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 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 41 41 12 1040 1040 159 Max 42 42 13 1044 1044 163 Sum 1483 1483 433 37509 37509 5817 bravais-lattice index = 14 lattice parameter (alat) = 8.1978 a.u. unit-cell volume = 389.5653 (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 = 320.0000 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)= 8.197821 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 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. # 3 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 atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ru 16.00 101.07000 Ru( 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: 37509 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 274, 42) NL pseudopotentials 0.21 Mb ( 137, 102) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1042) G-vector shells 0.00 Mb ( 315) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 274, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.13 Mb ( 102, 2, 42) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 33.99781, renormalised to 34.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.2 secs total energy = -348.82421462 Ry Harris-Foulkes estimate = -349.00646364 Ry estimated scf accuracy < 0.27818721 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-04, avg # of iterations = 3.3 total cpu time spent up to now is 22.0 secs total energy = -348.69012608 Ry Harris-Foulkes estimate = -349.12754281 Ry estimated scf accuracy < 1.32008849 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-04, avg # of iterations = 3.3 total cpu time spent up to now is 28.5 secs total energy = -348.90295065 Ry Harris-Foulkes estimate = -348.94524240 Ry estimated scf accuracy < 0.15508231 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-04, avg # of iterations = 2.1 total cpu time spent up to now is 33.6 secs total energy = -348.92488570 Ry Harris-Foulkes estimate = -348.92836962 Ry estimated scf accuracy < 0.00866492 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-05, avg # of iterations = 3.0 total cpu time spent up to now is 39.6 secs total energy = -348.92647684 Ry Harris-Foulkes estimate = -348.92670242 Ry estimated scf accuracy < 0.00079043 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 3.6 total cpu time spent up to now is 45.7 secs total energy = -348.92663255 Ry Harris-Foulkes estimate = -348.92665252 Ry estimated scf accuracy < 0.00007369 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 2.2 total cpu time spent up to now is 50.7 secs total energy = -348.92664121 Ry Harris-Foulkes estimate = -348.92664191 Ry estimated scf accuracy < 0.00000226 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-09, avg # of iterations = 4.2 total cpu time spent up to now is 57.5 secs total energy = -348.92664233 Ry Harris-Foulkes estimate = -348.92664243 Ry estimated scf accuracy < 0.00000058 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 1.1 total cpu time spent up to now is 62.0 secs total energy = -348.92664231 Ry Harris-Foulkes estimate = -348.92664235 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-10, avg # of iterations = 3.0 total cpu time spent up to now is 67.9 secs total energy = -348.92664234 Ry Harris-Foulkes estimate = -348.92664234 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-11, avg # of iterations = 1.4 total cpu time spent up to now is 72.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4693 PWs) bands (ev): -55.8952 -55.8952 -52.8319 -52.8319 -28.5465 -28.5465 -25.7090 -25.7090 -25.3826 -25.3826 -25.3826 -25.3826 -17.0126 -17.0126 -17.0126 -17.0126 3.6890 3.6890 11.0066 11.0066 11.3970 11.3970 11.3970 11.3970 12.0983 12.0983 12.0983 12.0983 14.6288 14.6288 14.6288 14.6288 14.6716 14.6716 16.9858 16.9858 17.7680 17.7680 17.7680 17.7680 18.2191 18.2192 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 ( 4729 PWs) bands (ev): -55.8948 -55.8948 -52.8324 -52.8324 -28.5460 -28.5460 -25.7362 -25.7362 -25.3836 -25.3835 -25.3571 -25.3571 -17.0155 -17.0155 -17.0111 -17.0111 3.9216 3.9216 10.7674 10.7674 11.0749 11.0749 11.1069 11.1486 12.3905 12.3962 12.3962 12.5119 13.9025 13.9025 14.4733 14.5354 14.5354 14.6115 17.2197 17.2197 17.6066 17.6066 17.6244 17.6585 18.8354 18.8354 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 ( 4711 PWs) bands (ev): -55.8938 -55.8938 -52.8334 -52.8334 -28.5447 -28.5447 -25.7869 -25.7869 -25.3856 -25.3856 -25.3096 -25.3096 -17.0216 -17.0216 -17.0077 -17.0077 4.5235 4.5235 10.0119 10.0119 10.7298 10.7298 10.8492 10.8768 12.6681 12.6806 12.6806 12.8010 13.0435 13.0435 14.5031 14.5204 14.5204 14.6953 17.3749 17.3749 17.4559 17.5434 17.5434 17.5540 19.4781 19.4781 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 ( 4699 PWs) bands (ev): -55.8930 -55.8930 -52.8343 -52.8343 -28.5436 -28.5436 -25.8214 -25.8214 -25.3872 -25.3872 -25.2777 -25.2777 -17.0264 -17.0264 -17.0050 -17.0050 5.1429 5.1429 9.1908 9.1908 10.6315 10.6315 10.7639 10.7738 12.6017 12.6017 12.6330 12.6790 12.7935 12.7935 14.8479 14.8479 14.8904 14.9767 17.0215 17.0215 17.2907 17.2907 17.3876 17.4556 18.8053 18.8053 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 ( 4729 PWs) bands (ev): -55.8948 -55.8948 -52.8324 -52.8324 -28.5460 -28.5460 -25.7362 -25.7362 -25.3836 -25.3835 -25.3571 -25.3571 -17.0155 -17.0155 -17.0111 -17.0111 3.9216 3.9216 10.7674 10.7674 11.0749 11.0749 11.1069 11.1486 12.3905 12.3962 12.3962 12.5119 13.9025 13.9025 14.4733 14.5354 14.5354 14.6115 17.2197 17.2197 17.6066 17.6066 17.6244 17.6585 18.8354 18.8355 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 ( 4729 PWs) bands (ev): -55.8946 -55.8946 -52.8325 -52.8325 -28.5459 -28.5459 -25.7445 -25.7445 -25.3835 -25.3835 -25.3496 -25.3496 -17.0152 -17.0152 -17.0118 -17.0118 3.9924 3.9924 10.2996 10.2996 11.2928 11.2928 11.5310 11.5310 12.2697 12.2697 12.4509 12.4509 14.0967 14.0967 14.2534 14.2534 14.3519 14.3519 17.1366 17.1366 17.4518 17.4518 17.6544 17.6544 18.8597 18.8597 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 ( 4715 PWs) bands (ev): -55.8938 -55.8938 -52.8334 -52.8334 -28.5456 -28.5439 -25.7987 -25.7711 -25.3857 -25.3837 -25.3271 -25.2976 -17.0214 -17.0185 -17.0100 -17.0092 4.4443 4.4529 9.7936 9.8022 11.0678 11.1350 11.3321 11.3539 12.5646 12.5697 12.6164 12.7136 13.3096 13.3937 14.1443 14.2071 14.2535 14.3383 17.1018 17.1177 17.3259 17.3611 17.8363 17.8861 18.9227 18.9261 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 ( 4711 PWs) bands (ev): -55.8930 -55.8930 -52.8343 -52.8343 -28.5455 -28.5417 -25.8484 -25.7943 -25.3877 -25.3852 -25.3069 -25.2507 -17.0278 -17.0221 -17.0075 -17.0065 5.0222 5.0445 9.4277 9.4426 10.6334 10.6862 11.0408 11.0456 12.6394 12.6517 12.7065 12.7521 12.8742 12.9644 14.3443 14.3759 14.6020 14.6699 16.8662 16.9504 17.0848 17.1060 17.6799 17.7396 18.8903 18.9491 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 ( 4696 PWs) bands (ev): -55.8927 -55.8927 -52.8346 -52.8346 -28.5456 -28.5408 -25.8642 -25.7987 -25.3878 -25.3867 -25.3023 -25.2363 -17.0298 -17.0231 -17.0066 -17.0057 5.2399 5.2709 9.2764 9.3114 10.6040 10.6419 10.7724 10.7807 12.5824 12.6458 12.7690 12.8076 12.8317 12.8317 14.5617 14.6099 14.6793 14.7077 16.6194 16.8427 17.0440 17.0782 17.4417 17.4806 19.1059 19.1981 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 ( 4705 PWs) bands (ev): -55.8933 -55.8932 -52.8340 -52.8340 -28.5459 -28.5420 -25.8386 -25.7817 -25.3868 -25.3863 -25.3165 -25.2605 -17.0262 -17.0210 -17.0077 -17.0073 4.8489 4.8719 9.6296 9.6488 10.5722 10.5726 11.0388 11.0794 12.5512 12.5580 12.8896 12.9516 13.0347 13.0383 14.2334 14.3210 14.4061 14.5363 16.6657 16.8900 17.6484 17.6851 17.8388 17.8670 18.8759 19.0244 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 ( 4727 PWs) bands (ev): -55.8942 -55.8942 -52.8331 -52.8330 -28.5461 -28.5444 -25.7839 -25.7540 -25.3852 -25.3844 -25.3409 -25.3120 -17.0198 -17.0176 -17.0098 -17.0097 4.2661 4.2750 10.2216 10.2498 10.6744 10.6752 11.4001 11.4553 12.3828 12.4630 12.7470 12.8411 13.4417 13.5164 14.0256 14.1263 14.4574 14.5712 17.1995 17.3091 17.6265 17.6682 17.7982 17.8338 18.7477 18.7768 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 ( 4711 PWs) bands (ev): -55.8938 -55.8938 -52.8334 -52.8334 -28.5447 -28.5447 -25.7869 -25.7869 -25.3856 -25.3856 -25.3096 -25.3096 -17.0216 -17.0216 -17.0077 -17.0077 4.5235 4.5235 10.0119 10.0119 10.7298 10.7298 10.8492 10.8768 12.6681 12.6806 12.6806 12.8010 13.0435 13.0435 14.5031 14.5204 14.5204 14.6953 17.3749 17.3749 17.4559 17.5434 17.5434 17.5540 19.4781 19.4781 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 ( 4715 PWs) bands (ev): -55.8938 -55.8938 -52.8334 -52.8334 -28.5456 -28.5439 -25.7987 -25.7711 -25.3857 -25.3837 -25.3271 -25.2976 -17.0214 -17.0185 -17.0100 -17.0092 4.4443 4.4529 9.7936 9.8022 11.0678 11.1350 11.3321 11.3539 12.5646 12.5697 12.6164 12.7136 13.3096 13.3937 14.1443 14.2071 14.2535 14.3383 17.1018 17.1177 17.3259 17.3611 17.8363 17.8861 18.9227 18.9261 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 ( 4700 PWs) bands (ev): -55.8933 -55.8933 -52.8339 -52.8339 -28.5441 -28.5441 -25.8083 -25.8083 -25.3852 -25.3852 -25.2914 -25.2914 -17.0216 -17.0216 -17.0100 -17.0100 4.6778 4.6778 9.4429 9.4429 11.6084 11.6084 11.8247 11.8247 12.1750 12.1750 12.8055 12.8055 13.5305 13.5305 13.7590 13.7590 13.9287 13.9287 16.6404 16.6404 17.0588 17.0588 17.7358 17.7358 18.7284 18.7284 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 ( 4707 PWs) bands (ev): -55.8927 -55.8927 -52.8346 -52.8346 -28.5451 -28.5413 -25.8605 -25.8094 -25.3886 -25.3827 -25.2964 -25.2398 -17.0287 -17.0209 -17.0108 -17.0077 5.0311 5.0488 9.4999 9.5026 11.1585 11.2304 11.6044 11.6077 12.5104 12.5759 12.8170 12.8818 12.9805 13.0077 13.7104 13.7933 14.1144 14.1445 16.3758 16.4045 16.9151 16.9668 17.7803 17.8408 18.2378 18.2629 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 ( 4706 PWs) bands (ev): -55.8923 -55.8923 -52.8350 -52.8349 -28.5462 -28.5393 -25.8901 -25.8008 -25.3896 -25.3821 -25.3073 -25.2110 -17.0323 -17.0184 -17.0121 -17.0066 5.2535 5.2879 9.8732 9.8888 10.5080 10.5605 11.1382 11.1431 12.3035 12.3831 13.0559 13.0910 13.1176 13.1442 13.7598 13.7644 14.1970 14.2457 16.4197 16.6738 17.0930 17.1433 17.2527 17.3591 17.9778 18.1329 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 ( 4710 PWs) bands (ev): -55.8926 -55.8926 -52.8347 -52.8347 -28.5466 -28.5396 -25.8815 -25.7881 -25.3882 -25.3853 -25.3151 -25.2196 -17.0307 -17.0189 -17.0104 -17.0069 5.1801 5.2203 9.6833 9.7366 10.6222 10.6513 10.7519 10.7557 12.4163 12.5183 13.0794 13.1794 13.1975 13.2691 13.9228 14.0662 14.0946 14.2236 16.0783 16.4402 17.4510 17.5779 17.7613 17.9081 18.1204 18.2042 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 ( 4705 PWs) bands (ev): -55.8933 -55.8932 -52.8340 -52.8340 -28.5459 -28.5420 -25.8386 -25.7817 -25.3868 -25.3863 -25.3165 -25.2605 -17.0262 -17.0210 -17.0077 -17.0073 4.8489 4.8719 9.6296 9.6488 10.5722 10.5726 11.0388 11.0794 12.5512 12.5580 12.8896 12.9516 13.0347 13.0383 14.2334 14.3210 14.4061 14.5363 16.6657 16.8900 17.6484 17.6851 17.8388 17.8670 18.8759 19.0244 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 ( 4699 PWs) bands (ev): -55.8930 -55.8930 -52.8343 -52.8343 -28.5436 -28.5436 -25.8214 -25.8214 -25.3872 -25.3872 -25.2777 -25.2777 -17.0264 -17.0264 -17.0050 -17.0050 5.1429 5.1429 9.1908 9.1908 10.6315 10.6315 10.7639 10.7738 12.6017 12.6017 12.6330 12.6790 12.7935 12.7935 14.8479 14.8479 14.8904 14.9767 17.0215 17.0215 17.2907 17.2907 17.3876 17.4556 18.8053 18.8053 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 ( 4711 PWs) bands (ev): -55.8930 -55.8930 -52.8343 -52.8343 -28.5455 -28.5417 -25.8484 -25.7943 -25.3877 -25.3852 -25.3069 -25.2507 -17.0278 -17.0221 -17.0075 -17.0065 5.0222 5.0445 9.4277 9.4426 10.6334 10.6862 11.0408 11.0456 12.6394 12.6517 12.7065 12.7521 12.8742 12.9644 14.3443 14.3759 14.6020 14.6699 16.8662 16.9504 17.0848 17.1060 17.6799 17.7396 18.8903 18.9491 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 ( 4707 PWs) bands (ev): -55.8927 -55.8927 -52.8346 -52.8346 -28.5451 -28.5413 -25.8605 -25.8094 -25.3886 -25.3827 -25.2964 -25.2398 -17.0287 -17.0209 -17.0108 -17.0077 5.0311 5.0488 9.4999 9.5026 11.1585 11.2304 11.6044 11.6077 12.5104 12.5759 12.8170 12.8818 12.9805 13.0077 13.7104 13.7933 14.1144 14.1445 16.3758 16.4045 16.9151 16.9668 17.7803 17.8408 18.2378 18.2629 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 ( 4712 PWs) bands (ev): -55.8923 -55.8923 -52.8350 -52.8350 -28.5427 -28.5427 -25.8508 -25.8508 -25.3867 -25.3867 -25.2535 -25.2535 -17.0273 -17.0273 -17.0086 -17.0086 5.1300 5.1300 9.7077 9.7077 11.7837 11.7837 11.8538 11.8538 12.0489 12.0489 12.4911 12.4911 13.4304 13.4304 13.5952 13.5952 13.9362 13.9362 15.7696 15.7696 16.8476 16.8476 17.5407 17.5407 17.9549 17.9549 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 ( 4712 PWs) bands (ev): -55.8921 -55.8921 -52.8351 -52.8351 -28.5449 -28.5401 -25.8846 -25.8251 -25.3899 -25.3822 -25.2842 -25.2175 -17.0321 -17.0218 -17.0115 -17.0070 5.2097 5.2278 9.9776 9.9914 11.2282 11.2981 11.6826 11.6852 11.9021 11.9454 12.6437 12.7104 13.3599 13.4380 13.5444 13.6219 13.9282 14.0129 16.1455 16.1531 16.7553 16.8404 17.2569 17.4685 17.6504 17.7131 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 ( 4706 PWs) bands (ev): -55.8923 -55.8923 -52.8350 -52.8349 -28.5462 -28.5393 -25.8901 -25.8008 -25.3896 -25.3821 -25.3073 -25.2110 -17.0323 -17.0184 -17.0121 -17.0066 5.2535 5.2879 9.8732 9.8888 10.5080 10.5605 11.1382 11.1431 12.3035 12.3831 13.0559 13.0910 13.1176 13.1442 13.7598 13.7644 14.1970 14.2457 16.4197 16.6738 17.0930 17.1433 17.2527 17.3591 17.9778 18.1329 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 ( 4696 PWs) bands (ev): -55.8927 -55.8927 -52.8346 -52.8346 -28.5456 -28.5408 -25.8642 -25.7987 -25.3878 -25.3867 -25.3023 -25.2363 -17.0298 -17.0231 -17.0066 -17.0057 5.2399 5.2709 9.2764 9.3114 10.6040 10.6419 10.7724 10.7807 12.5824 12.6458 12.7690 12.8076 12.8317 12.8317 14.5617 14.6099 14.6793 14.7077 16.6194 16.8427 17.0440 17.0782 17.4417 17.4806 19.1059 19.1980 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 ( 4715 PWs) bands (ev): -55.8938 -55.8938 -52.8334 -52.8334 -28.5456 -28.5439 -25.7987 -25.7711 -25.3857 -25.3837 -25.3271 -25.2976 -17.0214 -17.0185 -17.0100 -17.0092 4.4443 4.4529 9.7936 9.8022 11.0678 11.1350 11.3321 11.3539 12.5646 12.5697 12.6164 12.7136 13.3096 13.3937 14.1443 14.2071 14.2535 14.3383 17.1018 17.1177 17.3259 17.3611 17.8363 17.8861 18.9227 18.9261 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 ( 4727 PWs) bands (ev): -55.8942 -55.8942 -52.8331 -52.8330 -28.5461 -28.5444 -25.7839 -25.7540 -25.3852 -25.3844 -25.3409 -25.3120 -17.0198 -17.0176 -17.0098 -17.0097 4.2661 4.2750 10.2216 10.2498 10.6744 10.6752 11.4001 11.4553 12.3828 12.4630 12.7470 12.8411 13.4417 13.5164 14.0256 14.1263 14.4574 14.5712 17.1995 17.3091 17.6265 17.6682 17.7982 17.8338 18.7477 18.7768 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 ( 4708 PWs) bands (ev): -55.8931 -55.8931 -52.8342 -52.8341 -28.5459 -28.5417 -25.8464 -25.7861 -25.3875 -25.3835 -25.3161 -25.2525 -17.0266 -17.0195 -17.0094 -17.0085 4.8584 4.8810 9.5322 9.5428 10.8675 10.9492 11.2986 11.3890 12.5669 12.5969 12.8440 12.9128 13.1508 13.2065 13.8639 13.9413 14.1774 14.2808 16.5541 16.7351 17.2627 17.3827 18.1154 18.2931 18.4264 18.5980 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 ( 4694 PWs) bands (ev): -55.8925 -55.8925 -52.8348 -52.8348 -28.5463 -28.5396 -25.8824 -25.7944 -25.3881 -25.3836 -25.3121 -25.2179 -17.0312 -17.0195 -17.0089 -17.0080 5.2095 5.2449 9.6466 9.6741 10.5377 10.6311 11.0063 11.1052 12.4550 12.5449 12.8809 12.9091 13.0939 13.1254 13.9019 13.9207 14.3911 14.4732 16.3459 16.6421 17.0427 17.1757 17.4944 17.5371 18.2621 18.4205 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 ( 4711 PWs) bands (ev): -55.8930 -55.8930 -52.8343 -52.8343 -28.5455 -28.5417 -25.8484 -25.7943 -25.3877 -25.3852 -25.3069 -25.2507 -17.0278 -17.0221 -17.0075 -17.0065 5.0222 5.0445 9.4277 9.4426 10.6334 10.6862 11.0408 11.0456 12.6394 12.6517 12.7065 12.7521 12.8742 12.9644 14.3443 14.3759 14.6020 14.6699 16.8662 16.9504 17.0848 17.1060 17.6799 17.7396 18.8903 18.9491 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 ( 4705 PWs) bands (ev): -55.8933 -55.8932 -52.8340 -52.8340 -28.5459 -28.5420 -25.8386 -25.7817 -25.3868 -25.3863 -25.3165 -25.2605 -17.0262 -17.0210 -17.0077 -17.0073 4.8489 4.8719 9.6296 9.6488 10.5722 10.5726 11.0388 11.0794 12.5512 12.5580 12.8896 12.9516 13.0347 13.0383 14.2334 14.3210 14.4061 14.5363 16.6657 16.8900 17.6484 17.6851 17.8388 17.8670 18.8759 19.0244 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 ( 4708 PWs) bands (ev): -55.8931 -55.8931 -52.8342 -52.8341 -28.5459 -28.5417 -25.8464 -25.7861 -25.3875 -25.3835 -25.3161 -25.2525 -17.0266 -17.0195 -17.0094 -17.0085 4.8584 4.8810 9.5322 9.5428 10.8675 10.9492 11.2986 11.3890 12.5669 12.5969 12.8440 12.9128 13.1508 13.2065 13.8639 13.9413 14.1774 14.2808 16.5541 16.7351 17.2627 17.3827 18.1154 18.2931 18.4264 18.5980 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 ( 4707 PWs) bands (ev): -55.8927 -55.8927 -52.8346 -52.8346 -28.5451 -28.5413 -25.8605 -25.8094 -25.3886 -25.3827 -25.2964 -25.2398 -17.0287 -17.0209 -17.0108 -17.0077 5.0311 5.0488 9.4999 9.5026 11.1585 11.2304 11.6044 11.6077 12.5104 12.5759 12.8170 12.8818 12.9805 13.0077 13.7104 13.7933 14.1144 14.1445 16.3758 16.4045 16.9151 16.9668 17.7803 17.8408 18.2378 18.2629 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 ( 4697 PWs) bands (ev): -55.8923 -55.8922 -52.8350 -52.8350 -28.5457 -28.5396 -25.8881 -25.8107 -25.3894 -25.3807 -25.3005 -25.2125 -17.0323 -17.0190 -17.0116 -17.0079 5.2046 5.2291 9.8590 9.8681 10.9289 11.0588 11.4869 11.6562 12.1737 12.2306 12.7007 12.7441 13.1442 13.1719 13.4986 13.6172 14.2833 14.3084 16.2088 16.3265 16.8402 16.9475 17.2981 17.4974 17.7232 17.8863 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 ( 4707 PWs) bands (ev): -55.8922 -55.8922 -52.8351 -52.8351 -28.5465 -28.5386 -25.9002 -25.8004 -25.3887 -25.3797 -25.3132 -25.2003 -17.0335 -17.0151 -17.0134 -17.0088 5.2749 5.3080 10.1919 10.2151 10.4768 10.5617 11.2179 11.3081 12.0194 12.0836 13.1309 13.1409 13.1496 13.1905 13.3001 13.3559 14.4191 14.4848 16.3830 16.7064 16.9541 17.0285 17.1649 17.3343 17.4717 17.5584 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 ( 4694 PWs) bands (ev): -55.8925 -55.8925 -52.8348 -52.8348 -28.5463 -28.5396 -25.8824 -25.7944 -25.3881 -25.3836 -25.3121 -25.2179 -17.0312 -17.0195 -17.0089 -17.0080 5.2095 5.2449 9.6466 9.6741 10.5377 10.6311 11.0063 11.1052 12.4550 12.5449 12.8809 12.9091 13.0939 13.1254 13.9019 13.9207 14.3911 14.4732 16.3459 16.6421 17.0427 17.1757 17.4944 17.5371 18.2621 18.4205 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 ( 4696 PWs) bands (ev): -55.8927 -55.8927 -52.8346 -52.8346 -28.5456 -28.5408 -25.8642 -25.7987 -25.3878 -25.3867 -25.3023 -25.2363 -17.0298 -17.0231 -17.0066 -17.0057 5.2399 5.2709 9.2764 9.3114 10.6040 10.6419 10.7724 10.7807 12.5824 12.6458 12.7690 12.8076 12.8317 12.8317 14.5617 14.6099 14.6793 14.7077 16.6194 16.8427 17.0440 17.0782 17.4417 17.4806 19.1059 19.1980 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 ( 4694 PWs) bands (ev): -55.8925 -55.8925 -52.8348 -52.8348 -28.5463 -28.5396 -25.8824 -25.7944 -25.3881 -25.3836 -25.3121 -25.2179 -17.0312 -17.0195 -17.0089 -17.0080 5.2095 5.2449 9.6466 9.6741 10.5377 10.6311 11.0063 11.1052 12.4550 12.5449 12.8809 12.9091 13.0939 13.1254 13.9019 13.9207 14.3911 14.4732 16.3459 16.6421 17.0427 17.1757 17.4944 17.5371 18.2621 18.4205 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 ( 4697 PWs) bands (ev): -55.8923 -55.8922 -52.8350 -52.8350 -28.5457 -28.5396 -25.8881 -25.8107 -25.3894 -25.3807 -25.3005 -25.2125 -17.0323 -17.0190 -17.0116 -17.0079 5.2046 5.2291 9.8590 9.8681 10.9289 11.0588 11.4869 11.6562 12.1737 12.2306 12.7007 12.7441 13.1442 13.1719 13.4986 13.6172 14.2833 14.3084 16.2088 16.3265 16.8402 16.9475 17.2981 17.4974 17.7232 17.8863 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 ( 4712 PWs) bands (ev): -55.8921 -55.8921 -52.8351 -52.8351 -28.5449 -28.5401 -25.8846 -25.8251 -25.3899 -25.3822 -25.2842 -25.2175 -17.0321 -17.0218 -17.0115 -17.0070 5.2097 5.2278 9.9776 9.9914 11.2282 11.2981 11.6826 11.6852 11.9021 11.9454 12.6437 12.7104 13.3599 13.4380 13.5444 13.6219 13.9282 14.0129 16.1455 16.1531 16.7553 16.8404 17.2569 17.4685 17.6504 17.7131 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 ( 4706 PWs) bands (ev): -55.8923 -55.8923 -52.8350 -52.8349 -28.5462 -28.5393 -25.8901 -25.8008 -25.3896 -25.3821 -25.3073 -25.2110 -17.0323 -17.0184 -17.0121 -17.0066 5.2535 5.2879 9.8732 9.8888 10.5080 10.5605 11.1382 11.1431 12.3035 12.3831 13.0559 13.0910 13.1176 13.1442 13.7598 13.7644 14.1970 14.2457 16.4197 16.6738 17.0930 17.1433 17.2527 17.3591 17.9778 18.1329 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 ( 4694 PWs) bands (ev): -55.8925 -55.8925 -52.8348 -52.8348 -28.5463 -28.5396 -25.8824 -25.7944 -25.3881 -25.3836 -25.3121 -25.2179 -17.0312 -17.0195 -17.0089 -17.0080 5.2095 5.2449 9.6466 9.6741 10.5377 10.6311 11.0063 11.1052 12.4550 12.5449 12.8809 12.9091 13.0939 13.1254 13.9019 13.9207 14.3911 14.4732 16.3459 16.6421 17.0427 17.1757 17.4944 17.5371 18.2621 18.4205 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 ( 4710 PWs) bands (ev): -55.8926 -55.8926 -52.8347 -52.8347 -28.5466 -28.5396 -25.8815 -25.7881 -25.3882 -25.3853 -25.3151 -25.2196 -17.0307 -17.0189 -17.0104 -17.0069 5.1801 5.2203 9.6833 9.7366 10.6222 10.6513 10.7519 10.7557 12.4163 12.5183 13.0794 13.1794 13.1975 13.2691 13.9228 14.0662 14.0946 14.2236 16.0783 16.4402 17.4510 17.5779 17.7613 17.9081 18.1204 18.2042 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 ( 4707 PWs) bands (ev): -55.8922 -55.8922 -52.8351 -52.8351 -28.5465 -28.5386 -25.9002 -25.8004 -25.3887 -25.3797 -25.3132 -25.2003 -17.0335 -17.0151 -17.0134 -17.0088 5.2749 5.3080 10.1919 10.2151 10.4768 10.5617 11.2179 11.3081 12.0194 12.0836 13.1309 13.1409 13.1496 13.1905 13.3001 13.3559 14.4191 14.4848 16.3830 16.7064 16.9541 17.0285 17.1649 17.3343 17.4717 17.5584 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 15.3803 ev ! total energy = -348.92664234 Ry Harris-Foulkes estimate = -348.92664234 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.49804174 Ry hartree contribution = 76.05207758 Ry xc contribution = -73.45734863 Ry ewald contribution = -230.02332954 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file TaSbRu.save init_run : 4.38s CPU 2.31s WALL ( 1 calls) electrons : 129.90s CPU 67.74s WALL ( 1 calls) Called by init_run: wfcinit : 3.45s CPU 1.81s WALL ( 1 calls) potinit : 0.06s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 108.53s CPU 56.55s WALL ( 12 calls) sum_band : 19.12s CPU 9.99s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.09s CPU 0.04s WALL ( 12 calls) newd : 2.31s CPU 1.20s WALL ( 12 calls) mix_rho : 0.08s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.21s WALL ( 1100 calls) cegterg : 104.12s CPU 54.27s WALL ( 528 calls) Called by sum_band: sum_band:bec : 3.68s CPU 1.86s WALL ( 528 calls) addusdens : 0.74s CPU 0.41s WALL ( 12 calls) Called by *egterg: h_psi : 73.06s CPU 38.53s WALL ( 1944 calls) s_psi : 2.74s CPU 1.39s WALL ( 1944 calls) g_psi : 0.09s CPU 0.06s WALL ( 1372 calls) cdiaghg : 22.98s CPU 11.70s WALL ( 1856 calls) cegterg:over : 2.63s CPU 1.36s WALL ( 1372 calls) cegterg:upda : 2.28s CPU 1.14s WALL ( 1372 calls) cegterg:last : 0.86s CPU 0.44s WALL ( 528 calls) cdiaghg:chol : 1.32s CPU 0.66s WALL ( 1856 calls) cdiaghg:inve : 0.54s CPU 0.27s WALL ( 1856 calls) cdiaghg:para : 1.25s CPU 0.64s WALL ( 3712 calls) Called by h_psi: h_psi:vloc : 65.50s CPU 34.59s WALL ( 1944 calls) h_psi:vnl : 7.40s CPU 3.87s WALL ( 1944 calls) add_vuspsi : 4.43s CPU 2.31s WALL ( 1944 calls) General routines calbec : 3.89s CPU 2.09s WALL ( 2472 calls) fft : 0.28s CPU 0.15s WALL ( 230 calls) fftw : 73.78s CPU 38.95s WALL ( 266224 calls) Parallel routines fft_scatter : 32.82s CPU 17.00s WALL ( 266454 calls) PWSCF : 2m18.38s CPU 1m15.38s WALL This run was terminated on: 4:40:11 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=