Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 1 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), running on 72 processors 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 52 43 11 4696 3528 487 Max 53 44 12 4711 3544 496 Sum 3793 3115 847 338583 254587 35457 bravais-lattice index = 14 lattice parameter (alat) = 13.0230 a.u. unit-cell volume = 3436.7304 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 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)= 13.023047 celldm(2)= 1.000000 celldm(3)= 1.796706 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.796706 ) 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 0.556574 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 In 13.00 114.81800 In( 1.00) Na 9.00 22.98980 Na( 1.00) Cl 7.00 35.45300 Cl( 1.00) 6 Sym. Ops., with 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 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1855247), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1855247), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1855247), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1855247), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2886751 0.1855247), wk = 0.1250000 k( 10) = ( -0.2500000 -0.4330127 0.1855247), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.1250000 k( 10) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 338583 G-vectors FFT dimensions: ( 75, 75, 135) Smooth grid: 254587 G-vectors FFT dimensions: ( 72, 72, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.67 Mb ( 892, 196) NL pseudopotentials 3.81 Mb ( 446, 560) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.04 Mb ( 4705) G-vector shells 0.02 Mb ( 2269) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.67 Mb ( 892, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 3.35 Mb ( 560, 2, 196) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 163.95631, renormalised to 164.00000 Starting wfc are 192 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 18.9 secs per-process dynamical memory: 92.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.37E-04, avg # of iterations = 4.3 total cpu time spent up to now is 53.5 secs total energy = -1281.56640295 Ry Harris-Foulkes estimate = -1282.01185493 Ry estimated scf accuracy < 0.67342451 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 3.8 total cpu time spent up to now is 73.7 secs total energy = -1281.72347689 Ry Harris-Foulkes estimate = -1281.90750914 Ry estimated scf accuracy < 0.32860605 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 2.8 total cpu time spent up to now is 92.0 secs total energy = -1281.80489252 Ry Harris-Foulkes estimate = -1281.81274863 Ry estimated scf accuracy < 0.01723960 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 9.4 total cpu time spent up to now is 119.0 secs total energy = -1281.80930205 Ry Harris-Foulkes estimate = -1281.80942532 Ry estimated scf accuracy < 0.00127379 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-07, avg # of iterations = 2.7 total cpu time spent up to now is 136.4 secs total energy = -1281.80955332 Ry Harris-Foulkes estimate = -1281.80955324 Ry estimated scf accuracy < 0.00002337 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 3.1 total cpu time spent up to now is 156.4 secs total energy = -1281.80956562 Ry Harris-Foulkes estimate = -1281.80956502 Ry estimated scf accuracy < 0.00000268 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 2.5 total cpu time spent up to now is 173.2 secs total energy = -1281.80956655 Ry Harris-Foulkes estimate = -1281.80956645 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 2.2 total cpu time spent up to now is 191.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 31753 PWs) bands (ev): -48.0768 -48.0768 -48.0767 -48.0767 -48.0765 -48.0765 -48.0765 -48.0765 -47.8439 -47.8439 -47.8439 -47.8439 -20.1234 -20.1234 -20.1234 -20.1234 -20.1202 -20.1202 -20.1201 -20.1201 -19.9463 -19.9463 -19.9462 -19.9462 -19.9456 -19.9456 -19.9455 -19.9455 -19.9441 -19.9441 -19.9441 -19.9441 -19.9376 -19.9376 -19.9375 -19.9375 -19.8920 -19.8920 -19.8919 -19.8919 -19.7147 -19.7147 -19.7146 -19.7146 -19.7129 -19.7129 -19.7128 -19.7128 -12.5578 -12.5578 -12.5552 -12.5552 -12.5470 -12.5470 -12.5451 -12.5451 -12.3133 -12.3133 -12.1952 -12.1952 -11.8699 -11.8699 -11.7292 -11.7292 -11.7115 -11.7115 -11.7088 -11.7088 -11.7086 -11.7086 -11.7047 -11.7047 -11.5964 -11.5964 -11.5941 -11.5941 -11.5926 -11.5926 -11.5881 -11.5881 -11.1149 -11.1149 -11.1145 -11.1145 -10.5220 -10.5220 -10.5201 -10.5201 -10.5151 -10.5151 -10.5140 -10.5140 -3.3975 -3.3975 -3.2434 -3.2434 -1.3850 -1.3850 -1.3118 -1.3118 -1.2999 -1.2999 -1.2836 -1.2836 -1.2339 -1.2339 -1.2212 -1.2212 -0.9538 -0.9538 -0.5141 -0.5141 -0.4612 -0.4612 -0.4093 -0.4093 -0.3318 -0.3318 -0.2719 -0.2719 -0.1659 -0.1659 0.0832 0.0832 0.0833 0.0833 0.1122 0.1122 0.1380 0.1380 0.2846 0.2846 0.3029 0.3029 0.5225 0.5225 0.5698 0.5698 0.5948 0.5948 0.6243 0.6243 0.6290 0.6290 0.6329 0.6329 0.7168 0.7168 0.7394 0.7394 0.7873 0.7873 0.8204 0.8204 0.8348 0.8348 0.8429 0.8429 0.8504 0.8504 0.8627 0.8627 0.8986 0.8986 4.9937 4.9937 5.5632 5.5632 7.3824 7.3824 7.7643 7.7643 8.0831 8.0831 8.0848 8.0848 8.7538 8.7538 8.9517 8.9517 9.1784 9.1784 9.3641 9.3641 9.8192 9.8192 10.1653 10.1654 10.1906 10.1906 10.2401 10.2401 10.4124 10.4126 10.4199 10.4199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1855 ( 31693 PWs) bands (ev): -48.0768 -48.0768 -48.0767 -48.0767 -48.0765 -48.0765 -48.0765 -48.0765 -47.8439 -47.8439 -47.8439 -47.8439 -20.1233 -20.1233 -20.1233 -20.1233 -20.1202 -20.1202 -20.1201 -20.1201 -19.9462 -19.9462 -19.9461 -19.9461 -19.9456 -19.9456 -19.9455 -19.9455 -19.9440 -19.9440 -19.9440 -19.9440 -19.9376 -19.9376 -19.9376 -19.9376 -19.8919 -19.8919 -19.8919 -19.8919 -19.7146 -19.7146 -19.7146 -19.7146 -19.7128 -19.7128 -19.7128 -19.7128 -12.5571 -12.5571 -12.5559 -12.5559 -12.5465 -12.5465 -12.5456 -12.5456 -12.2896 -12.2896 -12.2325 -12.2325 -11.8270 -11.8270 -11.7584 -11.7584 -11.7109 -11.7109 -11.7095 -11.7095 -11.7077 -11.7077 -11.7059 -11.7059 -11.5958 -11.5958 -11.5947 -11.5947 -11.5915 -11.5915 -11.5892 -11.5892 -11.1148 -11.1148 -11.1146 -11.1146 -10.5215 -10.5215 -10.5206 -10.5206 -10.5148 -10.5148 -10.5143 -10.5143 -3.3593 -3.3593 -3.2822 -3.2822 -1.3737 -1.3737 -1.3373 -1.3373 -1.2777 -1.2777 -1.2607 -1.2607 -1.2439 -1.2439 -1.2284 -1.2284 -0.8908 -0.8908 -0.7118 -0.7118 -0.4813 -0.4813 -0.4308 -0.4308 -0.4268 -0.4268 -0.3749 -0.3749 0.1112 0.1112 0.1296 0.1296 0.1679 0.1679 0.2413 0.2413 0.2624 0.2624 0.3567 0.3567 0.3848 0.3848 0.5211 0.5211 0.5304 0.5304 0.5438 0.5438 0.5606 0.5606 0.5874 0.5874 0.5928 0.5928 0.6339 0.6339 0.7201 0.7201 0.7727 0.7727 0.7834 0.7834 0.8041 0.8041 0.8141 0.8141 0.8236 0.8236 0.8652 0.8652 0.8906 0.8906 5.1560 5.1560 5.4421 5.4421 7.4032 7.4032 7.5499 7.5499 8.1538 8.1538 8.2018 8.2018 8.8763 8.8763 9.0771 9.0771 9.1011 9.1011 9.3008 9.3008 9.8579 9.8579 10.0070 10.0070 10.2723 10.2723 10.3104 10.3109 10.3124 10.3125 10.3177 10.3178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 31825 PWs) bands (ev): -48.0767 -48.0767 -48.0767 -48.0767 -48.0766 -48.0766 -48.0765 -48.0765 -47.8439 -47.8439 -47.8439 -47.8439 -20.1230 -20.1230 -20.1230 -20.1230 -20.1207 -20.1207 -20.1206 -20.1206 -19.9465 -19.9465 -19.9464 -19.9464 -19.9463 -19.9463 -19.9462 -19.9462 -19.9427 -19.9427 -19.9426 -19.9426 -19.9382 -19.9382 -19.9382 -19.9382 -19.8920 -19.8920 -19.8920 -19.8920 -19.7148 -19.7148 -19.7147 -19.7147 -19.7129 -19.7129 -19.7129 -19.7129 -12.5609 -12.5609 -12.5596 -12.5596 -12.5481 -12.5481 -12.5470 -12.5470 -12.2663 -12.2663 -12.1714 -12.1714 -11.8343 -11.8343 -11.7508 -11.7508 -11.7318 -11.7318 -11.7283 -11.7283 -11.7232 -11.7232 -11.7061 -11.7061 -11.6037 -11.6037 -11.5994 -11.5994 -11.5967 -11.5967 -11.5906 -11.5906 -11.1151 -11.1151 -11.1144 -11.1144 -10.5325 -10.5325 -10.5300 -10.5300 -10.5152 -10.5152 -10.5127 -10.5127 -3.3555 -3.3555 -3.2351 -3.2351 -1.4611 -1.4611 -1.3631 -1.3631 -1.2580 -1.2580 -1.2415 -1.2415 -1.1854 -1.1854 -1.1681 -1.1681 -0.8292 -0.8292 -0.5637 -0.5637 -0.5209 -0.5209 -0.3323 -0.3323 -0.2972 -0.2972 -0.2234 -0.2234 -0.1212 -0.1212 0.0302 0.0302 0.0726 0.0726 0.2970 0.2970 0.3227 0.3227 0.3490 0.3490 0.3727 0.3727 0.4215 0.4215 0.4424 0.4424 0.4680 0.4680 0.5763 0.5763 0.5947 0.5947 0.6013 0.6013 0.6226 0.6226 0.6782 0.6782 0.6968 0.6968 0.7559 0.7559 0.7946 0.7946 0.8130 0.8130 0.8317 0.8317 0.8434 0.8434 0.8847 0.8847 5.2617 5.2617 5.5799 5.5799 7.5032 7.5032 8.1842 8.1842 8.4296 8.4296 8.4698 8.4698 8.6271 8.6271 8.9328 8.9328 9.0307 9.0307 9.2002 9.2002 9.4036 9.4036 9.5011 9.5011 9.6768 9.6768 9.9492 9.9492 10.0989 10.0989 10.2930 10.2931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1855 ( 31822 PWs) bands (ev): -48.0767 -48.0767 -48.0767 -48.0767 -48.0766 -48.0766 -48.0765 -48.0765 -47.8439 -47.8439 -47.8439 -47.8439 -20.1230 -20.1230 -20.1230 -20.1230 -20.1207 -20.1207 -20.1206 -20.1206 -19.9465 -19.9465 -19.9465 -19.9465 -19.9463 -19.9463 -19.9462 -19.9462 -19.9427 -19.9427 -19.9426 -19.9426 -19.9382 -19.9382 -19.9382 -19.9382 -19.8920 -19.8920 -19.8920 -19.8920 -19.7147 -19.7147 -19.7147 -19.7147 -19.7129 -19.7129 -19.7129 -19.7129 -12.5605 -12.5605 -12.5593 -12.5593 -12.5488 -12.5488 -12.5476 -12.5476 -12.2457 -12.2457 -12.1991 -12.1991 -11.8079 -11.8079 -11.7615 -11.7615 -11.7406 -11.7406 -11.7265 -11.7265 -11.7207 -11.7207 -11.7101 -11.7101 -11.6033 -11.6033 -11.5995 -11.5995 -11.5955 -11.5955 -11.5919 -11.5919 -11.1151 -11.1151 -11.1144 -11.1144 -10.5309 -10.5309 -10.5264 -10.5264 -10.5189 -10.5189 -10.5145 -10.5145 -3.3257 -3.3257 -3.2655 -3.2655 -1.4287 -1.4287 -1.3652 -1.3652 -1.2859 -1.2859 -1.2402 -1.2402 -1.2121 -1.2121 -1.1713 -1.1713 -0.7590 -0.7590 -0.6301 -0.6301 -0.5290 -0.5290 -0.4575 -0.4575 -0.2893 -0.2893 -0.2061 -0.2061 -0.0229 -0.0229 0.1233 0.1233 0.2163 0.2163 0.2597 0.2597 0.2810 0.2810 0.3327 0.3327 0.3620 0.3620 0.3932 0.3932 0.4717 0.4717 0.5003 0.5003 0.5377 0.5377 0.5782 0.5782 0.6006 0.6006 0.6263 0.6263 0.6496 0.6496 0.6786 0.6786 0.7450 0.7450 0.7765 0.7765 0.8041 0.8041 0.8287 0.8287 0.8535 0.8535 0.8730 0.8730 5.3495 5.3495 5.5082 5.5082 7.5950 7.5950 7.8931 7.8931 8.5102 8.5102 8.5484 8.5484 8.7292 8.7292 8.8304 8.8304 9.0756 9.0756 9.1797 9.1797 9.4535 9.4535 9.5745 9.5745 9.7006 9.7006 9.8744 9.8744 10.1742 10.1742 10.2520 10.2520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 31878 PWs) bands (ev): -48.0767 -48.0767 -48.0766 -48.0766 -48.0766 -48.0766 -48.0766 -48.0766 -47.8439 -47.8439 -47.8439 -47.8439 -20.1225 -20.1225 -20.1224 -20.1224 -20.1214 -20.1214 -20.1213 -20.1213 -19.9469 -19.9469 -19.9468 -19.9468 -19.9466 -19.9466 -19.9464 -19.9464 -19.9413 -19.9413 -19.9412 -19.9412 -19.9392 -19.9392 -19.9392 -19.9392 -19.8920 -19.8920 -19.8920 -19.8920 -19.7148 -19.7148 -19.7148 -19.7148 -19.7129 -19.7129 -19.7129 -19.7129 -12.5640 -12.5640 -12.5638 -12.5638 -12.5497 -12.5497 -12.5485 -12.5485 -12.1961 -12.1961 -12.1593 -12.1593 -11.7921 -11.7921 -11.7865 -11.7865 -11.7640 -11.7640 -11.7394 -11.7394 -11.7390 -11.7390 -11.7104 -11.7104 -11.6066 -11.6066 -11.6058 -11.6058 -11.5995 -11.5995 -11.5938 -11.5938 -11.1149 -11.1149 -11.1147 -11.1147 -10.5422 -10.5422 -10.5365 -10.5365 -10.5185 -10.5185 -10.5131 -10.5131 -3.2962 -3.2962 -3.2394 -3.2394 -1.5200 -1.5200 -1.3331 -1.3331 -1.2350 -1.2350 -1.1779 -1.1779 -1.1393 -1.1393 -1.1241 -1.1241 -0.7385 -0.7385 -0.6903 -0.6903 -0.4400 -0.4400 -0.3612 -0.3612 -0.2331 -0.2331 -0.1398 -0.1398 -0.1340 -0.1340 -0.0084 -0.0084 0.0139 0.0139 0.2802 0.2802 0.3312 0.3312 0.3543 0.3543 0.3573 0.3573 0.4155 0.4155 0.4456 0.4456 0.4653 0.4653 0.4743 0.4743 0.5535 0.5535 0.5831 0.5831 0.6250 0.6250 0.6326 0.6326 0.6683 0.6683 0.6945 0.6945 0.7679 0.7679 0.7975 0.7975 0.8059 0.8059 0.8935 0.8935 0.9042 0.9042 5.4692 5.4692 5.5513 5.5513 8.1585 8.1585 8.1785 8.1785 8.3360 8.3360 8.4141 8.4141 8.7244 8.7244 8.9226 8.9226 8.9569 8.9569 9.0570 9.0570 9.4097 9.4097 9.5247 9.5247 9.6625 9.6625 9.7788 9.7789 9.8524 9.8525 9.9551 9.9551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1855 ( 31842 PWs) bands (ev): -48.0767 -48.0767 -48.0766 -48.0766 -48.0766 -48.0766 -48.0766 -48.0766 -47.8439 -47.8439 -47.8439 -47.8439 -20.1224 -20.1224 -20.1224 -20.1224 -20.1214 -20.1214 -20.1213 -20.1213 -19.9468 -19.9468 -19.9468 -19.9468 -19.9465 -19.9465 -19.9464 -19.9464 -19.9412 -19.9412 -19.9412 -19.9412 -19.9392 -19.9392 -19.9392 -19.9392 -19.8920 -19.8920 -19.8920 -19.8920 -19.7148 -19.7148 -19.7148 -19.7148 -19.7129 -19.7129 -19.7129 -19.7129 -12.5642 -12.5642 -12.5622 -12.5622 -12.5512 -12.5512 -12.5491 -12.5491 -12.1856 -12.1856 -12.1669 -12.1669 -11.8116 -11.8116 -11.7931 -11.7931 -11.7497 -11.7497 -11.7329 -11.7329 -11.7302 -11.7302 -11.7157 -11.7157 -11.6071 -11.6071 -11.6051 -11.6051 -11.5987 -11.5987 -11.5951 -11.5951 -11.1148 -11.1148 -11.1148 -11.1148 -10.5393 -10.5393 -10.5318 -10.5318 -10.5233 -10.5233 -10.5161 -10.5161 -3.2820 -3.2820 -3.2536 -3.2536 -1.4768 -1.4768 -1.3763 -1.3763 -1.2610 -1.2610 -1.2183 -1.2183 -1.1462 -1.1462 -1.1078 -1.1078 -0.6573 -0.6573 -0.6407 -0.6407 -0.4586 -0.4586 -0.3650 -0.3650 -0.2218 -0.2218 -0.1568 -0.1568 -0.0601 -0.0601 -0.0319 -0.0319 0.0860 0.0860 0.1030 0.1030 0.1784 0.1784 0.3057 0.3057 0.3657 0.3657 0.4189 0.4189 0.4714 0.4714 0.5206 0.5206 0.5276 0.5276 0.5611 0.5611 0.5800 0.5800 0.5936 0.5936 0.6624 0.6624 0.6683 0.6683 0.7179 0.7179 0.7634 0.7634 0.8291 0.8291 0.8344 0.8344 0.8909 0.8909 0.8943 0.8943 5.4852 5.4852 5.5264 5.5264 8.0828 8.0828 8.2049 8.2049 8.3225 8.3225 8.5172 8.5172 8.6725 8.6725 8.7201 8.7201 9.0209 9.0209 9.0607 9.0607 9.5543 9.5543 9.6778 9.6779 9.7195 9.7195 9.8310 9.8310 9.8751 9.8751 9.9846 9.9846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 31851 PWs) bands (ev): -48.0767 -48.0767 -48.0766 -48.0766 -48.0766 -48.0766 -48.0766 -48.0766 -47.8439 -47.8439 -47.8439 -47.8439 -20.1224 -20.1224 -20.1224 -20.1224 -20.1214 -20.1214 -20.1213 -20.1213 -19.9472 -19.9472 -19.9471 -19.9471 -19.9461 -19.9461 -19.9460 -19.9460 -19.9414 -19.9414 -19.9413 -19.9413 -19.9392 -19.9392 -19.9391 -19.9391 -19.8920 -19.8920 -19.8920 -19.8920 -19.7148 -19.7148 -19.7147 -19.7147 -19.7129 -19.7129 -19.7129 -19.7129 -12.5662 -12.5662 -12.5611 -12.5611 -12.5497 -12.5497 -12.5488 -12.5488 -12.2012 -12.2012 -12.1560 -12.1560 -11.7908 -11.7908 -11.7806 -11.7806 -11.7596 -11.7596 -11.7417 -11.7417 -11.7311 -11.7311 -11.7244 -11.7244 -11.6101 -11.6101 -11.6036 -11.6036 -11.5997 -11.5997 -11.5943 -11.5943 -11.1152 -11.1152 -11.1144 -11.1144 -10.5463 -10.5463 -10.5307 -10.5307 -10.5189 -10.5189 -10.5144 -10.5144 -3.2945 -3.2945 -3.2375 -3.2375 -1.4398 -1.4398 -1.3827 -1.3827 -1.2292 -1.2292 -1.1921 -1.1921 -1.1666 -1.1666 -1.1499 -1.1499 -0.6621 -0.6621 -0.6226 -0.6226 -0.5524 -0.5524 -0.4169 -0.4169 -0.2939 -0.2939 -0.2804 -0.2804 -0.0111 -0.0111 0.0868 0.0868 0.1051 0.1051 0.1659 0.1659 0.3107 0.3107 0.3206 0.3206 0.3620 0.3620 0.4325 0.4325 0.4642 0.4642 0.5091 0.5091 0.5270 0.5270 0.5510 0.5510 0.5639 0.5639 0.5870 0.5870 0.6345 0.6345 0.6454 0.6454 0.7341 0.7341 0.7647 0.7647 0.8143 0.8143 0.8453 0.8453 0.8784 0.8784 0.9063 0.9063 5.4469 5.4469 5.5436 5.5436 7.8774 7.8774 8.3500 8.3500 8.4442 8.4442 8.5564 8.5564 8.6559 8.6559 8.7020 8.7020 8.9951 8.9951 9.0630 9.0630 9.1028 9.1028 9.3789 9.3789 9.6939 9.6939 9.8726 9.8726 9.9913 9.9914 10.0489 10.0490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1855 ( 31853 PWs) bands (ev): -48.0767 -48.0767 -48.0766 -48.0766 -48.0766 -48.0766 -48.0766 -48.0766 -47.8439 -47.8439 -47.8439 -47.8439 -20.1224 -20.1224 -20.1224 -20.1224 -20.1214 -20.1214 -20.1213 -20.1213 -19.9472 -19.9472 -19.9471 -19.9471 -19.9461 -19.9461 -19.9460 -19.9460 -19.9414 -19.9414 -19.9414 -19.9414 -19.9392 -19.9392 -19.9391 -19.9391 -19.8920 -19.8920 -19.8920 -19.8920 -19.7148 -19.7148 -19.7148 -19.7148 -19.7129 -19.7129 -19.7129 -19.7129 -12.5633 -12.5633 -12.5614 -12.5614 -12.5527 -12.5527 -12.5494 -12.5494 -12.1878 -12.1878 -12.1670 -12.1670 -11.7969 -11.7969 -11.7831 -11.7831 -11.7597 -11.7597 -11.7546 -11.7546 -11.7254 -11.7254 -11.7101 -11.7101 -11.6078 -11.6078 -11.6039 -11.6039 -11.6016 -11.6016 -11.5940 -11.5940 -11.1152 -11.1152 -11.1144 -11.1144 -10.5351 -10.5351 -10.5307 -10.5307 -10.5253 -10.5253 -10.5194 -10.5194 -3.2793 -3.2793 -3.2526 -3.2526 -1.4368 -1.4368 -1.3871 -1.3871 -1.2563 -1.2563 -1.1976 -1.1976 -1.1726 -1.1726 -1.1200 -1.1200 -0.6331 -0.6331 -0.5723 -0.5723 -0.5213 -0.5213 -0.4987 -0.4987 -0.3126 -0.3126 -0.2947 -0.2947 0.0467 0.0467 0.0761 0.0761 0.1175 0.1175 0.1954 0.1954 0.2368 0.2368 0.2787 0.2787 0.3898 0.3898 0.3970 0.3970 0.4362 0.4362 0.4812 0.4812 0.5278 0.5278 0.5422 0.5422 0.5659 0.5659 0.6108 0.6108 0.6665 0.6665 0.6936 0.6936 0.7503 0.7503 0.7793 0.7793 0.8094 0.8094 0.8536 0.8536 0.8710 0.8710 0.8881 0.8881 5.4652 5.4652 5.5213 5.5213 8.1154 8.1154 8.1420 8.1420 8.2927 8.2927 8.4201 8.4201 8.6197 8.6197 8.7250 8.7250 8.9983 8.9983 9.1313 9.1313 9.3752 9.3752 9.4143 9.4143 9.7873 9.7873 9.8815 9.8816 9.9531 9.9532 10.0952 10.0953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2887 0.1855 ( 31822 PWs) bands (ev): -48.0767 -48.0767 -48.0767 -48.0767 -48.0766 -48.0766 -48.0765 -48.0765 -47.8439 -47.8439 -47.8439 -47.8439 -20.1230 -20.1230 -20.1230 -20.1230 -20.1207 -20.1207 -20.1206 -20.1206 -19.9465 -19.9465 -19.9465 -19.9465 -19.9463 -19.9463 -19.9462 -19.9462 -19.9427 -19.9427 -19.9426 -19.9426 -19.9382 -19.9382 -19.9382 -19.9382 -19.8920 -19.8920 -19.8920 -19.8920 -19.7147 -19.7147 -19.7147 -19.7147 -19.7129 -19.7129 -19.7129 -19.7129 -12.5605 -12.5605 -12.5593 -12.5593 -12.5488 -12.5488 -12.5476 -12.5476 -12.2457 -12.2457 -12.1991 -12.1991 -11.8079 -11.8079 -11.7615 -11.7615 -11.7406 -11.7406 -11.7265 -11.7265 -11.7207 -11.7207 -11.7101 -11.7101 -11.6033 -11.6033 -11.5995 -11.5995 -11.5955 -11.5955 -11.5919 -11.5919 -11.1151 -11.1151 -11.1144 -11.1144 -10.5309 -10.5309 -10.5264 -10.5264 -10.5189 -10.5189 -10.5145 -10.5145 -3.3257 -3.3257 -3.2655 -3.2655 -1.4287 -1.4287 -1.3652 -1.3652 -1.2859 -1.2859 -1.2402 -1.2402 -1.2121 -1.2121 -1.1713 -1.1713 -0.7590 -0.7590 -0.6301 -0.6301 -0.5290 -0.5290 -0.4575 -0.4575 -0.2893 -0.2893 -0.2061 -0.2061 -0.0229 -0.0229 0.1233 0.1233 0.2163 0.2163 0.2597 0.2597 0.2810 0.2810 0.3327 0.3327 0.3620 0.3620 0.3932 0.3932 0.4717 0.4717 0.5003 0.5003 0.5377 0.5377 0.5782 0.5782 0.6006 0.6006 0.6263 0.6263 0.6496 0.6496 0.6786 0.6786 0.7450 0.7450 0.7765 0.7765 0.8041 0.8041 0.8287 0.8287 0.8535 0.8535 0.8730 0.8730 5.3495 5.3495 5.5082 5.5082 7.5950 7.5950 7.8931 7.8931 8.5102 8.5102 8.5484 8.5484 8.7292 8.7292 8.8304 8.8304 9.0756 9.0756 9.1797 9.1797 9.4535 9.4535 9.5745 9.5745 9.7006 9.7006 9.8744 9.8744 10.1742 10.1742 10.2519 10.2520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.1855 ( 31853 PWs) bands (ev): -48.0767 -48.0767 -48.0766 -48.0766 -48.0766 -48.0766 -48.0766 -48.0766 -47.8439 -47.8439 -47.8439 -47.8439 -20.1224 -20.1224 -20.1224 -20.1224 -20.1214 -20.1214 -20.1213 -20.1213 -19.9472 -19.9472 -19.9471 -19.9471 -19.9461 -19.9461 -19.9460 -19.9460 -19.9414 -19.9414 -19.9413 -19.9413 -19.9392 -19.9392 -19.9391 -19.9391 -19.8920 -19.8920 -19.8920 -19.8920 -19.7148 -19.7148 -19.7148 -19.7148 -19.7129 -19.7129 -19.7129 -19.7129 -12.5662 -12.5662 -12.5610 -12.5610 -12.5501 -12.5501 -12.5489 -12.5489 -12.1904 -12.1904 -12.1657 -12.1657 -11.7944 -11.7944 -11.7870 -11.7870 -11.7593 -11.7593 -11.7441 -11.7441 -11.7249 -11.7249 -11.7194 -11.7194 -11.6097 -11.6097 -11.6027 -11.6027 -11.6006 -11.6006 -11.5942 -11.5942 -11.1152 -11.1152 -11.1144 -11.1144 -10.5449 -10.5449 -10.5291 -10.5291 -10.5208 -10.5208 -10.5158 -10.5158 -3.2812 -3.2812 -3.2509 -3.2509 -1.3823 -1.3823 -1.3740 -1.3740 -1.2827 -1.2827 -1.2577 -1.2577 -1.2158 -1.2158 -1.1189 -1.1189 -0.6118 -0.6118 -0.5823 -0.5823 -0.5075 -0.5075 -0.3291 -0.3291 -0.2385 -0.2385 -0.1972 -0.1972 -0.1071 -0.1071 -0.0446 -0.0446 0.0282 0.0282 0.0870 0.0870 0.2121 0.2121 0.2618 0.2618 0.3912 0.3912 0.4625 0.4625 0.4896 0.4896 0.5020 0.5020 0.5351 0.5351 0.5630 0.5630 0.6111 0.6111 0.6274 0.6274 0.6356 0.6356 0.6790 0.6790 0.7469 0.7469 0.7742 0.7742 0.8251 0.8251 0.8552 0.8552 0.8800 0.8800 0.8989 0.8989 5.4690 5.4690 5.5090 5.5090 7.8449 7.8449 8.2845 8.2845 8.3206 8.3206 8.5536 8.5536 8.8348 8.8348 8.8747 8.8747 8.9250 8.9250 8.9854 8.9854 9.1061 9.1061 9.4314 9.4314 9.7599 9.7599 9.8979 9.8979 10.0232 10.0233 10.0663 10.0663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.1283 ev ! total energy = -1281.80956664 Ry Harris-Foulkes estimate = -1281.80956662 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -759.80609816 Ry hartree contribution = 443.06900310 Ry xc contribution = -312.09712538 Ry ewald contribution = -652.97534621 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Na3InCl6.save init_run : 5.44s CPU 5.63s WALL ( 1 calls) electrons : 169.38s CPU 172.46s WALL ( 1 calls) Called by init_run: wfcinit : 4.74s CPU 4.82s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 148.06s CPU 149.64s WALL ( 9 calls) sum_band : 19.21s CPU 19.99s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.09s CPU 0.09s WALL ( 9 calls) newd : 2.05s CPU 2.80s WALL ( 9 calls) mix_rho : 0.09s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.46s WALL ( 190 calls) cegterg : 140.46s CPU 141.98s WALL ( 90 calls) Called by sum_band: sum_band:bec : 1.73s CPU 1.74s WALL ( 90 calls) addusdens : 0.98s CPU 1.63s WALL ( 9 calls) Called by *egterg: h_psi : 85.57s CPU 86.46s WALL ( 463 calls) s_psi : 12.35s CPU 12.32s WALL ( 463 calls) g_psi : 0.18s CPU 0.18s WALL ( 363 calls) cdiaghg : 25.54s CPU 25.60s WALL ( 443 calls) cegterg:over : 7.91s CPU 7.97s WALL ( 363 calls) cegterg:upda : 6.19s CPU 6.28s WALL ( 363 calls) cegterg:last : 2.56s CPU 2.54s WALL ( 90 calls) cdiaghg:chol : 1.33s CPU 1.37s WALL ( 443 calls) cdiaghg:inve : 1.08s CPU 1.07s WALL ( 443 calls) cdiaghg:para : 2.18s CPU 2.17s WALL ( 886 calls) Called by h_psi: h_psi:vloc : 63.68s CPU 64.41s WALL ( 463 calls) h_psi:vnl : 21.39s CPU 21.49s WALL ( 463 calls) add_vuspsi : 10.60s CPU 10.68s WALL ( 463 calls) General routines calbec : 14.71s CPU 14.74s WALL ( 553 calls) fft : 0.25s CPU 0.27s WALL ( 273 calls) ffts : 0.06s CPU 0.05s WALL ( 72 calls) fftw : 71.63s CPU 72.66s WALL ( 223800 calls) interpolate : 0.11s CPU 0.12s WALL ( 72 calls) Parallel routines fft_scatter : 33.69s CPU 34.96s WALL ( 224145 calls) PWSCF : 3m 6.47s CPU 3m22.56s WALL This run was terminated on: 9:32:23 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=