Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:21 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 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 64 53 14 2509 1878 264 Max 66 54 15 2513 1898 269 Sum 4651 3853 1039 180809 135821 19209 bravais-lattice index = 14 lattice parameter (alat) = 14.4167 a.u. unit-cell volume = 1834.7349 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.416720 celldm(2)= 1.000000 celldm(3)= 0.707039 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 0.707039 ) 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 1.414349 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2828699), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5657397), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2828699), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5657397), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2828699), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5657397), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2828699), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5657397), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 180809 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 135821 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 478, 108) NL pseudopotentials 1.05 Mb ( 239, 288) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2510) G-vector shells 0.01 Mb ( 1220) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.15 Mb ( 478, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.95 Mb ( 288, 2, 108) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 89.96206, renormalised to 90.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 5.2 total cpu time spent up to now is 23.9 secs total energy = -710.19354954 Ry Harris-Foulkes estimate = -710.38497989 Ry estimated scf accuracy < 0.37063029 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-04, avg # of iterations = 2.0 total cpu time spent up to now is 31.2 secs total energy = -710.25946383 Ry Harris-Foulkes estimate = -710.29900747 Ry estimated scf accuracy < 0.07418575 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-05, avg # of iterations = 3.2 total cpu time spent up to now is 39.0 secs total energy = -710.27768041 Ry Harris-Foulkes estimate = -710.27996079 Ry estimated scf accuracy < 0.00651049 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-06, avg # of iterations = 4.7 total cpu time spent up to now is 47.6 secs total energy = -710.27912577 Ry Harris-Foulkes estimate = -710.27932424 Ry estimated scf accuracy < 0.00066379 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-07, avg # of iterations = 2.6 total cpu time spent up to now is 54.9 secs total energy = -710.27928388 Ry Harris-Foulkes estimate = -710.27928670 Ry estimated scf accuracy < 0.00003811 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-08, avg # of iterations = 3.0 total cpu time spent up to now is 62.7 secs total energy = -710.27930054 Ry Harris-Foulkes estimate = -710.27930086 Ry estimated scf accuracy < 0.00000793 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-09, avg # of iterations = 2.8 total cpu time spent up to now is 70.0 secs total energy = -710.27930291 Ry Harris-Foulkes estimate = -710.27930259 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.8 total cpu time spent up to now is 79.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16869 PWs) bands (ev): -47.9011 -47.9011 -47.9009 -47.9009 -47.9009 -47.9009 -47.7613 -47.7613 -47.7611 -47.7611 -47.7611 -47.7611 -19.9507 -19.9507 -19.9484 -19.9484 -19.9469 -19.9469 -19.8210 -19.8210 -19.8155 -19.8155 -19.8130 -19.8130 -19.7758 -19.7758 -19.7749 -19.7749 -19.7712 -19.7712 -19.7660 -19.7660 -19.7652 -19.7652 -19.7645 -19.7645 -19.6461 -19.6461 -19.6419 -19.6419 -19.6370 -19.6370 -19.6336 -19.6336 -19.6322 -19.6322 -19.6309 -19.6309 -10.5596 -10.5596 -10.4064 -10.4064 -10.3673 -10.3673 -6.5130 -6.5130 -6.3883 -6.3883 -6.3518 -6.3518 -1.6272 -1.6272 -1.5952 -1.5952 -1.4101 -1.4101 -0.1860 -0.1860 -0.1789 -0.1789 -0.1486 -0.1486 -0.1420 -0.1420 0.7290 0.7290 0.7785 0.7785 2.7892 2.7892 2.8248 2.8248 2.8403 2.8403 2.8759 2.8759 3.5538 3.5538 3.6154 3.6154 5.6835 5.6835 7.9268 7.9268 7.9363 7.9363 7.9401 7.9401 8.0103 8.0103 8.0491 8.0491 8.3460 8.3460 8.3555 8.3555 9.4084 9.4085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2829 ( 16989 PWs) bands (ev): -47.9011 -47.9011 -47.9009 -47.9009 -47.9009 -47.9009 -47.7613 -47.7613 -47.7612 -47.7612 -47.7612 -47.7612 -19.9508 -19.9508 -19.9488 -19.9488 -19.9468 -19.9468 -19.8207 -19.8207 -19.8168 -19.8167 -19.8132 -19.8132 -19.7770 -19.7770 -19.7745 -19.7745 -19.7712 -19.7711 -19.7664 -19.7664 -19.7652 -19.7652 -19.7637 -19.7636 -19.6464 -19.6464 -19.6416 -19.6416 -19.6373 -19.6372 -19.6336 -19.6336 -19.6321 -19.6321 -19.6315 -19.6315 -10.4932 -10.4932 -10.3635 -10.3635 -10.3171 -10.3171 -6.7627 -6.7627 -6.6589 -6.6589 -6.5936 -6.5936 -1.0594 -1.0594 -1.0355 -1.0355 -0.8732 -0.8732 -0.0829 -0.0829 -0.0662 -0.0662 -0.0451 -0.0449 -0.0283 -0.0281 0.7442 0.7442 0.7932 0.7932 2.5303 2.5303 2.5767 2.5773 2.5985 2.5985 2.6469 2.6472 3.3061 3.3061 3.3644 3.3644 5.8229 5.8229 6.6055 6.6055 6.7271 6.7271 6.8323 6.8323 8.3701 8.3701 8.3815 8.3825 8.5816 8.5816 8.6799 8.6799 8.6940 8.6946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5657 ( 17024 PWs) bands (ev): -47.9011 -47.9011 -47.9009 -47.9009 -47.9009 -47.9009 -47.7613 -47.7613 -47.7612 -47.7612 -47.7612 -47.7612 -19.9507 -19.9507 -19.9491 -19.9491 -19.9466 -19.9466 -19.8201 -19.8201 -19.8185 -19.8185 -19.8132 -19.8132 -19.7776 -19.7776 -19.7746 -19.7746 -19.7711 -19.7710 -19.7668 -19.7668 -19.7651 -19.7651 -19.7622 -19.7621 -19.6467 -19.6467 -19.6410 -19.6410 -19.6374 -19.6373 -19.6334 -19.6334 -19.6324 -19.6324 -19.6320 -19.6320 -10.3586 -10.3586 -10.3039 -10.3039 -10.2284 -10.2284 -7.1078 -7.1078 -7.0648 -7.0648 -6.9451 -6.9451 0.0120 0.0120 0.0394 0.0394 0.1150 0.1150 0.1418 0.1418 0.1545 0.1547 0.2236 0.2236 0.2643 0.2645 0.6658 0.6658 0.7118 0.7119 2.0640 2.0640 2.1042 2.1046 2.3953 2.3953 2.4423 2.4426 2.8596 2.8596 2.9124 2.9125 4.7875 4.7875 4.8804 4.8804 5.1597 5.1597 6.5394 6.5394 7.4828 7.4828 9.1671 9.1671 9.1867 9.1875 9.2812 9.2812 9.3002 9.3003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 16965 PWs) bands (ev): -47.9011 -47.9011 -47.9010 -47.9010 -47.9009 -47.9009 -47.7613 -47.7613 -47.7612 -47.7612 -47.7612 -47.7612 -19.9503 -19.9502 -19.9487 -19.9485 -19.9475 -19.9473 -19.8200 -19.8198 -19.8161 -19.8157 -19.8141 -19.8139 -19.7757 -19.7755 -19.7749 -19.7747 -19.7720 -19.7720 -19.7659 -19.7658 -19.7653 -19.7652 -19.7648 -19.7647 -19.6454 -19.6451 -19.6424 -19.6418 -19.6385 -19.6382 -19.6332 -19.6331 -19.6322 -19.6321 -19.6314 -19.6313 -10.5322 -10.5322 -10.4190 -10.4190 -10.3827 -10.3827 -6.4940 -6.4940 -6.3973 -6.3973 -6.3632 -6.3632 -1.6156 -1.6156 -1.6006 -1.6006 -1.4416 -1.4415 -0.4524 -0.4521 -0.3172 -0.3168 0.2027 0.2028 0.2670 0.2671 0.4657 0.4658 0.7037 0.7038 2.6330 2.6337 2.7288 2.7299 3.0997 3.1009 3.1392 3.1400 3.3574 3.3575 3.5312 3.5314 6.1432 6.1433 7.4565 7.4570 7.8255 7.8315 7.9437 7.9443 7.9918 8.0024 8.0161 8.0174 8.0421 8.0449 8.5619 8.5641 8.9433 8.9437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2829 ( 16975 PWs) bands (ev): -47.9011 -47.9011 -47.9010 -47.9010 -47.9009 -47.9009 -47.7613 -47.7613 -47.7612 -47.7612 -47.7612 -47.7612 -19.9503 -19.9502 -19.9488 -19.9486 -19.9474 -19.9472 -19.8200 -19.8197 -19.8169 -19.8165 -19.8143 -19.8139 -19.7766 -19.7763 -19.7744 -19.7742 -19.7721 -19.7718 -19.7660 -19.7659 -19.7652 -19.7651 -19.7640 -19.7639 -19.6455 -19.6452 -19.6422 -19.6415 -19.6385 -19.6382 -19.6332 -19.6331 -19.6321 -19.6321 -19.6318 -19.6316 -10.4689 -10.4688 -10.3731 -10.3730 -10.3319 -10.3319 -6.7452 -6.7451 -6.6644 -6.6644 -6.6082 -6.6082 -1.0578 -1.0578 -1.0381 -1.0381 -0.9015 -0.9015 -0.3262 -0.3258 -0.1942 -0.1936 0.2771 0.2772 0.3351 0.3351 0.5291 0.5291 0.7290 0.7291 2.3971 2.3978 2.4744 2.4755 2.8528 2.8534 2.8810 2.8814 3.0953 3.0954 3.2866 3.2867 6.2923 6.2924 6.6352 6.6352 6.7465 6.7468 6.8043 6.8043 7.7377 7.7382 8.2129 8.2221 8.3035 8.3134 8.9104 8.9156 8.9964 9.0028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5657 ( 17005 PWs) bands (ev): -47.9011 -47.9011 -47.9010 -47.9010 -47.9010 -47.9010 -47.7613 -47.7613 -47.7612 -47.7612 -47.7612 -47.7612 -19.9503 -19.9502 -19.9491 -19.9489 -19.9472 -19.9471 -19.8198 -19.8194 -19.8184 -19.8180 -19.8144 -19.8142 -19.7769 -19.7767 -19.7746 -19.7743 -19.7720 -19.7717 -19.7663 -19.7661 -19.7651 -19.7648 -19.7628 -19.7627 -19.6457 -19.6454 -19.6417 -19.6411 -19.6385 -19.6382 -19.6331 -19.6330 -19.6325 -19.6324 -19.6320 -19.6320 -10.3439 -10.3439 -10.3040 -10.3040 -10.2421 -10.2421 -7.0973 -7.0973 -7.0610 -7.0610 -6.9639 -6.9639 -0.0157 -0.0116 -0.0110 -0.0065 0.0316 0.0318 0.0792 0.0796 0.1612 0.1622 0.3467 0.3481 0.3919 0.3930 0.6362 0.6364 0.7292 0.7294 2.0984 2.0990 2.1554 2.1559 2.4265 2.4267 2.4831 2.4832 2.6691 2.6692 2.8640 2.8641 4.8763 4.8764 4.9153 4.9154 5.1216 5.1216 6.9947 6.9949 7.8635 7.8635 8.4145 8.4149 8.9372 8.9383 9.0250 9.0266 9.1955 9.1989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 17034 PWs) bands (ev): -47.9010 -47.9010 -47.9010 -47.9010 -47.9010 -47.9010 -47.7613 -47.7613 -47.7612 -47.7612 -47.7612 -47.7612 -19.9495 -19.9495 -19.9489 -19.9489 -19.9481 -19.9481 -19.8179 -19.8179 -19.8169 -19.8169 -19.8151 -19.8151 -19.7753 -19.7753 -19.7739 -19.7739 -19.7736 -19.7736 -19.7656 -19.7656 -19.7652 -19.7652 -19.7650 -19.7650 -19.6440 -19.6440 -19.6419 -19.6419 -19.6405 -19.6405 -19.6324 -19.6324 -19.6323 -19.6323 -19.6318 -19.6318 -10.4837 -10.4837 -10.4509 -10.4509 -10.3999 -10.3999 -6.4667 -6.4667 -6.4125 -6.4125 -6.3770 -6.3770 -1.6214 -1.6214 -1.5779 -1.5779 -1.4869 -1.4869 -0.5598 -0.5598 -0.0501 -0.0501 -0.0378 -0.0378 0.4814 0.4814 0.5244 0.5244 0.5576 0.5576 2.5619 2.5619 2.9332 2.9332 2.9687 2.9687 3.3192 3.3192 3.3359 3.3359 3.3751 3.3751 6.9702 6.9702 7.0684 7.0684 7.1497 7.1497 7.9499 7.9499 8.0161 8.0161 8.0320 8.0320 8.0744 8.0744 8.2499 8.2499 8.5790 8.5790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2829 ( 17010 PWs) bands (ev): -47.9010 -47.9010 -47.9010 -47.9010 -47.9009 -47.9009 -47.7613 -47.7613 -47.7612 -47.7612 -47.7612 -47.7612 -19.9496 -19.9493 -19.9488 -19.9488 -19.9481 -19.9481 -19.8193 -19.8174 -19.8171 -19.8170 -19.8155 -19.8154 -19.7763 -19.7747 -19.7744 -19.7740 -19.7733 -19.7731 -19.7655 -19.7655 -19.7648 -19.7648 -19.7646 -19.7646 -19.6439 -19.6439 -19.6419 -19.6419 -19.6404 -19.6402 -19.6326 -19.6324 -19.6323 -19.6322 -19.6320 -19.6317 -10.4274 -10.4274 -10.3966 -10.3966 -10.3500 -10.3500 -6.7216 -6.7216 -6.6704 -6.6704 -6.6285 -6.6284 -1.0680 -1.0679 -1.0233 -1.0232 -0.9395 -0.9393 -0.4278 -0.4278 0.0641 0.0642 0.0659 0.0660 0.4949 0.4949 0.5709 0.5709 0.6318 0.6319 2.3332 2.3333 2.6666 2.6669 2.6906 2.6908 3.0587 3.0588 3.0780 3.0781 3.1644 3.1646 6.6564 6.6567 6.6951 6.6962 6.7428 6.7429 7.2103 7.2104 7.3680 7.3684 7.3979 7.3981 8.4403 8.4407 8.5179 8.5207 9.0082 9.0097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5657 ( 16996 PWs) bands (ev): -47.9010 -47.9010 -47.9010 -47.9010 -47.9009 -47.9009 -47.7613 -47.7613 -47.7612 -47.7612 -47.7612 -47.7612 -19.9497 -19.9495 -19.9487 -19.9486 -19.9481 -19.9481 -19.8196 -19.8184 -19.8173 -19.8169 -19.8165 -19.8162 -19.7761 -19.7750 -19.7744 -19.7743 -19.7733 -19.7731 -19.7655 -19.7654 -19.7644 -19.7643 -19.7639 -19.7638 -19.6436 -19.6436 -19.6419 -19.6419 -19.6401 -19.6400 -19.6328 -19.6327 -19.6323 -19.6323 -19.6321 -19.6321 -10.3258 -10.3258 -10.3002 -10.3002 -10.2631 -10.2631 -7.0901 -7.0901 -7.0434 -7.0434 -6.9933 -6.9932 -0.0895 -0.0891 -0.0213 -0.0210 0.0250 0.0252 0.0896 0.0900 0.2750 0.2752 0.3285 0.3286 0.3845 0.3846 0.5988 0.5989 0.7738 0.7739 2.1155 2.1158 2.1913 2.1917 2.3577 2.3579 2.5529 2.5530 2.6603 2.6603 2.8255 2.8256 4.9364 4.9364 4.9728 4.9730 5.0550 5.0551 7.8025 7.8026 7.9390 7.9393 7.9675 7.9678 8.7505 8.7512 8.7589 8.7593 8.8298 8.8318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 17037 PWs) bands (ev): -47.9011 -47.9011 -47.9010 -47.9010 -47.9010 -47.9010 -47.7613 -47.7613 -47.7612 -47.7612 -47.7612 -47.7612 -19.9495 -19.9495 -19.9488 -19.9488 -19.9481 -19.9481 -19.8182 -19.8182 -19.8164 -19.8164 -19.8154 -19.8154 -19.7751 -19.7751 -19.7745 -19.7745 -19.7732 -19.7732 -19.7656 -19.7656 -19.7652 -19.7652 -19.7650 -19.7650 -19.6438 -19.6438 -19.6423 -19.6423 -19.6404 -19.6404 -19.6326 -19.6326 -19.6321 -19.6321 -19.6318 -19.6318 -10.4910 -10.4910 -10.4344 -10.4344 -10.4090 -10.4090 -6.4690 -6.4690 -6.4047 -6.4047 -6.3823 -6.3823 -1.6227 -1.6227 -1.5729 -1.5729 -1.4951 -1.4951 -0.3700 -0.3700 -0.3679 -0.3679 0.0441 0.0441 0.4842 0.4842 0.4953 0.4953 0.6426 0.6426 2.6951 2.6951 2.7055 2.7055 3.0255 3.0255 3.3060 3.3060 3.3159 3.3159 3.4502 3.4502 6.7366 6.7366 7.1349 7.1349 7.2270 7.2270 7.9495 7.9495 8.0172 8.0172 8.0306 8.0306 8.1262 8.1262 8.4775 8.4775 8.5092 8.5092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2829 ( 16993 PWs) bands (ev): -47.9010 -47.9010 -47.9010 -47.9010 -47.9010 -47.9010 -47.7613 -47.7613 -47.7612 -47.7612 -47.7612 -47.7612 -19.9496 -19.9494 -19.9488 -19.9487 -19.9481 -19.9480 -19.8188 -19.8184 -19.8168 -19.8165 -19.8160 -19.8152 -19.7757 -19.7757 -19.7741 -19.7740 -19.7734 -19.7728 -19.7654 -19.7654 -19.7650 -19.7650 -19.7645 -19.7644 -19.6438 -19.6437 -19.6421 -19.6420 -19.6403 -19.6403 -19.6326 -19.6325 -19.6322 -19.6320 -19.6319 -19.6319 -10.4334 -10.4334 -10.3838 -10.3838 -10.3568 -10.3568 -6.7238 -6.7238 -6.6645 -6.6645 -6.6322 -6.6322 -1.0704 -1.0704 -1.0176 -1.0175 -0.9514 -0.9514 -0.2447 -0.2447 -0.2368 -0.2368 0.1444 0.1445 0.5267 0.5271 0.5317 0.5321 0.6917 0.6918 2.4244 2.4250 2.4815 2.4821 2.7543 2.7543 3.0490 3.0490 3.0700 3.0700 3.2235 3.2236 6.6518 6.6521 6.6726 6.6735 6.7551 6.7556 7.0159 7.0171 7.3809 7.3816 7.4571 7.4592 8.5483 8.5496 8.7486 8.7504 8.9029 8.9063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.5657 ( 16975 PWs) bands (ev): -47.9010 -47.9010 -47.9010 -47.9010 -47.9010 -47.9010 -47.7613 -47.7613 -47.7612 -47.7612 -47.7612 -47.7612 -19.9495 -19.9494 -19.9489 -19.9488 -19.9481 -19.9480 -19.8189 -19.8186 -19.8178 -19.8175 -19.8163 -19.8157 -19.7756 -19.7756 -19.7743 -19.7742 -19.7734 -19.7729 -19.7652 -19.7652 -19.7647 -19.7647 -19.7636 -19.7636 -19.6437 -19.6436 -19.6417 -19.6417 -19.6402 -19.6402 -19.6326 -19.6326 -19.6324 -19.6323 -19.6321 -19.6321 -10.3275 -10.3275 -10.2973 -10.2973 -10.2643 -10.2643 -7.0907 -7.0907 -7.0417 -7.0417 -6.9944 -6.9944 -0.0669 -0.0668 0.0147 0.0149 0.0232 0.0232 0.0874 0.0875 0.1729 0.1731 0.3390 0.3392 0.4467 0.4472 0.5433 0.5435 0.8003 0.8004 2.0098 2.0101 2.2866 2.2873 2.3813 2.3816 2.5822 2.5826 2.5962 2.5963 2.8721 2.8721 4.9344 4.9344 4.9639 4.9640 5.0607 5.0607 7.5916 7.5921 7.9449 7.9454 8.0277 8.0290 8.4913 8.4922 8.8438 8.8449 8.8741 8.8766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0578 ev ! total energy = -710.27930303 Ry Harris-Foulkes estimate = -710.27930302 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -508.13696685 Ry hartree contribution = 279.84331014 Ry xc contribution = -119.73680107 Ry ewald contribution = -362.24884525 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaS.save init_run : 6.25s CPU 3.36s WALL ( 1 calls) electrons : 113.22s CPU 71.89s WALL ( 1 calls) Called by init_run: wfcinit : 4.81s CPU 2.51s WALL ( 1 calls) potinit : 0.20s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 90.38s CPU 59.50s WALL ( 9 calls) sum_band : 19.53s CPU 10.53s WALL ( 9 calls) v_of_rho : 0.15s CPU 0.08s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.14s CPU 0.07s WALL ( 9 calls) newd : 3.14s CPU 1.76s WALL ( 9 calls) mix_rho : 0.11s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.15s WALL ( 228 calls) cegterg : 86.62s CPU 57.55s WALL ( 108 calls) Called by sum_band: sum_band:bec : 2.85s CPU 1.43s WALL ( 108 calls) addusdens : 0.76s CPU 0.54s WALL ( 9 calls) Called by *egterg: h_psi : 64.05s CPU 38.66s WALL ( 507 calls) s_psi : 5.22s CPU 3.38s WALL ( 507 calls) g_psi : 0.10s CPU 0.06s WALL ( 387 calls) cdiaghg : 12.60s CPU 11.27s WALL ( 483 calls) cegterg:over : 2.42s CPU 2.15s WALL ( 387 calls) cegterg:upda : 2.68s CPU 1.86s WALL ( 387 calls) cegterg:last : 0.62s CPU 0.63s WALL ( 108 calls) cdiaghg:chol : 0.53s CPU 0.51s WALL ( 483 calls) cdiaghg:inve : 0.40s CPU 0.33s WALL ( 483 calls) cdiaghg:para : 0.70s CPU 0.72s WALL ( 966 calls) Called by h_psi: h_psi:vloc : 53.92s CPU 32.40s WALL ( 507 calls) h_psi:vnl : 9.99s CPU 6.16s WALL ( 507 calls) add_vuspsi : 5.39s CPU 3.31s WALL ( 507 calls) General routines calbec : 6.87s CPU 4.04s WALL ( 615 calls) fft : 0.43s CPU 0.26s WALL ( 273 calls) ffts : 0.13s CPU 0.06s WALL ( 72 calls) fftw : 64.01s CPU 37.65s WALL ( 145712 calls) interpolate : 0.20s CPU 0.11s WALL ( 72 calls) Parallel routines fft_scatter : 37.29s CPU 22.58s WALL ( 146057 calls) PWSCF : 2m 5.13s CPU 1m27.88s WALL This run was terminated on: 17:14:49 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=