Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34: 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 14 4 2356 840 134 Max 29 15 5 2375 875 147 Sum 1039 517 163 85353 30747 4961 bravais-lattice index = 14 lattice parameter (alat) = 6.1377 a.u. unit-cell volume = 627.2322 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.137698 celldm(2)= 1.000000 celldm(3)= 3.132429 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 3.132429 ) 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 0.319241 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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. # 4 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sc 11.00 44.95590 Sc( 1.00) C 4.00 12.01070 C( 1.00) Al 3.00 26.98150 Al( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 20 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 0.1064137), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1064137), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1064137), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1064137), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1064137), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1064137), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1064137), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1064137), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1649572 0.1064137), wk = 0.0408163 k( 18) = ( 0.0000000 -0.3299144 0.1064137), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4948717 0.1064137), wk = 0.0408163 k( 20) = ( -0.1428571 -0.4123930 0.1064137), 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 = 0.0408163 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 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 = 0.0816327 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 k( 17) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0816327 Dense grid: 85353 G-vectors FFT dimensions: ( 40, 40, 125) Smooth grid: 30747 G-vectors FFT dimensions: ( 27, 27, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 218, 58) NL pseudopotentials 0.32 Mb ( 109, 192) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2371) G-vector shells 0.01 Mb ( 1137) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 218, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.34 Mb ( 192, 2, 58) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 47.99026, renormalised to 48.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 8.2 secs total energy = -294.92767706 Ry Harris-Foulkes estimate = -296.79915131 Ry estimated scf accuracy < 2.53440386 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 5.3 total cpu time spent up to now is 14.4 secs total energy = -294.39742704 Ry Harris-Foulkes estimate = -297.47296508 Ry estimated scf accuracy < 7.96256702 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-03, avg # of iterations = 4.5 total cpu time spent up to now is 20.1 secs total energy = -296.18615630 Ry Harris-Foulkes estimate = -296.44928540 Ry estimated scf accuracy < 0.72538212 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 3.0 total cpu time spent up to now is 23.6 secs total energy = -296.20637572 Ry Harris-Foulkes estimate = -296.25692268 Ry estimated scf accuracy < 0.18193483 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 6.0 total cpu time spent up to now is 28.8 secs total energy = -296.23457058 Ry Harris-Foulkes estimate = -296.24236458 Ry estimated scf accuracy < 0.02415288 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-05, avg # of iterations = 6.2 total cpu time spent up to now is 34.4 secs total energy = -296.24210047 Ry Harris-Foulkes estimate = -296.24423936 Ry estimated scf accuracy < 0.00455231 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-06, avg # of iterations = 10.0 total cpu time spent up to now is 41.7 secs total energy = -296.24374336 Ry Harris-Foulkes estimate = -296.24455390 Ry estimated scf accuracy < 0.00329107 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-06, avg # of iterations = 5.3 total cpu time spent up to now is 46.0 secs total energy = -296.24371823 Ry Harris-Foulkes estimate = -296.24429438 Ry estimated scf accuracy < 0.00252392 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-06, avg # of iterations = 2.0 total cpu time spent up to now is 49.1 secs total energy = -296.24356896 Ry Harris-Foulkes estimate = -296.24389300 Ry estimated scf accuracy < 0.00085872 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 8.7 total cpu time spent up to now is 55.7 secs total energy = -296.24381648 Ry Harris-Foulkes estimate = -296.24383266 Ry estimated scf accuracy < 0.00008235 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 2.1 total cpu time spent up to now is 58.9 secs total energy = -296.24381593 Ry Harris-Foulkes estimate = -296.24382369 Ry estimated scf accuracy < 0.00003918 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-08, avg # of iterations = 3.0 total cpu time spent up to now is 62.4 secs total energy = -296.24381264 Ry Harris-Foulkes estimate = -296.24381864 Ry estimated scf accuracy < 0.00001430 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 4.2 total cpu time spent up to now is 66.9 secs total energy = -296.24381664 Ry Harris-Foulkes estimate = -296.24381675 Ry estimated scf accuracy < 0.00000040 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-10, avg # of iterations = 4.9 total cpu time spent up to now is 72.5 secs total energy = -296.24381696 Ry Harris-Foulkes estimate = -296.24381704 Ry estimated scf accuracy < 0.00000030 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-10, avg # of iterations = 1.1 total cpu time spent up to now is 75.4 secs total energy = -296.24381694 Ry Harris-Foulkes estimate = -296.24381697 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 4.0 total cpu time spent up to now is 80.0 secs total energy = -296.24381698 Ry Harris-Foulkes estimate = -296.24381698 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-11, avg # of iterations = 1.6 total cpu time spent up to now is 83.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3805 PWs) bands (ev): -38.9851 -38.9851 -38.9849 -38.9849 -17.9332 -17.9332 -17.9296 -17.9296 -17.4354 -17.4354 -17.4332 -17.4332 -17.2646 -17.2646 -17.2645 -17.2645 -8.9856 -8.9856 -8.9369 -8.9369 -1.5549 -1.5549 -1.2329 -1.2329 3.2438 3.2438 4.5897 4.5897 5.9301 5.9301 5.9489 5.9489 5.9716 5.9716 5.9905 5.9905 6.9138 6.9138 8.9587 8.9587 9.8170 9.8170 9.8256 9.8256 9.9956 9.9956 10.0046 10.0046 12.6691 12.6691 12.6809 12.6809 12.6820 12.6820 12.7591 12.7591 12.7605 12.7605 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 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 0.1064 ( 3788 PWs) bands (ev): -38.9850 -38.9850 -38.9849 -38.9849 -17.9323 -17.9323 -17.9305 -17.9305 -17.4348 -17.4348 -17.4337 -17.4337 -17.2645 -17.2645 -17.2644 -17.2644 -8.9735 -8.9735 -8.9492 -8.9492 -1.4802 -1.4802 -1.3198 -1.3198 3.5103 3.5103 4.1478 4.1478 5.9404 5.9404 5.9592 5.9592 5.9611 5.9611 5.9799 5.9799 7.4917 7.4917 8.4678 8.4678 9.8610 9.8610 9.8697 9.8697 9.9502 9.9502 9.9592 9.9592 12.6976 12.6976 12.6976 12.6976 12.7043 12.7043 12.7368 12.7368 12.7411 12.7411 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 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 ( 3818 PWs) bands (ev): -38.9757 -38.9757 -38.9755 -38.9755 -17.9567 -17.9540 -17.9224 -17.9198 -17.4876 -17.4855 -17.4431 -17.4410 -17.3156 -17.3154 -17.3096 -17.3095 -8.9182 -8.9094 -8.8813 -8.8720 -1.2757 -1.2706 -1.0309 -1.0283 3.4855 3.4872 4.5208 4.5292 5.4586 5.4675 5.7320 5.7354 5.9438 5.9443 5.9973 5.9977 7.6305 7.6371 8.3686 8.3765 8.7373 8.7386 9.1244 9.1293 9.4457 9.4470 9.6745 9.6758 12.3112 12.3152 12.6022 12.6039 12.9655 12.9734 13.0567 13.0572 13.1428 13.1470 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 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 0.1064 ( 3830 PWs) bands (ev): -38.9757 -38.9757 -38.9755 -38.9755 -17.9560 -17.9547 -17.9218 -17.9204 -17.4871 -17.4861 -17.4426 -17.4416 -17.3155 -17.3154 -17.3096 -17.3095 -8.9091 -8.9001 -8.8906 -8.8814 -1.2179 -1.2133 -1.0957 -1.0925 3.6913 3.6915 4.1793 4.1831 5.6108 5.6163 5.7167 5.7204 5.9569 5.9573 5.9836 5.9840 7.8022 7.8086 8.1825 8.1898 8.8314 8.8340 9.0606 9.0640 9.5011 9.5024 9.6154 9.6167 12.3555 12.3599 12.4934 12.4971 12.9741 12.9835 13.0619 13.0679 13.0839 13.0868 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 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 ( 3842 PWs) bands (ev): -38.9545 -38.9545 -38.9543 -38.9543 -18.0078 -18.0068 -17.9618 -17.9610 -17.5709 -17.5694 -17.5075 -17.5063 -17.3815 -17.3810 -17.3692 -17.3688 -8.7722 -8.7614 -8.7576 -8.7463 -0.5132 -0.5064 -0.4302 -0.4258 3.9855 3.9866 4.2976 4.3039 4.9216 4.9298 5.3477 5.3542 5.9251 5.9255 5.9958 5.9963 6.5643 6.5644 6.9102 6.9161 8.4863 8.4907 8.5609 8.5714 8.9393 8.9404 9.1323 9.1332 11.7213 11.7223 12.0012 12.0020 13.2418 13.2594 13.5809 13.5848 13.6614 13.6619 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 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 0.1064 ( 3848 PWs) bands (ev): -38.9545 -38.9545 -38.9543 -38.9543 -18.0075 -18.0071 -17.9616 -17.9612 -17.5705 -17.5698 -17.5072 -17.5066 -17.3814 -17.3812 -17.3691 -17.3690 -8.7685 -8.7612 -8.7576 -8.7501 -0.4926 -0.4864 -0.4511 -0.4462 4.0335 4.0355 4.1768 4.1809 5.0919 5.0991 5.3014 5.3084 5.9421 5.9426 5.9775 5.9780 6.5812 6.5831 6.7696 6.7739 8.5410 8.5474 8.6123 8.6203 8.9871 8.9881 9.0835 9.0845 11.7744 11.7751 11.9131 11.9133 13.2846 13.2976 13.4620 13.4647 13.6930 13.6930 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 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 ( 3852 PWs) bands (ev): -38.9374 -38.9374 -38.9373 -38.9373 -18.0664 -18.0660 -18.0481 -18.0476 -17.5970 -17.5966 -17.5730 -17.5726 -17.3980 -17.3976 -17.3945 -17.3942 -8.6656 -8.6636 -8.6606 -8.6590 0.3397 0.3407 0.3941 0.3993 3.5835 3.5837 4.3154 4.3197 4.6064 4.6076 4.9549 4.9620 5.0675 5.0679 5.8717 5.8719 5.9693 5.9695 6.2813 6.2843 8.3241 8.3265 8.6503 8.6507 8.8529 8.8543 8.8720 8.8757 11.2727 11.2730 11.4885 11.4893 13.7145 13.7255 13.9799 13.9872 14.1297 14.1311 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 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 0.1064 ( 3865 PWs) bands (ev): -38.9374 -38.9374 -38.9373 -38.9373 -18.0663 -18.0661 -18.0481 -18.0477 -17.5969 -17.5967 -17.5729 -17.5727 -17.3980 -17.3977 -17.3944 -17.3943 -8.6651 -8.6641 -8.6602 -8.6594 0.3533 0.3553 0.3805 0.3847 3.6967 3.6971 4.0119 4.0140 4.7165 4.7171 4.8421 4.8457 5.4801 5.4812 5.8948 5.8950 5.9437 5.9440 6.0331 6.0356 8.4616 8.4649 8.7015 8.7023 8.7333 8.7374 8.8049 8.8051 11.3391 11.3392 11.4488 11.4493 13.7808 13.7882 13.9198 13.9213 14.1482 14.1559 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 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 ( 3869 PWs) bands (ev): -38.9604 -38.9604 -38.9602 -38.9602 -17.9896 -17.9883 -17.9404 -17.9393 -17.5471 -17.5455 -17.4793 -17.4778 -17.3819 -17.3818 -17.3624 -17.3622 -8.8109 -8.7999 -8.7903 -8.7787 -0.7489 -0.7416 -0.6287 -0.6251 3.8782 3.8795 4.3512 4.3609 5.1443 5.1531 5.4846 5.4885 5.8970 5.8980 5.9077 5.9108 7.3075 7.3089 7.4090 7.4116 8.3703 8.3715 8.3832 8.3940 8.9189 8.9217 8.9625 8.9641 12.4522 12.4618 12.6472 12.6492 12.7811 12.7877 12.9255 12.9280 13.5337 13.5517 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 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 0.1064 ( 3852 PWs) bands (ev): -38.9604 -38.9604 -38.9602 -38.9602 -17.9892 -17.9886 -17.9401 -17.9396 -17.5467 -17.5459 -17.4789 -17.4782 -17.3819 -17.3818 -17.3623 -17.3622 -8.8059 -8.7968 -8.7932 -8.7838 -0.7195 -0.7131 -0.6594 -0.6549 3.9693 3.9700 4.1928 4.1982 5.2886 5.2945 5.4454 5.4495 5.9127 5.9137 5.9214 5.9235 7.2373 7.2383 7.2799 7.2803 8.4338 8.4360 8.4661 8.4726 8.9418 8.9434 8.9801 8.9811 12.4529 12.4609 12.5670 12.5726 12.8178 12.8243 12.8670 12.8729 13.5964 13.6111 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 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 ( 3873 PWs) bands (ev): -38.9412 -38.9412 -38.9411 -38.9411 -18.0470 -18.0468 -18.0014 -18.0011 -17.5919 -17.5913 -17.5394 -17.5390 -17.4277 -17.4273 -17.4132 -17.4129 -8.6877 -8.6849 -8.6764 -8.6733 0.0923 0.0955 0.1283 0.1348 4.0491 4.0525 4.3162 4.3204 4.7223 4.7246 5.0782 5.0840 5.5765 5.5787 5.8256 5.8337 5.9930 5.9946 6.5098 6.5146 7.8639 7.8676 8.0088 8.0106 8.4941 8.4987 8.9469 8.9554 12.0891 12.0926 12.2558 12.2584 13.2384 13.2471 13.3291 13.3314 13.8715 13.8861 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 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 0.1064 ( 3864 PWs) bands (ev): -38.9412 -38.9412 -38.9411 -38.9411 -18.0469 -18.0468 -18.0013 -18.0012 -17.5917 -17.5914 -17.5393 -17.5391 -17.4276 -17.4274 -17.4131 -17.4130 -8.6869 -8.6855 -8.6757 -8.6742 0.1015 0.1054 0.1195 0.1251 4.0911 4.0948 4.2191 4.2230 4.8161 4.8192 4.9860 4.9909 5.7120 5.7160 5.8213 5.8285 6.0463 6.0503 6.3434 6.3481 7.9060 7.9100 7.9821 7.9850 8.6083 8.6126 8.8386 8.8456 12.1436 12.1464 12.2362 12.2381 13.2427 13.2488 13.2871 13.2889 13.9510 13.9642 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 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 ( 3867 PWs) bands (ev): -38.9327 -38.9327 -38.9325 -38.9325 -18.0785 -18.0784 -18.0395 -18.0394 -17.6067 -17.6065 -17.5689 -17.5688 -17.4375 -17.4374 -17.4281 -17.4277 -8.6385 -8.6378 -8.6290 -8.6284 0.6314 0.6315 0.6589 0.6601 3.5574 3.5585 4.4170 4.4239 4.6630 4.6653 4.7969 4.7986 4.9944 4.9980 5.7105 5.7151 5.8148 5.8241 6.3346 6.3416 7.6463 7.6498 7.8524 7.8535 8.4511 8.4543 8.9367 8.9382 11.9217 11.9218 12.0628 12.0655 13.8075 13.8105 13.8272 13.8309 13.9180 13.9242 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 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 0.1064 ( 3868 PWs) bands (ev): -38.9327 -38.9327 -38.9325 -38.9325 -18.0785 -18.0784 -18.0395 -18.0394 -17.6067 -17.6066 -17.5689 -17.5688 -17.4375 -17.4374 -17.4280 -17.4278 -8.6382 -8.6378 -8.6289 -8.6286 0.6383 0.6386 0.6521 0.6530 3.6821 3.6826 4.0330 4.0348 4.7690 4.7700 4.7925 4.7933 5.3460 5.3508 5.6605 5.6673 5.8526 5.8642 6.1166 6.1267 7.7017 7.7049 7.8067 7.8089 8.5729 8.5743 8.8146 8.8153 11.9828 11.9834 12.0552 12.0570 13.7236 13.7240 13.7495 13.7504 14.0315 14.0329 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 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 ( 3865 PWs) bands (ev): -38.9306 -38.9306 -38.9304 -38.9304 -18.0746 -18.0745 -18.0116 -18.0115 -17.6229 -17.6227 -17.5424 -17.5423 -17.4796 -17.4793 -17.4692 -17.4689 -8.6256 -8.6248 -8.6120 -8.6114 0.7117 0.7122 0.7531 0.7564 3.9167 3.9177 4.4475 4.4566 4.7476 4.7570 4.8380 4.8434 5.2775 5.2786 5.4566 5.4582 5.6729 5.6825 6.3580 6.3592 6.9158 6.9162 6.9907 7.0003 8.4472 8.4477 8.8938 8.8993 12.7268 12.7347 12.9787 12.9855 13.1333 13.1399 13.3236 13.3248 13.9181 13.9200 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 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 0.1064 ( 3871 PWs) bands (ev): -38.9306 -38.9306 -38.9304 -38.9304 -18.0746 -18.0745 -18.0116 -18.0115 -17.6229 -17.6228 -17.5424 -17.5423 -17.4796 -17.4794 -17.4692 -17.4690 -8.6253 -8.6250 -8.6120 -8.6117 0.7218 0.7229 0.7426 0.7452 4.0183 4.0187 4.2749 4.2777 4.7442 4.7464 4.7968 4.8001 5.3698 5.3700 5.5187 5.5210 5.8079 5.8143 6.1932 6.1961 6.9213 6.9238 6.9593 6.9667 8.5649 8.5668 8.7865 8.7909 12.8330 12.8400 13.0408 13.0416 13.0600 13.0669 13.2310 13.2353 13.8992 13.9003 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 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 0.1064 ( 3830 PWs) bands (ev): -38.9757 -38.9757 -38.9755 -38.9755 -17.9560 -17.9547 -17.9218 -17.9204 -17.4871 -17.4861 -17.4426 -17.4416 -17.3155 -17.3154 -17.3096 -17.3095 -8.9091 -8.9001 -8.8906 -8.8814 -1.2179 -1.2133 -1.0957 -1.0925 3.6913 3.6915 4.1793 4.1831 5.6108 5.6163 5.7167 5.7204 5.9569 5.9573 5.9836 5.9840 7.8022 7.8086 8.1825 8.1898 8.8314 8.8340 9.0606 9.0640 9.5011 9.5024 9.6154 9.6167 12.3555 12.3599 12.4934 12.4971 12.9741 12.9835 13.0619 13.0679 13.0839 13.0868 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 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 0.1064 ( 3848 PWs) bands (ev): -38.9545 -38.9545 -38.9543 -38.9543 -18.0075 -18.0071 -17.9616 -17.9612 -17.5705 -17.5698 -17.5072 -17.5066 -17.3814 -17.3812 -17.3691 -17.3689 -8.7685 -8.7612 -8.7576 -8.7501 -0.4926 -0.4864 -0.4511 -0.4462 4.0335 4.0355 4.1768 4.1809 5.0919 5.0991 5.3014 5.3084 5.9421 5.9426 5.9775 5.9780 6.5812 6.5831 6.7696 6.7739 8.5410 8.5474 8.6123 8.6203 8.9871 8.9881 9.0835 9.0845 11.7744 11.7751 11.9130 11.9132 13.2846 13.2976 13.4620 13.4647 13.6930 13.6930 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 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 0.1064 ( 3865 PWs) bands (ev): -38.9374 -38.9374 -38.9373 -38.9373 -18.0663 -18.0661 -18.0481 -18.0477 -17.5969 -17.5967 -17.5729 -17.5727 -17.3980 -17.3977 -17.3944 -17.3943 -8.6651 -8.6641 -8.6602 -8.6594 0.3533 0.3553 0.3805 0.3847 3.6967 3.6971 4.0119 4.0140 4.7165 4.7171 4.8421 4.8457 5.4801 5.4812 5.8948 5.8950 5.9437 5.9440 6.0331 6.0356 8.4616 8.4649 8.7015 8.7023 8.7333 8.7374 8.8049 8.8051 11.3391 11.3392 11.4487 11.4493 13.7807 13.7882 13.9198 13.9213 14.1424 14.1435 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 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 0.1064 ( 3864 PWs) bands (ev): -38.9412 -38.9412 -38.9411 -38.9411 -18.0469 -18.0468 -18.0013 -18.0012 -17.5917 -17.5914 -17.5393 -17.5391 -17.4276 -17.4274 -17.4131 -17.4130 -8.6869 -8.6855 -8.6757 -8.6742 0.1015 0.1054 0.1195 0.1251 4.0911 4.0948 4.2191 4.2230 4.8161 4.8192 4.9860 4.9909 5.7121 5.7160 5.8213 5.8285 6.0463 6.0503 6.3434 6.3481 7.9060 7.9100 7.9821 7.9850 8.6083 8.6126 8.8386 8.8456 12.1436 12.1464 12.2362 12.2381 13.2427 13.2488 13.2870 13.2889 13.9510 13.9642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8584 ev ! total energy = -296.24381697 Ry Harris-Foulkes estimate = -296.24381698 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -102.66614611 Ry hartree contribution = 75.22982855 Ry xc contribution = -64.88806490 Ry ewald contribution = -203.91943450 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file ScAlCO.save init_run : 3.91s CPU 2.13s WALL ( 1 calls) electrons : 146.20s CPU 78.33s WALL ( 1 calls) Called by init_run: wfcinit : 2.65s CPU 1.41s WALL ( 1 calls) potinit : 0.24s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 121.01s CPU 64.71s WALL ( 17 calls) sum_band : 19.01s CPU 10.30s WALL ( 17 calls) v_of_rho : 0.26s CPU 0.14s WALL ( 18 calls) v_h : 0.02s CPU 0.01s WALL ( 18 calls) v_xc : 0.23s CPU 0.13s WALL ( 18 calls) newd : 5.81s CPU 3.10s WALL ( 18 calls) mix_rho : 0.21s CPU 0.12s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.17s WALL ( 700 calls) cegterg : 117.07s CPU 62.69s WALL ( 340 calls) Called by sum_band: sum_band:bec : 5.27s CPU 2.70s WALL ( 340 calls) addusdens : 2.35s CPU 1.46s WALL ( 17 calls) Called by *egterg: h_psi : 60.65s CPU 32.88s WALL ( 1863 calls) s_psi : 6.54s CPU 3.33s WALL ( 1863 calls) g_psi : 0.08s CPU 0.05s WALL ( 1503 calls) cdiaghg : 41.09s CPU 21.91s WALL ( 1843 calls) cegterg:over : 3.87s CPU 2.02s WALL ( 1503 calls) cegterg:upda : 3.42s CPU 1.77s WALL ( 1503 calls) cegterg:last : 0.90s CPU 0.45s WALL ( 342 calls) cdiaghg:chol : 2.28s CPU 1.24s WALL ( 1843 calls) cdiaghg:inve : 1.43s CPU 0.77s WALL ( 1843 calls) cdiaghg:para : 2.34s CPU 1.32s WALL ( 3686 calls) Called by h_psi: h_psi:vloc : 48.58s CPU 26.56s WALL ( 1863 calls) h_psi:vnl : 11.96s CPU 6.26s WALL ( 1863 calls) add_vuspsi : 7.04s CPU 3.63s WALL ( 1863 calls) General routines calbec : 6.44s CPU 3.46s WALL ( 2203 calls) fft : 0.78s CPU 0.42s WALL ( 542 calls) ffts : 0.12s CPU 0.06s WALL ( 140 calls) fftw : 53.86s CPU 29.50s WALL ( 260820 calls) interpolate : 0.24s CPU 0.12s WALL ( 140 calls) Parallel routines fft_scatter : 25.42s CPU 13.88s WALL ( 261502 calls) PWSCF : 2m33.64s CPU 1m24.66s WALL This run was terminated on: 2:35:24 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=