Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:38:56 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 40 11 2899 996 158 Max 82 41 12 2903 1020 162 Sum 2917 1453 421 104459 36325 5769 bravais-lattice index = 14 lattice parameter (alat) = 8.1043 a.u. unit-cell volume = 376.3821 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 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)= 8.104284 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 Sb 5.00 121.76000 Sb( 1.00) Ru 16.00 101.07000 Ru( 1.00) V 13.00 50.94150 V( 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: 104459 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 36325 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 256, 42) NL pseudopotentials 0.20 Mb ( 128, 102) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2903) G-vector shells 0.00 Mb ( 646) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 256, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.13 Mb ( 102, 2, 42) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 33.99773, renormalised to 34.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 11.1 secs total energy = -353.24970706 Ry Harris-Foulkes estimate = -353.93369577 Ry estimated scf accuracy < 0.84846238 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 4.1 total cpu time spent up to now is 19.8 secs total energy = -353.13377502 Ry Harris-Foulkes estimate = -355.77794544 Ry estimated scf accuracy < 9.78654958 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 4.1 total cpu time spent up to now is 28.0 secs total energy = -353.77840175 Ry Harris-Foulkes estimate = -353.84980407 Ry estimated scf accuracy < 0.20010814 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-04, avg # of iterations = 3.6 total cpu time spent up to now is 34.3 secs total energy = -353.74602201 Ry Harris-Foulkes estimate = -353.87084340 Ry estimated scf accuracy < 0.61204248 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-04, avg # of iterations = 3.7 total cpu time spent up to now is 40.6 secs total energy = -353.80972377 Ry Harris-Foulkes estimate = -353.85032059 Ry estimated scf accuracy < 0.21310711 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-04, avg # of iterations = 2.1 total cpu time spent up to now is 45.6 secs total energy = -353.83029770 Ry Harris-Foulkes estimate = -353.83072102 Ry estimated scf accuracy < 0.00376909 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 4.5 total cpu time spent up to now is 53.4 secs total energy = -353.83238519 Ry Harris-Foulkes estimate = -353.83348087 Ry estimated scf accuracy < 0.00871148 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 2.3 total cpu time spent up to now is 58.5 secs total energy = -353.83272897 Ry Harris-Foulkes estimate = -353.83281316 Ry estimated scf accuracy < 0.00029361 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-07, avg # of iterations = 4.5 total cpu time spent up to now is 65.7 secs total energy = -353.83282346 Ry Harris-Foulkes estimate = -353.83291725 Ry estimated scf accuracy < 0.00071516 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-07, avg # of iterations = 2.7 total cpu time spent up to now is 70.9 secs total energy = -353.83284890 Ry Harris-Foulkes estimate = -353.83285544 Ry estimated scf accuracy < 0.00004001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 3.6 total cpu time spent up to now is 76.7 secs total energy = -353.83285406 Ry Harris-Foulkes estimate = -353.83285445 Ry estimated scf accuracy < 0.00000139 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-09, avg # of iterations = 4.1 total cpu time spent up to now is 83.9 secs total energy = -353.83285489 Ry Harris-Foulkes estimate = -353.83285491 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-10, avg # of iterations = 2.1 total cpu time spent up to now is 89.0 secs total energy = -353.83285488 Ry Harris-Foulkes estimate = -353.83285490 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 3.7 total cpu time spent up to now is 95.9 secs total energy = -353.83285488 Ry Harris-Foulkes estimate = -353.83285491 Ry estimated scf accuracy < 0.00000019 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 2.5 total cpu time spent up to now is 101.1 secs total energy = -353.83285488 Ry Harris-Foulkes estimate = -353.83285489 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-11, avg # of iterations = 3.2 total cpu time spent up to now is 106.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4573 PWs) bands (ev): -57.6645 -57.6645 -51.0626 -51.0626 -30.2948 -30.2948 -27.1373 -27.1373 -27.1373 -27.1373 -25.4461 -25.4461 -24.6092 -24.6092 -24.6092 -24.6092 2.3169 2.3169 9.4474 9.4474 9.6312 9.6312 9.6312 9.6312 10.8354 10.8354 10.8354 10.8354 12.9375 12.9375 13.0217 13.0217 13.0217 13.0217 14.7902 14.7902 14.7902 14.7902 16.1584 16.1584 17.0040 17.0040 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 k = 0.0000 0.0000 0.1750 ( 4546 PWs) bands (ev): -57.6643 -57.6643 -51.0628 -51.0628 -30.2955 -30.2955 -27.1397 -27.1397 -27.1386 -27.1385 -25.4437 -25.4437 -24.6107 -24.6107 -24.6080 -24.6079 2.5192 2.5192 9.2801 9.2801 9.5047 9.5047 9.5436 9.6016 10.9335 10.9718 10.9718 11.0346 12.5285 12.5285 12.9010 12.9010 12.9552 12.9735 14.7496 14.7651 14.7651 14.7755 15.9657 15.9657 17.1225 17.1225 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 k = 0.0000 0.0000 0.3499 ( 4567 PWs) bands (ev): -57.6638 -57.6638 -51.0632 -51.0632 -30.2972 -30.2972 -27.1457 -27.1457 -27.1415 -27.1415 -25.4383 -25.4383 -24.6143 -24.6143 -24.6053 -24.6053 3.0383 3.0383 8.7096 8.7096 9.4054 9.4054 9.4616 9.5223 11.1537 11.1713 11.1713 11.2802 11.7809 11.7809 12.8944 12.8944 12.9469 12.9790 14.6303 14.6519 14.6519 14.6734 15.4236 15.4236 17.0518 17.0518 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 k = 0.0000 0.0000 0.5249 ( 4536 PWs) bands (ev): -57.6634 -57.6634 -51.0635 -51.0635 -30.2984 -30.2984 -27.1503 -27.1503 -27.1439 -27.1439 -25.4339 -25.4339 -24.6171 -24.6171 -24.6031 -24.6031 3.5564 3.5564 8.1206 8.1206 9.3783 9.3783 9.4494 9.4749 11.1765 11.1765 11.2529 11.3077 11.4295 11.4295 13.1507 13.1507 13.1853 13.1948 14.4241 14.4241 14.4349 14.4624 14.6415 14.6415 16.8443 16.8443 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 k = 0.0000 0.1650-0.0583 ( 4546 PWs) bands (ev): -57.6643 -57.6643 -51.0628 -51.0628 -30.2955 -30.2955 -27.1397 -27.1397 -27.1386 -27.1385 -25.4437 -25.4437 -24.6107 -24.6107 -24.6080 -24.6079 2.5192 2.5192 9.2801 9.2801 9.5047 9.5047 9.5436 9.6016 10.9335 10.9718 10.9718 11.0346 12.5285 12.5285 12.9010 12.9010 12.9552 12.9735 14.7496 14.7651 14.7651 14.7755 15.9657 15.9657 17.1225 17.1225 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 k = 0.0000 0.1650 0.1166 ( 4553 PWs) bands (ev): -57.6642 -57.6642 -51.0628 -51.0628 -30.2957 -30.2957 -27.1414 -27.1414 -27.1382 -27.1382 -25.4429 -25.4429 -24.6101 -24.6101 -24.6087 -24.6087 2.5838 2.5838 8.9778 8.9778 9.6520 9.6520 9.7675 9.7675 10.9381 10.9381 11.0074 11.0074 12.6496 12.6496 12.7698 12.7698 12.8189 12.8189 14.6070 14.6070 14.8355 14.8355 15.9224 15.9224 16.8833 16.8833 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 k = 0.0000 0.1650 0.2916 ( 4562 PWs) bands (ev): -57.6638 -57.6638 -51.0631 -51.0631 -30.2979 -30.2963 -27.1481 -27.1460 -27.1413 -27.1383 -25.4409 -25.4362 -24.6140 -24.6121 -24.6069 -24.6063 2.9876 2.9916 8.5867 8.5895 9.6062 9.6246 9.7611 9.7928 11.0389 11.0789 11.1851 11.2433 12.0427 12.0477 12.6820 12.6994 12.7515 12.7769 14.4019 14.4166 14.7893 14.7982 15.6481 15.6538 16.3415 16.4152 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 k = 0.0000 0.1650 0.4666 ( 4554 PWs) bands (ev): -57.6634 -57.6634 -51.0635 -51.0635 -30.3004 -30.2967 -27.1568 -27.1500 -27.1435 -27.1386 -25.4391 -25.4286 -24.6181 -24.6147 -24.6042 -24.6036 3.5013 3.5134 8.2893 8.3068 9.3583 9.3747 9.6628 9.6713 11.1920 11.2193 11.2990 11.3467 11.5027 11.5033 12.7891 12.8037 12.9682 12.9897 14.2375 14.2512 14.5206 14.5309 14.8459 14.8734 16.0899 16.1369 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 k = 0.0000 0.1650-0.5832 ( 4545 PWs) bands (ev): -57.6633 -57.6633 -51.0636 -51.0636 -30.3013 -30.2966 -27.1605 -27.1503 -27.1436 -27.1392 -25.4389 -25.4258 -24.6195 -24.6156 -24.6031 -24.6028 3.6889 3.7061 8.1985 8.2331 9.3076 9.3145 9.4948 9.5150 11.1613 11.2136 11.3496 11.3802 11.3967 11.4412 12.9531 12.9943 13.0162 13.0194 14.1110 14.1255 14.4874 14.4884 14.5484 14.5607 15.9163 15.9823 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 k = 0.0000 0.1650-0.4082 ( 4564 PWs) bands (ev): -57.6636 -57.6636 -51.0634 -51.0634 -30.3000 -30.2962 -27.1563 -27.1467 -27.1417 -27.1397 -25.4405 -25.4300 -24.6173 -24.6144 -24.6043 -24.6042 3.3408 3.3519 8.4679 8.4932 9.3340 9.3667 9.5508 9.5836 11.1745 11.1847 11.2982 11.3868 11.6547 11.6793 12.7135 12.7771 12.8483 12.8723 14.1818 14.1913 14.7836 14.8038 15.1303 15.1775 15.9752 16.0284 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 k = 0.0000 0.1650-0.2333 ( 4571 PWs) bands (ev): -57.6640 -57.6640 -51.0630 -51.0630 -30.2974 -30.2957 -27.1471 -27.1417 -27.1396 -27.1395 -25.4426 -25.4380 -24.6133 -24.6121 -24.6066 -24.6066 2.8236 2.8272 8.8998 8.9014 9.3438 9.3781 9.7205 9.7575 11.0337 11.0883 11.1228 11.2143 12.1787 12.1937 12.6036 12.6685 12.8999 12.9161 14.5118 14.5302 14.8409 14.8605 15.8889 15.9096 16.3554 16.4437 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 k = 0.0000 0.3299-0.1166 ( 4567 PWs) bands (ev): -57.6638 -57.6638 -51.0632 -51.0632 -30.2972 -30.2972 -27.1457 -27.1457 -27.1415 -27.1415 -25.4383 -25.4383 -24.6143 -24.6143 -24.6053 -24.6053 3.0383 3.0383 8.7096 8.7096 9.4054 9.4054 9.4616 9.5223 11.1537 11.1713 11.1713 11.2802 11.7809 11.7809 12.8944 12.8944 12.9469 12.9790 14.6303 14.6519 14.6519 14.6734 15.4236 15.4236 17.0518 17.0518 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 k = 0.0000 0.3299 0.0583 ( 4562 PWs) bands (ev): -57.6638 -57.6638 -51.0631 -51.0631 -30.2979 -30.2963 -27.1481 -27.1460 -27.1413 -27.1383 -25.4409 -25.4362 -24.6140 -24.6121 -24.6069 -24.6063 2.9876 2.9916 8.5867 8.5895 9.6062 9.6246 9.7611 9.7928 11.0389 11.0789 11.1851 11.2433 12.0427 12.0477 12.6820 12.6994 12.7515 12.7769 14.4019 14.4166 14.7893 14.7982 15.6481 15.6538 16.3415 16.4152 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 k = 0.0000 0.3299 0.2333 ( 4568 PWs) bands (ev): -57.6636 -57.6636 -51.0633 -51.0633 -30.2980 -30.2980 -27.1507 -27.1507 -27.1407 -27.1407 -25.4359 -25.4359 -24.6124 -24.6124 -24.6077 -24.6077 3.2303 3.2303 8.2519 8.2519 9.9986 9.9986 10.1386 10.1386 10.8074 10.8074 11.4043 11.4043 12.1749 12.1749 12.3883 12.3883 12.4432 12.4432 14.1174 14.1174 14.7308 14.7308 15.3264 15.3264 15.7957 15.7957 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 k = 0.0000 0.3299 0.4082 ( 4548 PWs) bands (ev): -57.6633 -57.6633 -51.0636 -51.0636 -30.3009 -30.2972 -27.1584 -27.1543 -27.1447 -27.1372 -25.4376 -25.4271 -24.6176 -24.6119 -24.6075 -24.6047 3.5998 3.6122 8.1999 8.2040 9.8191 9.8756 10.1266 10.1371 10.9842 11.0669 11.4912 11.4958 11.5720 11.6044 12.3190 12.3462 12.5352 12.5571 13.9135 13.9214 14.5809 14.5820 14.8226 14.8254 15.2342 15.3002 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 k = 0.0000 0.3299-0.6415 ( 4540 PWs) bands (ev): -57.6631 -57.6631 -51.0637 -51.0637 -30.3029 -30.2963 -27.1657 -27.1552 -27.1450 -27.1346 -25.4400 -25.4210 -24.6210 -24.6135 -24.6049 -24.6027 3.8158 3.8418 8.5133 8.5251 9.2424 9.3105 9.8382 9.8747 10.9324 10.9929 11.4894 11.5544 11.5986 11.6135 12.2991 12.3591 12.6440 12.6537 14.0785 14.0958 14.3614 14.3719 14.5778 14.5853 15.0322 15.1244 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 k = 0.0000 0.3299-0.4666 ( 4532 PWs) bands (ev): -57.6632 -57.6632 -51.0636 -51.0636 -30.3025 -30.2958 -27.1651 -27.1518 -27.1432 -27.1356 -25.4413 -25.4224 -24.6205 -24.6145 -24.6037 -24.6028 3.6931 3.7178 8.5742 8.6370 9.1644 9.1800 9.5120 9.5522 11.0462 11.1016 11.4757 11.5685 11.6653 11.7495 12.4488 12.5852 12.6359 12.6699 13.7696 13.8191 14.7769 14.7913 14.8337 14.8432 15.1383 15.2454 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 k = 0.0000 0.3299-0.2916 ( 4564 PWs) bands (ev): -57.6636 -57.6636 -51.0634 -51.0634 -30.3000 -30.2962 -27.1563 -27.1467 -27.1417 -27.1397 -25.4405 -25.4300 -24.6173 -24.6144 -24.6043 -24.6042 3.3408 3.3519 8.4679 8.4932 9.3340 9.3667 9.5508 9.5836 11.1745 11.1847 11.2982 11.3868 11.6547 11.6793 12.7135 12.7771 12.8483 12.8723 14.1818 14.1913 14.7836 14.8038 15.1303 15.1775 15.9752 16.0284 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 k = 0.0000 0.4949-0.1750 ( 4536 PWs) bands (ev): -57.6634 -57.6634 -51.0635 -51.0635 -30.2984 -30.2984 -27.1503 -27.1503 -27.1439 -27.1439 -25.4339 -25.4339 -24.6171 -24.6171 -24.6031 -24.6031 3.5564 3.5564 8.1206 8.1206 9.3783 9.3783 9.4494 9.4749 11.1765 11.1765 11.2529 11.3077 11.4295 11.4295 13.1507 13.1507 13.1853 13.1948 14.4241 14.4241 14.4349 14.4624 14.6415 14.6415 16.8443 16.8443 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 k = 0.0000 0.4949-0.0000 ( 4554 PWs) bands (ev): -57.6634 -57.6634 -51.0635 -51.0635 -30.3004 -30.2967 -27.1568 -27.1500 -27.1435 -27.1386 -25.4391 -25.4286 -24.6181 -24.6147 -24.6042 -24.6036 3.5013 3.5134 8.2893 8.3068 9.3583 9.3747 9.6628 9.6713 11.1920 11.2193 11.2990 11.3467 11.5027 11.5033 12.7891 12.8037 12.9682 12.9897 14.2375 14.2512 14.5206 14.5309 14.8459 14.8734 16.0899 16.1369 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 k = 0.0000 0.4949 0.1750 ( 4548 PWs) bands (ev): -57.6633 -57.6633 -51.0636 -51.0636 -30.3009 -30.2972 -27.1584 -27.1543 -27.1447 -27.1372 -25.4376 -25.4271 -24.6176 -24.6119 -24.6075 -24.6047 3.5998 3.6122 8.1999 8.2040 9.8191 9.8756 10.1266 10.1371 10.9842 11.0669 11.4912 11.4958 11.5720 11.6044 12.3190 12.3462 12.5352 12.5571 13.9135 13.9214 14.5809 14.5820 14.8226 14.8254 15.2342 15.3002 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 k = 0.0000 0.4949 0.3499 ( 4544 PWs) bands (ev): -57.6631 -57.6631 -51.0637 -51.0637 -30.2997 -30.2997 -27.1581 -27.1581 -27.1426 -27.1426 -25.4305 -25.4305 -24.6143 -24.6143 -24.6070 -24.6070 3.7766 3.7766 8.1434 8.1434 10.3634 10.3634 10.5419 10.5419 10.6723 10.6723 11.3033 11.3033 11.9099 11.9099 12.1088 12.1088 12.2117 12.2117 13.5506 13.5506 14.4912 14.4912 14.7256 14.7256 14.8009 14.8010 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 k = 0.0000 0.4949-0.6999 ( 4550 PWs) bands (ev): -57.6630 -57.6630 -51.0638 -51.0638 -30.3023 -30.2976 -27.1630 -27.1580 -27.1462 -27.1368 -25.4363 -25.4231 -24.6192 -24.6107 -24.6089 -24.6040 3.8622 3.8801 8.3122 8.3180 9.9675 10.1152 10.3154 10.3668 10.6649 10.7204 11.2859 11.3595 11.7485 11.8357 12.0511 12.0518 12.3667 12.4045 13.7917 13.7958 14.3379 14.3398 14.5811 14.6081 14.6902 14.7026 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 k = 0.0000 0.4949-0.5249 ( 4540 PWs) bands (ev): -57.6631 -57.6631 -51.0637 -51.0637 -30.3029 -30.2963 -27.1657 -27.1552 -27.1450 -27.1346 -25.4400 -25.4210 -24.6210 -24.6135 -24.6049 -24.6027 3.8158 3.8418 8.5133 8.5251 9.2424 9.3105 9.8382 9.8747 10.9324 10.9929 11.4894 11.5544 11.5986 11.6135 12.2991 12.3591 12.6440 12.6537 14.0785 14.0958 14.3614 14.3719 14.5778 14.5853 15.0322 15.1244 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 k = 0.0000 0.4949-0.3499 ( 4545 PWs) bands (ev): -57.6633 -57.6633 -51.0636 -51.0636 -30.3013 -30.2966 -27.1605 -27.1503 -27.1436 -27.1392 -25.4389 -25.4258 -24.6195 -24.6156 -24.6031 -24.6028 3.6889 3.7061 8.1985 8.2331 9.3076 9.3145 9.4948 9.5150 11.1613 11.2136 11.3496 11.3802 11.3967 11.4412 12.9531 12.9943 13.0162 13.0194 14.1110 14.1255 14.4874 14.4884 14.5484 14.5607 15.9163 15.9823 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 k = 0.1429 0.2474-0.1750 ( 4562 PWs) bands (ev): -57.6638 -57.6638 -51.0631 -51.0631 -30.2979 -30.2963 -27.1481 -27.1460 -27.1413 -27.1383 -25.4409 -25.4362 -24.6140 -24.6121 -24.6069 -24.6063 2.9876 2.9916 8.5867 8.5895 9.6062 9.6246 9.7611 9.7928 11.0389 11.0789 11.1851 11.2433 12.0427 12.0477 12.6820 12.6994 12.7515 12.7769 14.4019 14.4166 14.7893 14.7982 15.6481 15.6538 16.3415 16.4152 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 k = 0.1429 0.2474-0.0000 ( 4571 PWs) bands (ev): -57.6640 -57.6640 -51.0630 -51.0630 -30.2974 -30.2957 -27.1471 -27.1417 -27.1396 -27.1395 -25.4426 -25.4380 -24.6133 -24.6121 -24.6066 -24.6066 2.8236 2.8272 8.8998 8.9014 9.3438 9.3781 9.7205 9.7575 11.0337 11.0883 11.1228 11.2143 12.1787 12.1937 12.6036 12.6685 12.8999 12.9161 14.5118 14.5302 14.8409 14.8605 15.8889 15.9096 16.3554 16.4437 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 k = 0.1429 0.2474 0.3499 ( 4552 PWs) bands (ev): -57.6635 -57.6635 -51.0634 -51.0634 -30.3004 -30.2963 -27.1570 -27.1497 -27.1433 -27.1368 -25.4404 -25.4288 -24.6173 -24.6130 -24.6057 -24.6047 3.3829 3.3951 8.3581 8.3709 9.5408 9.6691 9.7289 9.8499 11.1183 11.1604 11.3274 11.3763 11.7730 11.8299 12.4140 12.4979 12.6681 12.7267 14.0775 14.0879 14.7541 14.7752 15.1984 15.2427 15.5603 15.5982 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 k = 0.1429 0.2474-0.6999 ( 4536 PWs) bands (ev): -57.6632 -57.6632 -51.0636 -51.0636 -30.3025 -30.2961 -27.1639 -27.1541 -27.1444 -27.1348 -25.4405 -25.4223 -24.6206 -24.6140 -24.6039 -24.6031 3.7345 3.7584 8.4499 8.4758 9.2132 9.2664 9.7439 9.7853 11.0776 11.1346 11.3560 11.4231 11.5740 11.6333 12.3989 12.4350 12.8154 12.8837 13.9402 13.9628 14.4851 14.5249 14.6864 14.6930 15.2303 15.3172 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 k = 0.1429 0.4124-0.2333 ( 4554 PWs) bands (ev): -57.6634 -57.6634 -51.0635 -51.0635 -30.3004 -30.2967 -27.1568 -27.1500 -27.1435 -27.1386 -25.4391 -25.4286 -24.6181 -24.6147 -24.6042 -24.6036 3.5013 3.5134 8.2893 8.3068 9.3583 9.3747 9.6628 9.6713 11.1920 11.2193 11.2990 11.3467 11.5027 11.5033 12.7891 12.8037 12.9682 12.9897 14.2375 14.2512 14.5206 14.5309 14.8459 14.8734 16.0899 16.1369 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 k = 0.1429 0.4124-0.0583 ( 4564 PWs) bands (ev): -57.6636 -57.6636 -51.0634 -51.0634 -30.3000 -30.2962 -27.1563 -27.1467 -27.1417 -27.1397 -25.4405 -25.4300 -24.6173 -24.6144 -24.6043 -24.6042 3.3408 3.3519 8.4679 8.4932 9.3340 9.3667 9.5508 9.5836 11.1745 11.1847 11.2982 11.3868 11.6547 11.6793 12.7135 12.7771 12.8483 12.8723 14.1818 14.1913 14.7836 14.8038 15.1303 15.1775 15.9752 16.0284 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 k = 0.1429 0.4124 0.1166 ( 4552 PWs) bands (ev): -57.6635 -57.6635 -51.0634 -51.0634 -30.3004 -30.2963 -27.1570 -27.1497 -27.1433 -27.1368 -25.4404 -25.4288 -24.6173 -24.6130 -24.6057 -24.6047 3.3829 3.3951 8.3581 8.3709 9.5408 9.6691 9.7289 9.8499 11.1183 11.1604 11.3274 11.3763 11.7730 11.8299 12.4140 12.4979 12.6681 12.7267 14.0775 14.0879 14.7541 14.7752 15.1984 15.2427 15.5603 15.5982 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 k = 0.1429 0.4124 0.2916 ( 4548 PWs) bands (ev): -57.6633 -57.6633 -51.0636 -51.0636 -30.3009 -30.2972 -27.1584 -27.1543 -27.1447 -27.1372 -25.4376 -25.4271 -24.6176 -24.6119 -24.6075 -24.6047 3.5998 3.6122 8.1999 8.2040 9.8191 9.8756 10.1266 10.1371 10.9842 11.0669 11.4912 11.4958 11.5720 11.6044 12.3190 12.3462 12.5352 12.5571 13.9135 13.9214 14.5809 14.5820 14.8226 14.8254 15.2342 15.3002 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 k = 0.1429 0.4124-0.7582 ( 4549 PWs) bands (ev): -57.6631 -57.6631 -51.0637 -51.0637 -30.3027 -30.2968 -27.1627 -27.1588 -27.1460 -27.1344 -25.4387 -25.4218 -24.6204 -24.6116 -24.6070 -24.6035 3.8168 3.8391 8.3726 8.3796 9.6241 9.7421 10.2336 10.2951 10.8683 10.9107 11.2308 11.3221 11.6514 11.7407 11.9762 11.9938 12.6887 12.7580 13.8240 13.8375 14.4469 14.4719 14.5435 14.5506 14.8141 14.8700 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 k = 0.1429 0.4124-0.5832 ( 4529 PWs) bands (ev): -57.6630 -57.6630 -51.0638 -51.0637 -30.3036 -30.2960 -27.1660 -27.1591 -27.1456 -27.1323 -25.4407 -25.4189 -24.6221 -24.6128 -24.6048 -24.6029 3.8712 3.9012 8.7123 8.7924 9.0684 9.2506 10.0490 10.1012 10.7161 10.7692 11.4838 11.5869 11.6659 11.7621 11.7892 11.8324 12.8284 12.9347 13.9958 14.0294 14.3744 14.3992 14.4827 14.5048 14.7622 14.8528 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 k = 0.1429 0.4124-0.4082 ( 4536 PWs) bands (ev): -57.6632 -57.6632 -51.0636 -51.0636 -30.3025 -30.2961 -27.1639 -27.1541 -27.1444 -27.1348 -25.4405 -25.4223 -24.6206 -24.6140 -24.6039 -24.6031 3.7345 3.7584 8.4499 8.4758 9.2132 9.2664 9.7439 9.7853 11.0776 11.1346 11.3560 11.4231 11.5740 11.6333 12.3989 12.4350 12.8154 12.8837 13.9402 13.9628 14.4851 14.5249 14.6864 14.6930 15.2303 15.3172 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 k = 0.1429-0.5774 0.1166 ( 4545 PWs) bands (ev): -57.6633 -57.6633 -51.0636 -51.0636 -30.3013 -30.2966 -27.1605 -27.1503 -27.1436 -27.1392 -25.4389 -25.4258 -24.6195 -24.6156 -24.6031 -24.6028 3.6889 3.7061 8.1985 8.2331 9.3076 9.3145 9.4948 9.5150 11.1613 11.2136 11.3496 11.3802 11.3967 11.4412 12.9531 12.9943 13.0162 13.0194 14.1110 14.1255 14.4874 14.4884 14.5484 14.5607 15.9163 15.9823 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 k = 0.1429-0.5774 0.4666 ( 4536 PWs) bands (ev): -57.6632 -57.6632 -51.0636 -51.0636 -30.3025 -30.2961 -27.1639 -27.1541 -27.1444 -27.1348 -25.4405 -25.4223 -24.6206 -24.6140 -24.6039 -24.6031 3.7345 3.7584 8.4499 8.4758 9.2132 9.2664 9.7439 9.7853 11.0776 11.1346 11.3560 11.4231 11.5740 11.6333 12.3989 12.4350 12.8154 12.8837 13.9402 13.9628 14.4851 14.5249 14.6864 14.6930 15.2303 15.3172 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 k = 0.1429-0.5774 0.6415 ( 4549 PWs) bands (ev): -57.6631 -57.6631 -51.0637 -51.0637 -30.3027 -30.2968 -27.1627 -27.1588 -27.1460 -27.1344 -25.4387 -25.4218 -24.6204 -24.6116 -24.6070 -24.6035 3.8168 3.8391 8.3726 8.3796 9.6241 9.7421 10.2336 10.2951 10.8683 10.9107 11.2308 11.3221 11.6514 11.7407 11.9762 11.9938 12.6887 12.7580 13.8240 13.8375 14.4469 14.4719 14.5435 14.5506 14.8141 14.8700 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 k = 0.1429-0.5774-0.4082 ( 4550 PWs) bands (ev): -57.6630 -57.6630 -51.0638 -51.0638 -30.3023 -30.2976 -27.1630 -27.1580 -27.1462 -27.1368 -25.4363 -25.4231 -24.6192 -24.6107 -24.6089 -24.6040 3.8622 3.8801 8.3122 8.3180 9.9675 10.1152 10.3154 10.3668 10.6649 10.7204 11.2859 11.3595 11.7485 11.8357 12.0511 12.0518 12.3667 12.4045 13.7917 13.7958 14.3379 14.3398 14.5811 14.6081 14.6902 14.7026 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 k = 0.2857-0.6598 0.0583 ( 4540 PWs) bands (ev): -57.6631 -57.6631 -51.0637 -51.0637 -30.3029 -30.2963 -27.1657 -27.1552 -27.1450 -27.1346 -25.4400 -25.4210 -24.6210 -24.6135 -24.6049 -24.6027 3.8158 3.8418 8.5133 8.5251 9.2424 9.3105 9.8382 9.8747 10.9324 10.9929 11.4894 11.5544 11.5986 11.6135 12.2991 12.3591 12.6440 12.6537 14.0785 14.0958 14.3614 14.3719 14.5778 14.5853 15.0322 15.1244 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 k = 0.2857-0.6598 0.2333 ( 4536 PWs) bands (ev): -57.6632 -57.6632 -51.0636 -51.0636 -30.3025 -30.2961 -27.1639 -27.1541 -27.1444 -27.1348 -25.4405 -25.4223 -24.6206 -24.6140 -24.6039 -24.6031 3.7345 3.7584 8.4499 8.4758 9.2132 9.2664 9.7439 9.7853 11.0776 11.1346 11.3560 11.4231 11.5740 11.6333 12.3989 12.4350 12.8154 12.8837 13.9402 13.9628 14.4851 14.5249 14.6864 14.6930 15.2303 15.3172 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 k = 0.2857-0.6598 0.4082 ( 4532 PWs) bands (ev): -57.6632 -57.6632 -51.0636 -51.0636 -30.3025 -30.2958 -27.1651 -27.1518 -27.1432 -27.1356 -25.4413 -25.4224 -24.6205 -24.6145 -24.6037 -24.6028 3.6931 3.7178 8.5742 8.6370 9.1644 9.1800 9.5120 9.5522 11.0462 11.1016 11.4757 11.5685 11.6653 11.7495 12.4488 12.5852 12.6359 12.6699 13.7696 13.8191 14.7769 14.7913 14.8337 14.8432 15.1383 15.2454 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 k = 0.2857-0.6598-0.2916 ( 4529 PWs) bands (ev): -57.6630 -57.6630 -51.0638 -51.0637 -30.3036 -30.2960 -27.1660 -27.1591 -27.1456 -27.1323 -25.4407 -25.4189 -24.6221 -24.6128 -24.6048 -24.6029 3.8712 3.9012 8.7123 8.7924 9.0684 9.2506 10.0490 10.1012 10.7161 10.7692 11.4838 11.5869 11.6659 11.7621 11.7892 11.8324 12.8284 12.9347 13.9958 14.0294 14.3744 14.3992 14.4827 14.5048 14.7622 14.8528 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 the Fermi energy is 13.3730 ev ! total energy = -353.83285488 Ry Harris-Foulkes estimate = -353.83285489 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -164.28318212 Ry hartree contribution = 95.98100861 Ry xc contribution = -52.85250714 Ry ewald contribution = -232.67817424 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file VSbRu.save init_run : 4.58s CPU 2.46s WALL ( 1 calls) electrons : 194.78s CPU 102.03s WALL ( 1 calls) Called by init_run: wfcinit : 3.53s CPU 1.84s WALL ( 1 calls) potinit : 0.17s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 161.06s CPU 84.23s WALL ( 16 calls) sum_band : 28.34s CPU 14.99s WALL ( 16 calls) v_of_rho : 0.31s CPU 0.16s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.30s CPU 0.15s WALL ( 17 calls) newd : 4.81s CPU 2.53s WALL ( 17 calls) mix_rho : 0.25s CPU 0.13s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.28s WALL ( 1452 calls) cegterg : 155.38s CPU 81.35s WALL ( 704 calls) Called by sum_band: sum_band:bec : 4.88s CPU 2.49s WALL ( 704 calls) addusdens : 2.68s CPU 1.51s WALL ( 16 calls) Called by *egterg: h_psi : 102.43s CPU 54.29s WALL ( 3103 calls) s_psi : 3.72s CPU 1.90s WALL ( 3103 calls) g_psi : 0.20s CPU 0.08s WALL ( 2355 calls) cdiaghg : 40.45s CPU 20.54s WALL ( 3059 calls) cegterg:over : 4.05s CPU 2.06s WALL ( 2355 calls) cegterg:upda : 3.44s CPU 1.84s WALL ( 2355 calls) cegterg:last : 1.07s CPU 0.58s WALL ( 704 calls) cdiaghg:chol : 2.27s CPU 1.15s WALL ( 3059 calls) cdiaghg:inve : 0.97s CPU 0.49s WALL ( 3059 calls) cdiaghg:para : 2.22s CPU 1.11s WALL ( 6118 calls) Called by h_psi: h_psi:vloc : 91.84s CPU 48.77s WALL ( 3103 calls) h_psi:vnl : 10.40s CPU 5.42s WALL ( 3103 calls) add_vuspsi : 6.20s CPU 3.17s WALL ( 3103 calls) General routines calbec : 5.61s CPU 2.99s WALL ( 3807 calls) fft : 1.04s CPU 0.54s WALL ( 511 calls) ffts : 0.20s CPU 0.10s WALL ( 132 calls) fftw : 101.36s CPU 53.86s WALL ( 366828 calls) interpolate : 0.33s CPU 0.17s WALL ( 132 calls) Parallel routines fft_scatter : 57.67s CPU 30.48s WALL ( 367471 calls) PWSCF : 3m23.42s CPU 1m49.80s WALL This run was terminated on: 4:40:46 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=