Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6: 8:56 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 34 23 6 2754 1584 226 Max 35 24 7 2765 1606 239 Sum 2479 1723 475 198679 114971 16691 bravais-lattice index = 14 lattice parameter (alat) = 9.6565 a.u. unit-cell volume = 1552.1461 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 386.0000 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)= 9.656500 celldm(2)= 1.000000 celldm(3)= 1.990411 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 1.990411 ) 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 0.502409 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Pb 14.00 207.20000 Pb( 1.00) Na 9.00 22.98980 Na( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 = 2 180 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 inversion 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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 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 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 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1674696), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1674696), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1674696), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1674696), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1674696), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1674696), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1674696), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 198679 G-vectors FFT dimensions: ( 64, 64, 125) Smooth grid: 114971 G-vectors FFT dimensions: ( 54, 54, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 404, 100) NL pseudopotentials 0.47 Mb ( 202, 152) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2763) G-vector shells 0.01 Mb ( 1350) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.47 Mb ( 404, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.46 Mb ( 152, 2, 100) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 83.97093, renormalised to 84.00000 Starting wfc are 96 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 4.7 secs per-process dynamical memory: 48.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.2 total cpu time spent up to now is 18.7 secs total energy = -912.84889822 Ry Harris-Foulkes estimate = -912.88357357 Ry estimated scf accuracy < 0.09102914 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 2.2 total cpu time spent up to now is 24.5 secs total energy = -912.85934466 Ry Harris-Foulkes estimate = -912.86617522 Ry estimated scf accuracy < 0.01217205 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 4.0 total cpu time spent up to now is 32.0 secs total energy = -912.86257334 Ry Harris-Foulkes estimate = -912.86372234 Ry estimated scf accuracy < 0.00232566 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-06, avg # of iterations = 3.5 total cpu time spent up to now is 39.1 secs total energy = -912.86313079 Ry Harris-Foulkes estimate = -912.86314851 Ry estimated scf accuracy < 0.00008030 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-08, avg # of iterations = 3.5 total cpu time spent up to now is 46.1 secs total energy = -912.86314939 Ry Harris-Foulkes estimate = -912.86314928 Ry estimated scf accuracy < 0.00000082 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-10, avg # of iterations = 3.8 total cpu time spent up to now is 54.0 secs total energy = -912.86314978 Ry Harris-Foulkes estimate = -912.86314978 Ry estimated scf accuracy < 0.00000011 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 3.2 total cpu time spent up to now is 61.3 secs total energy = -912.86314977 Ry Harris-Foulkes estimate = -912.86314985 Ry estimated scf accuracy < 0.00000028 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 2.5 total cpu time spent up to now is 67.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14415 PWs) bands (ev): -71.3815 -71.3815 -71.3815 -71.3815 -47.6840 -47.6840 -47.6830 -47.6830 -47.6802 -47.6802 -47.6792 -47.6792 -38.3298 -38.3298 -38.3298 -38.3298 -38.0547 -38.0547 -38.0546 -38.0546 -38.0223 -38.0223 -38.0222 -38.0222 -19.7441 -19.7441 -19.7392 -19.7392 -19.7249 -19.7249 -19.7193 -19.7193 -19.5688 -19.5688 -19.5663 -19.5663 -19.5661 -19.5661 -19.5512 -19.5512 -19.5504 -19.5504 -19.5447 -19.5447 -19.5420 -19.5420 -19.5363 -19.5363 -12.5383 -12.5383 -12.5382 -12.5382 -12.5152 -12.5152 -12.5152 -12.5152 -9.9984 -9.9984 -9.9984 -9.9984 -9.9640 -9.9640 -9.9639 -9.9639 -9.9571 -9.9571 -9.9567 -9.9567 -3.6188 -3.6188 -3.4088 -3.4088 1.9445 1.9445 3.8415 3.8415 4.3356 4.3356 4.4493 4.4493 4.9595 4.9595 5.4104 5.4104 5.4547 5.4547 5.4698 5.4698 6.9558 6.9558 7.7908 7.7908 7.7979 7.7979 7.9433 7.9433 8.0224 8.0224 8.9719 8.9720 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 0.0058 0.0058 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1675 ( 14402 PWs) bands (ev): -71.3815 -71.3815 -71.3815 -71.3815 -47.6838 -47.6838 -47.6833 -47.6833 -47.6799 -47.6799 -47.6794 -47.6794 -38.3298 -38.3298 -38.3297 -38.3297 -38.0546 -38.0546 -38.0546 -38.0546 -38.0222 -38.0222 -38.0222 -38.0222 -19.7431 -19.7431 -19.7407 -19.7407 -19.7233 -19.7233 -19.7205 -19.7205 -19.5683 -19.5683 -19.5669 -19.5669 -19.5639 -19.5639 -19.5583 -19.5583 -19.5439 -19.5439 -19.5435 -19.5435 -19.5426 -19.5426 -19.5382 -19.5382 -12.5382 -12.5382 -12.5382 -12.5382 -12.5152 -12.5152 -12.5152 -12.5152 -9.9984 -9.9984 -9.9983 -9.9983 -9.9640 -9.9640 -9.9640 -9.9640 -9.9569 -9.9569 -9.9568 -9.9568 -3.5697 -3.5697 -3.4649 -3.4649 2.2551 2.2551 3.0711 3.0711 4.4599 4.4599 4.4625 4.4625 5.2641 5.2641 5.4244 5.4244 5.4402 5.4402 5.4467 5.4467 7.5698 7.5698 7.7786 7.7786 7.8173 7.8173 7.8452 7.8452 7.9054 7.9054 8.6294 8.6294 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 0.9963 0.9963 0.0021 0.0021 0.0007 0.0007 0.0004 0.0004 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 0.2309-0.0000 ( 14372 PWs) bands (ev): -71.3815 -71.3815 -71.3815 -71.3815 -47.6837 -47.6837 -47.6826 -47.6826 -47.6805 -47.6805 -47.6795 -47.6795 -38.3297 -38.3297 -38.3297 -38.3297 -38.0546 -38.0546 -38.0545 -38.0545 -38.0222 -38.0222 -38.0221 -38.0221 -19.7428 -19.7428 -19.7380 -19.7380 -19.7269 -19.7269 -19.7214 -19.7214 -19.5687 -19.5687 -19.5661 -19.5661 -19.5652 -19.5652 -19.5533 -19.5533 -19.5498 -19.5498 -19.5444 -19.5444 -19.5412 -19.5412 -19.5362 -19.5362 -12.5376 -12.5376 -12.5376 -12.5376 -12.5149 -12.5149 -12.5148 -12.5148 -9.9969 -9.9969 -9.9968 -9.9968 -9.9627 -9.9627 -9.9626 -9.9626 -9.9574 -9.9574 -9.9571 -9.9571 -3.4488 -3.4488 -3.2649 -3.2649 2.2068 2.2068 2.7578 2.7578 3.1060 3.1060 4.1454 4.1454 4.5165 4.5165 4.9277 4.9277 5.7159 5.7159 6.3851 6.3851 7.0548 7.0548 7.2293 7.2293 8.1395 8.1395 8.4369 8.4369 8.5718 8.5718 8.7236 8.7236 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 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1675 ( 14398 PWs) bands (ev): -71.3815 -71.3815 -71.3815 -71.3815 -47.6835 -47.6835 -47.6830 -47.6830 -47.6802 -47.6802 -47.6797 -47.6797 -38.3298 -38.3298 -38.3298 -38.3298 -38.0546 -38.0546 -38.0546 -38.0546 -38.0222 -38.0222 -38.0222 -38.0222 -19.7419 -19.7419 -19.7395 -19.7395 -19.7252 -19.7252 -19.7225 -19.7225 -19.5682 -19.5682 -19.5669 -19.5669 -19.5633 -19.5633 -19.5582 -19.5582 -19.5461 -19.5461 -19.5441 -19.5441 -19.5407 -19.5407 -19.5378 -19.5378 -12.5377 -12.5377 -12.5376 -12.5376 -12.5149 -12.5149 -12.5149 -12.5149 -9.9969 -9.9969 -9.9968 -9.9968 -9.9627 -9.9627 -9.9627 -9.9627 -9.9573 -9.9573 -9.9572 -9.9572 -3.4053 -3.4053 -3.3136 -3.3136 2.3930 2.3930 2.6791 2.6791 3.2172 3.2172 3.7180 3.7180 4.5366 4.5366 4.6843 4.6843 6.1262 6.1262 6.3533 6.3533 7.2983 7.2983 7.5237 7.5237 8.1061 8.1061 8.5288 8.5288 8.6660 8.6660 8.7197 8.7197 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 14356 PWs) bands (ev): -71.3815 -71.3815 -71.3815 -71.3815 -47.6829 -47.6829 -47.6819 -47.6819 -47.6812 -47.6812 -47.6802 -47.6802 -38.3297 -38.3297 -38.3297 -38.3297 -38.0546 -38.0546 -38.0545 -38.0545 -38.0221 -38.0221 -38.0221 -38.0221 -19.7397 -19.7397 -19.7348 -19.7348 -19.7312 -19.7312 -19.7260 -19.7260 -19.5698 -19.5698 -19.5645 -19.5645 -19.5631 -19.5631 -19.5560 -19.5560 -19.5501 -19.5501 -19.5441 -19.5441 -19.5408 -19.5408 -19.5358 -19.5358 -12.5368 -12.5368 -12.5367 -12.5367 -12.5143 -12.5143 -12.5143 -12.5143 -9.9949 -9.9949 -9.9947 -9.9947 -9.9604 -9.9604 -9.9603 -9.9603 -9.9578 -9.9578 -9.9577 -9.9577 -3.1011 -3.1011 -3.0034 -3.0034 1.5016 1.5016 1.7647 1.7647 3.1136 3.1136 3.8644 3.8644 4.1149 4.1149 4.5721 4.5721 5.6954 5.6954 5.8244 5.8244 6.0105 6.0105 7.3812 7.3812 7.5346 7.5346 8.3078 8.3078 8.6806 8.6806 9.4994 9.4994 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1675 ( 14355 PWs) bands (ev): -71.3815 -71.3815 -71.3815 -71.3815 -47.6828 -47.6828 -47.6823 -47.6823 -47.6808 -47.6808 -47.6804 -47.6804 -38.3298 -38.3298 -38.3297 -38.3297 -38.0546 -38.0546 -38.0545 -38.0545 -38.0221 -38.0221 -38.0221 -38.0221 -19.7388 -19.7388 -19.7367 -19.7367 -19.7293 -19.7293 -19.7270 -19.7270 -19.5689 -19.5689 -19.5666 -19.5666 -19.5610 -19.5610 -19.5577 -19.5577 -19.5484 -19.5484 -19.5455 -19.5455 -19.5392 -19.5392 -19.5369 -19.5369 -12.5367 -12.5367 -12.5367 -12.5367 -12.5143 -12.5143 -12.5143 -12.5143 -9.9948 -9.9948 -9.9947 -9.9947 -9.9605 -9.9605 -9.9604 -9.9604 -9.9577 -9.9577 -9.9576 -9.9576 -3.0771 -3.0771 -3.0282 -3.0282 1.5361 1.5361 1.6621 1.6621 3.4008 3.4008 3.8162 3.8162 4.1439 4.1439 4.4619 4.4619 5.3557 5.3557 5.7109 5.7109 6.3845 6.3845 6.7036 6.7036 8.0758 8.0758 8.6776 8.6776 9.1373 9.1373 9.3663 9.3663 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 0.2446 0.2446 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 14379 PWs) bands (ev): -71.3815 -71.3815 -71.3815 -71.3815 -47.6831 -47.6831 -47.6821 -47.6821 -47.6810 -47.6810 -47.6801 -47.6801 -38.3298 -38.3298 -38.3297 -38.3297 -38.0546 -38.0546 -38.0545 -38.0545 -38.0222 -38.0222 -38.0221 -38.0221 -19.7405 -19.7405 -19.7356 -19.7356 -19.7302 -19.7302 -19.7250 -19.7250 -19.5701 -19.5701 -19.5652 -19.5652 -19.5626 -19.5626 -19.5550 -19.5550 -19.5507 -19.5507 -19.5440 -19.5440 -19.5413 -19.5413 -19.5356 -19.5356 -12.5373 -12.5373 -12.5366 -12.5366 -12.5145 -12.5145 -12.5144 -12.5144 -9.9958 -9.9958 -9.9943 -9.9943 -9.9610 -9.9610 -9.9609 -9.9609 -9.9579 -9.9579 -9.9575 -9.9575 -3.1824 -3.1824 -3.0555 -3.0555 1.8776 1.8776 2.1282 2.1282 2.8834 2.8834 3.3997 3.3997 3.6489 3.6489 4.6407 4.6407 6.0869 6.0869 6.4811 6.4811 7.2840 7.2840 7.5233 7.5233 7.7541 7.7541 8.0515 8.0515 8.2666 8.2666 9.0800 9.0800 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.1675 ( 14377 PWs) bands (ev): -71.3815 -71.3815 -71.3815 -71.3815 -47.6829 -47.6829 -47.6824 -47.6824 -47.6807 -47.6807 -47.6802 -47.6802 -38.3298 -38.3298 -38.3297 -38.3297 -38.0546 -38.0546 -38.0546 -38.0546 -38.0222 -38.0222 -38.0221 -38.0221 -19.7397 -19.7397 -19.7374 -19.7374 -19.7283 -19.7283 -19.7260 -19.7260 -19.5698 -19.5698 -19.5656 -19.5656 -19.5617 -19.5617 -19.5572 -19.5572 -19.5493 -19.5493 -19.5436 -19.5436 -19.5412 -19.5412 -19.5362 -19.5362 -12.5372 -12.5372 -12.5366 -12.5366 -12.5145 -12.5145 -12.5144 -12.5144 -9.9958 -9.9958 -9.9942 -9.9942 -9.9611 -9.9611 -9.9609 -9.9609 -9.9578 -9.9578 -9.9575 -9.9575 -3.1517 -3.1517 -3.0882 -3.0882 1.8938 1.8938 2.0398 2.0398 3.1481 3.1481 3.3735 3.3735 3.6891 3.6891 4.2515 4.2515 6.3102 6.3102 6.4154 6.4154 7.4750 7.4750 7.6090 7.6090 7.7538 7.7538 8.0677 8.0677 8.2845 8.2845 8.4322 8.4322 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 14358 PWs) bands (ev): -71.3815 -71.3815 -71.3815 -71.3815 -47.6825 -47.6825 -47.6817 -47.6817 -47.6814 -47.6814 -47.6807 -47.6807 -38.3297 -38.3297 -38.3297 -38.3297 -38.0546 -38.0546 -38.0546 -38.0546 -38.0222 -38.0222 -38.0221 -38.0221 -19.7377 -19.7377 -19.7339 -19.7339 -19.7325 -19.7325 -19.7286 -19.7286 -19.5712 -19.5712 -19.5648 -19.5648 -19.5597 -19.5597 -19.5553 -19.5553 -19.5527 -19.5527 -19.5432 -19.5432 -19.5422 -19.5422 -19.5349 -19.5349 -12.5370 -12.5370 -12.5359 -12.5359 -12.5143 -12.5143 -12.5141 -12.5141 -9.9949 -9.9949 -9.9926 -9.9926 -9.9599 -9.9599 -9.9598 -9.9598 -9.9585 -9.9585 -9.9578 -9.9578 -2.9674 -2.9674 -2.9266 -2.9266 1.4340 1.4340 1.7937 1.7937 2.7781 2.7781 3.1169 3.1169 3.8276 3.8276 4.1282 4.1282 5.4026 5.4026 7.1146 7.1146 7.2743 7.2743 7.5682 7.5682 7.8517 7.8517 8.2053 8.2053 8.4520 8.4520 8.8757 8.8757 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 0.0102 0.0102 0.0000 0.0000 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 = 0.2000 0.5774 0.1675 ( 14351 PWs) bands (ev): -71.3815 -71.3815 -71.3815 -71.3815 -47.6824 -47.6824 -47.6820 -47.6820 -47.6811 -47.6811 -47.6808 -47.6808 -38.3297 -38.3297 -38.3297 -38.3297 -38.0546 -38.0546 -38.0546 -38.0546 -38.0221 -38.0221 -38.0221 -38.0221 -19.7370 -19.7370 -19.7354 -19.7354 -19.7309 -19.7309 -19.7292 -19.7292 -19.5708 -19.5708 -19.5655 -19.5655 -19.5593 -19.5593 -19.5556 -19.5556 -19.5522 -19.5522 -19.5439 -19.5439 -19.5415 -19.5415 -19.5351 -19.5351 -12.5370 -12.5370 -12.5359 -12.5359 -12.5143 -12.5143 -12.5141 -12.5141 -9.9949 -9.9949 -9.9926 -9.9926 -9.9602 -9.9602 -9.9599 -9.9599 -9.9581 -9.9581 -9.9577 -9.9577 -2.9569 -2.9569 -2.9365 -2.9365 1.4799 1.4799 1.7006 1.7006 2.7476 2.7476 3.0327 3.0327 4.1173 4.1173 4.3182 4.3182 5.5380 5.5380 6.2145 6.2145 6.9198 6.9198 7.4976 7.4976 7.6687 7.6687 7.8007 7.8007 9.4126 9.4126 9.5877 9.5877 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.1675 ( 14398 PWs) bands (ev): -71.3815 -71.3815 -71.3815 -71.3815 -47.6835 -47.6835 -47.6830 -47.6830 -47.6802 -47.6802 -47.6797 -47.6797 -38.3298 -38.3298 -38.3298 -38.3298 -38.0546 -38.0546 -38.0546 -38.0546 -38.0222 -38.0222 -38.0222 -38.0222 -19.7419 -19.7419 -19.7395 -19.7395 -19.7252 -19.7252 -19.7225 -19.7225 -19.5682 -19.5682 -19.5669 -19.5669 -19.5633 -19.5633 -19.5582 -19.5582 -19.5462 -19.5462 -19.5441 -19.5441 -19.5407 -19.5407 -19.5377 -19.5377 -12.5377 -12.5377 -12.5376 -12.5376 -12.5149 -12.5149 -12.5149 -12.5149 -9.9969 -9.9969 -9.9968 -9.9968 -9.9627 -9.9627 -9.9627 -9.9627 -9.9573 -9.9573 -9.9572 -9.9572 -3.4053 -3.4053 -3.3136 -3.3136 2.3930 2.3930 2.6791 2.6791 3.2172 3.2172 3.7180 3.7180 4.5366 4.5366 4.6843 4.6843 6.1262 6.1262 6.3533 6.3533 7.2983 7.2983 7.5237 7.5237 8.1061 8.1061 8.5288 8.5288 8.6660 8.6660 8.7197 8.7197 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1675 ( 14355 PWs) bands (ev): -71.3815 -71.3815 -71.3815 -71.3815 -47.6828 -47.6828 -47.6823 -47.6823 -47.6808 -47.6808 -47.6804 -47.6804 -38.3298 -38.3298 -38.3297 -38.3297 -38.0546 -38.0546 -38.0545 -38.0545 -38.0221 -38.0221 -38.0221 -38.0221 -19.7388 -19.7388 -19.7367 -19.7367 -19.7293 -19.7293 -19.7270 -19.7270 -19.5689 -19.5689 -19.5666 -19.5666 -19.5610 -19.5610 -19.5578 -19.5578 -19.5484 -19.5484 -19.5455 -19.5455 -19.5392 -19.5392 -19.5368 -19.5368 -12.5367 -12.5367 -12.5367 -12.5367 -12.5143 -12.5143 -12.5143 -12.5143 -9.9948 -9.9948 -9.9947 -9.9947 -9.9605 -9.9605 -9.9604 -9.9604 -9.9577 -9.9577 -9.9576 -9.9576 -3.0771 -3.0771 -3.0282 -3.0282 1.5361 1.5361 1.6621 1.6621 3.4008 3.4008 3.8162 3.8162 4.1439 4.1439 4.4619 4.4619 5.3557 5.3557 5.7109 5.7109 6.3845 6.3845 6.7035 6.7035 8.0758 8.0758 8.6776 8.6776 9.1373 9.1373 9.3662 9.3662 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 0.2444 0.2444 0.0000 0.0000 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 5.3404 ev ! total energy = -912.86314981 Ry Harris-Foulkes estimate = -912.86314981 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -672.06523067 Ry hartree contribution = 353.40983545 Ry xc contribution = -158.91827786 Ry ewald contribution = -435.28928606 Ry smearing contrib. (-TS) = -0.00019067 Ry convergence has been achieved in 8 iterations Writing output data file Na2MgPb.save init_run : 2.44s CPU 2.64s WALL ( 1 calls) electrons : 61.26s CPU 62.60s WALL ( 1 calls) Called by init_run: wfcinit : 2.02s CPU 2.05s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 52.51s CPU 53.07s WALL ( 9 calls) sum_band : 8.06s CPU 8.17s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.08s WALL ( 9 calls) newd : 0.54s CPU 0.57s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 228 calls) cegterg : 51.77s CPU 52.28s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.34s WALL ( 108 calls) addusdens : 0.44s CPU 0.46s WALL ( 9 calls) Called by *egterg: h_psi : 35.05s CPU 35.47s WALL ( 482 calls) s_psi : 0.90s CPU 0.95s WALL ( 482 calls) g_psi : 0.04s CPU 0.04s WALL ( 362 calls) cdiaghg : 12.54s CPU 12.58s WALL ( 458 calls) cegterg:over : 1.86s CPU 1.92s WALL ( 362 calls) cegterg:upda : 1.15s CPU 1.19s WALL ( 362 calls) cegterg:last : 0.50s CPU 0.50s WALL ( 108 calls) cdiaghg:chol : 0.46s CPU 0.47s WALL ( 458 calls) cdiaghg:inve : 0.35s CPU 0.34s WALL ( 458 calls) cdiaghg:para : 0.78s CPU 0.80s WALL ( 916 calls) Called by h_psi: h_psi:vloc : 32.98s CPU 33.34s WALL ( 482 calls) h_psi:vnl : 2.01s CPU 2.04s WALL ( 482 calls) add_vuspsi : 0.93s CPU 0.92s WALL ( 482 calls) General routines calbec : 1.50s CPU 1.54s WALL ( 590 calls) fft : 0.24s CPU 0.24s WALL ( 273 calls) ffts : 0.03s CPU 0.03s WALL ( 72 calls) fftw : 38.13s CPU 38.70s WALL ( 131248 calls) interpolate : 0.08s CPU 0.08s WALL ( 72 calls) Parallel routines fft_scatter : 25.15s CPU 25.42s WALL ( 131593 calls) PWSCF : 1m 9.85s CPU 1m13.32s WALL This run was terminated on: 6:10: 9 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=