451497 Ry estimated scf accuracy < 0.01379984 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-05, avg # of iterations = 2.6 total cpu time spent up to now is 46.0 secs total energy = -396.48144461 Ry Harris-Foulkes estimate = -396.48208222 Ry estimated scf accuracy < 0.00148996 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-06, avg # of iterations = 2.5 total cpu time spent up to now is 55.1 secs total energy = -396.48173519 Ry Harris-Foulkes estimate = -396.48180926 Ry estimated scf accuracy < 0.00013566 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-07, avg # of iterations = 2.0 total cpu time spent up to now is 63.8 secs total energy = -396.48176419 Ry Harris-Foulkes estimate = -396.48176581 Ry estimated scf accuracy < 0.00000462 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 73.5 secs total energy = -396.48176513 Ry Harris-Foulkes estimate = -396.48176522 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-10, avg # of iterations = 2.8 total cpu time spent up to now is 83.1 secs total energy = -396.48176520 Ry Harris-Foulkes estimate = -396.48176521 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-11, avg # of iterations = 2.0 total cpu time spent up to now is 91.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7727 PWs) bands (ev): -67.8281 -67.8281 -38.4485 -38.4485 -36.3200 -36.3200 -35.8179 -35.8179 -34.5525 -34.5525 -34.5525 -34.5525 -4.8723 -4.8723 -4.8723 -4.8723 -4.0516 -4.0516 -4.0125 -4.0125 -4.0125 -4.0125 2.2851 2.2851 7.2482 7.2482 7.2482 7.2482 7.3373 7.3373 8.3180 8.3180 8.3180 8.3180 13.8281 13.8281 13.9252 13.9252 13.9252 13.9252 14.6296 14.6296 14.9461 14.9461 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 ( 7658 PWs) bands (ev): -67.8281 -67.8281 -38.4486 -38.4486 -36.3199 -36.3199 -35.8181 -35.8181 -34.5526 -34.5526 -34.5525 -34.5525 -4.8754 -4.8708 -4.8708 -4.8686 -4.0498 -4.0498 -4.0141 -4.0131 -4.0131 -4.0056 2.4711 2.4711 7.1605 7.1605 7.2755 7.3129 7.3852 7.3852 8.2471 8.2471 8.2641 8.3067 12.0872 12.0872 13.4381 13.4381 13.5352 13.5503 14.6069 14.6069 14.9158 14.9158 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 ( 7675 PWs) bands (ev): -67.8281 -67.8281 -38.4488 -38.4488 -36.3196 -36.3196 -35.8186 -35.8186 -34.5527 -34.5527 -34.5525 -34.5525 -4.8755 -4.8675 -4.8675 -4.8671 -4.0460 -4.0460 -4.0146 -4.0146 -4.0092 -3.9986 2.9801 2.9801 6.8841 6.8841 7.3173 7.3695 7.4963 7.4963 8.1781 8.1781 8.2766 8.3374 10.0147 10.0147 12.7805 12.7805 12.9599 12.9820 14.4853 14.4853 14.5786 14.5788 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 ( 7654 PWs) bands (ev): -67.8281 -67.8281 -38.4490 -38.4490 -36.3194 -36.3194 -35.8189 -35.8189 -34.5527 -34.5527 -34.5525 -34.5525 -4.8727 -4.8689 -4.8650 -4.8650 -4.0428 -4.0428 -4.0162 -4.0162 -4.0014 -3.9968 3.5589 3.5589 6.5442 6.5442 7.3080 7.3296 7.4935 7.4935 8.2369 8.2369 8.4268 8.4534 8.8059 8.8059 12.2509 12.2509 12.5043 12.5155 14.2617 14.2635 14.3257 14.3258 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 ( 7658 PWs) bands (ev): -67.8281 -67.8281 -38.4486 -38.4486 -36.3199 -36.3199 -35.8181 -35.8181 -34.5526 -34.5526 -34.5525 -34.5525 -4.8754 -4.8708 -4.8708 -4.8686 -4.0498 -4.0498 -4.0141 -4.0131 -4.0131 -4.0056 2.4711 2.4711 7.1605 7.1605 7.2755 7.3129 7.3852 7.3852 8.2471 8.2471 8.2641 8.3067 12.0872 12.0872 13.4381 13.4381 13.5352 13.5503 14.6069 14.6069 14.9158 14.9158 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 ( 7647 PWs) bands (ev): -67.8281 -67.8281 -38.4486 -38.4486 -36.3198 -36.3198 -35.8181 -35.8181 -34.5526 -34.5526 -34.5525 -34.5525 -4.8739 -4.8739 -4.8682 -4.8682 -4.0494 -4.0494 -4.0146 -4.0146 -4.0074 -4.0074 2.5352 2.5352 7.1720 7.1720 7.3107 7.3107 7.3807 7.3807 8.1507 8.1507 8.3382 8.3382 12.3934 12.3934 12.4278 12.4278 13.2859 13.2859 14.0637 14.0637 15.2171 15.2171 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 ( 7655 PWs) bands (ev): -67.8281 -67.8281 -38.4488 -38.4488 -36.3196 -36.3196 -35.8187 -35.8184 -34.5528 -34.5528 -34.5526 -34.5523 -4.8752 -4.8705 -4.8666 -4.8653 -4.0466 -4.0464 -4.0143 -4.0140 -4.0072 -4.0004 2.9455 2.9467 6.9695 6.9798 7.3479 7.4029 7.4834 7.5045 8.0585 8.0586 8.3380 8.3656 10.5796 10.5835 11.6692 11.6703 12.4847 12.5070 14.3899 14.3975 15.1760 15.1771 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 ( 7648 PWs) bands (ev): -67.8281 -67.8281 -38.4490 -38.4489 -36.3194 -36.3194 -35.8193 -35.8186 -34.5531 -34.5529 -34.5525 -34.5521 -4.8737 -4.8694 -4.8651 -4.8625 -4.0435 -4.0425 -4.0162 -4.0135 -4.0018 -3.9972 3.5435 3.5481 6.6835 6.6883 7.3227 7.3604 7.5203 7.5306 8.1935 8.1989 8.4067 8.4316 9.0104 9.0176 11.3431 11.3485 11.6441 11.6643 14.2945 14.3007 15.5029 15.5365 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 ( 7649 PWs) bands (ev): -67.8281 -67.8281 -38.4491 -38.4490 -36.3193 -36.3193 -35.8195 -35.8186 -34.5532 -34.5529 -34.5525 -34.5520 -4.8720 -4.8711 -4.8643 -4.8614 -4.0422 -4.0412 -4.0169 -4.0137 -3.9996 -3.9971 3.7958 3.8034 6.5647 6.5732 7.2640 7.2713 7.5064 7.5321 8.2019 8.2270 8.4489 8.4700 8.6325 8.7026 11.0102 11.0209 11.7067 11.7227 14.2704 14.2738 15.1811 15.1903 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 ( 7671 PWs) bands (ev): -67.8281 -67.8281 -38.4490 -38.4489 -36.3195 -36.3195 -35.8192 -35.8185 -34.5531 -34.5528 -34.5525 -34.5521 -4.8749 -4.8694 -4.8644 -4.8642 -4.0439 -4.0438 -4.0152 -4.0141 -4.0055 -3.9970 3.3365 3.3405 6.8192 6.8201 7.2599 7.2823 7.5350 7.5871 8.0737 8.1251 8.4103 8.4305 9.4798 9.5022 10.9879 10.9895 12.6459 12.6708 14.3192 14.3220 15.0450 15.0560 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 7664 PWs) bands (ev): -67.8281 -67.8281 -38.4488 -38.4487 -36.3197 -36.3197 -35.8185 -35.8182 -34.5528 -34.5527 -34.5525 -34.5524 -4.8760 -4.8694 -4.8689 -4.8662 -4.0476 -4.0473 -4.0146 -4.0129 -4.0111 -4.0013 2.7691 2.7703 7.0470 7.0507 7.2828 7.3232 7.4641 7.4988 8.0898 8.1335 8.3070 8.3509 11.2274 11.2312 11.5391 11.5442 13.8202 13.8544 14.4373 14.4413 14.9828 14.9908 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 ( 7675 PWs) bands (ev): -67.8281 -67.8281 -38.4488 -38.4488 -36.3196 -36.3196 -35.8186 -35.8186 -34.5527 -34.5527 -34.5525 -34.5525 -4.8755 -4.8675 -4.8675 -4.8671 -4.0460 -4.0460 -4.0146 -4.0146 -4.0092 -3.9986 2.9801 2.9801 6.8841 6.8841 7.3173 7.3695 7.4963 7.4963 8.1781 8.1781 8.2766 8.3374 10.0147 10.0147 12.7805 12.7805 12.9599 12.9820 14.4853 14.4853 14.5786 14.5786 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 ( 7655 PWs) bands (ev): -67.8281 -67.8281 -38.4488 -38.4488 -36.3196 -36.3196 -35.8187 -35.8184 -34.5528 -34.5528 -34.5526 -34.5523 -4.8752 -4.8705 -4.8666 -4.8653 -4.0466 -4.0464 -4.0143 -4.0140 -4.0072 -4.0004 2.9455 2.9467 6.9695 6.9798 7.3479 7.4029 7.4834 7.5045 8.0585 8.0586 8.3380 8.3656 10.5796 10.5835 11.6692 11.6703 12.4847 12.5070 14.3899 14.3975 15.1760 15.1770 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 ( 7663 PWs) bands (ev): -67.8281 -67.8281 -38.4489 -38.4489 -36.3195 -36.3195 -35.8188 -35.8188 -34.5529 -34.5529 -34.5524 -34.5524 -4.8722 -4.8722 -4.8644 -4.8644 -4.0453 -4.0453 -4.0135 -4.0135 -4.0004 -4.0004 3.2490 3.2490 6.8379 6.8379 7.5354 7.5354 7.6184 7.6184 7.9252 7.9252 8.3840 8.3840 10.6536 10.6536 10.7136 10.7136 11.0087 11.0087 14.2396 14.2396 14.4935 14.4935 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 ( 7663 PWs) bands (ev): -67.8281 -67.8281 -38.4491 -38.4490 -36.3193 -36.3193 -35.8195 -35.8188 -34.5531 -34.5530 -34.5526 -34.5520 -4.8720 -4.8698 -4.8644 -4.8611 -4.0437 -4.0418 -4.0156 -4.0104 -3.9978 -3.9970 3.7847 3.7898 6.5750 6.5762 7.5405 7.5648 7.7319 7.7593 8.0970 8.1168 8.4132 8.4207 9.2068 9.2120 10.1982 10.2056 10.4311 10.4484 14.2963 14.2985 15.0179 15.0190 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 ( 7655 PWs) bands (ev): -67.8281 -67.8281 -38.4492 -38.4490 -36.3192 -36.3192 -35.8199 -35.8186 -34.5535 -34.5531 -34.5525 -34.5517 -4.8715 -4.8710 -4.8639 -4.8581 -4.0424 -4.0390 -4.0174 -4.0079 -4.0006 -3.9946 4.1545 4.1692 6.5359 6.5602 7.3347 7.3503 7.6927 7.7513 8.1105 8.1622 8.3531 8.3833 8.6463 8.7194 9.8386 9.8474 10.4990 10.5203 14.2533 14.2536 16.4108 16.4165 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 ( 7654 PWs) bands (ev): -67.8281 -67.8281 -38.4492 -38.4489 -36.3193 -36.3192 -35.8198 -35.8185 -34.5535 -34.5530 -34.5524 -34.5517 -4.8735 -4.8709 -4.8632 -4.8594 -4.0422 -4.0401 -4.0167 -4.0106 -4.0028 -3.9953 3.8741 3.8859 6.8576 6.9498 6.9638 7.0304 7.6191 7.7210 8.0558 8.1312 8.3458 8.4084 9.1221 9.3018 9.5962 9.6765 11.4384 11.4619 14.2544 14.2568 16.6159 16.6431 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 0.8575 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 7671 PWs) bands (ev): -67.8281 -67.8281 -38.4490 -38.4489 -36.3195 -36.3195 -35.8192 -35.8185 -34.5531 -34.5528 -34.5525 -34.5521 -4.8749 -4.8694 -4.8644 -4.8642 -4.0439 -4.0438 -4.0152 -4.0141 -4.0055 -3.9970 3.3365 3.3405 6.8192 6.8201 7.2599 7.2823 7.5350 7.5871 8.0737 8.1251 8.4103 8.4305 9.4798 9.5022 10.9879 10.9895 12.6459 12.6708 14.3192 14.3220 15.0450 15.0560 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 7654 PWs) bands (ev): -67.8281 -67.8281 -38.4490 -38.4490 -36.3194 -36.3194 -35.8189 -35.8189 -34.5527 -34.5527 -34.5525 -34.5525 -4.8727 -4.8689 -4.8650 -4.8650 -4.0428 -4.0428 -4.0162 -4.0162 -4.0014 -3.9968 3.5589 3.5589 6.5442 6.5442 7.3080 7.3296 7.4935 7.4935 8.2369 8.2369 8.4268 8.4534 8.8059 8.8059 12.2509 12.2509 12.5043 12.5155 14.2617 14.2635 14.3257 14.3258 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 ( 7648 PWs) bands (ev): -67.8281 -67.8281 -38.4490 -38.4489 -36.3194 -36.3194 -35.8193 -35.8186 -34.5531 -34.5529 -34.5525 -34.5521 -4.8737 -4.8694 -4.8651 -4.8625 -4.0435 -4.0425 -4.0162 -4.0135 -4.0018 -3.9972 3.5435 3.5481 6.6835 6.6883 7.3227 7.3604 7.5203 7.5306 8.1935 8.1989 8.4067 8.4316 9.0104 9.0176 11.3431 11.3485 11.6441 11.6643 14.2945 14.3007 15.5029 15.5366 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 ( 7663 PWs) bands (ev): -67.8281 -67.8281 -38.4491 -38.4490 -36.3193 -36.3193 -35.8195 -35.8188 -34.5531 -34.5530 -34.5526 -34.5520 -4.8720 -4.8698 -4.8644 -4.8611 -4.0437 -4.0418 -4.0156 -4.0104 -3.9978 -3.9970 3.7847 3.7898 6.5750 6.5762 7.5405 7.5648 7.7319 7.7593 8.0970 8.1168 8.4132 8.4207 9.2068 9.2120 10.1982 10.2056 10.4311 10.4484 14.2963 14.2985 15.0179 15.0190 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 ( 7668 PWs) bands (ev): -67.8281 -67.8281 -38.4491 -38.4491 -36.3191 -36.3191 -35.8193 -35.8193 -34.5530 -34.5530 -34.5524 -34.5524 -4.8687 -4.8687 -4.8632 -4.8632 -4.0419 -4.0419 -4.0129 -4.0129 -3.9939 -3.9939 4.1968 4.1968 6.2090 6.2090 7.8636 7.8636 8.0177 8.0177 8.1736 8.1736 8.4420 8.4420 9.2294 9.2294 9.4056 9.4056 9.4413 9.4413 14.1766 14.1766 14.4350 14.4350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 7670 PWs) bands (ev): -67.8281 -67.8281 -38.4492 -38.4491 -36.3191 -36.3191 -35.8199 -35.8189 -34.5533 -34.5531 -34.5526 -34.5519 -4.8693 -4.8691 -4.8649 -4.8592 -4.0425 -4.0393 -4.0164 -4.0080 -3.9974 -3.9919 4.4038 4.4164 6.1527 6.1673 7.8409 7.9336 8.0132 8.0393 8.1533 8.1873 8.3415 8.3937 8.6074 8.6090 9.4144 9.4236 9.5477 9.5757 14.2385 14.2415 14.9799 14.9828 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 0.9953 0.9646 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 7655 PWs) bands (ev): -67.8281 -67.8281 -38.4492 -38.4490 -36.3192 -36.3192 -35.8199 -35.8186 -34.5535 -34.5531 -34.5525 -34.5517 -4.8715 -4.8710 -4.8639 -4.8581 -4.0424 -4.0390 -4.0174 -4.0079 -4.0006 -3.9946 4.1545 4.1692 6.5359 6.5602 7.3347 7.3503 7.6927 7.7513 8.1105 8.1622 8.3531 8.3833 8.6463 8.7194 9.8386 9.8474 10.4990 10.5203 14.2533 14.2536 16.4108 16.4165 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 ( 7649 PWs) bands (ev): -67.8281 -67.8281 -38.4491 -38.4490 -36.3193 -36.3193 -35.8195 -35.8186 -34.5532 -34.5529 -34.5525 -34.5520 -4.8720 -4.8711 -4.8643 -4.8614 -4.0422 -4.0412 -4.0169 -4.0137 -3.9996 -3.9971 3.7958 3.8034 6.5647 6.5732 7.2640 7.2713 7.5064 7.5321 8.2019 8.2270 8.4489 8.4700 8.6325 8.7026 11.0102 11.0209 11.7067 11.7227 14.2704 14.2738 15.1811 15.1903 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 ( 7655 PWs) bands (ev): -67.8281 -67.8281 -38.4488 -38.4488 -36.3196 -36.3196 -35.8187 -35.8184 -34.5528 -34.5528 -34.5526 -34.5523 -4.8752 -4.8705 -4.8666 -4.8653 -4.0466 -4.0464 -4.0143 -4.0140 -4.0072 -4.0004 2.9455 2.9467 6.9695 6.9798 7.3479 7.4029 7.4834 7.5045 8.0585 8.0586 8.3380 8.3656 10.5796 10.5835 11.6692 11.6703 12.4847 12.5070 14.3899 14.3975 15.1760 15.1770 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 ( 7664 PWs) bands (ev): -67.8281 -67.8281 -38.4488 -38.4487 -36.3197 -36.3197 -35.8185 -35.8182 -34.5528 -34.5527 -34.5525 -34.5524 -4.8760 -4.8694 -4.8689 -4.8662 -4.0476 -4.0473 -4.0146 -4.0129 -4.0111 -4.0013 2.7691 2.7703 7.0470 7.0507 7.2828 7.3232 7.4641 7.4988 8.0898 8.1335 8.3070 8.3509 11.2274 11.2312 11.5391 11.5442 13.8202 13.8544 14.4373 14.4413 14.9828 14.9909 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 ( 7655 PWs) bands (ev): -67.8281 -67.8281 -38.4490 -38.4489 -36.3194 -36.3194 -35.8193 -35.8185 -34.5532 -34.5529 -34.5525 -34.5520 -4.8743 -4.8700 -4.8646 -4.8624 -4.0446 -4.0430 -4.0154 -4.0122 -4.0028 -3.9978 3.4240 3.4284 6.8227 6.8306 7.3009 7.3302 7.6217 7.6933 7.9838 8.0622 8.4171 8.4307 9.7721 9.8125 10.2885 10.3077 11.6873 11.7118 14.8545 14.8805 15.2339 15.2400 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 0.2474-0.6999 ( 7667 PWs) bands (ev): -67.8281 -67.8281 -38.4492 -38.4490 -36.3192 -36.3192 -35.8198 -35.8186 -34.5534 -34.5530 -34.5525 -34.5517 -4.8729 -4.8705 -4.8640 -4.8589 -4.0429 -4.0394 -4.0172 -4.0100 -3.9995 -3.9968 3.9576 3.9692 6.7008 6.7155 7.1296 7.1741 7.6814 7.7316 8.1265 8.1671 8.3892 8.4736 8.7535 8.8573 9.9947 10.0144 10.9412 10.9566 14.7780 14.8137 15.5569 15.6374 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 ( 7648 PWs) bands (ev): -67.8281 -67.8281 -38.4490 -38.4489 -36.3194 -36.3194 -35.8193 -35.8186 -34.5531 -34.5529 -34.5525 -34.5521 -4.8737 -4.8694 -4.8651 -4.8625 -4.0435 -4.0425 -4.0162 -4.0135 -4.0018 -3.9972 3.5435 3.5481 6.6835 6.6883 7.3227 7.3604 7.5203 7.5306 8.1935 8.1989 8.4067 8.4316 9.0104 9.0176 11.3431 11.3485 11.6441 11.6643 14.2945 14.3007 15.5029 15.5366 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 ( 7671 PWs) bands (ev): -67.8281 -67.8281 -38.4490 -38.4489 -36.3195 -36.3195 -35.8192 -35.8185 -34.5531 -34.5528 -34.5525 -34.5521 -4.8749 -4.8694 -4.8644 -4.8642 -4.0439 -4.0438 -4.0152 -4.0141 -4.0055 -3.9970 3.3365 3.3405 6.8192 6.8201 7.2599 7.2823 7.5350 7.5871 8.0737 8.1251 8.4103 8.4305 9.4798 9.5022 10.9879 10.9895 12.6459 12.6708 14.3192 14.3220 15.0450 15.0560 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 7655 PWs) bands (ev): -67.8281 -67.8281 -38.4490 -38.4489 -36.3194 -36.3194 -35.8193 -35.8185 -34.5532 -34.5529 -34.5525 -34.5520 -4.8743 -4.8700 -4.8646 -4.8624 -4.0446 -4.0430 -4.0154 -4.0122 -4.0028 -3.9978 3.4240 3.4284 6.8227 6.8306 7.3009 7.3302 7.6217 7.6933 7.9838 8.0622 8.4171 8.4307 9.7721 9.8125 10.2885 10.3077 11.6873 11.7118 14.8545 14.8805 15.2339 15.2400 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 0.4124 0.2916 ( 7663 PWs) bands (ev): -67.8281 -67.8281 -38.4491 -38.4490 -36.3193 -36.3193 -35.8195 -35.8188 -34.5531 -34.5530 -34.5526 -34.5520 -4.8720 -4.8698 -4.8644 -4.8611 -4.0437 -4.0418 -4.0156 -4.0104 -3.9978 -3.9970 3.7847 3.7898 6.5750 6.5762 7.5405 7.5648 7.7319 7.7593 8.0970 8.1168 8.4132 8.4207 9.2068 9.2120 10.1982 10.2056 10.4311 10.4484 14.2963 14.2985 15.0179 15.0190 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 ( 7681 PWs) bands (ev): -67.8281 -67.8281 -38.4492 -38.4490 -36.3191 -36.3191 -35.8199 -35.8188 -34.5534 -34.5531 -34.5526 -34.5518 -4.8716 -4.8688 -4.8649 -4.8581 -4.0433 -4.0387 -4.0172 -4.0068 -3.9988 -3.9942 4.2317 4.2446 6.4032 6.4175 7.4373 7.5124 7.9144 8.0455 8.1108 8.1972 8.3700 8.4961 8.7966 8.8919 9.2320 9.2705 10.0970 10.0978 14.7075 14.7162 15.1970 15.2075 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 ( 7645 PWs) bands (ev): -67.8281 -67.8281 -38.4493 -38.4490 -36.3191 -36.3191 -35.8201 -35.8186 -34.5536 -34.5532 -34.5525 -34.5516 -4.8727 -4.8691 -4.8647 -4.8564 -4.0432 -4.0370 -4.0180 -4.0046 -4.0012 -3.9950 4.3193 4.3386 6.6438 6.6825 7.0458 7.0869 7.8402 7.9664 8.0754 8.2294 8.3307 8.4402 8.7909 8.8889 9.1555 9.1916 10.2149 10.2294 14.8760 14.8877 16.2821 16.3014 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 ( 7667 PWs) bands (ev): -67.8281 -67.8281 -38.4492 -38.4490 -36.3192 -36.3192 -35.8198 -35.8186 -34.5534 -34.5530 -34.5525 -34.5517 -4.8729 -4.8705 -4.8640 -4.8589 -4.0429 -4.0394 -4.0172 -4.0100 -3.9995 -3.9968 3.9576 3.9692 6.7008 6.7155 7.1296 7.1741 7.6814 7.7316 8.1265 8.1671 8.3892 8.4736 8.7535 8.8573 9.9947 10.0144 10.9412 10.9566 14.7780 14.8137 15.5569 15.6374 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 ( 7649 PWs) bands (ev): -67.8281 -67.8281 -38.4491 -38.4490 -36.3193 -36.3193 -35.8195 -35.8186 -34.5532 -34.5529 -34.5525 -34.5520 -4.8720 -4.8711 -4.8643 -4.8614 -4.0422 -4.0412 -4.0169 -4.0137 -3.9996 -3.9971 3.7958 3.8034 6.5647 6.5732 7.2640 7.2713 7.5064 7.5321 8.2019 8.2270 8.4489 8.4700 8.6325 8.7026 11.0102 11.0209 11.7067 11.7227 14.2704 14.2738 15.1811 15.1903 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 ( 7667 PWs) bands (ev): -67.8281 -67.8281 -38.4492 -38.4490 -36.3192 -36.3192 -35.8198 -35.8186 -34.5534 -34.5530 -34.5525 -34.5517 -4.8729 -4.8705 -4.8640 -4.8589 -4.0429 -4.0394 -4.0172 -4.0100 -3.9995 -3.9968 3.9576 3.9692 6.7008 6.7155 7.1296 7.1741 7.6814 7.7316 8.1265 8.1671 8.3892 8.4736 8.7535 8.8573 9.9947 10.0144 10.9412 10.9566 14.7780 14.8137 15.5569 15.6374 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 ( 7681 PWs) bands (ev): -67.8281 -67.8281 -38.4492 -38.4490 -36.3191 -36.3191 -35.8199 -35.8188 -34.5534 -34.5531 -34.5526 -34.5518 -4.8716 -4.8688 -4.8649 -4.8581 -4.0433 -4.0387 -4.0172 -4.0068 -3.9988 -3.9942 4.2317 4.2446 6.4032 6.4175 7.4373 7.5124 7.9144 8.0455 8.1108 8.1972 8.3700 8.4961 8.7966 8.8919 9.2320 9.2705 10.0970 10.0978 14.7075 14.7162 15.1970 15.2075 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 ( 7670 PWs) bands (ev): -67.8281 -67.8281 -38.4492 -38.4491 -36.3191 -36.3191 -35.8199 -35.8189 -34.5533 -34.5531 -34.5526 -34.5519 -4.8693 -4.8691 -4.8649 -4.8592 -4.0425 -4.0393 -4.0164 -4.0080 -3.9974 -3.9919 4.4038 4.4164 6.1527 6.1673 7.8409 7.9336 8.0132 8.0393 8.1533 8.1873 8.3415 8.3937 8.6074 8.6090 9.4144 9.4236 9.5477 9.5757 14.2385 14.2415 14.9799 14.9828 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 0.9953 0.9646 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 7655 PWs) bands (ev): -67.8281 -67.8281 -38.4492 -38.4490 -36.3192 -36.3192 -35.8199 -35.8186 -34.5535 -34.5531 -34.5525 -34.5517 -4.8715 -4.8710 -4.8639 -4.8581 -4.0424 -4.0390 -4.0174 -4.0079 -4.0006 -3.9946 4.1545 4.1692 6.5359 6.5602 7.3347 7.3503 7.6927 7.7513 8.1105 8.1622 8.3531 8.3833 8.6463 8.7194 9.8386 9.8474 10.4990 10.5203 14.2533 14.2536 16.4108 16.4165 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 ( 7667 PWs) bands (ev): -67.8281 -67.8281 -38.4492 -38.4490 -36.3192 -36.3192 -35.8198 -35.8186 -34.5534 -34.5530 -34.5525 -34.5517 -4.8729 -4.8705 -4.8640 -4.8589 -4.0429 -4.0394 -4.0172 -4.0100 -3.9995 -3.9968 3.9576 3.9692 6.7008 6.7155 7.1296 7.1741 7.6814 7.7316 8.1265 8.1671 8.3892 8.4736 8.7535 8.8573 9.9947 10.0144 10.9412 10.9566 14.7780 14.8137 15.5569 15.6374 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 ( 7654 PWs) bands (ev): -67.8281 -67.8281 -38.4492 -38.4489 -36.3193 -36.3192 -35.8198 -35.8185 -34.5535 -34.5530 -34.5524 -34.5517 -4.8735 -4.8709 -4.8632 -4.8594 -4.0422 -4.0401 -4.0167 -4.0106 -4.0028 -3.9953 3.8741 3.8859 6.8576 6.9498 6.9638 7.0304 7.6191 7.7210 8.0558 8.1312 8.3458 8.4084 9.1221 9.3018 9.5962 9.6765 11.4384 11.4619 14.2544 14.2568 16.6159 16.6431 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 0.8575 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 7645 PWs) bands (ev): -67.8281 -67.8281 -38.4493 -38.4490 -36.3191 -36.3191 -35.8201 -35.8186 -34.5536 -34.5532 -34.5525 -34.5516 -4.8727 -4.8691 -4.8647 -4.8564 -4.0432 -4.0370 -4.0180 -4.0046 -4.0012 -3.9950 4.3193 4.3386 6.6438 6.6825 7.0458 7.0869 7.8402 7.9664 8.0754 8.2294 8.3307 8.4402 8.7909 8.8889 9.1555 9.1916 10.2149 10.2294 14.8760 14.8877 16.2821 16.3014 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 9.6207 ev ! total energy = -396.48176520 Ry Harris-Foulkes estimate = -396.48176520 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -177.65025899 Ry hartree contribution = 105.03575421 Ry xc contribution = -83.25922048 Ry ewald contribution = -240.60801615 Ry smearing contrib. (-TS) = -0.00002378 Ry convergence has been achieved in 9 iterations Writing output data file Li2InRh.save init_run : 7.42s CPU 3.88s WALL ( 1 calls) electrons : 164.36s CPU 85.00s WALL ( 1 calls) Called by init_run: wfcinit : 6.50s CPU 3.37s WALL ( 1 calls) potinit : 0.09s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 136.36s CPU 70.25s WALL ( 9 calls) sum_band : 25.95s CPU 13.51s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.11s CPU 0.06s WALL ( 10 calls) newd : 1.90s CPU 1.10s WALL ( 10 calls) mix_rho : 0.12s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.27s WALL ( 836 calls) cegterg : 131.96s CPU 68.00s WALL ( 396 calls) Called by sum_band: sum_band:bec : 2.96s CPU 1.53s WALL ( 396 calls) addusdens : 0.87s CPU 0.59s WALL ( 9 calls) Called by *egterg: h_psi : 101.62s CPU 52.55s WALL ( 1588 calls) s_psi : 3.48s CPU 1.80s WALL ( 1588 calls) g_psi : 0.17s CPU 0.08s WALL ( 1148 calls) cdiaghg : 20.96s CPU 10.75s WALL ( 1544 calls) cegterg:over : 3.74s CPU 1.86s WALL ( 1148 calls) cegterg:upda : 3.34s CPU 1.66s WALL ( 1148 calls) cegterg:last : 1.05s CPU 0.54s WALL ( 396 calls) cdiaghg:chol : 1.20s CPU 0.62s WALL ( 1544 calls) cdiaghg:inve : 0.52s CPU 0.27s WALL ( 1544 calls) cdiaghg:para : 1.01s CPU 0.58s WALL ( 3088 calls) Called by h_psi: h_psi:vloc : 94.04s CPU 48.68s WALL ( 1588 calls) h_psi:vnl : 7.32s CPU 3.74s WALL ( 1588 calls) add_vuspsi : 3.98s CPU 2.03s WALL ( 1588 calls) General routines calbec : 4.40s CPU 2.25s WALL ( 1984 calls) fft : 0.25s CPU 0.13s WALL ( 186 calls) fftw : 108.57s CPU 56.19s WALL ( 226868 calls) Parallel routines fft_scatter : 38.51s CPU 19.74s WALL ( 227054 calls) PWSCF : 2m56.77s CPU 1m35.61s WALL This run was terminated on: 4: 1:44 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=