Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 7 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 38 38 11 929 929 143 Max 39 39 12 933 933 147 Sum 1369 1369 397 33487 33487 5209 bravais-lattice index = 14 lattice parameter (alat) = 7.8921 a.u. unit-cell volume = 347.5867 (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)= 7.892103 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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. # 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 Co 17.00 58.93320 Co( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ti 12.00 47.86700 Ti( 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: 33487 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 242, 42) NL pseudopotentials 0.19 Mb ( 121, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 930) G-vector shells 0.00 Mb ( 270) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 242, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.13 Mb ( 102, 2, 42) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 33.88719, renormalised to 34.00000 Starting wfc are 28 randomized atomic wfcs + 14 random wfc total cpu time spent up to now is 3.2 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 13.4 secs total energy = -416.27163935 Ry Harris-Foulkes estimate = -416.59408861 Ry estimated scf accuracy < 0.45678948 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 4.5 total cpu time spent up to now is 22.3 secs total energy = -415.99771027 Ry Harris-Foulkes estimate = -416.65159950 Ry estimated scf accuracy < 2.09565414 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 4.0 total cpu time spent up to now is 29.3 secs total energy = -416.23670187 Ry Harris-Foulkes estimate = -416.75427311 Ry estimated scf accuracy < 2.69607060 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 2.5 total cpu time spent up to now is 34.7 secs total energy = -416.44633873 Ry Harris-Foulkes estimate = -416.47824618 Ry estimated scf accuracy < 0.09184329 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 2.8 total cpu time spent up to now is 40.3 secs total energy = -416.45882161 Ry Harris-Foulkes estimate = -416.46552459 Ry estimated scf accuracy < 0.04142309 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.2 total cpu time spent up to now is 44.8 secs total energy = -416.46239589 Ry Harris-Foulkes estimate = -416.46274298 Ry estimated scf accuracy < 0.00148541 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-06, avg # of iterations = 4.7 total cpu time spent up to now is 52.8 secs total energy = -416.46307956 Ry Harris-Foulkes estimate = -416.46315971 Ry estimated scf accuracy < 0.00024284 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 2.5 total cpu time spent up to now is 57.9 secs total energy = -416.46309674 Ry Harris-Foulkes estimate = -416.46310361 Ry estimated scf accuracy < 0.00002252 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-08, avg # of iterations = 3.5 total cpu time spent up to now is 64.3 secs total energy = -416.46310172 Ry Harris-Foulkes estimate = -416.46310197 Ry estimated scf accuracy < 0.00000154 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 69.2 secs total energy = -416.46310187 Ry Harris-Foulkes estimate = -416.46310188 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 3.7 total cpu time spent up to now is 75.5 secs total energy = -416.46310187 Ry Harris-Foulkes estimate = -416.46310188 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 2.8 total cpu time spent up to now is 80.8 secs total energy = -416.46310188 Ry Harris-Foulkes estimate = -416.46310188 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 1.2 total cpu time spent up to now is 85.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -78.8429 -78.8429 -44.5352 -44.5352 -44.2929 -44.2929 -42.8020 -42.8020 -42.8020 -42.8020 -20.9863 -20.9863 -20.3319 -20.3319 -20.3319 -20.3319 1.3527 1.3527 9.7935 9.7935 10.0011 10.0011 10.0011 10.0011 10.7669 10.7669 10.7669 10.7669 12.4023 12.4023 12.4497 12.4497 12.4497 12.4497 14.2134 14.2134 14.2134 14.2134 15.0702 15.0702 15.5650 15.5650 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 ( 4192 PWs) bands (ev): -78.8405 -78.8405 -44.5361 -44.5361 -44.2918 -44.2918 -42.8016 -42.8016 -42.8010 -42.8010 -20.9872 -20.9872 -20.3341 -20.3341 -20.3318 -20.3318 1.5800 1.5800 9.5029 9.5029 9.7727 9.7727 9.8276 9.8709 10.8816 10.9098 10.9098 10.9588 11.8086 11.8086 12.3246 12.3246 12.3614 12.3741 14.0852 14.0973 14.0973 14.1251 14.8537 14.8537 15.6979 15.6979 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 ( 4215 PWs) bands (ev): -78.8412 -78.8412 -44.5399 -44.5399 -44.2893 -44.2893 -42.8019 -42.8018 -42.8005 -42.8005 -20.9892 -20.9892 -20.3390 -20.3390 -20.3316 -20.3316 2.1935 2.1935 8.3469 8.3469 9.4753 9.4753 9.5919 9.6277 11.0395 11.0402 11.0402 11.1240 11.2076 11.2076 12.2434 12.2434 12.2690 12.2981 14.0680 14.0851 14.0851 14.1040 14.6181 14.6181 16.4201 16.4201 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 ( 4203 PWs) bands (ev): -78.8409 -78.8409 -44.5425 -44.5425 -44.2874 -44.2874 -42.8019 -42.8019 -42.7998 -42.7998 -20.9908 -20.9908 -20.3428 -20.3428 -20.3315 -20.3315 2.8821 2.8821 7.1299 7.1299 9.3109 9.3109 9.4582 9.4714 11.0037 11.0037 11.0707 11.1041 11.1286 11.1286 12.3079 12.3079 12.3183 12.3312 14.1996 14.1998 14.1998 14.2142 14.4198 14.4198 16.1514 16.1514 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 ( 4192 PWs) bands (ev): -78.8405 -78.8405 -44.5361 -44.5361 -44.2918 -44.2918 -42.8016 -42.8016 -42.8010 -42.8010 -20.9872 -20.9872 -20.3341 -20.3341 -20.3318 -20.3318 1.5800 1.5800 9.5029 9.5029 9.7727 9.7727 9.8276 9.8709 10.8816 10.9098 10.9098 10.9588 11.8086 11.8086 12.3246 12.3246 12.3614 12.3741 14.0852 14.0973 14.0973 14.1251 14.8537 14.8537 15.6979 15.6979 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 ( 4212 PWs) bands (ev): -78.8411 -78.8411 -44.5368 -44.5368 -44.2914 -44.2914 -42.8018 -42.8018 -42.8011 -42.8011 -20.9875 -20.9875 -20.3339 -20.3339 -20.3327 -20.3327 1.6513 1.6513 9.1718 9.1718 9.9131 9.9131 10.0528 10.0528 10.8701 10.8701 10.9267 10.9267 11.9748 11.9748 12.1094 12.1094 12.1581 12.1581 13.9246 13.9246 14.1213 14.1213 15.1001 15.1001 15.4536 15.4536 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 ( 4197 PWs) bands (ev): -78.8407 -78.8407 -44.5416 -44.5375 -44.2919 -44.2869 -42.8019 -42.8019 -42.8007 -42.7998 -20.9894 -20.9891 -20.3379 -20.3376 -20.3329 -20.3329 2.1234 2.1241 8.4969 8.5031 9.6307 9.6437 9.8775 9.8976 10.9538 10.9740 11.0335 11.0801 11.3613 11.3686 11.9970 11.9997 12.0859 12.0932 13.8878 13.9172 14.0237 14.0341 14.8957 14.9106 15.6572 15.6612 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 ( 4199 PWs) bands (ev): -78.8408 -78.8408 -44.5469 -44.5381 -44.2929 -44.2819 -42.8023 -42.8021 -42.8004 -42.7984 -20.9914 -20.9907 -20.3422 -20.3415 -20.3331 -20.3330 2.7892 2.7919 7.5538 7.5734 9.1804 9.1913 9.6169 9.6240 10.9933 11.0004 11.0986 11.1118 11.1678 11.1934 12.0460 12.0683 12.1346 12.1497 13.9614 14.0005 14.1214 14.1289 14.5852 14.5892 15.7536 15.7584 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 ( 4208 PWs) bands (ev): -78.8410 -78.8410 -44.5489 -44.5379 -44.2937 -44.2800 -42.8025 -42.8022 -42.8004 -42.7980 -20.9920 -20.9911 -20.3435 -20.3426 -20.3331 -20.3330 3.0676 3.0719 7.1542 7.1794 9.0932 9.1199 9.4356 9.4419 10.9884 11.0219 11.1115 11.1493 11.1494 11.1684 12.0635 12.1016 12.1891 12.1939 14.0604 14.0891 14.2528 14.2589 14.3516 14.3548 15.6085 15.6186 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 ( 4213 PWs) bands (ev): -78.8412 -78.8412 -44.5462 -44.5372 -44.2936 -44.2825 -42.8024 -42.8021 -42.8007 -42.7987 -20.9908 -20.9901 -20.3411 -20.3403 -20.3329 -20.3328 2.5767 2.5789 7.8961 7.9211 9.2975 9.3253 9.4560 9.4783 10.9775 10.9908 11.1342 11.1869 11.1885 11.2299 11.9278 11.9902 12.1931 12.2105 14.0274 14.0334 14.1507 14.1680 14.6932 14.7091 15.4915 15.5125 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 ( 4195 PWs) bands (ev): -78.8406 -78.8406 -44.5404 -44.5363 -44.2928 -44.2877 -42.8019 -42.8018 -42.8010 -42.8000 -20.9886 -20.9883 -20.3368 -20.3364 -20.3323 -20.3323 1.9326 1.9332 8.8919 8.8990 9.5037 9.5232 9.8552 9.8769 10.9236 10.9620 11.0488 11.1084 11.4381 11.4484 11.9013 11.9699 12.3254 12.3363 14.0316 14.0538 14.0560 14.0736 14.9522 14.9717 15.4302 15.4636 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 ( 4215 PWs) bands (ev): -78.8412 -78.8412 -44.5399 -44.5399 -44.2893 -44.2893 -42.8019 -42.8018 -42.8005 -42.8005 -20.9892 -20.9892 -20.3390 -20.3390 -20.3316 -20.3316 2.1935 2.1935 8.3469 8.3469 9.4753 9.4753 9.5919 9.6277 11.0395 11.0402 11.0402 11.1240 11.2076 11.2076 12.2434 12.2434 12.2690 12.2981 14.0680 14.0851 14.0851 14.1040 14.6181 14.6181 16.4201 16.4201 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 ( 4197 PWs) bands (ev): -78.8407 -78.8407 -44.5416 -44.5375 -44.2919 -44.2869 -42.8019 -42.8019 -42.8007 -42.7998 -20.9894 -20.9891 -20.3379 -20.3376 -20.3329 -20.3329 2.1234 2.1241 8.4969 8.5031 9.6307 9.6437 9.8775 9.8976 10.9538 10.9740 11.0335 11.0801 11.3613 11.3686 11.9970 11.9997 12.0859 12.0932 13.8878 13.9172 14.0237 14.0341 14.8957 14.9106 15.6572 15.6612 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 ( 4168 PWs) bands (ev): -78.8400 -78.8400 -44.5411 -44.5411 -44.2881 -44.2881 -42.8019 -42.8019 -42.7996 -42.7996 -20.9905 -20.9905 -20.3390 -20.3390 -20.3348 -20.3348 2.4000 2.4000 8.0944 8.0944 9.9904 9.9904 10.1894 10.1894 10.6993 10.6993 11.1710 11.1710 11.4387 11.4387 11.6672 11.6672 11.7186 11.7186 13.6386 13.6386 13.8704 13.8704 15.1399 15.1399 15.1629 15.1629 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 ( 4197 PWs) bands (ev): -78.8408 -78.8408 -44.5480 -44.5392 -44.2920 -44.2811 -42.8024 -42.8023 -42.8001 -42.7980 -20.9925 -20.9918 -20.3423 -20.3415 -20.3357 -20.3355 2.8815 2.8843 7.7406 7.7570 9.4474 9.4573 9.9877 9.9928 10.8686 10.9089 11.0660 11.0854 11.2439 11.2473 11.6192 11.6239 11.7835 11.7899 13.6453 13.6837 13.8895 13.8938 14.6759 14.6895 14.9378 14.9459 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 ( 4185 PWs) bands (ev): -78.8405 -78.8405 -44.5523 -44.5366 -44.2958 -44.2761 -42.8030 -42.8024 -42.8002 -42.7967 -20.9934 -20.9921 -20.3437 -20.3420 -20.3364 -20.3359 3.2162 3.2228 7.6684 7.7359 8.6011 8.6577 9.6755 9.6890 10.8785 10.8983 11.2091 11.2279 11.2766 11.2973 11.5918 11.6336 11.8916 11.9066 13.7633 13.8175 14.2831 14.2855 14.3537 14.3716 14.8487 14.8532 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 ( 4207 PWs) bands (ev): -78.8411 -78.8411 -44.5516 -44.5358 -44.2965 -44.2768 -42.8031 -42.8024 -42.8004 -42.7971 -20.9927 -20.9914 -20.3429 -20.3412 -20.3355 -20.3349 3.0538 3.0598 7.7315 7.8095 8.6407 8.7199 9.4407 9.4559 10.9235 10.9575 11.2160 11.2683 11.3053 11.3148 11.6799 11.7787 11.9674 11.9956 13.9543 13.9950 14.2886 14.3005 14.4960 14.5234 14.7881 14.7944 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 ( 4213 PWs) bands (ev): -78.8412 -78.8412 -44.5462 -44.5372 -44.2936 -44.2825 -42.8024 -42.8021 -42.8007 -42.7987 -20.9908 -20.9901 -20.3411 -20.3403 -20.3329 -20.3328 2.5767 2.5789 7.8961 7.9211 9.2975 9.3253 9.4560 9.4783 10.9775 10.9908 11.1342 11.1869 11.1885 11.2299 11.9278 11.9902 12.1931 12.2105 14.0274 14.0334 14.1507 14.1680 14.6932 14.7091 15.4915 15.5125 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 ( 4203 PWs) bands (ev): -78.8409 -78.8409 -44.5425 -44.5425 -44.2874 -44.2874 -42.8019 -42.8019 -42.7998 -42.7998 -20.9908 -20.9908 -20.3428 -20.3428 -20.3315 -20.3315 2.8821 2.8821 7.1299 7.1299 9.3109 9.3109 9.4582 9.4714 11.0037 11.0037 11.0707 11.1041 11.1286 11.1286 12.3079 12.3079 12.3183 12.3312 14.1996 14.1998 14.1998 14.2142 14.4198 14.4198 16.1514 16.1514 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 ( 4199 PWs) bands (ev): -78.8408 -78.8408 -44.5469 -44.5381 -44.2929 -44.2819 -42.8023 -42.8021 -42.8004 -42.7984 -20.9914 -20.9907 -20.3422 -20.3415 -20.3331 -20.3330 2.7892 2.7919 7.5538 7.5734 9.1804 9.1913 9.6169 9.6240 10.9933 11.0004 11.0986 11.1118 11.1678 11.1934 12.0460 12.0683 12.1346 12.1497 13.9614 14.0005 14.1214 14.1289 14.5852 14.5892 15.7536 15.7584 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 ( 4197 PWs) bands (ev): -78.8408 -78.8408 -44.5480 -44.5392 -44.2920 -44.2811 -42.8024 -42.8023 -42.8001 -42.7980 -20.9925 -20.9918 -20.3423 -20.3415 -20.3357 -20.3355 2.8815 2.8843 7.7406 7.7570 9.4474 9.4573 9.9877 9.9928 10.8686 10.9089 11.0660 11.0854 11.2439 11.2473 11.6192 11.6239 11.7835 11.7899 13.6453 13.6837 13.8895 13.8938 14.6759 14.6895 14.9378 14.9459 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 ( 4192 PWs) bands (ev): -78.8407 -78.8407 -44.5450 -44.5450 -44.2855 -44.2855 -42.8023 -42.8023 -42.7989 -42.7989 -20.9933 -20.9933 -20.3437 -20.3437 -20.3364 -20.3364 3.0939 3.0939 7.5854 7.5854 10.0733 10.0733 10.3358 10.3358 10.3855 10.3855 10.8673 10.8673 11.4195 11.4195 11.4610 11.4610 11.5321 11.5321 13.4738 13.4738 13.6110 13.6110 14.5733 14.5733 14.5956 14.5956 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 ( 4188 PWs) bands (ev): -78.8406 -78.8406 -44.5507 -44.5399 -44.2920 -44.2785 -42.8026 -42.8024 -42.7998 -42.7973 -20.9940 -20.9931 -20.3443 -20.3433 -20.3371 -20.3368 3.2396 3.2441 7.6548 7.6786 9.2682 9.2762 10.0349 10.0570 10.7229 10.7242 10.9270 11.0283 11.3528 11.3839 11.3879 11.4514 11.6562 11.6924 13.5209 13.5578 13.8873 13.8915 14.4225 14.4449 14.4800 14.4901 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 ( 4185 PWs) bands (ev): -78.8405 -78.8405 -44.5523 -44.5366 -44.2958 -44.2761 -42.8030 -42.8024 -42.8002 -42.7967 -20.9934 -20.9921 -20.3437 -20.3420 -20.3364 -20.3359 3.2162 3.2228 7.6684 7.7359 8.6011 8.6577 9.6755 9.6890 10.8785 10.8983 11.2091 11.2279 11.2766 11.2973 11.5918 11.6336 11.8916 11.9066 13.7633 13.8175 14.2831 14.2855 14.3537 14.3716 14.8487 14.8532 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 ( 4208 PWs) bands (ev): -78.8410 -78.8410 -44.5489 -44.5379 -44.2937 -44.2800 -42.8025 -42.8022 -42.8004 -42.7980 -20.9920 -20.9911 -20.3435 -20.3426 -20.3331 -20.3330 3.0676 3.0719 7.1542 7.1794 9.0932 9.1199 9.4356 9.4419 10.9884 11.0219 11.1115 11.1493 11.1494 11.1684 12.0635 12.1016 12.1891 12.1939 14.0604 14.0891 14.2528 14.2589 14.3516 14.3548 15.6085 15.6186 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 ( 4197 PWs) bands (ev): -78.8407 -78.8407 -44.5416 -44.5375 -44.2919 -44.2869 -42.8019 -42.8019 -42.8007 -42.7998 -20.9894 -20.9891 -20.3379 -20.3376 -20.3329 -20.3329 2.1234 2.1241 8.4969 8.5031 9.6307 9.6437 9.8775 9.8976 10.9538 10.9740 11.0335 11.0801 11.3613 11.3686 11.9970 11.9997 12.0859 12.0932 13.8878 13.9172 14.0237 14.0341 14.8957 14.9106 15.6572 15.6612 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 ( 4195 PWs) bands (ev): -78.8406 -78.8406 -44.5404 -44.5363 -44.2928 -44.2877 -42.8019 -42.8018 -42.8010 -42.8000 -20.9886 -20.9883 -20.3368 -20.3364 -20.3323 -20.3323 1.9326 1.9332 8.8919 8.8990 9.5037 9.5232 9.8552 9.8769 10.9236 10.9620 11.0488 11.1084 11.4381 11.4484 11.9013 11.9699 12.3254 12.3363 14.0316 14.0538 14.0560 14.0736 14.9522 14.9717 15.4302 15.4636 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 ( 4190 PWs) bands (ev): -78.8406 -78.8406 -44.5469 -44.5371 -44.2937 -44.2816 -42.8024 -42.8021 -42.8005 -42.7983 -20.9913 -20.9905 -20.3408 -20.3399 -20.3344 -20.3342 2.6146 2.6171 7.9838 8.0070 9.3587 9.4616 9.5817 9.7058 10.9482 10.9858 11.1383 11.1792 11.2177 11.2830 11.7042 11.7658 12.0011 12.0376 13.9129 13.9544 13.9819 13.9873 14.8960 14.9179 15.0452 15.0604 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 ( 4197 PWs) bands (ev): -78.8408 -78.8408 -44.5515 -44.5363 -44.2959 -44.2769 -42.8030 -42.8024 -42.8004 -42.7970 -20.9929 -20.9916 -20.3432 -20.3417 -20.3355 -20.3352 3.1073 3.1132 7.5975 7.6472 8.8124 8.8580 9.5044 9.5458 10.9303 10.9616 11.1529 11.1878 11.2381 11.2777 11.6770 11.7107 12.0309 12.0566 13.9665 14.0051 14.1029 14.1315 14.4360 14.4516 14.9612 14.9729 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 ( 4199 PWs) bands (ev): -78.8408 -78.8408 -44.5469 -44.5381 -44.2929 -44.2819 -42.8023 -42.8021 -42.8004 -42.7984 -20.9914 -20.9907 -20.3422 -20.3415 -20.3331 -20.3330 2.7892 2.7919 7.5538 7.5734 9.1804 9.1913 9.6169 9.6240 10.9933 11.0004 11.0986 11.1118 11.1678 11.1934 12.0460 12.0683 12.1346 12.1497 13.9614 14.0005 14.1214 14.1289 14.5852 14.5892 15.7536 15.7584 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 ( 4213 PWs) bands (ev): -78.8412 -78.8412 -44.5462 -44.5372 -44.2936 -44.2825 -42.8024 -42.8021 -42.8007 -42.7987 -20.9908 -20.9901 -20.3411 -20.3403 -20.3329 -20.3328 2.5767 2.5789 7.8961 7.9211 9.2975 9.3253 9.4560 9.4783 10.9775 10.9908 11.1342 11.1869 11.1885 11.2299 11.9278 11.9902 12.1931 12.2105 14.0274 14.0334 14.1507 14.1680 14.6932 14.7091 15.4915 15.5125 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 ( 4190 PWs) bands (ev): -78.8406 -78.8406 -44.5469 -44.5371 -44.2937 -44.2816 -42.8024 -42.8021 -42.8005 -42.7983 -20.9913 -20.9905 -20.3408 -20.3399 -20.3344 -20.3342 2.6146 2.6171 7.9838 8.0070 9.3587 9.4616 9.5817 9.7058 10.9482 10.9858 11.1383 11.1792 11.2177 11.2830 11.7042 11.7658 12.0011 12.0376 13.9129 13.9544 13.9819 13.9873 14.8960 14.9179 15.0452 15.0604 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 ( 4197 PWs) bands (ev): -78.8408 -78.8408 -44.5480 -44.5392 -44.2920 -44.2811 -42.8024 -42.8023 -42.8001 -42.7980 -20.9925 -20.9918 -20.3423 -20.3415 -20.3357 -20.3355 2.8815 2.8843 7.7406 7.7570 9.4474 9.4573 9.9877 9.9928 10.8686 10.9089 11.0660 11.0854 11.2439 11.2473 11.6192 11.6239 11.7835 11.7899 13.6453 13.6837 13.8895 13.8938 14.6759 14.6895 14.9378 14.9459 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 ( 4213 PWs) bands (ev): -78.8413 -78.8413 -44.5520 -44.5381 -44.2943 -44.2770 -42.8029 -42.8026 -42.8003 -42.7970 -20.9937 -20.9926 -20.3436 -20.3422 -20.3370 -20.3369 3.1905 3.1960 7.7379 7.7701 9.0974 9.1322 9.6612 9.7333 10.8158 10.8526 11.0269 11.0778 11.2765 11.3352 11.4249 11.4566 11.8665 11.9027 13.6796 13.7297 13.9452 13.9512 14.3899 14.4269 14.5772 14.5909 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 ( 4200 PWs) bands (ev): -78.8409 -78.8409 -44.5540 -44.5360 -44.2969 -44.2745 -42.8032 -42.8026 -42.8003 -42.7963 -20.9939 -20.9925 -20.3436 -20.3415 -20.3377 -20.3372 3.2928 3.3005 7.9832 8.1702 8.2998 8.4708 9.4938 9.5265 10.7779 10.8170 11.2388 11.2518 11.2935 11.3120 11.3775 11.3846 11.9837 12.0284 13.8638 13.9138 14.1731 14.2093 14.2891 14.3002 14.5320 14.5587 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 ( 4197 PWs) bands (ev): -78.8408 -78.8408 -44.5515 -44.5363 -44.2959 -44.2769 -42.8030 -42.8024 -42.8004 -42.7970 -20.9929 -20.9916 -20.3432 -20.3417 -20.3355 -20.3352 3.1073 3.1132 7.5975 7.6472 8.8124 8.8580 9.5044 9.5458 10.9303 10.9616 11.1529 11.1878 11.2381 11.2777 11.6770 11.7107 12.0309 12.0566 13.9665 14.0051 14.1029 14.1315 14.4360 14.4516 14.9612 14.9729 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 ( 4208 PWs) bands (ev): -78.8410 -78.8410 -44.5489 -44.5379 -44.2937 -44.2800 -42.8025 -42.8022 -42.8004 -42.7980 -20.9920 -20.9911 -20.3435 -20.3426 -20.3331 -20.3330 3.0676 3.0719 7.1542 7.1794 9.0932 9.1199 9.4356 9.4419 10.9884 11.0219 11.1115 11.1493 11.1494 11.1684 12.0635 12.1016 12.1891 12.1939 14.0604 14.0891 14.2528 14.2589 14.3516 14.3548 15.6085 15.6186 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 ( 4197 PWs) bands (ev): -78.8408 -78.8408 -44.5515 -44.5363 -44.2959 -44.2769 -42.8030 -42.8024 -42.8004 -42.7970 -20.9929 -20.9916 -20.3432 -20.3417 -20.3355 -20.3352 3.1073 3.1132 7.5975 7.6472 8.8124 8.8580 9.5044 9.5458 10.9303 10.9616 11.1529 11.1878 11.2381 11.2777 11.6770 11.7107 12.0309 12.0566 13.9665 14.0051 14.1029 14.1315 14.4360 14.4516 14.9612 14.9729 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 ( 4213 PWs) bands (ev): -78.8413 -78.8413 -44.5520 -44.5381 -44.2943 -44.2770 -42.8029 -42.8026 -42.8003 -42.7970 -20.9937 -20.9926 -20.3436 -20.3422 -20.3370 -20.3369 3.1905 3.1960 7.7379 7.7701 9.0974 9.1322 9.6612 9.7333 10.8158 10.8526 11.0269 11.0778 11.2765 11.3352 11.4249 11.4566 11.8665 11.9027 13.6796 13.7297 13.9452 13.9512 14.3899 14.4269 14.5772 14.5909 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 ( 4188 PWs) bands (ev): -78.8406 -78.8406 -44.5507 -44.5399 -44.2920 -44.2785 -42.8026 -42.8024 -42.7998 -42.7973 -20.9940 -20.9931 -20.3443 -20.3433 -20.3371 -20.3368 3.2396 3.2441 7.6548 7.6786 9.2682 9.2762 10.0349 10.0570 10.7229 10.7242 10.9270 11.0283 11.3528 11.3839 11.3879 11.4514 11.6562 11.6924 13.5209 13.5578 13.8873 13.8915 14.4225 14.4449 14.4800 14.4901 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 ( 4185 PWs) bands (ev): -78.8405 -78.8405 -44.5523 -44.5366 -44.2958 -44.2761 -42.8030 -42.8024 -42.8002 -42.7967 -20.9934 -20.9921 -20.3437 -20.3420 -20.3364 -20.3359 3.2162 3.2228 7.6684 7.7359 8.6011 8.6577 9.6755 9.6890 10.8785 10.8983 11.2091 11.2279 11.2766 11.2973 11.5918 11.6336 11.8916 11.9066 13.7633 13.8175 14.2831 14.2855 14.3537 14.3716 14.8487 14.8532 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 ( 4197 PWs) bands (ev): -78.8408 -78.8408 -44.5515 -44.5363 -44.2959 -44.2769 -42.8030 -42.8024 -42.8004 -42.7970 -20.9929 -20.9916 -20.3432 -20.3417 -20.3355 -20.3352 3.1073 3.1132 7.5975 7.6472 8.8124 8.8580 9.5044 9.5458 10.9303 10.9616 11.1529 11.1878 11.2381 11.2777 11.6770 11.7107 12.0309 12.0566 13.9665 14.0051 14.1029 14.1315 14.4360 14.4516 14.9612 14.9729 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 ( 4207 PWs) bands (ev): -78.8411 -78.8411 -44.5516 -44.5358 -44.2965 -44.2768 -42.8031 -42.8024 -42.8004 -42.7971 -20.9927 -20.9914 -20.3429 -20.3412 -20.3355 -20.3349 3.0538 3.0598 7.7315 7.8095 8.6407 8.7199 9.4407 9.4559 10.9235 10.9575 11.2160 11.2683 11.3053 11.3148 11.6799 11.7787 11.9674 11.9956 13.9543 13.9950 14.2886 14.3005 14.4960 14.5234 14.7881 14.7944 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 ( 4200 PWs) bands (ev): -78.8409 -78.8409 -44.5540 -44.5360 -44.2969 -44.2745 -42.8032 -42.8026 -42.8003 -42.7963 -20.9939 -20.9925 -20.3436 -20.3415 -20.3377 -20.3372 3.2928 3.3005 7.9832 8.1702 8.2998 8.4708 9.4938 9.5265 10.7779 10.8170 11.2388 11.2518 11.2935 11.3120 11.3775 11.3846 11.9837 12.0284 13.8638 13.9138 14.1731 14.2093 14.2891 14.3002 14.5320 14.5587 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 12.7240 ev ! total energy = -416.46310188 Ry Harris-Foulkes estimate = -416.46310188 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -266.07559140 Ry hartree contribution = 146.78984198 Ry xc contribution = -55.78991815 Ry ewald contribution = -241.38743431 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file TiCoSb.save init_run : 3.70s CPU 1.95s WALL ( 1 calls) electrons : 157.36s CPU 82.88s WALL ( 1 calls) Called by init_run: wfcinit : 3.08s CPU 1.61s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 135.92s CPU 70.84s WALL ( 13 calls) sum_band : 18.96s CPU 10.00s WALL ( 13 calls) v_of_rho : 0.20s CPU 0.10s WALL ( 14 calls) v_h : 0.11s CPU 0.06s WALL ( 14 calls) v_xc : 0.10s CPU 0.05s WALL ( 14 calls) newd : 2.24s CPU 1.21s WALL ( 14 calls) mix_rho : 0.06s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.21s WALL ( 1188 calls) cegterg : 131.55s CPU 68.62s WALL ( 572 calls) Called by sum_band: sum_band:bec : 1.93s CPU 1.03s WALL ( 572 calls) addusdens : 0.37s CPU 0.25s WALL ( 13 calls) Called by *egterg: h_psi : 89.80s CPU 47.30s WALL ( 2471 calls) s_psi : 2.21s CPU 1.17s WALL ( 2471 calls) g_psi : 0.08s CPU 0.06s WALL ( 1855 calls) cdiaghg : 32.14s CPU 16.46s WALL ( 2427 calls) cegterg:over : 3.55s CPU 1.73s WALL ( 1855 calls) cegterg:upda : 2.66s CPU 1.43s WALL ( 1855 calls) cegterg:last : 1.13s CPU 0.59s WALL ( 616 calls) cdiaghg:chol : 1.70s CPU 0.90s WALL ( 2427 calls) cdiaghg:inve : 0.72s CPU 0.39s WALL ( 2427 calls) cdiaghg:para : 1.66s CPU 0.90s WALL ( 4854 calls) Called by h_psi: h_psi:vloc : 80.80s CPU 42.67s WALL ( 2471 calls) h_psi:vnl : 8.80s CPU 4.55s WALL ( 2471 calls) add_vuspsi : 5.30s CPU 2.72s WALL ( 2471 calls) General routines calbec : 4.49s CPU 2.37s WALL ( 3043 calls) fft : 0.18s CPU 0.10s WALL ( 262 calls) fftw : 90.97s CPU 48.11s WALL ( 313744 calls) Parallel routines fft_scatter : 45.84s CPU 24.11s WALL ( 314006 calls) PWSCF : 2m44.09s CPU 1m29.14s WALL This run was terminated on: 15:42:36 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=