Program PWSCF v.5.4.0 starts on 3Aug2017 at 18: 7: 8 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 47 13 3151 1701 255 Max 72 48 14 3156 1720 260 Sum 2563 1711 475 113509 61585 9227 bravais-lattice index = 14 lattice parameter (alat) = 10.7089 a.u. unit-cell volume = 1151.5488 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 54.0000 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)= 10.708888 celldm(2)= 1.000000 celldm(3)= 1.082726 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.082726 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.923595 ) 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 Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) Re 15.00 186.20700 Re( 1.00) Ni 10.00 58.69340 Ni( 1.00) 6 Sym. Ops., with 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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 S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2308987), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4617973), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2308987), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4617973), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2308987), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4617973), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2308987), wk = 0.0600000 k( 12) = ( 0.2000000 0.3464102 -0.4617973), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2308987), wk = 0.0600000 k( 15) = ( 0.2000000 0.5773503 -0.4617973), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2309401 0.2308987), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4618802 0.2308987), wk = 0.0600000 k( 18) = ( -0.2000000 -0.3464102 0.2308987), wk = 0.0600000 k( 19) = ( -0.2000000 -0.5773503 0.2308987), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2000000 0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4000000 0.2500000), wk = 0.0600000 k( 18) = ( -0.2000000 -0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( -0.2000000 -0.4000000 0.2500000), wk = 0.0600000 Dense grid: 113509 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 61585 G-vectors FFT dimensions: ( 54, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 444, 106) NL pseudopotentials 0.72 Mb ( 222, 214) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3153) G-vector shells 0.01 Mb ( 1551) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.87 Mb ( 444, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.69 Mb ( 214, 2, 106) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 87.99911, renormalised to 88.00000 Starting wfc are 122 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.8 secs total energy = -711.85199075 Ry Harris-Foulkes estimate = -717.57351368 Ry estimated scf accuracy < 7.04914961 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-03, avg # of iterations = 4.0 total cpu time spent up to now is 28.6 secs total energy = -705.98957077 Ry Harris-Foulkes estimate = -727.66579568 Ry estimated scf accuracy < 88.72630319 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-03, avg # of iterations = 3.2 total cpu time spent up to now is 39.5 secs total energy = -715.59700828 Ry Harris-Foulkes estimate = -720.14711477 Ry estimated scf accuracy < 15.13034313 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-03, avg # of iterations = 2.0 total cpu time spent up to now is 47.1 secs total energy = -716.25581132 Ry Harris-Foulkes estimate = -716.63444878 Ry estimated scf accuracy < 2.78586529 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 3.0 total cpu time spent up to now is 55.7 secs total energy = -716.38641769 Ry Harris-Foulkes estimate = -716.58183007 Ry estimated scf accuracy < 1.10980096 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 1.9 total cpu time spent up to now is 63.4 secs total energy = -716.50886488 Ry Harris-Foulkes estimate = -716.51974875 Ry estimated scf accuracy < 0.04238010 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-05, avg # of iterations = 5.0 total cpu time spent up to now is 77.0 secs total energy = -716.53193819 Ry Harris-Foulkes estimate = -716.54232291 Ry estimated scf accuracy < 0.02642013 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-05, avg # of iterations = 5.7 total cpu time spent up to now is 86.3 secs total energy = -716.53665985 Ry Harris-Foulkes estimate = -716.54289088 Ry estimated scf accuracy < 0.03850619 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-05, avg # of iterations = 2.6 total cpu time spent up to now is 94.1 secs total energy = -716.53887879 Ry Harris-Foulkes estimate = -716.53936266 Ry estimated scf accuracy < 0.00251657 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-06, avg # of iterations = 5.1 total cpu time spent up to now is 103.3 secs total energy = -716.53928586 Ry Harris-Foulkes estimate = -716.53931273 Ry estimated scf accuracy < 0.00007339 Ry iteration # 11 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-08, avg # of iterations = 3.8 total cpu time spent up to now is 114.1 secs total energy = -716.53930114 Ry Harris-Foulkes estimate = -716.53931816 Ry estimated scf accuracy < 0.00004699 Ry iteration # 12 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-08, avg # of iterations = 4.3 total cpu time spent up to now is 122.9 secs total energy = -716.53930626 Ry Harris-Foulkes estimate = -716.53931180 Ry estimated scf accuracy < 0.00002789 Ry iteration # 13 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-08, avg # of iterations = 2.3 total cpu time spent up to now is 130.7 secs total energy = -716.53930956 Ry Harris-Foulkes estimate = -716.53930982 Ry estimated scf accuracy < 0.00000069 Ry iteration # 14 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-10, avg # of iterations = 4.9 total cpu time spent up to now is 144.0 secs total energy = -716.53931023 Ry Harris-Foulkes estimate = -716.53931030 Ry estimated scf accuracy < 0.00000026 Ry iteration # 15 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 1.0 total cpu time spent up to now is 151.1 secs total energy = -716.53931020 Ry Harris-Foulkes estimate = -716.53931024 Ry estimated scf accuracy < 0.00000017 Ry iteration # 16 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 159.8 secs total energy = -716.53931022 Ry Harris-Foulkes estimate = -716.53931022 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 4.3 total cpu time spent up to now is 169.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7779 PWs) bands (ev): -77.2845 -77.2845 -77.2844 -77.2844 -47.1803 -47.1803 -47.1799 -47.1799 -36.3796 -36.3796 -36.3781 -36.3781 -36.1630 -36.1630 -36.1606 -36.1606 -14.3240 -14.3240 -13.8379 -13.8379 -13.5715 -13.5715 -13.4770 -13.4770 -13.3967 -13.3967 -13.2846 -13.2846 -11.7854 -11.7854 -11.7094 -11.7094 -2.4336 -2.4336 -1.6986 -1.6986 -1.5601 -1.5601 -1.1349 -1.1349 -1.0462 -1.0462 -1.0151 -1.0151 -0.6824 -0.6824 -0.5536 -0.5536 -0.2550 -0.2550 -0.1496 -0.1496 -0.0934 -0.0934 0.6439 0.6439 0.9991 0.9991 1.1711 1.1711 1.2342 1.2342 1.2939 1.2939 1.4961 1.4961 1.9045 1.9045 2.4279 2.4279 2.8152 2.8152 2.9445 2.9445 3.0705 3.0705 3.4141 3.4141 3.4289 3.4289 3.6413 3.6413 3.6850 3.6850 3.7518 3.7518 4.7964 4.7964 4.8232 4.8232 6.4357 6.4357 6.5498 6.5498 6.7878 6.7878 6.9074 6.9074 7.6084 7.6084 7.8166 7.8166 8.7189 8.7189 8.7783 8.7783 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1976 0.1976 0.0333 0.0333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2309 ( 7749 PWs) bands (ev): -77.2844 -77.2844 -77.2843 -77.2843 -47.1803 -47.1803 -47.1799 -47.1799 -36.3794 -36.3794 -36.3782 -36.3782 -36.1627 -36.1627 -36.1608 -36.1608 -14.3021 -14.3021 -13.8615 -13.8615 -13.5745 -13.5745 -13.4775 -13.4775 -13.3948 -13.3948 -13.2866 -13.2866 -11.7796 -11.7796 -11.7068 -11.7068 -2.4095 -2.4095 -1.6850 -1.6850 -1.5426 -1.5426 -1.1561 -1.1561 -1.0663 -1.0663 -1.0366 -1.0366 -0.7852 -0.7852 -0.6489 -0.6489 -0.1561 -0.1561 -0.0834 -0.0834 -0.0339 -0.0339 0.4354 0.4354 0.8341 0.8341 1.0193 1.0193 1.3502 1.3502 1.6004 1.6004 1.6066 1.6066 1.9992 1.9992 2.4471 2.4471 2.8155 2.8155 2.9110 2.9110 3.0233 3.0233 3.2303 3.2303 3.2616 3.2616 3.6458 3.6458 3.8166 3.8166 3.8204 3.8204 4.8190 4.8190 4.8371 4.8371 6.4625 6.4625 6.5927 6.5927 6.7822 6.7822 6.8662 6.8662 7.7148 7.7148 7.9344 7.9344 8.7366 8.7366 8.7591 8.7591 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0448 0.0448 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4618 ( 7684 PWs) bands (ev): -77.2843 -77.2843 -77.2842 -77.2842 -47.1802 -47.1802 -47.1798 -47.1798 -36.3793 -36.3793 -36.3782 -36.3782 -36.1623 -36.1623 -36.1609 -36.1609 -14.2775 -14.2775 -13.8883 -13.8883 -13.5767 -13.5767 -13.4782 -13.4782 -13.3928 -13.3928 -13.2886 -13.2886 -11.7739 -11.7739 -11.7042 -11.7042 -2.3843 -2.3843 -1.6707 -1.6707 -1.5235 -1.5235 -1.1763 -1.1763 -1.0912 -1.0912 -1.0540 -1.0540 -0.8619 -0.8619 -0.7183 -0.7183 -0.0833 -0.0833 -0.0759 -0.0759 0.0506 0.0506 0.2568 0.2568 0.7653 0.7653 0.9506 0.9506 1.4291 1.4291 1.7439 1.7439 1.7906 1.7906 2.0034 2.0034 2.5294 2.5294 2.7872 2.7872 2.8821 2.8821 2.9839 2.9839 3.0694 3.0694 3.1082 3.1082 3.6803 3.6803 3.8492 3.8492 3.8834 3.8834 4.8419 4.8419 4.8524 4.8524 6.4934 6.4934 6.6545 6.6545 6.7683 6.7683 6.8058 6.8058 7.7793 7.7793 8.1502 8.1502 8.7438 8.7438 8.7553 8.7553 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0086 0.0086 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 7736 PWs) bands (ev): -77.2844 -77.2844 -77.2843 -77.2843 -47.1802 -47.1802 -47.1799 -47.1799 -36.3794 -36.3794 -36.3782 -36.3782 -36.1627 -36.1627 -36.1607 -36.1607 -14.2558 -14.2558 -13.8203 -13.8203 -13.6009 -13.6009 -13.5213 -13.5213 -13.3899 -13.3899 -13.3076 -13.3076 -11.7795 -11.7795 -11.7192 -11.7192 -2.4417 -2.4417 -1.6903 -1.6903 -1.5642 -1.5642 -1.2903 -1.2903 -1.2293 -1.2293 -1.1449 -1.1449 -0.5851 -0.5851 -0.4430 -0.4430 -0.2583 -0.2583 -0.1225 -0.1225 0.2212 0.2212 0.6584 0.6584 0.9233 0.9233 0.9838 0.9838 1.3567 1.3567 1.5392 1.5392 1.6598 1.6598 1.8856 1.8856 2.1212 2.1212 2.6750 2.6750 3.0920 3.0920 3.2180 3.2180 3.3356 3.3356 3.4489 3.4489 3.5548 3.5548 3.6983 3.6983 3.8452 3.8452 4.7520 4.7520 4.7842 4.7842 6.5009 6.5009 6.5956 6.5956 6.7588 6.7588 6.8373 6.8373 7.6403 7.6403 7.8912 7.8912 8.4991 8.4991 8.7253 8.7254 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8660 0.8660 0.3764 0.3764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2309 ( 7724 PWs) bands (ev): -77.2844 -77.2844 -77.2843 -77.2843 -47.1802 -47.1802 -47.1799 -47.1799 -36.3793 -36.3793 -36.3783 -36.3783 -36.1625 -36.1625 -36.1609 -36.1609 -14.2367 -14.2367 -13.8413 -13.8413 -13.6017 -13.6017 -13.5208 -13.5208 -13.3889 -13.3889 -13.3095 -13.3095 -11.7757 -11.7757 -11.7168 -11.7168 -2.4338 -2.4338 -1.6897 -1.6897 -1.5534 -1.5534 -1.3042 -1.3042 -1.2206 -1.2206 -1.1804 -1.1804 -0.6722 -0.6722 -0.4721 -0.4721 -0.1995 -0.1995 -0.0689 -0.0689 0.2264 0.2264 0.4691 0.4691 0.8288 0.8288 1.0666 1.0666 1.3440 1.3440 1.6201 1.6201 1.7924 1.7924 1.9828 1.9828 2.1119 2.1119 2.6621 2.6621 3.0621 3.0621 3.1328 3.1328 3.2769 3.2769 3.3608 3.3608 3.6003 3.6003 3.8000 3.8000 3.8708 3.8708 4.7665 4.7665 4.7957 4.7957 6.4801 6.4801 6.6460 6.6460 6.7250 6.7250 6.8262 6.8262 7.7463 7.7463 8.0178 8.0178 8.4966 8.4966 8.7383 8.7383 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6890 0.6890 0.2065 0.2065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4618 ( 7730 PWs) bands (ev): -77.2844 -77.2844 -77.2843 -77.2843 -47.1802 -47.1802 -47.1799 -47.1799 -36.3793 -36.3793 -36.3784 -36.3784 -36.1623 -36.1623 -36.1611 -36.1611 -14.2168 -14.2168 -13.8612 -13.8612 -13.6051 -13.6051 -13.5189 -13.5189 -13.3886 -13.3886 -13.3114 -13.3114 -11.7719 -11.7719 -11.7144 -11.7144 -2.4425 -2.4425 -1.6859 -1.6859 -1.5593 -1.5593 -1.3093 -1.3093 -1.2228 -1.2228 -1.1601 -1.1601 -0.6732 -0.6732 -0.5295 -0.5295 -0.2448 -0.2448 0.0189 0.0189 0.2567 0.2567 0.3378 0.3378 0.7649 0.7649 0.9206 0.9206 1.5181 1.5181 1.7455 1.7455 1.8099 1.8099 1.9762 1.9762 2.1761 2.1761 2.6700 2.6700 2.9932 2.9932 3.0841 3.0841 3.2151 3.2151 3.3149 3.3149 3.6949 3.6949 3.7824 3.7824 3.9313 3.9313 4.7859 4.7859 4.7969 4.7969 6.4590 6.4590 6.6136 6.6136 6.7573 6.7573 6.8331 6.8331 7.8313 7.8313 8.2105 8.2105 8.5074 8.5074 8.6804 8.6804 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3475 0.3475 0.1920 0.1920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 7704 PWs) bands (ev): -77.2843 -77.2843 -77.2843 -77.2843 -47.1801 -47.1801 -47.1799 -47.1799 -36.3791 -36.3791 -36.3785 -36.3785 -36.1622 -36.1622 -36.1611 -36.1611 -14.0858 -14.0858 -13.8556 -13.8556 -13.6636 -13.6636 -13.5636 -13.5636 -13.3856 -13.3856 -13.3472 -13.3472 -11.7671 -11.7671 -11.7389 -11.7389 -2.4802 -2.4802 -1.6615 -1.6615 -1.5723 -1.5723 -1.4434 -1.4434 -1.4097 -1.4097 -1.2606 -1.2606 -0.6878 -0.6878 -0.2871 -0.2871 -0.0534 -0.0534 0.0252 0.0252 0.4829 0.4829 0.6407 0.6407 0.7081 0.7081 0.8958 0.8958 1.3558 1.3558 1.8063 1.8063 1.9318 1.9318 2.0422 2.0422 2.1778 2.1778 2.3290 2.3290 2.7660 2.7660 3.2079 3.2079 3.2871 3.2871 3.4442 3.4442 3.6712 3.6712 3.7690 3.7690 3.9306 3.9306 4.7550 4.7550 4.8103 4.8103 6.5178 6.5178 6.6288 6.6288 6.7326 6.7326 6.7955 6.7955 7.7204 7.7204 7.9499 7.9499 8.2487 8.2487 8.3415 8.3415 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8379 0.8379 0.0816 0.0816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2309 ( 7709 PWs) bands (ev): -77.2843 -77.2843 -77.2843 -77.2843 -47.1801 -47.1801 -47.1799 -47.1799 -36.3791 -36.3791 -36.3785 -36.3785 -36.1621 -36.1621 -36.1613 -36.1613 -14.0737 -14.0737 -13.8632 -13.8632 -13.6651 -13.6651 -13.5637 -13.5637 -13.3871 -13.3871 -13.3486 -13.3486 -11.7659 -11.7659 -11.7369 -11.7369 -2.4776 -2.4776 -1.6979 -1.6979 -1.5810 -1.5810 -1.4392 -1.4392 -1.4154 -1.4154 -1.2650 -1.2650 -0.6924 -0.6924 -0.2404 -0.2404 -0.1069 -0.1069 0.0243 0.0243 0.3072 0.3072 0.5642 0.5642 0.8198 0.8198 0.9736 0.9736 1.5242 1.5242 1.7067 1.7067 1.9428 1.9428 2.0476 2.0476 2.1213 2.1213 2.2756 2.2756 3.0102 3.0102 3.1388 3.1388 3.2259 3.2259 3.5039 3.5039 3.6429 3.6429 3.8210 3.8210 3.9162 3.9162 4.7669 4.7669 4.8061 4.8061 6.4754 6.4754 6.6001 6.6001 6.7180 6.7180 6.8185 6.8185 7.8284 7.8284 8.0298 8.0298 8.2896 8.2896 8.3820 8.3820 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6831 0.6831 0.1078 0.1078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4618 ( 7698 PWs) bands (ev): -77.2843 -77.2843 -77.2843 -77.2843 -47.1801 -47.1801 -47.1799 -47.1799 -36.3791 -36.3791 -36.3785 -36.3785 -36.1620 -36.1620 -36.1614 -36.1614 -14.0681 -14.0681 -13.8555 -13.8555 -13.6774 -13.6774 -13.5619 -13.5619 -13.3882 -13.3882 -13.3504 -13.3504 -11.7647 -11.7647 -11.7351 -11.7351 -2.5021 -2.5021 -1.7207 -1.7207 -1.6127 -1.6127 -1.4354 -1.4354 -1.3944 -1.3944 -1.2192 -1.2192 -0.6637 -0.6637 -0.2971 -0.2971 -0.1487 -0.1487 0.0330 0.0330 0.2620 0.2620 0.5355 0.5355 0.8100 0.8100 1.0091 1.0091 1.6191 1.6191 1.7475 1.7475 1.8366 1.8366 1.9244 1.9244 2.1135 2.1135 2.3878 2.3878 3.0522 3.0522 3.1540 3.1540 3.3432 3.3432 3.5393 3.5393 3.5897 3.5897 3.7515 3.7515 3.9845 3.9845 4.7732 4.7732 4.8030 4.8030 6.3797 6.3797 6.5657 6.5657 6.7286 6.7286 6.8681 6.8681 7.9314 7.9314 8.1092 8.1092 8.3153 8.3153 8.4649 8.4649 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5753 0.5753 0.1321 0.1321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7721 PWs) bands (ev): -77.2844 -77.2844 -77.2843 -77.2843 -47.1802 -47.1802 -47.1799 -47.1799 -36.3792 -36.3792 -36.3784 -36.3784 -36.1624 -36.1624 -36.1611 -36.1611 -14.1349 -14.1349 -13.8088 -13.8088 -13.6889 -13.6889 -13.5377 -13.5377 -13.3988 -13.3988 -13.3311 -13.3311 -11.7705 -11.7705 -11.7341 -11.7341 -2.4698 -2.4698 -1.6870 -1.6870 -1.5635 -1.5635 -1.4636 -1.4636 -1.3285 -1.3285 -1.2642 -1.2642 -0.6059 -0.6059 -0.3071 -0.3071 -0.0902 -0.0902 -0.0176 -0.0176 0.4301 0.4301 0.6477 0.6477 0.7212 0.7212 0.9106 0.9106 1.3719 1.3719 1.7483 1.7483 1.8705 1.8705 1.9348 1.9348 2.1051 2.1051 2.4738 2.4738 2.8631 2.8631 3.2020 3.2020 3.4051 3.4051 3.4933 3.4933 3.6321 3.6321 3.6958 3.6958 3.9070 3.9070 4.7351 4.7351 4.7721 4.7721 6.5369 6.5369 6.6204 6.6204 6.7336 6.7336 6.7943 6.7943 7.7060 7.7060 7.9571 7.9571 8.3041 8.3041 8.4284 8.4284 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9570 0.9570 0.5960 0.5960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2309 ( 7709 PWs) bands (ev): -77.2844 -77.2844 -77.2843 -77.2843 -47.1801 -47.1801 -47.1799 -47.1799 -36.3791 -36.3791 -36.3785 -36.3785 -36.1622 -36.1622 -36.1612 -36.1612 -14.1223 -14.1223 -13.8185 -13.8185 -13.6880 -13.6880 -13.5380 -13.5380 -13.4016 -13.4016 -13.3331 -13.3331 -11.7684 -11.7684 -11.7320 -11.7320 -2.4718 -2.4718 -1.7035 -1.7035 -1.5884 -1.5884 -1.4580 -1.4580 -1.2979 -1.2979 -1.2613 -1.2613 -0.6182 -0.6182 -0.3424 -0.3424 -0.1475 -0.1475 0.0646 0.0646 0.3266 0.3266 0.4299 0.4299 0.7959 0.7959 1.1184 1.1184 1.3620 1.3620 1.5666 1.5666 1.9708 1.9708 2.0653 2.0653 2.1554 2.1554 2.4054 2.4054 2.9564 2.9564 3.1955 3.1955 3.3668 3.3668 3.4325 3.4325 3.5933 3.5933 3.8043 3.8043 3.9143 3.9143 4.7369 4.7369 4.7713 4.7713 6.4996 6.4996 6.6153 6.6153 6.6904 6.6904 6.8504 6.8504 7.8175 7.8175 8.0932 8.0932 8.3249 8.3249 8.3863 8.3863 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9513 0.9513 0.6087 0.6087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4618 ( 7714 PWs) bands (ev): -77.2844 -77.2844 -77.2843 -77.2843 -47.1801 -47.1801 -47.1800 -47.1800 -36.3791 -36.3791 -36.3786 -36.3786 -36.1620 -36.1620 -36.1613 -36.1613 -14.1091 -14.1091 -13.8307 -13.8307 -13.6884 -13.6884 -13.5376 -13.5376 -13.4017 -13.4017 -13.3340 -13.3340 -11.7669 -11.7669 -11.7303 -11.7303 -2.4832 -2.4832 -1.7109 -1.7109 -1.6069 -1.6069 -1.4647 -1.4647 -1.3289 -1.3289 -1.2467 -1.2467 -0.5531 -0.5531 -0.4050 -0.4050 -0.1577 -0.1577 0.0184 0.0184 0.3293 0.3293 0.4372 0.4372 0.8274 0.8274 1.0224 1.0224 1.4829 1.4829 1.7068 1.7068 1.8334 1.8334 1.9761 1.9761 2.1177 2.1177 2.5032 2.5032 3.0550 3.0550 3.1611 3.1611 3.2567 3.2567 3.5174 3.5174 3.6554 3.6554 3.7461 3.7461 3.9776 3.9776 4.7437 4.7437 4.7859 4.7859 6.4387 6.4387 6.5879 6.5879 6.7219 6.7219 6.8177 6.8177 7.9102 7.9102 8.2647 8.2647 8.2893 8.2893 8.3936 8.3936 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9223 0.9223 0.3476 0.3476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 7716 PWs) bands (ev): -77.2844 -77.2844 -77.2843 -77.2843 -47.1801 -47.1801 -47.1800 -47.1800 -36.3790 -36.3790 -36.3787 -36.3787 -36.1620 -36.1620 -36.1615 -36.1615 -13.9883 -13.9883 -13.8770 -13.8770 -13.7495 -13.7495 -13.5284 -13.5284 -13.4236 -13.4236 -13.3359 -13.3359 -11.7605 -11.7605 -11.7483 -11.7483 -2.4978 -2.4978 -1.7025 -1.7025 -1.5618 -1.5618 -1.5333 -1.5333 -1.3663 -1.3663 -1.3102 -1.3102 -0.6439 -0.6439 -0.1953 -0.1953 -0.0085 -0.0085 0.0746 0.0746 0.5581 0.5581 0.6217 0.6217 0.6956 0.6956 0.8443 0.8443 1.1249 1.1249 1.9324 1.9324 2.0222 2.0222 2.0834 2.0834 2.2170 2.2170 2.3078 2.3078 2.5653 2.5653 3.2887 3.2887 3.3413 3.3413 3.5609 3.5609 3.5967 3.5967 3.7452 3.7452 3.9407 3.9407 4.7630 4.7630 4.7793 4.7793 6.4646 6.4646 6.6740 6.6740 6.7391 6.7391 6.7758 6.7758 7.7976 7.7976 7.9201 7.9201 8.1983 8.1983 8.3514 8.3514 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7416 0.7416 0.4649 0.4649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2309 ( 7720 PWs) bands (ev): -77.2844 -77.2844 -77.2843 -77.2843 -47.1801 -47.1801 -47.1800 -47.1800 -36.3790 -36.3790 -36.3787 -36.3787 -36.1619 -36.1619 -36.1615 -36.1615 -13.9851 -13.9851 -13.8694 -13.8694 -13.7507 -13.7507 -13.5320 -13.5320 -13.4268 -13.4268 -13.3389 -13.3389 -11.7593 -11.7593 -11.7464 -11.7464 -2.4840 -2.4840 -1.7181 -1.7181 -1.5934 -1.5934 -1.5441 -1.5441 -1.3832 -1.3832 -1.2870 -1.2870 -0.6259 -0.6259 -0.1951 -0.1951 -0.0514 -0.0514 0.0570 0.0570 0.3329 0.3329 0.4537 0.4537 0.9072 0.9072 0.9822 0.9822 1.2426 1.2426 1.7398 1.7398 1.9669 1.9669 2.1180 2.1180 2.2698 2.2698 2.3320 2.3320 2.9207 2.9207 3.1583 3.1583 3.2694 3.2694 3.4765 3.4765 3.6771 3.6771 3.8196 3.8196 3.8982 3.8982 4.7521 4.7521 4.7765 4.7765 6.4936 6.4936 6.6016 6.6016 6.7223 6.7223 6.8075 6.8075 7.9295 7.9295 8.0131 8.0131 8.1958 8.1958 8.3856 8.3856 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8652 0.8652 0.5154 0.5154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.4618 ( 7724 PWs) bands (ev): -77.2844 -77.2844 -77.2843 -77.2843 -47.1801 -47.1801 -47.1800 -47.1800 -36.3789 -36.3789 -36.3788 -36.3788 -36.1619 -36.1619 -36.1616 -36.1616 -13.9830 -13.9830 -13.8631 -13.8631 -13.7553 -13.7553 -13.5323 -13.5323 -13.4285 -13.4285 -13.3390 -13.3390 -11.7589 -11.7589 -11.7453 -11.7453 -2.4842 -2.4842 -1.7461 -1.7461 -1.6255 -1.6255 -1.5426 -1.5426 -1.4093 -1.4093 -1.3096 -1.3096 -0.5303 -0.5303 -0.2176 -0.2176 -0.0857 -0.0857 0.0109 0.0109 0.2873 0.2873 0.4351 0.4351 0.9710 0.9710 1.0769 1.0769 1.3322 1.3322 1.6786 1.6786 1.8882 1.8882 1.9982 1.9982 2.2561 2.2561 2.4026 2.4026 3.0895 3.0895 3.1654 3.1654 3.3181 3.3181 3.3871 3.3871 3.7275 3.7275 3.7778 3.7778 3.9363 3.9363 4.7672 4.7672 4.7999 4.7999 6.4490 6.4490 6.5883 6.5883 6.6804 6.6804 6.7751 6.7751 7.9871 7.9871 8.0818 8.0818 8.2554 8.2554 8.4483 8.4483 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6782 0.6782 0.1600 0.1600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2309 0.2309 ( 7724 PWs) bands (ev): -77.2844 -77.2844 -77.2843 -77.2843 -47.1802 -47.1802 -47.1798 -47.1798 -36.3794 -36.3794 -36.3782 -36.3782 -36.1625 -36.1625 -36.1609 -36.1609 -14.2380 -14.2380 -13.8377 -13.8377 -13.6049 -13.6049 -13.5192 -13.5192 -13.3896 -13.3896 -13.3094 -13.3094 -11.7757 -11.7757 -11.7168 -11.7168 -2.4505 -2.4505 -1.6862 -1.6862 -1.5670 -1.5670 -1.2869 -1.2869 -1.2450 -1.2450 -1.1204 -1.1204 -0.5992 -0.5992 -0.5031 -0.5031 -0.3124 -0.3124 -0.0087 -0.0087 0.2666 0.2666 0.4798 0.4798 0.7468 0.7468 1.0576 1.0576 1.3017 1.3017 1.5779 1.5779 1.8715 1.8715 2.0225 2.0225 2.1076 2.1076 2.6791 2.6791 3.0065 3.0065 3.1161 3.1161 3.2718 3.2718 3.4332 3.4332 3.5838 3.5838 3.8067 3.8067 3.8727 3.8727 4.7672 4.7672 4.7880 4.7880 6.4681 6.4681 6.5952 6.5952 6.7556 6.7556 6.8604 6.8604 7.7509 7.7509 8.0168 8.0168 8.5264 8.5264 8.6899 8.6899 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6787 0.6787 0.3141 0.3141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4619 0.2309 ( 7709 PWs) bands (ev): -77.2843 -77.2843 -77.2843 -77.2843 -47.1801 -47.1801 -47.1799 -47.1799 -36.3791 -36.3791 -36.3785 -36.3785 -36.1621 -36.1621 -36.1613 -36.1613 -14.0804 -14.0804 -13.8473 -13.8473 -13.6762 -13.6762 -13.5617 -13.5617 -13.3868 -13.3868 -13.3489 -13.3489 -11.7660 -11.7660 -11.7370 -11.7370 -2.5042 -2.5042 -1.6914 -1.6914 -1.6049 -1.6049 -1.4351 -1.4351 -1.3821 -1.3821 -1.2170 -1.2170 -0.6462 -0.6462 -0.3217 -0.3217 -0.1887 -0.1887 0.0843 0.0843 0.4223 0.4223 0.5837 0.5837 0.7204 0.7204 0.9924 0.9924 1.3705 1.3705 1.7249 1.7249 1.8938 1.8938 2.0671 2.0671 2.1647 2.1647 2.4145 2.4145 2.8292 2.8292 3.2062 3.2062 3.3185 3.3185 3.4621 3.4621 3.6374 3.6374 3.8371 3.8371 3.9279 3.9279 4.7674 4.7674 4.7983 4.7983 6.4363 6.4363 6.5752 6.5752 6.7418 6.7418 6.8543 6.8543 7.8416 7.8416 8.0656 8.0656 8.2087 8.2087 8.4149 8.4149 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6755 0.6755 0.1766 0.1766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3464 0.2309 ( 7709 PWs) bands (ev): -77.2844 -77.2844 -77.2843 -77.2843 -47.1801 -47.1801 -47.1799 -47.1799 -36.3791 -36.3791 -36.3785 -36.3785 -36.1622 -36.1622 -36.1612 -36.1612 -14.1228 -14.1228 -13.8198 -13.8198 -13.6895 -13.6895 -13.5374 -13.5374 -13.3989 -13.3989 -13.3319 -13.3319 -11.7690 -11.7690 -11.7324 -11.7324 -2.4810 -2.4810 -1.6973 -1.6973 -1.5887 -1.5887 -1.4612 -1.4612 -1.3395 -1.3395 -1.2681 -1.2681 -0.5361 -0.5361 -0.3504 -0.3504 -0.1617 -0.1617 -0.0326 -0.0326 0.4767 0.4767 0.5737 0.5737 0.6933 0.6933 1.0645 1.0645 1.3404 1.3404 1.6654 1.6654 1.8584 1.8584 2.0007 2.0007 2.0889 2.0889 2.5061 2.5061 2.9254 2.9254 3.2044 3.2044 3.3277 3.3277 3.4861 3.4861 3.6146 3.6146 3.8267 3.8267 3.9105 3.9105 4.7488 4.7488 4.7825 4.7825 6.4637 6.4637 6.6345 6.6345 6.7141 6.7141 6.7844 6.7844 7.8183 7.8183 8.0910 8.0910 8.2699 8.2699 8.4380 8.4380 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8905 0.8905 0.4073 0.4073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.5774 0.2309 ( 7720 PWs) bands (ev): -77.2844 -77.2844 -77.2843 -77.2843 -47.1801 -47.1801 -47.1800 -47.1800 -36.3790 -36.3790 -36.3787 -36.3787 -36.1619 -36.1619 -36.1615 -36.1615 -13.9862 -13.9862 -13.8713 -13.8713 -13.7536 -13.7536 -13.5287 -13.5287 -13.4253 -13.4253 -13.3360 -13.3360 -11.7601 -11.7601 -11.7471 -11.7471 -2.4981 -2.4981 -1.7293 -1.7293 -1.5869 -1.5869 -1.5433 -1.5433 -1.3976 -1.3976 -1.3254 -1.3254 -0.5378 -0.5378 -0.2159 -0.2159 -0.0993 -0.0993 0.0622 0.0622 0.4412 0.4412 0.5748 0.5748 0.8461 0.8461 0.9351 0.9351 1.2338 1.2338 1.8234 1.8234 1.8999 1.8999 2.0717 2.0717 2.1776 2.1776 2.3196 2.3196 2.8028 2.8028 3.2513 3.2513 3.3488 3.3488 3.4727 3.4727 3.7006 3.7006 3.8146 3.8146 3.9064 3.9064 4.7848 4.7848 4.7967 4.7967 6.4497 6.4497 6.6236 6.6236 6.7004 6.7004 6.7509 6.7509 7.9195 7.9195 7.9991 7.9991 8.1668 8.1668 8.4257 8.4257 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3672 0.3672 0.1939 0.1939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7774 ev ! total energy = -716.53931022 Ry Harris-Foulkes estimate = -716.53931022 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -364.37486725 Ry hartree contribution = 220.15933282 Ry xc contribution = -179.18448115 Ry ewald contribution = -393.13727174 Ry smearing contrib. (-TS) = -0.00202290 Ry convergence has been achieved in 17 iterations Writing output data file Re2NiO8.save init_run : 7.87s CPU 4.16s WALL ( 1 calls) electrons : 277.77s CPU 162.50s WALL ( 1 calls) Called by init_run: wfcinit : 6.44s CPU 3.35s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 228.00s CPU 135.68s WALL ( 17 calls) sum_band : 43.19s CPU 22.84s WALL ( 17 calls) v_of_rho : 0.25s CPU 0.13s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.24s CPU 0.13s WALL ( 18 calls) newd : 5.96s CPU 3.62s WALL ( 18 calls) mix_rho : 0.36s CPU 0.21s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.37s WALL ( 665 calls) cegterg : 221.08s CPU 132.03s WALL ( 323 calls) Called by sum_band: sum_band:bec : 4.77s CPU 2.42s WALL ( 323 calls) addusdens : 3.00s CPU 1.96s WALL ( 17 calls) Called by *egterg: h_psi : 149.01s CPU 81.66s WALL ( 1444 calls) s_psi : 10.66s CPU 5.97s WALL ( 1444 calls) g_psi : 0.24s CPU 0.15s WALL ( 1102 calls) cdiaghg : 40.32s CPU 30.32s WALL ( 1425 calls) cegterg:over : 8.54s CPU 5.68s WALL ( 1102 calls) cegterg:upda : 7.40s CPU 4.80s WALL ( 1102 calls) cegterg:last : 1.76s CPU 1.54s WALL ( 323 calls) cdiaghg:chol : 2.37s CPU 1.82s WALL ( 1425 calls) cdiaghg:inve : 1.66s CPU 1.29s WALL ( 1425 calls) cdiaghg:para : 2.93s CPU 2.29s WALL ( 2850 calls) Called by h_psi: h_psi:vloc : 125.66s CPU 68.54s WALL ( 1444 calls) h_psi:vnl : 22.94s CPU 12.87s WALL ( 1444 calls) add_vuspsi : 12.46s CPU 6.93s WALL ( 1444 calls) General routines calbec : 15.14s CPU 8.29s WALL ( 1767 calls) fft : 0.86s CPU 0.44s WALL ( 542 calls) ffts : 0.10s CPU 0.06s WALL ( 140 calls) fftw : 145.16s CPU 78.36s WALL ( 424856 calls) interpolate : 0.32s CPU 0.18s WALL ( 140 calls) Parallel routines fft_scatter : 57.05s CPU 31.41s WALL ( 425538 calls) PWSCF : 4m50.68s CPU 2m53.03s WALL This run was terminated on: 18:10: 1 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=