Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 4 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 39 39 11 991 991 154 Max 40 40 12 996 996 157 Sum 1417 1417 421 35749 35749 5601 bravais-lattice index = 14 lattice parameter (alat) = 8.0709 a.u. unit-cell volume = 371.7469 (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)= 8.070878 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Sb 5.00 121.76000 Sb( 1.00) Co 17.00 58.93320 Co( 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: 35749 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 256, 42) NL pseudopotentials 0.20 Mb ( 128, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 992) G-vector shells 0.00 Mb ( 290) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 256, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.13 Mb ( 102, 2, 42) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 33.99731, renormalised to 34.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 4.6 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 = 3.4 total cpu time spent up to now is 11.3 secs total energy = -425.87242407 Ry Harris-Foulkes estimate = -426.15307456 Ry estimated scf accuracy < 0.37958282 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 4.2 total cpu time spent up to now is 19.2 secs total energy = -424.61336483 Ry Harris-Foulkes estimate = -426.97285128 Ry estimated scf accuracy < 19.72113476 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.9 total cpu time spent up to now is 27.1 secs total energy = -426.00754203 Ry Harris-Foulkes estimate = -426.10182864 Ry estimated scf accuracy < 0.75893037 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 2.0 total cpu time spent up to now is 32.3 secs total energy = -426.03691968 Ry Harris-Foulkes estimate = -426.04656934 Ry estimated scf accuracy < 0.07429582 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 36.9 secs total energy = -426.03432986 Ry Harris-Foulkes estimate = -426.03892340 Ry estimated scf accuracy < 0.02951612 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-05, avg # of iterations = 1.7 total cpu time spent up to now is 41.8 secs total energy = -426.03634800 Ry Harris-Foulkes estimate = -426.03638956 Ry estimated scf accuracy < 0.00091566 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 5.0 total cpu time spent up to now is 49.6 secs total energy = -426.03657127 Ry Harris-Foulkes estimate = -426.03660595 Ry estimated scf accuracy < 0.00012736 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-07, avg # of iterations = 2.2 total cpu time spent up to now is 54.8 secs total energy = -426.03659021 Ry Harris-Foulkes estimate = -426.03659194 Ry estimated scf accuracy < 0.00001791 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 59.8 secs total energy = -426.03659071 Ry Harris-Foulkes estimate = -426.03659136 Ry estimated scf accuracy < 0.00000386 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.9 total cpu time spent up to now is 64.8 secs total energy = -426.03659099 Ry Harris-Foulkes estimate = -426.03659103 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 3.7 total cpu time spent up to now is 72.1 secs total energy = -426.03659103 Ry Harris-Foulkes estimate = -426.03659105 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-11, avg # of iterations = 2.9 total cpu time spent up to now is 78.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4477 PWs) bands (ev): -77.4514 -77.4514 -48.4579 -48.4579 -43.1509 -43.1509 -41.4199 -41.4199 -41.4199 -41.4199 -22.8451 -22.8451 -15.1786 -15.1786 -15.1786 -15.1786 1.6703 1.6703 9.2996 9.2996 9.6396 9.6396 9.6396 9.6396 11.6211 11.6211 11.6211 11.6211 14.2452 14.2452 14.2452 14.2452 14.2842 14.2842 15.6556 15.6556 16.2009 16.2009 16.2009 16.2009 17.5511 17.5513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0019 0.0019 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4495 PWs) bands (ev): -77.4519 -77.4519 -48.4575 -48.4575 -43.1512 -43.1512 -41.4201 -41.4201 -41.4201 -41.4201 -22.8480 -22.8480 -15.1930 -15.1930 -15.1820 -15.1817 1.8950 1.8950 9.1504 9.1504 9.5744 9.5744 9.7455 9.7645 11.7188 11.7188 11.7195 11.7197 13.8192 13.8192 14.0780 14.1030 14.1119 14.1119 15.4637 15.4637 15.5233 15.5894 16.3024 16.3024 17.4357 17.4357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9852 0.9718 0.9718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4513 PWs) bands (ev): -77.4523 -77.4523 -48.4566 -48.4566 -43.1514 -43.1514 -41.4205 -41.4205 -41.4202 -41.4202 -22.8547 -22.8547 -15.2253 -15.2253 -15.1893 -15.1890 2.4659 2.4659 8.5484 8.5484 9.7657 9.7657 10.0109 10.0383 12.0098 12.0146 12.0146 12.0230 13.1704 13.1704 13.5363 13.5715 13.5715 13.5984 14.8827 14.8827 15.0219 15.0693 15.6129 15.6129 17.7198 17.7198 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 ( 4494 PWs) bands (ev): -77.4519 -77.4519 -48.4558 -48.4558 -43.1515 -43.1515 -41.4206 -41.4206 -41.4203 -41.4203 -22.8599 -22.8599 -15.2509 -15.2509 -15.1951 -15.1950 3.0235 3.0235 8.0216 8.0216 9.9605 9.9605 10.2484 10.2622 12.4009 12.4199 12.4199 12.4411 12.7633 12.7633 12.9695 13.0143 13.0143 13.0359 14.4016 14.4016 14.8228 14.8228 14.8948 14.9146 17.6847 17.6847 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 ( 4495 PWs) bands (ev): -77.4519 -77.4519 -48.4575 -48.4575 -43.1512 -43.1512 -41.4201 -41.4201 -41.4201 -41.4201 -22.8480 -22.8480 -15.1930 -15.1930 -15.1820 -15.1817 1.8950 1.8950 9.1504 9.1504 9.5744 9.5744 9.7455 9.7645 11.7188 11.7188 11.7195 11.7197 13.8192 13.8192 14.0780 14.1030 14.1119 14.1119 15.4637 15.4637 15.5233 15.5894 16.3024 16.3024 17.4357 17.4357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9852 0.9718 0.9718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4500 PWs) bands (ev): -77.4520 -77.4520 -48.4573 -48.4573 -43.1512 -43.1512 -41.4202 -41.4202 -41.4201 -41.4201 -22.8490 -22.8490 -15.1947 -15.1947 -15.1859 -15.1859 1.9699 1.9699 8.9924 8.9924 9.6679 9.6679 9.8318 9.8318 11.6928 11.6928 11.7658 11.7658 13.8764 13.8764 13.9100 13.9100 14.0627 14.0627 14.5705 14.5705 16.2426 16.2426 16.7705 16.7705 17.7222 17.7222 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4499 PWs) bands (ev): -77.4520 -77.4520 -48.4566 -48.4566 -43.1514 -43.1513 -41.4204 -41.4204 -41.4202 -41.4202 -22.8553 -22.8533 -15.2220 -15.2163 -15.1934 -15.1931 2.4159 2.4415 8.5386 8.5662 9.7877 9.8469 10.0386 10.0631 11.8609 11.8630 11.9449 11.9488 13.1550 13.1908 13.5147 13.5257 13.6634 13.7239 14.2815 14.3270 15.8021 15.8027 16.3605 16.3641 17.9244 18.0166 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4492 PWs) bands (ev): -77.4518 -77.4518 -48.4558 -48.4558 -43.1515 -43.1514 -41.4207 -41.4205 -41.4203 -41.4203 -22.8621 -22.8578 -15.2520 -15.2391 -15.2010 -15.2003 2.9762 3.0484 8.1726 8.1785 9.7267 9.8204 10.2489 10.2569 12.1526 12.1708 12.2089 12.2134 12.6368 12.7006 13.0858 13.1141 13.2542 13.3200 14.3446 14.5117 14.8765 14.9596 15.2702 15.3146 17.8010 17.8100 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 ( 4487 PWs) bands (ev): -77.4518 -77.4518 -48.4555 -48.4555 -43.1516 -43.1514 -41.4207 -41.4205 -41.4204 -41.4203 -22.8644 -22.8590 -15.2620 -15.2452 -15.2038 -15.2024 3.1725 3.2727 8.0708 8.1322 9.6401 9.6980 10.2505 10.2698 12.1850 12.1996 12.4996 12.5255 12.6141 12.6579 12.8778 12.8994 13.0912 13.1482 14.2149 14.4170 14.6730 14.7705 15.0701 15.1554 17.6493 17.8067 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 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4506 PWs) bands (ev): -77.4522 -77.4522 -48.4560 -48.4560 -43.1516 -43.1514 -41.4207 -41.4205 -41.4203 -41.4203 -22.8604 -22.8561 -15.2450 -15.2308 -15.1990 -15.1974 2.7894 2.8581 8.3811 8.4131 9.6806 9.7464 10.0445 10.0988 12.0025 12.0129 12.2863 12.3045 12.7517 12.8034 13.3165 13.3178 13.3828 13.4109 14.3710 14.3917 14.7429 14.9007 15.8597 16.0119 17.5675 17.7115 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 ( 4511 PWs) bands (ev): -77.4523 -77.4523 -48.4569 -48.4569 -43.1514 -43.1513 -41.4205 -41.4204 -41.4202 -41.4202 -22.8531 -22.8512 -15.2142 -15.2076 -15.1891 -15.1885 2.2253 2.2499 8.8100 8.8314 9.6416 9.7029 9.8723 9.9132 11.7954 11.8009 11.9284 11.9325 13.3485 13.3751 13.6480 13.6490 14.0708 14.0834 14.4830 14.5368 15.3751 15.4411 16.9307 16.9840 17.5121 17.7559 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 0.9986 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4513 PWs) bands (ev): -77.4523 -77.4523 -48.4566 -48.4566 -43.1514 -43.1514 -41.4205 -41.4205 -41.4202 -41.4202 -22.8547 -22.8547 -15.2253 -15.2253 -15.1893 -15.1890 2.4659 2.4659 8.5484 8.5484 9.7657 9.7657 10.0109 10.0383 12.0098 12.0146 12.0146 12.0230 13.1704 13.1704 13.5363 13.5715 13.5715 13.5984 14.8827 14.8827 15.0219 15.0693 15.6129 15.6129 17.7198 17.7198 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 ( 4499 PWs) bands (ev): -77.4520 -77.4520 -48.4566 -48.4566 -43.1514 -43.1513 -41.4204 -41.4204 -41.4202 -41.4202 -22.8553 -22.8533 -15.2220 -15.2163 -15.1934 -15.1931 2.4159 2.4415 8.5386 8.5662 9.7877 9.8469 10.0386 10.0631 11.8609 11.8630 11.9449 11.9488 13.1550 13.1908 13.5147 13.5257 13.6634 13.7239 14.2815 14.3270 15.8021 15.8027 16.3605 16.3641 17.9244 18.0166 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4520 PWs) bands (ev): -77.4525 -77.4525 -48.4561 -48.4561 -43.1516 -43.1516 -41.4206 -41.4206 -41.4205 -41.4205 -22.8575 -22.8575 -15.2291 -15.2291 -15.2024 -15.2024 2.7356 2.7356 8.1250 8.1250 10.1943 10.1943 10.3224 10.3224 11.8500 11.8500 11.8619 11.8620 12.6838 12.6838 13.3382 13.3382 13.3773 13.3773 14.1670 14.1670 16.3717 16.3717 16.6696 16.6696 17.1572 17.1572 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 0.3764 0.3764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4498 PWs) bands (ev): -77.4520 -77.4520 -48.4554 -48.4554 -43.1517 -43.1515 -41.4208 -41.4206 -41.4205 -41.4205 -22.8640 -22.8596 -15.2532 -15.2394 -15.2117 -15.2101 3.1758 3.2517 7.8650 7.8759 10.0476 10.1842 10.5081 10.5167 11.7702 11.7867 12.0361 12.0404 12.3176 12.3507 13.1368 13.1462 13.1969 13.2670 14.2695 14.3129 15.3067 15.3630 15.7139 15.8216 16.9337 16.9715 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4478 PWs) bands (ev): -77.4515 -77.4515 -48.4551 -48.4551 -43.1516 -43.1514 -41.4209 -41.4206 -41.4204 -41.4204 -22.8679 -22.8601 -15.2674 -15.2384 -15.2208 -15.2140 3.4086 3.5655 8.1234 8.1420 9.2470 9.4338 10.5046 10.5162 11.7361 11.7738 12.3072 12.3186 12.4150 12.4936 13.0229 13.0348 13.1007 13.1963 14.2229 14.3595 14.8481 14.9447 15.2530 15.2739 17.0621 17.2562 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 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4478 PWs) bands (ev): -77.4515 -77.4515 -48.4554 -48.4554 -43.1516 -43.1513 -41.4208 -41.4204 -41.4204 -41.4203 -22.8663 -22.8585 -15.2631 -15.2326 -15.2172 -15.2090 3.2134 3.3612 8.5361 8.6557 8.9625 9.0093 10.2739 10.3055 11.8774 11.9196 12.4471 12.5024 12.5833 12.6107 12.9820 13.0282 13.2160 13.2652 14.2112 14.3305 14.4871 14.5209 16.0220 16.0590 16.7334 16.9827 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 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4506 PWs) bands (ev): -77.4522 -77.4522 -48.4560 -48.4560 -43.1516 -43.1514 -41.4207 -41.4205 -41.4203 -41.4203 -22.8604 -22.8561 -15.2450 -15.2308 -15.1990 -15.1974 2.7894 2.8581 8.3811 8.4131 9.6806 9.7464 10.0445 10.0988 12.0025 12.0129 12.2863 12.3045 12.7517 12.8034 13.3165 13.3178 13.3828 13.4109 14.3710 14.3917 14.7429 14.9007 15.8597 16.0119 17.5675 17.7115 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 ( 4494 PWs) bands (ev): -77.4519 -77.4519 -48.4558 -48.4558 -43.1515 -43.1515 -41.4206 -41.4206 -41.4203 -41.4203 -22.8599 -22.8599 -15.2509 -15.2509 -15.1951 -15.1950 3.0235 3.0235 8.0216 8.0216 9.9605 9.9605 10.2484 10.2622 12.4009 12.4199 12.4199 12.4411 12.7633 12.7633 12.9695 13.0143 13.0143 13.0359 14.4016 14.4016 14.8228 14.8228 14.8948 14.9146 17.6847 17.6847 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 ( 4492 PWs) bands (ev): -77.4518 -77.4518 -48.4558 -48.4558 -43.1515 -43.1514 -41.4207 -41.4205 -41.4203 -41.4203 -22.8621 -22.8578 -15.2520 -15.2391 -15.2010 -15.2003 2.9762 3.0484 8.1726 8.1785 9.7267 9.8204 10.2489 10.2569 12.1526 12.1708 12.2089 12.2134 12.6368 12.7006 13.0858 13.1141 13.2542 13.3200 14.3446 14.5117 14.8765 14.9596 15.2702 15.3146 17.8010 17.8100 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 ( 4498 PWs) bands (ev): -77.4520 -77.4520 -48.4554 -48.4554 -43.1517 -43.1515 -41.4208 -41.4206 -41.4205 -41.4205 -22.8640 -22.8596 -15.2532 -15.2394 -15.2117 -15.2101 3.1758 3.2517 7.8650 7.8759 10.0476 10.1842 10.5081 10.5167 11.7702 11.7867 12.0361 12.0404 12.3176 12.3507 13.1368 13.1462 13.1969 13.2670 14.2695 14.3129 15.3067 15.3630 15.7139 15.8216 16.9337 16.9715 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4484 PWs) bands (ev): -77.4516 -77.4516 -48.4550 -48.4550 -43.1516 -43.1516 -41.4208 -41.4208 -41.4204 -41.4204 -22.8641 -22.8641 -15.2551 -15.2550 -15.2154 -15.2154 3.5051 3.5051 7.4624 7.4624 10.7287 10.7287 10.7855 10.7855 11.5179 11.5179 11.8608 11.8608 12.0011 12.0011 13.1190 13.1190 13.1439 13.1439 14.3288 14.3288 15.6333 15.6333 15.8556 15.8556 15.9063 15.9063 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 ( 4476 PWs) bands (ev): -77.4514 -77.4514 -48.4549 -48.4549 -43.1516 -43.1515 -41.4209 -41.4206 -41.4205 -41.4204 -22.8677 -22.8623 -15.2660 -15.2481 -15.2206 -15.2180 3.5765 3.6894 7.5687 7.5770 10.0790 10.2705 10.7588 10.7596 11.4945 11.5028 12.0666 12.1030 12.1213 12.1458 13.0578 13.1087 13.1180 13.1582 14.2875 14.3494 15.1719 15.2503 15.3355 15.4400 16.2968 16.4642 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4478 PWs) bands (ev): -77.4515 -77.4515 -48.4551 -48.4551 -43.1516 -43.1514 -41.4209 -41.4206 -41.4204 -41.4204 -22.8679 -22.8601 -15.2674 -15.2384 -15.2208 -15.2140 3.4086 3.5655 8.1234 8.1420 9.2470 9.4338 10.5046 10.5162 11.7361 11.7738 12.3072 12.3186 12.4150 12.4936 13.0229 13.0348 13.1007 13.1963 14.2229 14.3595 14.8481 14.9447 15.2530 15.2739 17.0621 17.2562 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 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4487 PWs) bands (ev): -77.4518 -77.4518 -48.4555 -48.4555 -43.1516 -43.1514 -41.4207 -41.4205 -41.4203 -41.4203 -22.8644 -22.8590 -15.2620 -15.2452 -15.2038 -15.2024 3.1725 3.2727 8.0708 8.1322 9.6401 9.6980 10.2505 10.2698 12.1850 12.1996 12.4996 12.5255 12.6141 12.6579 12.8778 12.8994 13.0912 13.1482 14.2149 14.4170 14.6730 14.7705 15.0701 15.1554 17.6493 17.8067 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 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4499 PWs) bands (ev): -77.4520 -77.4520 -48.4566 -48.4566 -43.1514 -43.1513 -41.4204 -41.4204 -41.4202 -41.4202 -22.8553 -22.8533 -15.2220 -15.2163 -15.1934 -15.1931 2.4159 2.4415 8.5386 8.5662 9.7877 9.8469 10.0386 10.0631 11.8609 11.8630 11.9449 11.9488 13.1550 13.1908 13.5147 13.5257 13.6634 13.7239 14.2815 14.3270 15.8021 15.8027 16.3605 16.3641 17.9244 18.0166 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4511 PWs) bands (ev): -77.4523 -77.4523 -48.4569 -48.4569 -43.1514 -43.1513 -41.4205 -41.4204 -41.4202 -41.4202 -22.8531 -22.8512 -15.2142 -15.2076 -15.1891 -15.1885 2.2253 2.2499 8.8100 8.8314 9.6416 9.7029 9.8723 9.9132 11.7954 11.8009 11.9284 11.9325 13.3485 13.3751 13.6480 13.6490 14.0709 14.0834 14.4830 14.5368 15.3751 15.4411 16.9307 16.9840 17.5121 17.7559 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 0.9986 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4505 PWs) bands (ev): -77.4522 -77.4522 -48.4559 -48.4559 -43.1516 -43.1515 -41.4207 -41.4205 -41.4204 -41.4204 -22.8615 -22.8567 -15.2450 -15.2290 -15.2056 -15.2024 2.8668 2.9424 8.2522 8.2876 9.7732 9.8400 10.1384 10.2859 11.9005 11.9236 12.1163 12.1434 12.6366 12.6962 13.2769 13.3014 13.3331 13.3856 14.2323 14.2821 15.0018 15.1821 16.4209 16.5536 16.7958 16.9317 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 0.0049 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4475 PWs) bands (ev): -77.4514 -77.4514 -48.4553 -48.4553 -43.1516 -43.1513 -41.4208 -41.4205 -41.4204 -41.4203 -22.8667 -22.8591 -15.2637 -15.2378 -15.2157 -15.2103 3.2778 3.4209 8.2454 8.3142 9.2267 9.3292 10.3205 10.5101 11.8597 11.9062 12.3364 12.3876 12.4866 12.5634 12.9706 13.0064 13.1778 13.2428 14.2572 14.3863 14.5992 14.7481 15.5012 15.6085 16.9675 17.1743 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 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4492 PWs) bands (ev): -77.4518 -77.4518 -48.4558 -48.4558 -43.1515 -43.1514 -41.4207 -41.4205 -41.4203 -41.4203 -22.8621 -22.8578 -15.2520 -15.2391 -15.2010 -15.2003 2.9762 3.0484 8.1726 8.1785 9.7267 9.8204 10.2489 10.2569 12.1526 12.1708 12.2089 12.2134 12.6368 12.7006 13.0858 13.1141 13.2542 13.3200 14.3446 14.5117 14.8765 14.9596 15.2702 15.3146 17.8010 17.8100 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 ( 4506 PWs) bands (ev): -77.4522 -77.4522 -48.4560 -48.4560 -43.1516 -43.1514 -41.4207 -41.4205 -41.4203 -41.4203 -22.8604 -22.8561 -15.2450 -15.2308 -15.1990 -15.1974 2.7894 2.8581 8.3811 8.4131 9.6806 9.7464 10.0445 10.0988 12.0025 12.0129 12.2863 12.3045 12.7517 12.8034 13.3165 13.3178 13.3828 13.4109 14.3710 14.3917 14.7429 14.9007 15.8597 16.0119 17.5675 17.7115 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 ( 4505 PWs) bands (ev): -77.4522 -77.4522 -48.4559 -48.4559 -43.1516 -43.1515 -41.4207 -41.4205 -41.4204 -41.4204 -22.8615 -22.8567 -15.2450 -15.2290 -15.2056 -15.2024 2.8668 2.9424 8.2522 8.2876 9.7732 9.8400 10.1384 10.2859 11.9005 11.9236 12.1163 12.1434 12.6366 12.6962 13.2769 13.3014 13.3331 13.3856 14.2323 14.2821 15.0018 15.1821 16.4209 16.5536 16.7958 16.9317 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 0.0049 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4498 PWs) bands (ev): -77.4520 -77.4520 -48.4554 -48.4554 -43.1517 -43.1515 -41.4208 -41.4206 -41.4205 -41.4205 -22.8640 -22.8596 -15.2532 -15.2394 -15.2117 -15.2101 3.1758 3.2517 7.8650 7.8759 10.0476 10.1842 10.5081 10.5167 11.7702 11.7867 12.0361 12.0404 12.3176 12.3507 13.1368 13.1462 13.1969 13.2670 14.2695 14.3129 15.3067 15.3630 15.7139 15.8216 16.9337 16.9715 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4498 PWs) bands (ev): -77.4520 -77.4520 -48.4550 -48.4550 -43.1518 -43.1516 -41.4210 -41.4207 -41.4205 -41.4205 -22.8679 -22.8609 -15.2648 -15.2422 -15.2204 -15.2177 3.4669 3.6054 7.8311 7.8582 9.7067 9.7601 10.5556 10.8300 11.5922 11.6139 12.1428 12.1694 12.2679 12.2993 13.0221 13.0667 13.1409 13.1998 14.2874 14.3186 14.8067 15.0076 15.7456 15.8251 16.2722 16.3951 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4476 PWs) bands (ev): -77.4514 -77.4514 -48.4549 -48.4549 -43.1517 -43.1514 -41.4209 -41.4206 -41.4204 -41.4204 -22.8693 -22.8604 -15.2689 -15.2334 -15.2293 -15.2193 3.5026 3.6872 8.3493 8.3672 8.8608 9.0054 10.5089 10.7997 11.5938 11.6343 12.2956 12.3398 12.3809 12.4177 12.9437 12.9928 13.1287 13.2159 14.2024 14.2747 14.7149 14.8849 15.5828 15.6674 16.3916 16.6017 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 0.0426 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4475 PWs) bands (ev): -77.4514 -77.4514 -48.4553 -48.4553 -43.1516 -43.1513 -41.4208 -41.4205 -41.4204 -41.4203 -22.8667 -22.8591 -15.2637 -15.2378 -15.2157 -15.2103 3.2778 3.4209 8.2454 8.3142 9.2267 9.3292 10.3205 10.5101 11.8597 11.9062 12.3364 12.3876 12.4865 12.5634 12.9706 13.0064 13.1778 13.2428 14.2572 14.3863 14.5992 14.7481 15.5012 15.6085 16.9675 17.1743 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 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4487 PWs) bands (ev): -77.4518 -77.4518 -48.4555 -48.4555 -43.1516 -43.1514 -41.4207 -41.4205 -41.4203 -41.4203 -22.8644 -22.8590 -15.2620 -15.2452 -15.2038 -15.2024 3.1725 3.2727 8.0708 8.1322 9.6401 9.6980 10.2505 10.2698 12.1850 12.1996 12.4996 12.5255 12.6141 12.6579 12.8778 12.8994 13.0912 13.1482 14.2149 14.4170 14.6730 14.7705 15.0701 15.1554 17.6493 17.8067 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 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4475 PWs) bands (ev): -77.4514 -77.4514 -48.4553 -48.4553 -43.1516 -43.1513 -41.4208 -41.4205 -41.4204 -41.4203 -22.8667 -22.8591 -15.2637 -15.2378 -15.2157 -15.2103 3.2778 3.4209 8.2454 8.3142 9.2267 9.3292 10.3205 10.5101 11.8597 11.9062 12.3364 12.3876 12.4866 12.5634 12.9706 13.0064 13.1778 13.2428 14.2572 14.3863 14.5992 14.7481 15.5012 15.6085 16.9675 17.1743 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 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4498 PWs) bands (ev): -77.4520 -77.4520 -48.4550 -48.4550 -43.1518 -43.1516 -41.4210 -41.4207 -41.4205 -41.4205 -22.8679 -22.8609 -15.2648 -15.2422 -15.2204 -15.2177 3.4669 3.6054 7.8311 7.8582 9.7067 9.7601 10.5556 10.8300 11.5922 11.6139 12.1428 12.1694 12.2679 12.2993 13.0221 13.0667 13.1409 13.1998 14.2874 14.3186 14.8067 15.0076 15.7456 15.8251 16.2722 16.3951 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4476 PWs) bands (ev): -77.4514 -77.4514 -48.4549 -48.4549 -43.1516 -43.1515 -41.4209 -41.4206 -41.4205 -41.4204 -22.8677 -22.8623 -15.2660 -15.2481 -15.2206 -15.2180 3.5765 3.6894 7.5687 7.5770 10.0790 10.2705 10.7588 10.7596 11.4945 11.5028 12.0666 12.1030 12.1213 12.1458 13.0578 13.1087 13.1180 13.1582 14.2875 14.3494 15.1719 15.2503 15.3355 15.4400 16.2968 16.4642 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4478 PWs) bands (ev): -77.4515 -77.4515 -48.4551 -48.4551 -43.1516 -43.1514 -41.4209 -41.4206 -41.4204 -41.4204 -22.8679 -22.8601 -15.2674 -15.2384 -15.2208 -15.2140 3.4086 3.5655 8.1234 8.1420 9.2470 9.4338 10.5046 10.5162 11.7361 11.7738 12.3072 12.3186 12.4150 12.4936 13.0229 13.0348 13.1007 13.1963 14.2229 14.3595 14.8481 14.9447 15.2530 15.2739 17.0621 17.2562 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 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4475 PWs) bands (ev): -77.4514 -77.4514 -48.4553 -48.4553 -43.1516 -43.1513 -41.4208 -41.4205 -41.4204 -41.4203 -22.8667 -22.8591 -15.2637 -15.2378 -15.2157 -15.2103 3.2778 3.4209 8.2454 8.3142 9.2267 9.3292 10.3205 10.5101 11.8597 11.9062 12.3364 12.3876 12.4865 12.5634 12.9706 13.0064 13.1778 13.2428 14.2572 14.3863 14.5992 14.7481 15.5012 15.6085 16.9675 17.1743 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 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4478 PWs) bands (ev): -77.4515 -77.4515 -48.4554 -48.4554 -43.1516 -43.1513 -41.4208 -41.4204 -41.4204 -41.4203 -22.8663 -22.8585 -15.2631 -15.2326 -15.2172 -15.2090 3.2134 3.3612 8.5361 8.6557 8.9625 9.0093 10.2739 10.3055 11.8774 11.9196 12.4471 12.5024 12.5833 12.6107 12.9820 13.0282 13.2160 13.2652 14.2112 14.3305 14.4871 14.5209 16.0220 16.0590 16.7334 16.9827 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 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4476 PWs) bands (ev): -77.4514 -77.4514 -48.4549 -48.4549 -43.1517 -43.1514 -41.4209 -41.4206 -41.4204 -41.4204 -22.8693 -22.8604 -15.2689 -15.2334 -15.2293 -15.2193 3.5026 3.6872 8.3493 8.3672 8.8608 9.0054 10.5089 10.7997 11.5938 11.6343 12.2956 12.3398 12.3809 12.4177 12.9437 12.9928 13.1287 13.2159 14.2024 14.2747 14.7149 14.8849 15.5828 15.6674 16.3916 16.6017 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 0.0426 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.1601 ev ! total energy = -426.03659104 Ry Harris-Foulkes estimate = -426.03659104 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -229.65171023 Ry hartree contribution = 130.17925839 Ry xc contribution = -83.26175761 Ry ewald contribution = -243.30231876 Ry smearing contrib. (-TS) = -0.00006283 Ry convergence has been achieved in 12 iterations Writing output data file HfCoSb.save init_run : 4.28s CPU 2.28s WALL ( 1 calls) electrons : 141.40s CPU 73.78s WALL ( 1 calls) Called by init_run: wfcinit : 3.48s CPU 1.85s WALL ( 1 calls) potinit : 0.06s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 119.22s CPU 62.08s WALL ( 12 calls) sum_band : 19.74s CPU 10.43s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.10s CPU 0.05s WALL ( 13 calls) newd : 2.36s CPU 1.22s WALL ( 13 calls) mix_rho : 0.08s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.20s WALL ( 1100 calls) cegterg : 115.00s CPU 59.96s WALL ( 528 calls) Called by sum_band: sum_band:bec : 3.67s CPU 1.86s WALL ( 528 calls) addusdens : 0.71s CPU 0.39s WALL ( 12 calls) Called by *egterg: h_psi : 80.48s CPU 42.33s WALL ( 2067 calls) s_psi : 2.70s CPU 1.41s WALL ( 2067 calls) g_psi : 0.10s CPU 0.06s WALL ( 1495 calls) cdiaghg : 26.68s CPU 13.51s WALL ( 2023 calls) cegterg:over : 2.82s CPU 1.44s WALL ( 1495 calls) cegterg:upda : 2.30s CPU 1.20s WALL ( 1495 calls) cegterg:last : 0.72s CPU 0.43s WALL ( 528 calls) cdiaghg:chol : 1.44s CPU 0.75s WALL ( 2023 calls) cdiaghg:inve : 0.58s CPU 0.32s WALL ( 2023 calls) cdiaghg:para : 1.54s CPU 0.74s WALL ( 4046 calls) Called by h_psi: h_psi:vloc : 72.66s CPU 38.27s WALL ( 2067 calls) h_psi:vnl : 7.72s CPU 3.99s WALL ( 2067 calls) add_vuspsi : 4.69s CPU 2.35s WALL ( 2067 calls) General routines calbec : 4.00s CPU 2.16s WALL ( 2595 calls) fft : 0.32s CPU 0.18s WALL ( 243 calls) fftw : 82.44s CPU 43.45s WALL ( 275508 calls) Parallel routines fft_scatter : 41.73s CPU 21.71s WALL ( 275751 calls) PWSCF : 2m29.67s CPU 1m21.28s WALL This run was terminated on: 15:42:25 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=