Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:25:21 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 16 11 3 2866 1565 225 Max 17 12 4 2909 1601 255 Sum 1177 793 223 206987 113747 17329 bravais-lattice index = 14 lattice parameter (alat) = 7.9108 a.u. unit-cell volume = 2703.9827 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.910771 celldm(2)= 1.000000 celldm(3)= 6.306913 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 6.306913 ) 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 0.158556 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Ca 10.00 40.07800 Ca( 1.00) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.1534566 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.1534566 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.1534566 ) isym = 5 120 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 = 6 120 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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.1534566 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.1534566 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.1534566 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.0528521), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.0528521), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.0528521), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.0528521), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.0528521), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.0528521), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.0528521), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.0528521), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 206987 G-vectors FFT dimensions: ( 45, 45, 270) Smooth grid: 113747 G-vectors FFT dimensions: ( 36, 36, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 414, 122) NL pseudopotentials 1.93 Mb ( 207, 612) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2868) G-vector shells 0.01 Mb ( 1382) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.08 Mb ( 414, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 2.28 Mb ( 612, 2, 122) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 101.95398, renormalised to 102.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 11.8 secs per-process dynamical memory: 10.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.36E-04, avg # of iterations = 7.4 total cpu time spent up to now is 49.0 secs total energy = -549.66554843 Ry Harris-Foulkes estimate = -549.76697745 Ry estimated scf accuracy < 0.26265423 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 7.6 total cpu time spent up to now is 68.0 secs total energy = -549.52948374 Ry Harris-Foulkes estimate = -549.78642998 Ry estimated scf accuracy < 0.65826211 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 8.7 total cpu time spent up to now is 89.9 secs total energy = -549.51549555 Ry Harris-Foulkes estimate = -549.92182446 Ry estimated scf accuracy < 2.87170473 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 6.6 total cpu time spent up to now is 108.4 secs total energy = -549.71764137 Ry Harris-Foulkes estimate = -549.72507209 Ry estimated scf accuracy < 0.01665512 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 9.1 total cpu time spent up to now is 131.6 secs total energy = -549.71919004 Ry Harris-Foulkes estimate = -549.72921992 Ry estimated scf accuracy < 0.03512364 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 8.4 total cpu time spent up to now is 151.8 secs total energy = -549.72118220 Ry Harris-Foulkes estimate = -549.72959726 Ry estimated scf accuracy < 0.05258305 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 6.7 total cpu time spent up to now is 167.4 secs total energy = -549.72496881 Ry Harris-Foulkes estimate = -549.72508621 Ry estimated scf accuracy < 0.00060917 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-07, avg # of iterations = 8.0 total cpu time spent up to now is 188.8 secs total energy = -549.72525662 Ry Harris-Foulkes estimate = -549.72529625 Ry estimated scf accuracy < 0.00015734 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 2.9 total cpu time spent up to now is 201.2 secs total energy = -549.72526981 Ry Harris-Foulkes estimate = -549.72528115 Ry estimated scf accuracy < 0.00005386 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 3.2 total cpu time spent up to now is 213.4 secs total energy = -549.72527286 Ry Harris-Foulkes estimate = -549.72527518 Ry estimated scf accuracy < 0.00001167 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 5.1 total cpu time spent up to now is 229.2 secs total energy = -549.72527623 Ry Harris-Foulkes estimate = -549.72527637 Ry estimated scf accuracy < 0.00000034 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 4.4 total cpu time spent up to now is 248.2 secs total energy = -549.72527649 Ry Harris-Foulkes estimate = -549.72527650 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-11, avg # of iterations = 4.8 total cpu time spent up to now is 265.4 secs total energy = -549.72527650 Ry Harris-Foulkes estimate = -549.72527650 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 2.8 total cpu time spent up to now is 277.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14321 PWs) bands (ev): -33.9239 -33.9239 -33.9239 -33.9239 -33.8123 -33.8123 -33.8123 -33.8123 -33.8059 -33.8059 -33.8059 -33.8059 -15.1936 -15.1936 -15.1934 -15.1934 -15.0985 -15.0985 -15.0984 -15.0984 -15.0871 -15.0871 -15.0869 -15.0869 -14.8362 -14.8362 -14.8361 -14.8361 -14.7833 -14.7833 -14.7833 -14.7833 -14.7445 -14.7445 -14.7441 -14.7441 -14.7323 -14.7323 -14.7318 -14.7318 -14.6693 -14.6693 -14.6692 -14.6692 -14.6625 -14.6625 -14.6624 -14.6624 -2.8266 -2.8266 -2.7296 -2.7296 -2.6652 -2.6652 -2.4433 -2.4433 -2.3643 -2.3643 -2.2328 -2.2328 2.6101 2.6101 3.0928 3.0928 3.1329 3.1329 4.3243 4.3243 4.3997 4.3997 5.5108 5.5108 5.7528 5.7528 5.7751 5.7751 5.8205 5.8205 5.8437 5.8437 5.9018 5.9018 5.9245 5.9245 6.0533 6.0533 6.0781 6.0781 6.1965 6.1965 6.2219 6.2219 6.2896 6.2896 6.3166 6.3166 6.9645 6.9645 8.0922 8.0922 8.2498 8.2498 8.2504 8.2504 8.2593 8.2593 8.3657 8.3657 8.3931 8.3931 8.4056 8.4056 8.4161 8.4161 8.4359 8.4359 8.4458 8.4458 8.5137 8.5137 8.7902 8.7902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0529 ( 14322 PWs) bands (ev): -33.9239 -33.9239 -33.9239 -33.9239 -33.8123 -33.8123 -33.8123 -33.8123 -33.8059 -33.8059 -33.8059 -33.8059 -15.1935 -15.1935 -15.1934 -15.1934 -15.0984 -15.0984 -15.0984 -15.0984 -15.0871 -15.0871 -15.0869 -15.0869 -14.8362 -14.8362 -14.8361 -14.8361 -14.7833 -14.7833 -14.7833 -14.7833 -14.7444 -14.7444 -14.7442 -14.7442 -14.7322 -14.7322 -14.7318 -14.7318 -14.6693 -14.6693 -14.6692 -14.6692 -14.6625 -14.6625 -14.6624 -14.6624 -2.8124 -2.8124 -2.7720 -2.7720 -2.6039 -2.6039 -2.5108 -2.5108 -2.3094 -2.3094 -2.2534 -2.2534 2.6688 2.6688 2.8401 2.8401 3.4696 3.4696 3.8914 3.8914 4.8512 4.8512 5.2948 5.2948 5.7637 5.7637 5.7861 5.7861 5.7937 5.7937 5.8165 5.8165 5.9435 5.9435 5.9669 5.9669 6.0124 6.0124 6.0367 6.0367 6.2287 6.2287 6.2547 6.2547 6.2723 6.2723 6.2990 6.2990 7.1893 7.1893 7.6559 7.6559 8.2695 8.2695 8.2789 8.2789 8.3223 8.3223 8.3266 8.3266 8.3363 8.3363 8.3611 8.3611 8.5497 8.5497 8.5606 8.5606 8.5692 8.5692 8.6529 8.6530 8.7118 8.7201 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 0.7628 0.7628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 14283 PWs) bands (ev): -33.9231 -33.9231 -33.9231 -33.9231 -33.8115 -33.8115 -33.8115 -33.8115 -33.8051 -33.8051 -33.8051 -33.8051 -15.1965 -15.1965 -15.1963 -15.1963 -15.1007 -15.1006 -15.1006 -15.1005 -15.0899 -15.0898 -15.0898 -15.0898 -14.8382 -14.8382 -14.8380 -14.8379 -14.7906 -14.7906 -14.7906 -14.7906 -14.7470 -14.7469 -14.7466 -14.7464 -14.7348 -14.7348 -14.7344 -14.7344 -14.6768 -14.6768 -14.6768 -14.6768 -14.6700 -14.6700 -14.6699 -14.6699 -2.6144 -2.6144 -2.5259 -2.5259 -2.4610 -2.4609 -2.2598 -2.2597 -2.1821 -2.1820 -2.0642 -2.0641 2.8495 2.8496 3.2940 3.2940 3.3423 3.3424 4.2372 4.2373 4.5394 4.5405 4.5445 4.5464 4.6682 4.6686 4.7033 4.7038 4.8355 4.8380 4.8782 4.8808 4.9282 4.9283 5.5221 5.5221 5.5406 5.5406 5.6134 5.6138 5.6336 5.6337 5.6697 5.6697 5.7851 5.7851 5.8024 5.8024 7.1454 7.1457 7.7362 7.7364 7.8452 7.8453 8.0434 8.0435 8.1134 8.1135 8.2488 8.2490 8.5419 8.5421 8.6336 8.6342 8.8982 8.8984 8.9821 8.9822 9.0348 9.0350 9.0816 9.0819 9.1248 9.1251 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 0.9878 0.9875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.0529 ( 14304 PWs) bands (ev): -33.9231 -33.9231 -33.9231 -33.9231 -33.8115 -33.8115 -33.8115 -33.8115 -33.8051 -33.8051 -33.8051 -33.8051 -15.1965 -15.1965 -15.1963 -15.1963 -15.1007 -15.1007 -15.1006 -15.1005 -15.0899 -15.0899 -15.0898 -15.0898 -14.8382 -14.8382 -14.8380 -14.8380 -14.7907 -14.7907 -14.7906 -14.7906 -14.7469 -14.7468 -14.7467 -14.7465 -14.7348 -14.7347 -14.7345 -14.7345 -14.6769 -14.6768 -14.6768 -14.6768 -14.6700 -14.6700 -14.6700 -14.6700 -2.6012 -2.6012 -2.5639 -2.5639 -2.4056 -2.4056 -2.3204 -2.3203 -2.1334 -2.1333 -2.0828 -2.0827 2.9044 2.9044 3.0642 3.0642 3.6453 3.6453 4.0073 4.0074 4.5168 4.5169 4.5305 4.5305 4.6873 4.6873 4.7369 4.7369 4.8716 4.8718 4.9135 4.9135 5.0848 5.0854 5.4405 5.4410 5.5261 5.5261 5.5354 5.5354 5.6429 5.6430 5.6608 5.6608 5.7901 5.7901 5.7986 5.7986 7.2914 7.2917 7.5630 7.5632 7.9315 7.9316 8.0072 8.0074 8.1465 8.1466 8.2081 8.2082 8.5821 8.5822 8.6843 8.6846 8.7850 8.7853 8.9655 8.9658 9.0013 9.0013 9.0418 9.0421 9.0788 9.0791 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 0.0018 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 14267 PWs) bands (ev): -33.9215 -33.9215 -33.9215 -33.9215 -33.8099 -33.8099 -33.8099 -33.8099 -33.8034 -33.8034 -33.8034 -33.8034 -15.2037 -15.2037 -15.2034 -15.2034 -15.1064 -15.1064 -15.1062 -15.1062 -15.0968 -15.0968 -15.0967 -15.0967 -14.8440 -14.8440 -14.8436 -14.8436 -14.8050 -14.8050 -14.8049 -14.8049 -14.7532 -14.7529 -14.7528 -14.7525 -14.7417 -14.7416 -14.7413 -14.7412 -14.6921 -14.6921 -14.6921 -14.6921 -14.6852 -14.6852 -14.6852 -14.6852 -2.0095 -2.0094 -1.9461 -1.9461 -1.8789 -1.8789 -1.7372 -1.7372 -1.6647 -1.6646 -1.5840 -1.5840 2.6385 2.6385 2.6858 2.6858 2.7762 2.7762 2.9301 2.9306 2.9592 2.9598 3.0866 3.0867 3.5701 3.5703 4.0058 4.0063 4.0213 4.0219 5.0129 5.0135 5.0272 5.0283 5.0331 5.0331 5.0350 5.0353 5.1413 5.1413 5.1450 5.1450 5.2197 5.2198 5.2210 5.2210 5.7677 5.7680 6.9486 6.9489 7.0422 7.0428 7.1070 7.1076 7.1480 7.1482 7.4052 7.4055 7.4608 7.4608 8.0647 8.0649 8.2244 8.2245 8.2617 8.2620 8.7172 8.7174 9.0005 9.0007 9.0307 9.0309 9.6966 9.6970 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 0.9993 0.9992 0.9853 0.9850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.0529 ( 14255 PWs) bands (ev): -33.9215 -33.9215 -33.9215 -33.9215 -33.8099 -33.8099 -33.8099 -33.8099 -33.8034 -33.8034 -33.8034 -33.8034 -15.2037 -15.2037 -15.2034 -15.2034 -15.1064 -15.1064 -15.1062 -15.1062 -15.0968 -15.0968 -15.0967 -15.0967 -14.8440 -14.8440 -14.8436 -14.8436 -14.8050 -14.8050 -14.8049 -14.8049 -14.7531 -14.7528 -14.7528 -14.7526 -14.7416 -14.7415 -14.7414 -14.7413 -14.6921 -14.6921 -14.6921 -14.6921 -14.6852 -14.6852 -14.6852 -14.6852 -1.9994 -1.9993 -1.9715 -1.9715 -1.8409 -1.8408 -1.7786 -1.7786 -1.6328 -1.6327 -1.5972 -1.5972 2.6466 2.6466 2.6685 2.6685 2.8080 2.8080 2.8711 2.8711 3.0147 3.0148 3.0661 3.0662 3.6254 3.6255 3.7795 3.7796 4.3116 4.3116 4.6553 4.6554 5.0316 5.0316 5.0326 5.0326 5.1422 5.1422 5.1439 5.1439 5.2198 5.2198 5.2206 5.2206 5.3771 5.3773 5.6560 5.6562 6.9720 6.9722 7.0175 7.0179 7.1200 7.1202 7.1401 7.1402 7.4163 7.4164 7.4439 7.4440 8.0851 8.0853 8.1407 8.1409 8.4167 8.4169 8.6456 8.6458 8.9187 8.9188 9.1776 9.1777 9.4266 9.4269 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 0.9981 0.9981 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 14214 PWs) bands (ev): -33.9201 -33.9201 -33.9201 -33.9201 -33.8085 -33.8085 -33.8085 -33.8085 -33.8021 -33.8021 -33.8021 -33.8021 -15.2101 -15.2101 -15.2099 -15.2099 -15.1116 -15.1116 -15.1115 -15.1115 -15.1030 -15.1029 -15.1029 -15.1029 -14.8505 -14.8505 -14.8503 -14.8503 -14.8136 -14.8136 -14.8136 -14.8135 -14.7589 -14.7587 -14.7585 -14.7583 -14.7483 -14.7482 -14.7480 -14.7479 -14.7023 -14.7023 -14.7023 -14.7023 -14.6955 -14.6955 -14.6955 -14.6955 -1.1984 -1.1984 -1.1783 -1.1783 -1.1010 -1.1009 -1.0539 -1.0538 -1.0015 -1.0015 -0.9744 -0.9743 1.1938 1.1938 1.2588 1.2588 1.3683 1.3684 1.5614 1.5614 1.6095 1.6096 1.7490 1.7490 4.5265 4.5265 4.6965 4.6965 4.7083 4.7083 4.8162 4.8163 4.8364 4.8365 4.8458 4.8458 4.8562 4.8562 4.9248 4.9248 4.9422 4.9422 5.4473 5.4473 5.5787 5.5788 5.8340 5.8342 6.0585 6.0586 6.3205 6.3206 6.3908 6.3909 6.6086 6.6087 6.7809 6.7809 6.9424 6.9424 7.6459 7.6460 7.7143 7.7146 7.9219 7.9219 8.0193 8.0193 8.0272 8.0274 9.0154 9.0156 9.7856 9.7860 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 0.0000 0.0000 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 0.4949 0.0529 ( 14202 PWs) bands (ev): -33.9201 -33.9201 -33.9201 -33.9201 -33.8085 -33.8085 -33.8085 -33.8085 -33.8021 -33.8021 -33.8021 -33.8021 -15.2101 -15.2101 -15.2099 -15.2099 -15.1116 -15.1116 -15.1115 -15.1115 -15.1029 -15.1029 -15.1029 -15.1029 -14.8505 -14.8505 -14.8503 -14.8503 -14.8136 -14.8136 -14.8136 -14.8136 -14.7587 -14.7586 -14.7586 -14.7584 -14.7482 -14.7482 -14.7481 -14.7480 -14.7023 -14.7023 -14.7023 -14.7023 -14.6955 -14.6955 -14.6955 -14.6955 -1.1943 -1.1943 -1.1846 -1.1846 -1.0898 -1.0897 -1.0673 -1.0673 -0.9921 -0.9921 -0.9794 -0.9793 1.2048 1.2049 1.2345 1.2345 1.4107 1.4108 1.4917 1.4917 1.6710 1.6711 1.7280 1.7280 4.5654 4.5654 4.6762 4.6762 4.6994 4.6994 4.7054 4.7054 4.8236 4.8236 4.8380 4.8380 4.9299 4.9299 4.9384 4.9385 5.0543 5.0544 5.2782 5.2783 5.7118 5.7119 5.8148 5.8150 6.0748 6.0749 6.1749 6.1750 6.5219 6.5219 6.5941 6.5941 6.8264 6.8264 6.9149 6.9149 7.5903 7.5903 7.6649 7.6650 7.8472 7.8473 7.9631 7.9631 8.3830 8.3830 8.7925 8.7926 9.9433 9.9435 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 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 14289 PWs) bands (ev): -33.9219 -33.9219 -33.9219 -33.9219 -33.8103 -33.8103 -33.8103 -33.8103 -33.8039 -33.8039 -33.8039 -33.8039 -15.2016 -15.2016 -15.2013 -15.2012 -15.1047 -15.1047 -15.1045 -15.1044 -15.0948 -15.0948 -15.0946 -15.0946 -14.8419 -14.8418 -14.8414 -14.8414 -14.8019 -14.8018 -14.8018 -14.8017 -14.7510 -14.7508 -14.7507 -14.7505 -14.7393 -14.7392 -14.7388 -14.7388 -14.6887 -14.6887 -14.6884 -14.6884 -14.6817 -14.6817 -14.6815 -14.6815 -2.2046 -2.2046 -2.1328 -2.1327 -2.0664 -2.0663 -1.9047 -1.9047 -1.8302 -1.8302 -1.7373 -1.7372 3.2314 3.2316 3.2697 3.2698 3.2729 3.2732 3.3117 3.3118 3.5368 3.5370 3.6400 3.6404 3.6564 3.6568 3.8114 3.8117 3.8798 3.8806 4.7245 4.7249 4.7712 4.7712 4.7849 4.7850 4.9034 4.9034 4.9309 4.9318 4.9743 4.9764 4.9787 4.9798 5.0032 5.0032 5.7354 5.7356 7.4609 7.4611 7.5404 7.5405 7.6357 7.6357 7.6626 7.6627 8.3600 8.3601 8.4346 8.4347 8.5600 8.5601 8.5873 8.5873 8.8003 8.8003 9.0231 9.0233 9.0950 9.0954 9.1641 9.1643 9.2258 9.2261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474 0.0529 ( 14289 PWs) bands (ev): -33.9219 -33.9219 -33.9219 -33.9219 -33.8103 -33.8103 -33.8103 -33.8103 -33.8039 -33.8039 -33.8039 -33.8039 -15.2016 -15.2016 -15.2013 -15.2013 -15.1047 -15.1047 -15.1045 -15.1044 -15.0948 -15.0948 -15.0946 -15.0946 -14.8418 -14.8418 -14.8414 -14.8414 -14.8019 -14.8018 -14.8018 -14.8018 -14.7510 -14.7508 -14.7507 -14.7505 -14.7392 -14.7391 -14.7390 -14.7389 -14.6887 -14.6887 -14.6884 -14.6884 -14.6817 -14.6817 -14.6815 -14.6815 -2.1934 -2.1934 -2.1623 -2.1623 -2.0226 -2.0225 -1.9525 -1.9524 -1.7929 -1.7928 -1.7523 -1.7522 3.2389 3.2391 3.2567 3.2568 3.2916 3.2919 3.3132 3.3134 3.5457 3.5460 3.6116 3.6122 3.6531 3.6534 3.6859 3.6864 4.1310 4.1312 4.4694 4.4696 4.7722 4.7722 4.7763 4.7763 4.8974 4.8974 4.9010 4.9010 4.9800 4.9800 4.9836 4.9837 5.2931 5.2931 5.6034 5.6035 7.5223 7.5225 7.5658 7.5659 7.5936 7.5937 7.6441 7.6442 8.3257 8.3258 8.4005 8.4006 8.5540 8.5541 8.7022 8.7023 8.8267 8.8268 8.9799 8.9799 9.0445 9.0446 9.0775 9.0776 9.2488 9.2490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 14253 PWs) bands (ev): -33.9204 -33.9204 -33.9204 -33.9204 -33.8088 -33.8088 -33.8088 -33.8088 -33.8024 -33.8024 -33.8024 -33.8024 -15.2084 -15.2084 -15.2081 -15.2081 -15.1103 -15.1103 -15.1099 -15.1099 -15.1014 -15.1014 -15.1011 -15.1011 -14.8468 -14.8468 -14.8465 -14.8465 -14.8144 -14.8144 -14.8143 -14.8143 -14.7561 -14.7559 -14.7556 -14.7554 -14.7450 -14.7449 -14.7446 -14.7445 -14.7025 -14.7025 -14.7019 -14.7019 -14.6956 -14.6956 -14.6950 -14.6950 -1.4677 -1.4677 -1.4283 -1.4283 -1.3574 -1.3574 -1.2691 -1.2690 -1.2047 -1.2046 -1.1550 -1.1549 1.8500 1.8501 1.8884 1.8884 2.0015 2.0015 2.1219 2.1220 2.1590 2.1591 2.2457 2.2457 4.0281 4.0282 4.0449 4.0450 4.1395 4.1395 4.1587 4.1609 4.1765 4.1792 4.2493 4.2497 4.3100 4.3103 4.5821 4.5827 4.5929 4.5936 5.3879 5.3881 5.4227 5.4231 5.9396 5.9397 6.5409 6.5409 6.7920 6.7921 6.8615 6.8617 7.3801 7.3802 7.7345 7.7349 7.9512 7.9516 8.6099 8.6109 8.6246 8.6249 8.7930 8.7934 8.8568 8.8573 8.8901 8.8905 8.9965 8.9966 9.4276 9.4278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124 0.0529 ( 14239 PWs) bands (ev): -33.9204 -33.9204 -33.9204 -33.9204 -33.8088 -33.8088 -33.8088 -33.8088 -33.8024 -33.8024 -33.8024 -33.8024 -15.2084 -15.2084 -15.2081 -15.2081 -15.1103 -15.1103 -15.1099 -15.1099 -15.1014 -15.1014 -15.1011 -15.1011 -14.8468 -14.8468 -14.8465 -14.8465 -14.8144 -14.8144 -14.8143 -14.8143 -14.7560 -14.7559 -14.7556 -14.7555 -14.7449 -14.7448 -14.7446 -14.7446 -14.7025 -14.7025 -14.7019 -14.7019 -14.6956 -14.6956 -14.6950 -14.6950 -1.4608 -1.4607 -1.4425 -1.4425 -1.3349 -1.3348 -1.2944 -1.2943 -1.1862 -1.1861 -1.1636 -1.1635 1.8573 1.8573 1.8756 1.8756 2.0262 2.0263 2.0781 2.0782 2.1967 2.1967 2.2326 2.2326 4.0315 4.0315 4.0400 4.0401 4.1455 4.1456 4.1573 4.1579 4.2009 4.2020 4.2399 4.2403 4.3256 4.3259 4.4092 4.4093 4.8308 4.8308 5.1118 5.1119 5.6745 5.6745 5.8685 5.8686 6.5706 6.5707 6.6648 6.6649 7.0350 7.0351 7.2520 7.2521 7.8223 7.8226 7.9205 7.9208 8.6173 8.6179 8.6429 8.6432 8.7655 8.7657 8.7972 8.7974 8.9444 8.9445 8.9875 8.9877 9.5040 9.5041 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 0.0311 0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 14182 PWs) bands (ev): -33.9197 -33.9197 -33.9197 -33.9197 -33.8081 -33.8081 -33.8081 -33.8081 -33.8017 -33.8017 -33.8017 -33.8017 -15.2115 -15.2114 -15.2114 -15.2114 -15.1130 -15.1130 -15.1125 -15.1125 -15.1044 -15.1044 -15.1041 -15.1041 -14.8493 -14.8493 -14.8493 -14.8493 -14.8193 -14.8192 -14.8192 -14.8192 -14.7582 -14.7582 -14.7578 -14.7578 -14.7476 -14.7476 -14.7472 -14.7472 -14.7083 -14.7083 -14.7075 -14.7075 -14.7013 -14.7013 -14.7007 -14.7007 -0.8921 -0.8921 -0.8916 -0.8916 -0.7935 -0.7934 -0.7893 -0.7893 -0.7501 -0.7501 -0.7461 -0.7461 1.0144 1.0144 1.0702 1.0703 1.1886 1.1886 1.3517 1.3518 1.3967 1.3968 1.5088 1.5089 3.7868 3.7868 3.8144 3.8144 3.9112 3.9112 3.9785 3.9786 4.0492 4.0496 4.0951 4.0954 4.9777 4.9778 5.1394 5.1395 5.2298 5.2299 5.5772 5.5773 5.7288 5.7289 5.7842 5.7844 6.1091 6.1092 6.1292 6.1292 6.3638 6.3640 6.9872 6.9874 7.3380 7.3384 7.7961 7.7969 8.2549 8.2556 8.4098 8.4101 8.4764 8.4766 8.6530 8.6535 8.6948 8.6950 8.9912 8.9913 9.8888 9.8889 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774 0.0529 ( 14223 PWs) bands (ev): -33.9197 -33.9197 -33.9197 -33.9197 -33.8081 -33.8081 -33.8081 -33.8081 -33.8017 -33.8017 -33.8017 -33.8017 -15.2115 -15.2115 -15.2114 -15.2114 -15.1130 -15.1130 -15.1125 -15.1125 -15.1045 -15.1045 -15.1041 -15.1041 -14.8493 -14.8493 -14.8493 -14.8493 -14.8193 -14.8193 -14.8192 -14.8192 -14.7582 -14.7582 -14.7579 -14.7579 -14.7476 -14.7476 -14.7473 -14.7473 -14.7083 -14.7083 -14.7075 -14.7075 -14.7014 -14.7014 -14.7007 -14.7007 -0.8920 -0.8920 -0.8917 -0.8917 -0.7925 -0.7925 -0.7904 -0.7904 -0.7491 -0.7490 -0.7470 -0.7470 1.0243 1.0244 1.0504 1.0504 1.2239 1.2239 1.2935 1.2935 1.4461 1.4462 1.4921 1.4922 3.7922 3.7922 3.8057 3.8057 3.9270 3.9270 3.9588 3.9588 4.0650 4.0653 4.0865 4.0868 5.0018 5.0019 5.0691 5.0692 5.3258 5.3259 5.4729 5.4729 5.7818 5.7818 5.8513 5.8514 6.0240 6.0240 6.0655 6.0655 6.5426 6.5427 6.8115 6.8117 7.4953 7.4957 7.7018 7.7024 8.2995 8.3000 8.3714 8.3717 8.5083 8.5085 8.5741 8.5743 8.8020 8.8020 8.9293 8.9294 9.9723 9.9724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 14200 PWs) bands (ev): -33.9196 -33.9196 -33.9196 -33.9196 -33.8080 -33.8080 -33.8079 -33.8079 -33.8015 -33.8015 -33.8015 -33.8015 -15.2119 -15.2119 -15.2118 -15.2118 -15.1134 -15.1134 -15.1127 -15.1127 -15.1049 -15.1049 -15.1044 -15.1043 -14.8458 -14.8458 -14.8457 -14.8456 -14.8252 -14.8252 -14.8252 -14.8251 -14.7563 -14.7562 -14.7557 -14.7556 -14.7451 -14.7451 -14.7447 -14.7446 -14.7135 -14.7135 -14.7123 -14.7123 -14.7062 -14.7062 -14.7052 -14.7052 -0.8084 -0.8084 -0.7993 -0.7993 -0.7170 -0.7169 -0.6915 -0.6915 -0.6496 -0.6496 -0.6332 -0.6332 1.2672 1.2672 1.2766 1.2766 1.4207 1.4207 1.4584 1.4584 1.4979 1.4980 1.5265 1.5266 2.9482 2.9482 3.0387 3.0388 3.1262 3.1262 3.3471 3.3471 3.4263 3.4264 3.5668 3.5668 4.9746 4.9746 5.2238 5.2238 5.2658 5.2658 5.7152 5.7152 5.9040 5.9041 5.9231 5.9231 6.2455 6.2455 6.2748 6.2748 6.5073 6.5073 6.9588 6.9588 7.3806 7.3806 7.7548 7.7549 9.1715 9.1716 9.1991 9.1992 9.3415 9.3416 9.6247 9.6247 9.6356 9.6357 9.6561 9.6564 9.7199 9.7201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949 0.0529 ( 14209 PWs) bands (ev): -33.9196 -33.9196 -33.9196 -33.9196 -33.8080 -33.8080 -33.8079 -33.8079 -33.8015 -33.8015 -33.8015 -33.8015 -15.2119 -15.2119 -15.2118 -15.2118 -15.1134 -15.1134 -15.1127 -15.1127 -15.1049 -15.1049 -15.1043 -15.1043 -14.8458 -14.8458 -14.8457 -14.8456 -14.8252 -14.8252 -14.8252 -14.8252 -14.7563 -14.7562 -14.7557 -14.7557 -14.7451 -14.7450 -14.7447 -14.7447 -14.7135 -14.7135 -14.7123 -14.7123 -14.7062 -14.7062 -14.7052 -14.7052 -0.8064 -0.8064 -0.8018 -0.8018 -0.7112 -0.7112 -0.6989 -0.6988 -0.6443 -0.6443 -0.6364 -0.6364 1.2693 1.2694 1.2741 1.2741 1.4282 1.4283 1.4461 1.4461 1.5079 1.5080 1.5216 1.5217 2.9622 2.9623 3.0016 3.0016 3.1830 3.1831 3.2770 3.2770 3.4848 3.4849 3.5446 3.5447 5.0073 5.0073 5.1007 5.1007 5.4197 5.4197 5.5992 5.5992 5.9527 5.9527 5.9729 5.9730 6.1856 6.1857 6.2292 6.2292 6.6392 6.6392 6.8435 6.8436 7.4943 7.4943 7.6724 7.6725 9.2286 9.2287 9.2461 9.2461 9.3607 9.3608 9.4058 9.4059 9.5641 9.5641 9.7818 9.7818 9.9331 9.9334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.2052 ev ! total energy = -549.72527650 Ry Harris-Foulkes estimate = -549.72527650 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -179.35369406 Ry hartree contribution = 118.88631486 Ry xc contribution = -125.26063655 Ry ewald contribution = -363.99717617 Ry smearing contrib. (-TS) = -0.00008459 Ry convergence has been achieved in 14 iterations Writing output data file CaAlSi.save init_run : 13.11s CPU 7.63s WALL ( 1 calls) electrons : 370.66s CPU 266.15s WALL ( 1 calls) Called by init_run: wfcinit : 11.40s CPU 6.55s WALL ( 1 calls) potinit : 0.19s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 292.34s CPU 224.27s WALL ( 15 calls) sum_band : 65.10s CPU 34.42s WALL ( 15 calls) v_of_rho : 0.51s CPU 0.26s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.48s CPU 0.25s WALL ( 15 calls) newd : 12.42s CPU 6.92s WALL ( 15 calls) mix_rho : 0.39s CPU 0.21s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.06s CPU 0.55s WALL ( 496 calls) cegterg : 274.93s CPU 215.27s WALL ( 240 calls) Called by sum_band: sum_band:bec : 17.20s CPU 8.73s WALL ( 240 calls) addusdens : 3.56s CPU 2.14s WALL ( 15 calls) Called by *egterg: h_psi : 171.96s CPU 118.33s WALL ( 1712 calls) s_psi : 21.48s CPU 16.13s WALL ( 1712 calls) g_psi : 0.19s CPU 0.16s WALL ( 1456 calls) cdiaghg : 64.38s CPU 62.69s WALL ( 1680 calls) cegterg:over : 8.56s CPU 8.55s WALL ( 1456 calls) cegterg:upda : 8.34s CPU 7.33s WALL ( 1456 calls) cegterg:last : 1.94s CPU 1.93s WALL ( 246 calls) cdiaghg:chol : 2.97s CPU 2.95s WALL ( 1680 calls) cdiaghg:inve : 2.21s CPU 2.18s WALL ( 1680 calls) cdiaghg:para : 4.55s CPU 4.70s WALL ( 3360 calls) Called by h_psi: h_psi:vloc : 121.79s CPU 82.90s WALL ( 1712 calls) h_psi:vnl : 49.91s CPU 35.27s WALL ( 1712 calls) add_vuspsi : 27.84s CPU 19.43s WALL ( 1712 calls) General routines calbec : 33.81s CPU 21.82s WALL ( 1952 calls) fft : 1.58s CPU 0.86s WALL ( 459 calls) ffts : 0.33s CPU 0.15s WALL ( 120 calls) fftw : 146.31s CPU 95.34s WALL ( 424012 calls) interpolate : 0.47s CPU 0.25s WALL ( 120 calls) Parallel routines fft_scatter : 95.25s CPU 63.31s WALL ( 424591 calls) PWSCF : 6m32.20s CPU 4m44.83s WALL This run was terminated on: 15:30: 6 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=