Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:13:53 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file I.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 11 3 1160 554 87 Max 19 12 4 1175 578 96 Sum 1349 837 251 84057 40761 6497 bravais-lattice index = 14 lattice parameter (alat) = 6.8238 a.u. unit-cell volume = 853.3706 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 6.823801 celldm(2)= 1.121296 celldm(3)= 2.395181 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.121296 0.000000 ) a(3) = ( 0.000000 0.000000 2.395181 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.891825 -0.000000 ) b(3) = ( 0.000000 0.000000 0.417505 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Br 7.00 79.90400 Br( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.1391683), wk = 0.0158730 k( 3) = ( 0.0000000 0.1486375 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1486375 0.1391683), wk = 0.0158730 k( 5) = ( 0.0000000 0.2972750 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.2972750 0.1391683), wk = 0.0158730 k( 7) = ( 0.0000000 -0.4459126 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.4459126 0.1391683), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.1391683), wk = 0.0317460 k( 11) = ( 0.1428571 0.1486375 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1486375 0.1391683), wk = 0.0317460 k( 13) = ( 0.1428571 0.2972750 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.2972750 0.1391683), wk = 0.0317460 k( 15) = ( 0.1428571 -0.4459126 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.4459126 0.1391683), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.1391683), wk = 0.0317460 k( 19) = ( 0.2857143 0.1486375 -0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1486375 0.1391683), wk = 0.0317460 k( 21) = ( 0.2857143 0.2972750 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.2972750 0.1391683), wk = 0.0317460 k( 23) = ( 0.2857143 -0.4459126 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.4459126 0.1391683), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 -0.0000000 0.1391683), wk = 0.0317460 k( 27) = ( 0.4285714 0.1486375 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1486375 0.1391683), wk = 0.0317460 k( 29) = ( 0.4285714 0.2972750 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.2972750 0.1391683), wk = 0.0317460 k( 31) = ( 0.4285714 -0.4459126 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.4459126 0.1391683), wk = 0.0317460 k( 33) = ( 0.0000000 0.1486375 -0.1391683), wk = 0.0158730 k( 34) = ( 0.0000000 0.2972750 -0.1391683), wk = 0.0158730 k( 35) = ( -0.1428571 0.1486375 -0.1391683), wk = 0.0317460 k( 36) = ( -0.1428571 0.2972750 -0.1391683), wk = 0.0317460 k( 37) = ( -0.2857143 0.1486375 -0.1391683), wk = 0.0317460 k( 38) = ( -0.2857143 0.2972750 -0.1391683), wk = 0.0317460 k( 39) = ( -0.4285714 0.1486375 -0.1391683), wk = 0.0317460 k( 40) = ( -0.4285714 0.2972750 -0.1391683), wk = 0.0317460 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0158730 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0158730 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0158730 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0158730 k( 9) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0317460 k( 11) = ( 0.1428571 0.1666667 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1666667 0.3333333), wk = 0.0317460 k( 13) = ( 0.1428571 0.3333333 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0317460 k( 15) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0317460 k( 17) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0317460 k( 19) = ( 0.2857143 0.1666667 -0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1666667 0.3333333), wk = 0.0317460 k( 21) = ( 0.2857143 0.3333333 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0317460 k( 23) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0317460 k( 25) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0317460 k( 27) = ( 0.4285714 0.1666667 0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1666667 0.3333333), wk = 0.0317460 k( 29) = ( 0.4285714 0.3333333 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0317460 k( 31) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0317460 k( 33) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0158730 k( 34) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0158730 k( 35) = ( -0.1428571 0.1666667 -0.3333333), wk = 0.0317460 k( 36) = ( -0.1428571 0.3333333 -0.3333333), wk = 0.0317460 k( 37) = ( -0.2857143 0.1666667 -0.3333333), wk = 0.0317460 k( 38) = ( -0.2857143 0.3333333 -0.3333333), wk = 0.0317460 k( 39) = ( -0.4285714 0.1666667 -0.3333333), wk = 0.0317460 k( 40) = ( -0.4285714 0.3333333 -0.3333333), wk = 0.0317460 Dense grid: 84057 G-vectors FFT dimensions: ( 40, 45, 96) Smooth grid: 40761 G-vectors FFT dimensions: ( 32, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 166, 48) NL pseudopotentials 0.16 Mb ( 83, 124) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1173) G-vector shells 0.00 Mb ( 596) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 166, 192) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.18 Mb ( 124, 2, 48) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 39.99979, renormalised to 40.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 8.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 12.2 secs total energy = -189.90980149 Ry Harris-Foulkes estimate = -190.70201718 Ry estimated scf accuracy < 1.01066991 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 3.4 total cpu time spent up to now is 23.0 secs total energy = -189.95023077 Ry Harris-Foulkes estimate = -191.06845136 Ry estimated scf accuracy < 2.74883713 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 3.3 total cpu time spent up to now is 32.5 secs total energy = -190.33440411 Ry Harris-Foulkes estimate = -190.66679341 Ry estimated scf accuracy < 1.62419668 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 1.5 total cpu time spent up to now is 38.7 secs total energy = -190.50001003 Ry Harris-Foulkes estimate = -190.50191076 Ry estimated scf accuracy < 0.00539627 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 3.8 total cpu time spent up to now is 49.9 secs total energy = -190.50442564 Ry Harris-Foulkes estimate = -190.50464702 Ry estimated scf accuracy < 0.00115587 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 1.8 total cpu time spent up to now is 57.6 secs total energy = -190.50449383 Ry Harris-Foulkes estimate = -190.50451279 Ry estimated scf accuracy < 0.00008934 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 3.0 total cpu time spent up to now is 66.4 secs total energy = -190.50451314 Ry Harris-Foulkes estimate = -190.50451439 Ry estimated scf accuracy < 0.00000340 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-09, avg # of iterations = 2.9 total cpu time spent up to now is 75.6 secs total energy = -190.50451393 Ry Harris-Foulkes estimate = -190.50451392 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-10, avg # of iterations = 2.8 total cpu time spent up to now is 83.7 secs total energy = -190.50451399 Ry Harris-Foulkes estimate = -190.50451400 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-11, avg # of iterations = 2.9 total cpu time spent up to now is 91.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5131 PWs) bands (ev): -15.7493 -15.7493 -12.6384 -12.6384 -9.6445 -9.6445 -8.9942 -8.9942 -6.3381 -6.3381 -4.0257 -4.0257 -3.0492 -3.0492 -2.0862 -2.0862 0.6768 0.6768 1.1219 1.1219 1.7125 1.7125 2.7067 2.7067 2.8177 2.8177 2.9249 2.9249 3.7692 3.7692 3.9768 3.9768 4.3364 4.3364 4.3478 4.3478 6.4474 6.4474 6.8905 6.8905 7.8104 7.8104 8.1961 8.1961 9.5541 9.5541 9.9930 9.9930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1392 ( 5109 PWs) bands (ev): -15.7491 -15.7491 -12.6384 -12.6384 -9.7076 -9.7076 -8.8819 -8.8819 -6.4528 -6.4528 -3.9322 -3.9322 -3.0489 -3.0489 -2.0857 -2.0857 0.6712 0.6712 1.1164 1.1164 1.7121 1.7121 2.2865 2.2865 2.9047 2.9047 3.3090 3.3090 3.6628 3.6628 4.1028 4.1028 4.1511 4.1511 4.6061 4.6061 6.2035 6.2035 7.0218 7.0218 7.6521 7.6521 8.0405 8.0405 9.6825 9.6825 10.1166 10.1166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1486-0.0000 ( 5119 PWs) bands (ev): -15.5768 -15.5768 -12.8681 -12.8681 -9.6203 -9.6203 -8.9971 -8.9971 -6.4557 -6.4557 -4.4845 -4.4845 -2.5505 -2.5505 -1.9106 -1.9106 0.5497 0.5497 0.8459 0.8459 1.8116 1.8116 2.6223 2.6223 3.0691 3.0691 3.2193 3.2193 3.8164 3.8164 3.8797 3.8797 4.1362 4.1362 4.3819 4.3819 6.0776 6.0776 6.9001 6.9001 8.0787 8.0787 8.3509 8.3509 9.3197 9.3197 9.7660 9.7660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1486 0.1392 ( 5113 PWs) bands (ev): -15.5767 -15.5767 -12.8682 -12.8682 -9.6746 -9.6746 -8.9020 -8.9020 -6.5523 -6.5523 -4.4106 -4.4106 -2.5548 -2.5548 -1.9103 -1.9103 0.5577 0.5577 0.8486 0.8486 1.8667 1.8667 2.2933 2.2933 3.1421 3.1421 3.4147 3.4147 3.7058 3.7058 3.9372 3.9372 4.1779 4.1779 4.4333 4.4333 6.1512 6.1512 6.8175 6.8175 7.9298 7.9298 8.2347 8.2347 9.4145 9.4145 9.8843 9.8843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0786 0.0786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2973-0.0000 ( 5081 PWs) bands (ev): -15.0806 -15.0806 -13.5091 -13.5091 -9.4713 -9.4713 -9.0480 -9.0480 -6.4808 -6.4808 -5.3982 -5.3982 -1.5826 -1.5826 -1.3389 -1.3389 0.0670 0.0670 0.8067 0.8067 0.9823 0.9823 2.1071 2.1071 3.4415 3.4415 3.4630 3.4630 3.8889 3.8889 4.0537 4.0537 4.3096 4.3096 4.8385 4.8385 6.1399 6.1399 7.0106 7.0106 8.1964 8.1964 8.5095 8.5095 8.7411 8.7411 9.3665 9.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2973 0.1392 ( 5101 PWs) bands (ev): -15.0805 -15.0805 -13.5092 -13.5092 -9.5054 -9.5054 -8.9981 -8.9981 -6.5332 -6.5332 -5.3557 -5.3557 -1.5806 -1.5806 -1.3369 -1.3369 0.0649 0.0649 0.7766 0.7766 1.0822 1.0822 1.8929 1.8929 3.3983 3.3983 3.6437 3.6437 3.8362 3.8362 4.0845 4.0845 4.2678 4.2678 4.9577 4.9577 6.2724 6.2724 6.9325 6.9325 8.0565 8.0565 8.4639 8.4639 8.7318 8.7318 9.4366 9.4366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4459 0.0000 ( 5070 PWs) bands (ev): -14.3364 -14.3364 -14.3364 -14.3364 -9.2221 -9.2221 -9.2221 -9.2221 -6.1416 -6.1416 -6.1416 -6.1416 -0.7685 -0.7685 -0.7685 -0.7685 -0.2518 -0.2518 -0.2518 -0.2518 1.4356 1.4356 1.4356 1.4356 3.3277 3.3277 3.3277 3.3277 4.0106 4.0106 4.0106 4.0106 4.9555 4.9555 4.9555 4.9555 7.1626 7.1626 7.1626 7.1626 7.9204 7.9204 7.9204 7.9204 8.9050 8.9050 8.9050 8.9050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1453 0.1453 0.1453 0.1453 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4459 0.1392 ( 5088 PWs) bands (ev): -14.3364 -14.3364 -14.3364 -14.3364 -9.2228 -9.2228 -9.2228 -9.2228 -6.1399 -6.1399 -6.1399 -6.1399 -0.7671 -0.7671 -0.7671 -0.7671 -0.2184 -0.2184 -0.2184 -0.2184 1.3293 1.3293 1.3293 1.3293 3.3800 3.3800 3.3800 3.3800 4.0077 4.0077 4.0077 4.0077 5.0383 5.0383 5.0383 5.0383 7.2105 7.2105 7.2105 7.2105 7.8022 7.8022 7.8022 7.8022 8.9035 8.9035 8.9035 8.9035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 5123 PWs) bands (ev): -15.5931 -15.5931 -12.7336 -12.7336 -9.5055 -9.5055 -8.8779 -8.8779 -6.5724 -6.5724 -4.4654 -4.4654 -2.8928 -2.8928 -2.1011 -2.1011 0.4070 0.4070 0.7139 0.7139 1.2127 1.2127 2.2043 2.2043 3.2129 3.2129 3.4366 3.4366 3.7965 3.7965 3.8773 3.8773 4.3934 4.3934 4.4448 4.4448 7.0335 7.0335 7.4513 7.4513 7.7580 7.7580 7.9992 7.9992 9.5310 9.5310 10.0585 10.0585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1392 ( 5104 PWs) bands (ev): -15.5929 -15.5929 -12.7336 -12.7336 -9.5655 -9.5655 -8.7712 -8.7712 -6.6625 -6.6625 -4.4119 -4.4119 -2.8933 -2.8933 -2.1263 -2.1263 0.4471 0.4471 0.7821 0.7821 1.2012 1.2012 2.2327 2.2327 3.0833 3.0833 3.4063 3.4063 3.5168 3.5168 4.1388 4.1388 4.2110 4.2110 4.6702 4.6702 6.9899 6.9899 7.4808 7.4808 7.7418 7.7418 8.1742 8.1742 9.5031 9.5031 9.9227 9.9227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1486-0.0000 ( 5101 PWs) bands (ev): -15.4246 -15.4246 -12.9170 -12.9170 -9.5008 -9.5008 -8.8822 -8.8822 -6.7219 -6.7219 -4.9253 -4.9253 -2.5652 -2.5652 -1.6935 -1.6935 0.2172 0.2172 0.4376 0.4376 1.9035 1.9035 2.1007 2.1007 3.0692 3.0692 3.5492 3.5492 3.7661 3.7661 3.8449 3.8449 4.1320 4.1320 4.5044 4.5044 6.7645 6.7645 7.2511 7.2511 7.9071 7.9071 8.4790 8.4790 9.2445 9.2445 9.8981 9.8981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3119 0.3119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1486 0.1392 ( 5102 PWs) bands (ev): -15.4245 -15.4245 -12.9170 -12.9170 -9.5513 -9.5513 -8.7922 -8.7922 -6.7991 -6.7991 -4.8800 -4.8800 -2.5789 -2.5789 -1.7040 -1.7040 0.2474 0.2474 0.4923 0.4923 1.9064 1.9064 2.1075 2.1075 2.9944 2.9944 3.2073 3.2073 3.7817 3.7817 4.0926 4.0926 4.2113 4.2113 4.5051 4.5051 6.6973 6.6973 7.2782 7.2782 8.0914 8.0914 8.4355 8.4355 9.2021 9.2021 9.8080 9.8080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2973-0.0000 ( 5093 PWs) bands (ev): -14.9427 -14.9427 -13.4679 -13.4679 -9.3839 -9.3839 -8.9403 -8.9403 -6.8099 -6.8099 -5.8279 -5.8279 -1.9778 -1.9778 -0.6233 -0.6233 -0.3784 -0.3784 0.5551 0.5551 1.6066 1.6066 1.8200 1.8200 3.0252 3.0252 3.4903 3.4903 3.5752 3.5752 3.7403 3.7403 4.6275 4.6275 5.0630 5.0630 6.5274 6.5274 7.4283 7.4283 8.1927 8.1927 8.4521 8.4521 8.8432 8.8432 9.5403 9.5403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2973 0.1392 ( 5095 PWs) bands (ev): -14.9426 -14.9426 -13.4680 -13.4680 -9.4145 -9.4145 -8.8937 -8.8937 -6.8529 -6.8529 -5.7982 -5.7982 -1.9859 -1.9859 -0.6231 -0.6231 -0.3304 -0.3304 0.5382 0.5382 1.5831 1.5831 1.8202 1.8202 2.8628 2.8628 3.1113 3.1113 3.9031 3.9031 4.0731 4.0731 4.6391 4.6391 5.0322 5.0322 6.4601 6.4601 7.4366 7.4366 8.0954 8.0954 8.5209 8.5209 8.8168 8.8168 9.5416 9.5416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4459 0.0000 ( 5092 PWs) bands (ev): -14.2355 -14.2355 -14.2262 -14.2262 -9.1322 -9.1322 -9.1316 -9.1316 -6.5394 -6.5394 -6.5255 -6.5255 -1.3147 -1.3147 -1.1292 -1.1292 0.5371 0.5371 0.6411 0.6411 1.0297 1.0297 1.1950 1.1950 3.1724 3.1724 3.4038 3.4038 3.4987 3.4987 3.5168 3.5168 5.1797 5.1797 5.3783 5.3783 7.2046 7.2046 7.3118 7.3118 8.0445 8.0445 8.2423 8.2423 8.8420 8.8420 9.1800 9.1800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4459 0.1392 ( 5092 PWs) bands (ev): -14.2355 -14.2355 -14.2262 -14.2262 -9.1328 -9.1328 -9.1322 -9.1322 -6.5385 -6.5385 -6.5246 -6.5246 -1.2976 -1.2976 -1.1109 -1.1109 0.5416 0.5416 0.6347 0.6347 0.9931 0.9931 1.1671 1.1671 2.8906 2.8906 3.0060 3.0060 3.8938 3.8938 3.9907 3.9907 5.2068 5.2068 5.4000 5.4000 7.0705 7.0705 7.1617 7.1617 8.0157 8.0157 8.2222 8.2222 8.9105 8.9105 9.2353 9.2353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 5095 PWs) bands (ev): -15.1443 -15.1443 -13.0817 -13.0817 -9.0743 -9.0743 -8.5723 -8.5723 -7.0222 -7.0222 -5.5644 -5.5644 -2.4436 -2.4436 -1.9820 -1.9820 -0.1632 -0.1632 0.0371 0.0371 0.3943 0.3943 1.1016 1.1016 2.9287 2.9287 3.8305 3.8305 4.4280 4.4280 4.6410 4.6410 4.6656 4.6656 4.8511 4.8511 7.0205 7.0205 7.6962 7.6962 7.9749 7.9749 8.7468 8.7468 9.2965 9.2965 10.4447 10.4447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1392 ( 5100 PWs) bands (ev): -15.1442 -15.1442 -13.0817 -13.0817 -9.1268 -9.1268 -8.4859 -8.4859 -7.0649 -7.0649 -5.5579 -5.5579 -2.4458 -2.4458 -2.0075 -2.0075 -0.1320 -0.1320 0.0367 0.0367 0.4284 0.4284 1.1192 1.1192 3.0294 3.0294 3.5834 3.5834 4.4096 4.4096 4.5462 4.5462 4.7068 4.7068 4.8772 4.8772 7.2028 7.2028 7.8787 7.8787 7.9517 7.9517 8.8241 8.8241 9.2788 9.2788 10.1265 10.1265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7842 0.7842 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1486-0.0000 ( 5100 PWs) bands (ev): -14.9902 -14.9902 -13.1480 -13.1480 -9.1220 -9.1220 -8.5785 -8.5785 -7.2349 -7.2349 -6.0062 -6.0062 -2.4272 -2.4272 -1.1979 -1.1979 -0.5513 -0.5513 0.1036 0.1036 0.9452 0.9452 1.2421 1.2421 2.8882 2.8882 3.7517 3.7517 4.2594 4.2594 4.3314 4.3314 4.6168 4.6168 4.8496 4.8496 6.8235 6.8235 7.4315 7.4315 8.4009 8.4009 8.6726 8.6726 9.2270 9.2270 10.4501 10.4501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1486 0.1392 ( 5088 PWs) bands (ev): -14.9901 -14.9901 -13.1480 -13.1480 -9.1627 -9.1627 -8.5062 -8.5062 -7.2761 -7.2761 -5.9971 -5.9971 -2.4372 -2.4372 -1.2142 -1.2142 -0.5496 -0.5496 0.1469 0.1469 0.9657 0.9657 1.2558 1.2558 2.9629 2.9629 3.4093 3.4093 4.2499 4.2499 4.4780 4.4780 4.6828 4.6828 4.8420 4.8420 6.7791 6.7791 7.5289 7.5289 8.4998 8.4998 8.7502 8.7502 9.2024 9.2024 10.1969 10.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2973-0.0000 ( 5107 PWs) bands (ev): -14.5600 -14.5600 -13.4302 -13.4302 -9.1388 -9.1388 -8.6589 -8.6589 -7.4586 -7.4586 -6.8393 -6.8393 -2.0368 -2.0368 -0.5692 -0.5692 -0.3938 -0.3938 0.2476 0.2476 0.6935 0.6935 2.3649 2.3649 2.6555 2.6555 3.5007 3.5007 3.7407 3.7407 3.8183 3.8183 4.8698 4.8698 5.0905 5.0905 6.3871 6.3871 7.6193 7.6193 8.0278 8.0278 8.8502 8.8502 9.4676 9.4676 10.3106 10.3106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2973 0.1392 ( 5080 PWs) bands (ev): -14.5600 -14.5600 -13.4302 -13.4302 -9.1592 -9.1592 -8.6233 -8.6233 -7.4863 -7.4863 -6.8269 -6.8269 -2.0392 -2.0392 -0.5289 -0.5289 -0.4104 -0.4104 0.2290 0.2290 0.7126 0.7126 2.3657 2.3657 2.6145 2.6145 3.0745 3.0745 4.0057 4.0057 4.1153 4.1153 4.8846 4.8846 5.1174 5.1174 6.2072 6.2072 7.6011 7.6011 7.9704 7.9704 8.9896 8.9896 9.4810 9.4810 10.1638 10.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4459 0.0000 ( 5108 PWs) bands (ev): -13.9738 -13.9738 -13.9605 -13.9605 -8.9166 -8.9166 -8.9156 -8.9156 -7.3835 -7.3835 -7.3581 -7.3581 -1.4500 -1.4500 -1.2470 -1.2470 -0.0280 -0.0280 0.2092 0.2092 1.6727 1.6727 1.6884 1.6884 3.0321 3.0321 3.2061 3.2061 3.5446 3.5446 3.5799 3.5799 5.1005 5.1005 5.2810 5.2810 6.7632 6.7632 6.8058 6.8058 8.4274 8.4274 8.7729 8.7729 9.7052 9.7052 10.1278 10.1278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4459 0.1392 ( 5080 PWs) bands (ev): -13.9738 -13.9738 -13.9605 -13.9605 -8.9170 -8.9170 -8.9160 -8.9160 -7.3834 -7.3834 -7.3580 -7.3580 -1.4375 -1.4375 -1.2331 -1.2331 -0.0265 -0.0265 0.2130 0.2130 1.6395 1.6395 1.6618 1.6618 2.8088 2.8088 2.9082 2.9082 3.9220 3.9220 3.9596 3.9596 5.0993 5.0993 5.2740 5.2740 6.5929 6.5929 6.6625 6.6625 8.4824 8.4824 8.7949 8.7949 9.6707 9.6707 10.0833 10.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 5094 PWs) bands (ev): -14.4712 -14.4712 -13.7135 -13.7135 -8.4192 -8.4192 -8.2395 -8.2395 -7.3030 -7.3030 -6.7719 -6.7719 -1.8123 -1.8123 -1.6228 -1.6228 -1.0977 -1.0977 -0.8243 -0.8243 0.3335 0.3335 0.4559 0.4559 3.0265 3.0265 3.5146 3.5146 4.6575 4.6575 4.7886 4.7886 4.9192 4.9192 4.9925 4.9925 7.7829 7.7829 8.2549 8.2549 8.5436 8.5436 8.7924 8.7924 9.2564 9.2564 9.9698 9.9698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1392 ( 5087 PWs) bands (ev): -14.4712 -14.4712 -13.7135 -13.7135 -8.4554 -8.4554 -8.2011 -8.2011 -7.2996 -7.2996 -6.7758 -6.7758 -1.8044 -1.8044 -1.6074 -1.6074 -1.0610 -1.0610 -0.8220 -0.8220 0.2243 0.2243 0.3580 0.3580 3.3071 3.3071 3.6500 3.6500 4.4934 4.4934 4.7744 4.7744 4.8487 4.8487 5.0144 5.0144 7.7177 7.7177 8.1425 8.1425 8.4783 8.4783 8.9408 8.9408 9.2353 9.2353 10.0937 10.0937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1486-0.0000 ( 5103 PWs) bands (ev): -14.3506 -14.3506 -13.6629 -13.6629 -8.4682 -8.4682 -8.2282 -8.2282 -7.6137 -7.6137 -7.1975 -7.1975 -2.1069 -2.1069 -1.4738 -1.4738 -0.5124 -0.5124 0.0797 0.0797 0.2603 0.2603 0.4545 0.4545 3.0530 3.0530 3.5147 3.5147 4.3567 4.3567 4.4459 4.4459 4.8409 4.8409 5.0172 5.0172 7.2284 7.2284 7.8890 7.8890 8.5166 8.5166 9.1984 9.1984 9.3783 9.3783 10.1787 10.1787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6307 0.6307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1486 0.1392 ( 5091 PWs) bands (ev): -14.3505 -14.3505 -13.6628 -13.6628 -8.4959 -8.4959 -8.1948 -8.1948 -7.6151 -7.6151 -7.2011 -7.2011 -2.0874 -2.0874 -1.4513 -1.4513 -0.5178 -0.5178 0.0119 0.0119 0.2111 0.2111 0.4380 0.4380 3.2727 3.2727 3.5734 3.5734 4.3670 4.3670 4.4937 4.4937 4.7119 4.7119 4.8887 4.8887 7.3069 7.3069 7.9176 7.9176 8.3472 8.3472 9.0820 9.0820 9.5184 9.5184 10.2220 10.2220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1731 0.1731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2973-0.0000 ( 5091 PWs) bands (ev): -14.0422 -14.0422 -13.5998 -13.5998 -8.7029 -8.7029 -8.3226 -8.3226 -7.9492 -7.9492 -7.8974 -7.8974 -1.8371 -1.8371 -1.2958 -1.2958 -0.4522 -0.4522 -0.1212 -0.1212 1.1491 1.1491 1.8861 1.8861 3.0402 3.0402 3.4293 3.4293 3.8447 3.8447 3.9226 3.9226 4.8036 4.8036 4.9677 4.9677 6.4070 6.4070 6.9884 6.9884 8.9098 8.9098 9.5303 9.5303 9.7234 9.7234 10.3533 10.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2973 0.1392 ( 5092 PWs) bands (ev): -14.0421 -14.0421 -13.5998 -13.5998 -8.7107 -8.7107 -8.3082 -8.3082 -7.9586 -7.9586 -7.8949 -7.8949 -1.8195 -1.8195 -1.2824 -1.2824 -0.4734 -0.4734 -0.1576 -0.1576 1.1410 1.1410 1.8866 1.8866 3.1200 3.1200 3.3514 3.3514 4.0043 4.0043 4.0681 4.0681 4.5914 4.5914 4.7839 4.7839 6.5019 6.5019 7.0764 7.0764 8.7979 8.7979 9.4844 9.4844 9.7346 9.7346 10.2601 10.2601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4459 0.0000 ( 5076 PWs) bands (ev): -13.7236 -13.7236 -13.7167 -13.7167 -8.7382 -8.7382 -8.7353 -8.7353 -8.0186 -8.0186 -8.0031 -8.0031 -1.3152 -1.3152 -1.1336 -1.1336 -0.8030 -0.8030 -0.6128 -0.6128 2.4236 2.4236 2.4535 2.4535 3.0380 3.0380 3.0834 3.0834 3.6331 3.6331 3.6446 3.6446 4.8595 4.8595 4.9391 4.9391 6.2363 6.2363 6.2421 6.2421 9.2602 9.2602 9.6191 9.6191 9.9754 9.9754 10.3646 10.3646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4459 0.1392 ( 5092 PWs) bands (ev): -13.7236 -13.7236 -13.7167 -13.7167 -8.7382 -8.7382 -8.7354 -8.7354 -8.0188 -8.0188 -8.0033 -8.0033 -1.3135 -1.3135 -1.1346 -1.1346 -0.7956 -0.7956 -0.6079 -0.6079 2.4100 2.4100 2.4448 2.4448 2.9539 2.9539 2.9922 2.9922 3.8339 3.8339 3.8474 3.8474 4.6895 4.6895 4.7546 4.7546 6.2999 6.2999 6.3236 6.3236 9.2393 9.2393 9.5628 9.5628 9.8827 9.8827 10.2404 10.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1486-0.1392 ( 5113 PWs) bands (ev): -15.5767 -15.5767 -12.8682 -12.8682 -9.6746 -9.6746 -8.9020 -8.9020 -6.5523 -6.5523 -4.4106 -4.4106 -2.5548 -2.5548 -1.9103 -1.9103 0.5577 0.5577 0.8486 0.8486 1.8667 1.8667 2.2933 2.2933 3.1421 3.1421 3.4147 3.4147 3.7058 3.7058 3.9372 3.9372 4.1779 4.1779 4.4333 4.4333 6.1512 6.1512 6.8175 6.8175 7.9298 7.9298 8.2347 8.2347 9.4145 9.4145 9.8843 9.8843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0786 0.0786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2973-0.1392 ( 5101 PWs) bands (ev): -15.0805 -15.0805 -13.5092 -13.5092 -9.5054 -9.5054 -8.9981 -8.9981 -6.5332 -6.5332 -5.3557 -5.3557 -1.5806 -1.5806 -1.3369 -1.3369 0.0649 0.0649 0.7766 0.7766 1.0822 1.0822 1.8929 1.8929 3.3983 3.3983 3.6437 3.6437 3.8362 3.8362 4.0845 4.0845 4.2678 4.2678 4.9577 4.9577 6.2724 6.2724 6.9325 6.9325 8.0565 8.0565 8.4639 8.4639 8.7318 8.7318 9.4366 9.4366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1486-0.1392 ( 5102 PWs) bands (ev): -15.4245 -15.4245 -12.9170 -12.9170 -9.5513 -9.5513 -8.7922 -8.7922 -6.7991 -6.7991 -4.8800 -4.8800 -2.5789 -2.5789 -1.7040 -1.7040 0.2474 0.2474 0.4923 0.4923 1.9064 1.9064 2.1075 2.1075 2.9944 2.9944 3.2073 3.2073 3.7817 3.7817 4.0926 4.0926 4.2113 4.2113 4.5051 4.5051 6.6973 6.6973 7.2782 7.2782 8.0914 8.0914 8.4355 8.4355 9.2021 9.2021 9.8080 9.8080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2973-0.1392 ( 5095 PWs) bands (ev): -14.9426 -14.9426 -13.4680 -13.4680 -9.4145 -9.4145 -8.8937 -8.8937 -6.8529 -6.8529 -5.7982 -5.7982 -1.9859 -1.9859 -0.6231 -0.6231 -0.3304 -0.3304 0.5382 0.5382 1.5831 1.5831 1.8202 1.8202 2.8628 2.8628 3.1113 3.1113 3.9031 3.9031 4.0731 4.0731 4.6391 4.6391 5.0322 5.0322 6.4601 6.4601 7.4366 7.4366 8.0954 8.0954 8.5209 8.5209 8.8168 8.8168 9.5416 9.5416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1486-0.1392 ( 5088 PWs) bands (ev): -14.9901 -14.9901 -13.1480 -13.1480 -9.1627 -9.1627 -8.5062 -8.5062 -7.2761 -7.2761 -5.9971 -5.9971 -2.4372 -2.4372 -1.2142 -1.2142 -0.5496 -0.5496 0.1469 0.1469 0.9657 0.9657 1.2558 1.2558 2.9629 2.9629 3.4093 3.4093 4.2499 4.2499 4.4780 4.4780 4.6828 4.6828 4.8420 4.8420 6.7791 6.7791 7.5289 7.5289 8.4998 8.4998 8.7502 8.7502 9.2024 9.2024 10.1969 10.1969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2973-0.1392 ( 5080 PWs) bands (ev): -14.5600 -14.5600 -13.4302 -13.4302 -9.1592 -9.1592 -8.6233 -8.6233 -7.4863 -7.4863 -6.8269 -6.8269 -2.0392 -2.0392 -0.5289 -0.5289 -0.4104 -0.4104 0.2290 0.2290 0.7126 0.7126 2.3657 2.3657 2.6145 2.6145 3.0745 3.0745 4.0057 4.0057 4.1153 4.1153 4.8846 4.8846 5.1174 5.1174 6.2072 6.2072 7.6011 7.6011 7.9704 7.9704 8.9896 8.9896 9.4810 9.4810 10.1638 10.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1486-0.1392 ( 5091 PWs) bands (ev): -14.3505 -14.3505 -13.6628 -13.6628 -8.4959 -8.4959 -8.1948 -8.1948 -7.6151 -7.6151 -7.2011 -7.2011 -2.0874 -2.0874 -1.4513 -1.4513 -0.5178 -0.5178 0.0119 0.0119 0.2111 0.2111 0.4380 0.4380 3.2727 3.2727 3.5734 3.5734 4.3670 4.3670 4.4937 4.4937 4.7119 4.7119 4.8887 4.8887 7.3069 7.3069 7.9176 7.9176 8.3472 8.3472 9.0820 9.0820 9.5184 9.5184 10.2220 10.2220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1731 0.1731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2973-0.1392 ( 5092 PWs) bands (ev): -14.0421 -14.0421 -13.5998 -13.5998 -8.7107 -8.7107 -8.3082 -8.3082 -7.9586 -7.9586 -7.8949 -7.8949 -1.8195 -1.8195 -1.2824 -1.2824 -0.4734 -0.4734 -0.1576 -0.1576 1.1410 1.1410 1.8866 1.8866 3.1200 3.1200 3.3514 3.3514 4.0043 4.0043 4.0681 4.0681 4.5914 4.5914 4.7839 4.7839 6.5019 6.5019 7.0764 7.0764 8.7979 8.7979 9.4844 9.4844 9.7346 9.7346 10.2601 10.2601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8963 ev ! total energy = -190.50451400 Ry Harris-Foulkes estimate = -190.50451400 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -94.07979985 Ry hartree contribution = 69.19344944 Ry xc contribution = -64.38535191 Ry ewald contribution = -101.23259750 Ry smearing contrib. (-TS) = -0.00021417 Ry convergence has been achieved in 10 iterations Writing output data file IBrO.save init_run : 5.20s CPU 2.79s WALL ( 1 calls) electrons : 166.05s CPU 86.99s WALL ( 1 calls) Called by init_run: wfcinit : 4.39s CPU 2.31s WALL ( 1 calls) potinit : 0.15s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 144.45s CPU 75.44s WALL ( 10 calls) sum_band : 19.78s CPU 10.49s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.08s CPU 0.04s WALL ( 11 calls) newd : 1.54s CPU 0.84s WALL ( 11 calls) mix_rho : 0.08s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.11s WALL ( 840 calls) cegterg : 142.34s CPU 74.36s WALL ( 400 calls) Called by sum_band: sum_band:bec : 3.21s CPU 1.64s WALL ( 400 calls) addusdens : 0.48s CPU 0.30s WALL ( 10 calls) Called by *egterg: h_psi : 88.51s CPU 46.73s WALL ( 1537 calls) s_psi : 2.72s CPU 1.36s WALL ( 1537 calls) g_psi : 0.07s CPU 0.03s WALL ( 1097 calls) cdiaghg : 44.71s CPU 23.06s WALL ( 1497 calls) cegterg:over : 4.40s CPU 2.24s WALL ( 1097 calls) cegterg:upda : 2.32s CPU 1.19s WALL ( 1097 calls) cegterg:last : 1.00s CPU 0.51s WALL ( 400 calls) cdiaghg:chol : 1.71s CPU 0.91s WALL ( 1497 calls) cdiaghg:inve : 0.58s CPU 0.29s WALL ( 1497 calls) cdiaghg:para : 2.74s CPU 1.40s WALL ( 2994 calls) Called by h_psi: h_psi:vloc : 81.50s CPU 43.06s WALL ( 1537 calls) h_psi:vnl : 6.94s CPU 3.62s WALL ( 1537 calls) add_vuspsi : 3.78s CPU 1.95s WALL ( 1537 calls) General routines calbec : 4.09s CPU 2.18s WALL ( 1937 calls) fft : 0.41s CPU 0.23s WALL ( 325 calls) ffts : 0.10s CPU 0.05s WALL ( 84 calls) fftw : 93.20s CPU 49.33s WALL ( 251084 calls) interpolate : 0.18s CPU 0.09s WALL ( 84 calls) Parallel routines fft_scatter : 74.48s CPU 39.17s WALL ( 251493 calls) PWSCF : 2m57.37s CPU 1m37.76s WALL This run was terminated on: 22:15:31 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=