Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:25: 0 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 88 38 10 5350 1514 222 Max 89 39 11 5357 1543 229 Sum 6393 2769 777 385451 110003 16279 bravais-lattice index = 14 lattice parameter (alat) = 12.1547 a.u. unit-cell volume = 1795.7034 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 156.00 number of Kohn-Sham states= 188 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 12.154718 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 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 1283 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Se 6.00 78.96000 Se( 1.00) Bi 15.00 208.98040 Bi( 1.00) Pd 18.00 106.42000 Pd( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 385451 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 110003 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.15 Mb ( 400, 188) NL pseudopotentials 1.00 Mb ( 200, 328) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5357) G-vector shells 0.01 Mb ( 1232) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.59 Mb ( 400, 752) Each subspace H/S matrix 0.24 Mb ( 125, 125) Each matrix 1.88 Mb ( 328, 2, 188) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 155.99474, renormalised to 156.00000 Starting wfc are 184 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 8.1 secs per-process dynamical memory: 11.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 22.3 secs total energy = -1739.24932301 Ry Harris-Foulkes estimate = -1741.20991450 Ry estimated scf accuracy < 2.34563867 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 3.2 total cpu time spent up to now is 38.2 secs total energy = -1737.14591594 Ry Harris-Foulkes estimate = -1743.51528300 Ry estimated scf accuracy < 21.69051622 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 2.4 total cpu time spent up to now is 53.0 secs total energy = -1740.64755487 Ry Harris-Foulkes estimate = -1740.74022197 Ry estimated scf accuracy < 0.36792453 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 2.3 total cpu time spent up to now is 65.3 secs total energy = -1740.64587337 Ry Harris-Foulkes estimate = -1740.68216656 Ry estimated scf accuracy < 0.10291724 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-05, avg # of iterations = 2.4 total cpu time spent up to now is 78.1 secs total energy = -1740.66284988 Ry Harris-Foulkes estimate = -1740.66289834 Ry estimated scf accuracy < 0.00033042 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-07, avg # of iterations = 5.1 total cpu time spent up to now is 99.7 secs total energy = -1740.66300839 Ry Harris-Foulkes estimate = -1740.66309082 Ry estimated scf accuracy < 0.00018523 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 112.4 secs total energy = -1740.66304616 Ry Harris-Foulkes estimate = -1740.66304882 Ry estimated scf accuracy < 0.00000893 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-09, avg # of iterations = 2.0 total cpu time spent up to now is 124.8 secs total energy = -1740.66304705 Ry Harris-Foulkes estimate = -1740.66304729 Ry estimated scf accuracy < 0.00000058 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 137.8 secs total energy = -1740.66304721 Ry Harris-Foulkes estimate = -1740.66304724 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-11, avg # of iterations = 2.0 total cpu time spent up to now is 150.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13613 PWs) bands (ev): -72.2355 -72.2355 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -41.0697 -41.0697 -41.0695 -41.0695 -41.0695 -41.0695 -41.0694 -41.0694 -36.6254 -36.6254 -36.6254 -36.6254 -36.6250 -36.6250 -36.6250 -36.6250 -36.5881 -36.5881 -36.5878 -36.5878 -36.5876 -36.5876 -36.5876 -36.5876 -11.9311 -11.9311 -11.9285 -11.9285 -11.9285 -11.9285 -11.9254 -11.9254 -11.8752 -11.8752 -11.8752 -11.8752 -11.8684 -11.8684 -11.8684 -11.8684 -8.9818 -8.9818 -8.9756 -8.9756 -8.9703 -8.9703 -8.9703 -8.9703 -8.9365 -8.9365 -8.9365 -8.9365 -8.9120 -8.9120 -8.9120 -8.9120 -8.9104 -8.9104 -8.8896 -8.8896 -8.8829 -8.8829 -8.8829 -8.8829 -1.9314 -1.9314 -0.8236 -0.8236 -0.8236 -0.8236 -0.8171 -0.8171 1.8513 1.8513 1.8636 1.8636 1.8636 1.8636 2.2963 2.2963 6.9225 6.9225 6.9252 6.9252 6.9252 6.9252 7.7203 7.7203 7.8699 7.8699 7.8699 7.8699 7.9735 7.9735 8.0913 8.0913 8.0913 8.0913 8.1770 8.1770 8.1770 8.1770 8.4903 8.4903 8.7649 8.7649 8.7649 8.7649 9.2324 9.2324 9.2324 9.2324 9.2905 9.2905 9.3885 9.3885 9.4558 9.4558 9.4558 9.4558 9.4786 9.4786 9.4786 9.4786 9.6596 9.6596 9.6596 9.6596 9.7010 9.7010 10.0079 10.0079 10.0774 10.0774 10.1469 10.1469 10.1469 10.1469 10.8812 10.8812 11.3103 11.3103 11.3103 11.3103 11.6877 11.6877 11.6877 11.6877 11.7659 11.7659 13.7135 13.7135 14.3881 14.3881 14.3881 14.3881 14.6658 14.6658 15.0850 15.0850 15.7048 15.7048 15.7048 15.7048 16.4804 16.4804 16.4804 16.4804 17.4752 17.4752 18.5602 18.5602 18.7440 18.7440 18.7440 18.7440 19.2606 19.2607 19.2652 19.2652 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 13694 PWs) bands (ev): -72.2355 -72.2355 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -41.0697 -41.0697 -41.0695 -41.0695 -41.0695 -41.0695 -41.0694 -41.0694 -36.6254 -36.6254 -36.6254 -36.6254 -36.6251 -36.6250 -36.6250 -36.6250 -36.5880 -36.5880 -36.5878 -36.5878 -36.5877 -36.5877 -36.5876 -36.5876 -11.9314 -11.9305 -11.9301 -11.9290 -11.9289 -11.9272 -11.9270 -11.9249 -11.8752 -11.8751 -11.8750 -11.8748 -11.8711 -11.8709 -11.8670 -11.8668 -8.9848 -8.9805 -8.9777 -8.9732 -8.9729 -8.9718 -8.9703 -8.9691 -8.9384 -8.9377 -8.9327 -8.9322 -8.9184 -8.9171 -8.9109 -8.9093 -8.9084 -8.9065 -8.8927 -8.8907 -8.8883 -8.8840 -8.8808 -8.8790 -1.7868 -1.7868 -1.0217 -1.0198 -0.7917 -0.7908 -0.7649 -0.7611 1.6475 1.6566 1.8753 1.8794 2.0399 2.0498 2.1316 2.1372 6.8618 6.9046 6.9313 7.0721 7.1094 7.1149 7.3757 7.5052 7.6391 7.7029 7.7498 7.7825 7.9000 7.9346 7.9558 7.9936 8.0434 8.0991 8.1037 8.1198 8.2149 8.2443 8.3383 8.4353 8.6496 8.8516 8.9625 9.0944 9.1652 9.1839 9.2148 9.2681 9.2807 9.3764 9.3771 9.3807 9.4169 9.4318 9.4581 9.5065 9.5614 9.5874 9.6296 9.7120 9.7219 9.7239 9.7912 9.8086 9.8334 9.8604 9.9283 9.9604 10.0534 10.0834 10.3442 10.3727 10.5052 10.5247 10.7980 10.9535 11.0112 11.1061 11.4610 11.5278 11.7783 11.7840 11.9699 12.0709 12.3028 12.3721 13.7019 13.7916 13.9837 14.1543 14.3466 14.3797 14.6048 14.6179 14.8335 14.8437 15.0857 15.1113 15.6762 15.6878 15.8357 15.8588 16.2839 16.3569 18.0305 18.1335 18.1921 18.1989 18.2490 18.3306 18.4136 18.4564 19.0137 19.0772 19.1337 19.2651 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 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 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 0.0000-0.5000 ( 13758 PWs) bands (ev): -72.2355 -72.2355 -72.2355 -72.2355 -72.2354 -72.2354 -72.2354 -72.2354 -41.0696 -41.0696 -41.0696 -41.0696 -41.0695 -41.0695 -41.0694 -41.0694 -36.6253 -36.6253 -36.6253 -36.6253 -36.6251 -36.6251 -36.6251 -36.6251 -36.5879 -36.5879 -36.5879 -36.5879 -36.5877 -36.5877 -36.5877 -36.5877 -11.9311 -11.9311 -11.9298 -11.9298 -11.9286 -11.9286 -11.9258 -11.9258 -11.8746 -11.8746 -11.8738 -11.8738 -11.8736 -11.8736 -11.8666 -11.8666 -8.9843 -8.9843 -8.9747 -8.9747 -8.9733 -8.9733 -8.9698 -8.9698 -8.9380 -8.9380 -8.9259 -8.9259 -8.9251 -8.9251 -8.9101 -8.9101 -8.9005 -8.9005 -8.8994 -8.8994 -8.8862 -8.8862 -8.8787 -8.8787 -1.4166 -1.4166 -1.4162 -1.4162 -0.7509 -0.7509 -0.7486 -0.7486 1.7072 1.7072 1.7169 1.7169 2.0622 2.0622 2.0733 2.0733 6.7959 6.7959 6.8696 6.8696 7.2405 7.2405 7.2593 7.2593 7.5164 7.5164 7.5708 7.5708 8.0287 8.0287 8.0606 8.0606 8.1227 8.1227 8.1572 8.1572 8.5773 8.5773 8.5906 8.5906 8.7657 8.7657 8.7684 8.7684 8.9585 8.9585 8.9953 8.9953 9.3016 9.3016 9.3911 9.3911 9.4667 9.4667 9.5114 9.5114 9.5872 9.5872 9.6155 9.6155 9.7970 9.7970 9.8070 9.8070 10.2129 10.2129 10.2385 10.2385 10.3479 10.3479 10.3551 10.3551 10.7266 10.7266 10.9523 10.9523 11.0622 11.0622 11.1031 11.1031 12.2786 12.2786 12.2944 12.2944 13.1584 13.1584 13.2550 13.2550 13.8603 13.8603 13.9745 13.9745 14.8151 14.8151 14.8271 14.8271 15.1397 15.1397 15.1973 15.1973 15.7795 15.7795 15.8628 15.8628 17.4439 17.4439 17.4783 17.4783 18.2708 18.2708 18.2952 18.2952 18.9440 18.9440 19.0473 19.0473 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 13759 PWs) bands (ev): -72.2355 -72.2355 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -41.0697 -41.0696 -41.0696 -41.0695 -41.0695 -41.0695 -41.0694 -41.0694 -36.6254 -36.6254 -36.6253 -36.6253 -36.6251 -36.6251 -36.6250 -36.6250 -36.5880 -36.5880 -36.5878 -36.5878 -36.5877 -36.5877 -36.5877 -36.5876 -11.9317 -11.9307 -11.9303 -11.9298 -11.9279 -11.9277 -11.9273 -11.9252 -11.8758 -11.8756 -11.8743 -11.8741 -11.8716 -11.8715 -11.8672 -11.8671 -8.9852 -8.9819 -8.9773 -8.9762 -8.9737 -8.9707 -8.9698 -8.9695 -8.9376 -8.9368 -8.9307 -8.9304 -8.9200 -8.9199 -8.9119 -8.9106 -8.9067 -8.9034 -8.8945 -8.8915 -8.8885 -8.8849 -8.8813 -8.8790 -1.6513 -1.6511 -1.0217 -1.0191 -0.8735 -0.8703 -0.7608 -0.7580 1.5487 1.5560 1.8310 1.8387 2.0132 2.0207 2.0808 2.0891 6.8093 6.9136 6.9466 7.0472 7.1249 7.2090 7.4461 7.5159 7.5199 7.5686 7.6008 7.6620 7.7836 7.8210 7.9238 7.9642 8.0747 8.1658 8.1900 8.2482 8.2885 8.3157 8.5169 8.5904 8.6077 8.7394 8.8251 8.9038 9.0138 9.0700 9.2036 9.2878 9.3182 9.3605 9.3952 9.4018 9.4449 9.4865 9.5155 9.5315 9.6166 9.6212 9.6760 9.6850 9.7257 9.8021 9.8170 9.8321 10.0062 10.0880 10.1184 10.1618 10.2560 10.4010 10.4332 10.5000 10.5658 10.6554 10.7983 10.9268 10.9983 11.1184 11.4967 11.5590 11.9873 12.0716 12.1101 12.2973 12.6236 12.7764 13.4474 13.5220 13.7937 13.8674 13.9698 14.2292 14.3609 14.5234 14.6548 14.8636 15.0028 15.1758 15.2166 15.4076 15.6090 15.8768 16.3179 16.3594 17.8089 17.8312 17.9465 18.0581 18.2016 18.3213 18.3302 18.3826 18.8421 18.9050 19.2310 19.2440 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 13732 PWs) bands (ev): -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -41.0696 -41.0696 -41.0696 -41.0696 -41.0695 -41.0695 -41.0694 -41.0694 -36.6253 -36.6253 -36.6253 -36.6253 -36.6251 -36.6251 -36.6251 -36.6251 -36.5879 -36.5879 -36.5879 -36.5879 -36.5877 -36.5877 -36.5877 -36.5877 -11.9312 -11.9312 -11.9299 -11.9299 -11.9280 -11.9280 -11.9259 -11.9259 -11.8754 -11.8754 -11.8742 -11.8742 -11.8716 -11.8716 -11.8672 -11.8672 -8.9841 -8.9841 -8.9780 -8.9780 -8.9715 -8.9715 -8.9695 -8.9695 -8.9361 -8.9361 -8.9275 -8.9275 -8.9228 -8.9228 -8.9123 -8.9123 -8.9006 -8.9006 -8.8967 -8.8967 -8.8864 -8.8864 -8.8800 -8.8800 -1.3148 -1.3148 -1.3132 -1.3132 -0.8112 -0.8112 -0.8092 -0.8092 1.5987 1.5987 1.6062 1.6062 2.0349 2.0349 2.0419 2.0419 6.9194 6.9194 7.0904 7.0904 7.1703 7.1703 7.2358 7.2358 7.2817 7.2817 7.4576 7.4576 7.8440 7.8440 7.9060 7.9060 8.3044 8.3044 8.3810 8.3810 8.5175 8.5175 8.6210 8.6210 8.7975 8.7975 8.8356 8.8356 8.9864 8.9864 9.0480 9.0480 9.3515 9.3515 9.3981 9.3981 9.4702 9.4702 9.5823 9.5823 9.6370 9.6370 9.6770 9.6770 9.7895 9.7895 9.8403 9.8403 10.1456 10.1456 10.2697 10.2697 10.3657 10.3657 10.5327 10.5327 10.8856 10.8856 10.9725 10.9725 11.3141 11.3141 11.5816 11.5816 12.2771 12.2771 12.3391 12.3391 12.8661 12.8661 12.9314 12.9314 13.6555 13.6555 13.8458 13.8458 14.2999 14.2999 14.5042 14.5042 15.0855 15.0855 15.5502 15.5502 15.7590 15.7590 16.2054 16.2054 17.6799 17.6799 17.8157 17.8157 18.0377 18.0377 18.1906 18.1906 18.7059 18.7059 18.7639 18.7639 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 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 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 = 0.0000-0.5000-0.5000 ( 13780 PWs) bands (ev): -72.2355 -72.2355 -72.2355 -72.2355 -72.2354 -72.2354 -72.2354 -72.2354 -41.0696 -41.0696 -41.0696 -41.0696 -41.0695 -41.0695 -41.0695 -41.0695 -36.6253 -36.6253 -36.6253 -36.6253 -36.6251 -36.6251 -36.6251 -36.6251 -36.5879 -36.5879 -36.5879 -36.5879 -36.5877 -36.5877 -36.5877 -36.5877 -11.9310 -11.9310 -11.9310 -11.9310 -11.9269 -11.9269 -11.9269 -11.9269 -11.8753 -11.8753 -11.8753 -11.8753 -11.8691 -11.8691 -11.8691 -11.8691 -8.9822 -8.9822 -8.9822 -8.9822 -8.9702 -8.9702 -8.9702 -8.9702 -8.9321 -8.9321 -8.9321 -8.9321 -8.9174 -8.9174 -8.9174 -8.9174 -8.8981 -8.8981 -8.8981 -8.8981 -8.8838 -8.8838 -8.8838 -8.8838 -1.1470 -1.1470 -1.1470 -1.1470 -0.9361 -0.9361 -0.9361 -0.9361 1.4848 1.4848 1.4848 1.4848 2.0298 2.0298 2.0298 2.0298 6.8805 6.8805 6.8805 6.8805 7.0788 7.0788 7.0788 7.0788 7.5773 7.5773 7.5773 7.5773 7.7242 7.7242 7.7242 7.7242 8.5399 8.5399 8.5399 8.5399 8.7129 8.7129 8.7129 8.7129 9.0398 9.0398 9.0398 9.0398 9.1064 9.1064 9.1064 9.1064 9.3115 9.3115 9.3115 9.3115 9.3999 9.3999 9.3999 9.3999 9.7385 9.7385 9.7385 9.7385 9.8906 9.8906 9.8906 9.8906 10.0838 10.0838 10.0838 10.0838 10.2309 10.2309 10.2309 10.2309 11.2112 11.2112 11.2112 11.2112 11.4374 11.4374 11.4374 11.4374 12.7044 12.7044 12.7044 12.7044 12.8544 12.8544 12.8544 12.8544 13.5084 13.5084 13.5084 13.5084 14.0944 14.0944 14.0944 14.0944 15.1980 15.1980 15.1980 15.1980 15.9592 15.9592 15.9592 15.9592 17.8203 17.8203 17.8203 17.8203 18.0358 18.0358 18.0358 18.0358 18.9560 18.9560 18.9560 18.9560 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 13727 PWs) bands (ev): -72.2355 -72.2355 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -41.0696 -41.0696 -41.0696 -41.0695 -41.0695 -41.0695 -41.0694 -41.0694 -36.6254 -36.6254 -36.6253 -36.6253 -36.6252 -36.6251 -36.6250 -36.6250 -36.5880 -36.5880 -36.5878 -36.5878 -36.5877 -36.5877 -36.5877 -36.5876 -11.9316 -11.9310 -11.9298 -11.9294 -11.9284 -11.9281 -11.9267 -11.9251 -11.8764 -11.8759 -11.8733 -11.8727 -11.8719 -11.8719 -11.8674 -11.8672 -8.9852 -8.9823 -8.9779 -8.9767 -8.9748 -8.9736 -8.9685 -8.9672 -8.9372 -8.9329 -8.9307 -8.9280 -8.9229 -8.9194 -8.9137 -8.9119 -8.9051 -8.9011 -8.8951 -8.8900 -8.8890 -8.8863 -8.8822 -8.8792 -1.5256 -1.5255 -0.9998 -0.9964 -0.8986 -0.8957 -0.7941 -0.7923 1.4773 1.4828 1.7505 1.7549 1.9758 1.9830 1.9908 1.9912 6.8366 6.8574 6.9049 7.0236 7.0351 7.1897 7.4100 7.4317 7.4404 7.6023 7.6566 7.6996 7.8424 7.8642 7.9369 7.9848 7.9915 7.9992 8.2414 8.2772 8.2972 8.3211 8.6538 8.6542 8.9447 8.9487 8.9635 8.9898 9.2255 9.2346 9.2678 9.3098 9.3582 9.3605 9.4274 9.4760 9.5076 9.5265 9.5563 9.5598 9.5948 9.6427 9.6705 9.7116 9.7118 9.7984 9.8327 9.8347 10.0595 10.0617 10.0868 10.2354 10.2557 10.3370 10.3746 10.4706 10.5611 10.5628 10.9097 10.9782 11.1454 11.2148 11.3286 11.3539 11.9486 12.0555 12.4739 12.5143 12.9712 13.1238 13.3146 13.3975 13.4394 13.5711 14.0355 14.2365 14.4083 14.5213 14.5705 14.6508 14.7361 15.0290 15.1314 15.1916 15.6687 15.7131 16.2185 16.3068 17.4608 17.4872 17.8376 17.9735 17.9987 18.0460 18.1153 18.2881 18.9266 18.9474 19.0638 19.1899 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1177 0.0068 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 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 = 0.2500 0.2500-0.5000 ( 13732 PWs) bands (ev): -72.2355 -72.2355 -72.2355 -72.2355 -72.2354 -72.2354 -72.2354 -72.2354 -41.0696 -41.0696 -41.0696 -41.0696 -41.0695 -41.0695 -41.0695 -41.0695 -36.6254 -36.6254 -36.6253 -36.6253 -36.6252 -36.6252 -36.6250 -36.6250 -36.5880 -36.5880 -36.5878 -36.5878 -36.5877 -36.5877 -36.5877 -36.5877 -11.9312 -11.9312 -11.9298 -11.9298 -11.9284 -11.9284 -11.9258 -11.9258 -11.8763 -11.8763 -11.8728 -11.8728 -11.8716 -11.8716 -11.8677 -11.8677 -8.9840 -8.9840 -8.9787 -8.9787 -8.9748 -8.9748 -8.9671 -8.9671 -8.9341 -8.9341 -8.9254 -8.9254 -8.9242 -8.9242 -8.9143 -8.9143 -8.9008 -8.9008 -8.8941 -8.8941 -8.8874 -8.8874 -8.8813 -8.8813 -1.2244 -1.2244 -1.2229 -1.2229 -0.8411 -0.8411 -0.8391 -0.8391 1.5219 1.5219 1.5267 1.5267 1.9387 1.9387 1.9439 1.9439 6.7701 6.7701 6.9048 6.9048 7.1629 7.1629 7.2527 7.2527 7.4616 7.4616 7.5480 7.5480 7.8803 7.8803 7.9238 7.9238 8.3287 8.3287 8.4131 8.4131 8.6810 8.6810 8.7700 8.7700 8.8795 8.8795 9.0237 9.0237 9.1583 9.1583 9.2152 9.2152 9.3731 9.3731 9.4407 9.4407 9.5159 9.5159 9.5747 9.5747 9.6556 9.6556 9.7187 9.7187 9.8182 9.8182 9.8739 9.8739 10.0998 10.0998 10.1623 10.1623 10.4028 10.4028 10.4841 10.4841 10.7634 10.7634 10.8083 10.8083 11.2369 11.2369 11.4518 11.4518 12.2361 12.2361 12.2940 12.2940 12.9599 12.9599 13.0793 13.0793 13.4936 13.4936 13.9542 13.9542 14.3556 14.3556 14.6524 14.6524 15.0654 15.0654 15.2328 15.2328 15.6153 15.6153 15.9917 15.9917 17.5237 17.5237 17.6034 17.6034 17.9772 17.9772 18.0968 18.0968 18.6583 18.6583 18.7053 18.7053 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 13724 PWs) bands (ev): -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -41.0696 -41.0696 -41.0695 -41.0695 -41.0695 -41.0695 -41.0695 -41.0695 -36.6253 -36.6253 -36.6253 -36.6253 -36.6253 -36.6253 -36.6249 -36.6249 -36.5880 -36.5880 -36.5878 -36.5878 -36.5877 -36.5877 -36.5877 -36.5877 -11.9309 -11.9309 -11.9303 -11.9303 -11.9284 -11.9284 -11.9256 -11.9256 -11.8767 -11.8767 -11.8727 -11.8727 -11.8699 -11.8699 -11.8690 -11.8690 -8.9828 -8.9828 -8.9811 -8.9811 -8.9758 -8.9758 -8.9660 -8.9660 -8.9294 -8.9294 -8.9293 -8.9293 -8.9193 -8.9193 -8.9192 -8.9192 -8.8999 -8.8999 -8.8931 -8.8931 -8.8860 -8.8860 -8.8842 -8.8842 -1.0807 -1.0807 -1.0799 -1.0799 -0.9237 -0.9237 -0.9225 -0.9225 1.4548 1.4548 1.4563 1.4563 1.8385 1.8385 1.8386 1.8386 6.8555 6.8555 6.8927 6.8927 7.0033 7.0033 7.0048 7.0048 7.6775 7.6775 7.6857 7.6857 7.7884 7.7884 7.8043 7.8043 8.5995 8.5995 8.6572 8.6572 8.6863 8.6863 8.7451 8.7451 9.1823 9.1823 9.2215 9.2215 9.2279 9.2279 9.2847 9.2847 9.4332 9.4332 9.4814 9.4814 9.4990 9.4990 9.5191 9.5191 9.6385 9.6385 9.6905 9.6905 9.8267 9.8267 9.8284 9.8284 10.1333 10.1333 10.1429 10.1429 10.2905 10.2905 10.3260 10.3260 11.1362 11.1362 11.2158 11.2158 11.2645 11.2645 11.3335 11.3335 12.1053 12.1053 12.2403 12.2403 12.4307 12.4307 12.5509 12.5509 13.8170 13.8170 14.0826 14.0826 14.0963 14.0963 14.5053 14.5053 15.1007 15.1007 15.4509 15.4509 15.6653 15.6653 15.7502 15.7502 17.5143 17.5143 17.5374 17.5374 17.8981 17.8981 18.0166 18.0166 18.8235 18.8235 18.8642 18.8642 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7610 0.7610 0.0005 0.0005 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 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 =-0.5000-0.5000-0.5000 ( 13776 PWs) bands (ev): -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -41.0696 -41.0696 -41.0695 -41.0695 -41.0695 -41.0695 -41.0695 -41.0695 -36.6253 -36.6253 -36.6253 -36.6253 -36.6253 -36.6253 -36.6248 -36.6248 -36.5880 -36.5880 -36.5877 -36.5877 -36.5877 -36.5877 -36.5877 -36.5877 -11.9302 -11.9302 -11.9302 -11.9302 -11.9302 -11.9302 -11.9254 -11.9254 -11.8772 -11.8772 -11.8705 -11.8705 -11.8705 -11.8705 -11.8705 -11.8705 -8.9810 -8.9810 -8.9810 -8.9810 -8.9810 -8.9810 -8.9649 -8.9649 -8.9242 -8.9242 -8.9240 -8.9240 -8.9240 -8.9240 -8.9240 -8.9240 -8.9000 -8.9000 -8.8880 -8.8880 -8.8880 -8.8880 -8.8880 -8.8880 -0.9609 -0.9609 -0.9609 -0.9609 -0.9609 -0.9609 -0.9578 -0.9578 1.5365 1.5365 1.5391 1.5391 1.5391 1.5391 1.5391 1.5391 6.8550 6.8550 6.9201 6.9201 6.9201 6.9201 6.9201 6.9201 7.8388 7.8388 7.8388 7.8388 7.8388 7.8388 7.8922 7.8922 8.5852 8.5852 8.7627 8.7627 8.7627 8.7627 8.7627 8.7627 9.2460 9.2460 9.2460 9.2460 9.2460 9.2460 9.3538 9.3538 9.4275 9.4275 9.4691 9.4691 9.4691 9.4691 9.4691 9.4691 9.6281 9.6281 9.7189 9.7189 9.7189 9.7189 9.7189 9.7189 10.6739 10.6739 10.6739 10.6739 10.6739 10.6739 11.0812 11.0812 11.1505 11.1505 11.1505 11.1505 11.1505 11.1505 11.1559 11.1559 11.5472 11.5472 11.7946 11.7946 11.7946 11.7946 11.7946 11.7946 14.0606 14.0606 14.0606 14.0606 14.0606 14.0606 14.6628 14.6628 15.1338 15.1338 15.4537 15.4537 15.4537 15.4537 15.4537 15.4537 17.8217 17.8217 17.9749 17.9749 17.9749 17.9749 17.9749 17.9749 18.7757 18.7757 19.3137 19.3137 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 13732 PWs) bands (ev): -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -72.2354 -41.0696 -41.0696 -41.0696 -41.0696 -41.0695 -41.0695 -41.0694 -41.0694 -36.6254 -36.6254 -36.6252 -36.6252 -36.6252 -36.6252 -36.6250 -36.6250 -36.5879 -36.5879 -36.5878 -36.5878 -36.5878 -36.5878 -36.5876 -36.5876 -11.9312 -11.9312 -11.9300 -11.9300 -11.9279 -11.9279 -11.9259 -11.9259 -11.8754 -11.8754 -11.8741 -11.8741 -11.8717 -11.8717 -11.8671 -11.8671 -8.9840 -8.9840 -8.9780 -8.9780 -8.9716 -8.9716 -8.9695 -8.9695 -8.9361 -8.9361 -8.9273 -8.9273 -8.9230 -8.9230 -8.9123 -8.9123 -8.9005 -8.9005 -8.8967 -8.8967 -8.8864 -8.8864 -8.8800 -8.8800 -1.3146 -1.3146 -1.3139 -1.3139 -0.8105 -0.8105 -0.8083 -0.8083 1.5844 1.5844 1.5906 1.5906 2.0531 2.0531 2.0618 2.0618 6.7032 6.7032 6.8093 6.8093 7.2106 7.2106 7.3441 7.3441 7.5708 7.5708 7.6565 7.6565 7.8411 7.8411 7.9432 7.9432 8.3389 8.3389 8.4537 8.4537 8.5263 8.5263 8.6411 8.6411 8.7544 8.7544 8.8667 8.8667 8.9033 8.9033 8.9936 8.9936 9.2186 9.2186 9.2947 9.2947 9.4971 9.4971 9.5698 9.5698 9.6598 9.6598 9.7212 9.7212 9.8287 9.8287 9.8737 9.8737 10.1233 10.1233 10.2757 10.2757 10.4193 10.4193 10.5411 10.5411 10.6992 10.6992 10.8210 10.8210 11.2258 11.2258 11.4405 11.4405 12.3271 12.3271 12.3815 12.3815 13.1275 13.1275 13.2508 13.2508 13.6891 13.6891 14.0381 14.0381 14.3900 14.3900 14.5660 14.5660 15.0797 15.0797 15.2089 15.2089 15.3769 15.3769 15.9834 15.9834 17.6932 17.6932 17.8159 17.8159 18.1517 18.1517 18.2768 18.2768 18.6232 18.6232 18.7159 18.7159 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9916 0.9916 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 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 12.4465 ev ! total energy = -1740.66304722 Ry Harris-Foulkes estimate = -1740.66304723 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -778.39192525 Ry hartree contribution = 471.66963663 Ry xc contribution = -278.70258511 Ry ewald contribution = -1155.23800653 Ry smearing contrib. (-TS) = -0.00016696 Ry convergence has been achieved in 10 iterations Writing output data file BiPdSe.save init_run : 8.97s CPU 5.24s WALL ( 1 calls) electrons : 199.04s CPU 142.50s WALL ( 1 calls) Called by init_run: wfcinit : 6.89s CPU 4.01s WALL ( 1 calls) potinit : 0.31s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 148.40s CPU 115.17s WALL ( 10 calls) sum_band : 42.01s CPU 22.30s WALL ( 10 calls) v_of_rho : 0.66s CPU 0.34s WALL ( 11 calls) v_h : 0.06s CPU 0.03s WALL ( 11 calls) v_xc : 0.60s CPU 0.32s WALL ( 11 calls) newd : 7.61s CPU 4.48s WALL ( 11 calls) mix_rho : 0.52s CPU 0.28s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.16s WALL ( 231 calls) cegterg : 144.10s CPU 112.86s WALL ( 110 calls) Called by sum_band: sum_band:bec : 4.00s CPU 2.01s WALL ( 110 calls) addusdens : 3.57s CPU 2.31s WALL ( 10 calls) Called by *egterg: h_psi : 99.47s CPU 69.26s WALL ( 422 calls) s_psi : 7.11s CPU 5.95s WALL ( 422 calls) g_psi : 0.08s CPU 0.08s WALL ( 301 calls) cdiaghg : 28.40s CPU 27.78s WALL ( 411 calls) cegterg:over : 4.78s CPU 4.78s WALL ( 301 calls) cegterg:upda : 3.64s CPU 3.36s WALL ( 301 calls) cegterg:last : 1.43s CPU 1.41s WALL ( 110 calls) cdiaghg:chol : 1.21s CPU 1.22s WALL ( 411 calls) cdiaghg:inve : 0.94s CPU 1.00s WALL ( 411 calls) cdiaghg:para : 2.20s CPU 2.15s WALL ( 822 calls) Called by h_psi: h_psi:vloc : 85.62s CPU 58.78s WALL ( 422 calls) h_psi:vnl : 13.66s CPU 10.36s WALL ( 422 calls) add_vuspsi : 6.98s CPU 5.33s WALL ( 422 calls) General routines calbec : 11.07s CPU 7.27s WALL ( 532 calls) fft : 1.72s CPU 0.91s WALL ( 325 calls) ffts : 0.18s CPU 0.10s WALL ( 84 calls) fftw : 108.11s CPU 69.67s WALL ( 251524 calls) interpolate : 0.50s CPU 0.27s WALL ( 84 calls) Parallel routines fft_scatter : 77.30s CPU 51.99s WALL ( 251933 calls) PWSCF : 3m38.11s CPU 2m43.38s WALL This run was terminated on: 21:27:44 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=