Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:22:57 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 25 7 1396 1048 165 Max 31 26 11 1409 1068 168 Sum 1109 933 277 50529 38129 5965 bravais-lattice index = 14 lattice parameter (alat) = 6.5762 a.u. unit-cell volume = 514.0503 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 6.576246 celldm(2)= 1.000000 celldm(3)= 1.807471 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.807471 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.553259 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Al 3.00 26.98150 Al( 1.00) 16 Sym. Ops., with 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1383148), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2766296), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1383148), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2766296), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1383148), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2766296), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1383148), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2766296), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1383148), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2766296), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1383148), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2766296), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1383148), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2766296), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1383148), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2766296), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1383148), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2766296), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1383148), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2766296), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 50529 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 38129 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 260, 48) NL pseudopotentials 0.21 Mb ( 130, 104) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1409) G-vector shells 0.01 Mb ( 713) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 260, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.15 Mb ( 104, 2, 48) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 39.99145, renormalised to 40.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 28.8 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 total cpu time spent up to now is 5.7 secs total energy = -297.69693104 Ry Harris-Foulkes estimate = -298.17484380 Ry estimated scf accuracy < 0.67254861 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 2.4 total cpu time spent up to now is 8.4 secs total energy = -297.86075935 Ry Harris-Foulkes estimate = -298.12293117 Ry estimated scf accuracy < 0.52131375 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 2.0 total cpu time spent up to now is 10.8 secs total energy = -297.97078998 Ry Harris-Foulkes estimate = -297.97605030 Ry estimated scf accuracy < 0.01108685 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-05, avg # of iterations = 3.3 total cpu time spent up to now is 13.8 secs total energy = -297.97378133 Ry Harris-Foulkes estimate = -297.97510478 Ry estimated scf accuracy < 0.00351451 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-06, avg # of iterations = 2.7 total cpu time spent up to now is 16.4 secs total energy = -297.97434637 Ry Harris-Foulkes estimate = -297.97436195 Ry estimated scf accuracy < 0.00004364 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 3.5 total cpu time spent up to now is 19.0 secs total energy = -297.97434928 Ry Harris-Foulkes estimate = -297.97435320 Ry estimated scf accuracy < 0.00001015 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 2.0 total cpu time spent up to now is 21.4 secs total energy = -297.97435128 Ry Harris-Foulkes estimate = -297.97435123 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-10, avg # of iterations = 3.1 total cpu time spent up to now is 24.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4807 PWs) bands (ev): -47.9519 -47.9519 -21.8644 -21.8644 -20.4429 -20.4429 -19.9744 -19.9744 -19.8071 -19.8071 -19.7762 -19.7762 -18.8913 -18.8913 -18.8328 -18.8328 -4.7175 -4.7175 -4.7050 -4.7050 -2.9942 -2.9942 -1.8973 -1.8973 -1.1318 -1.1318 -0.9390 -0.9390 -0.9055 -0.9055 0.0937 0.0937 0.1323 0.1323 0.1557 0.1557 0.2090 0.2090 0.2231 0.2231 6.6275 6.6275 10.8651 10.8651 11.7828 11.7828 14.1030 14.1030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1383 ( 4743 PWs) bands (ev): -47.9518 -47.9518 -21.8632 -21.8632 -20.4429 -20.4429 -19.9730 -19.9730 -19.8053 -19.8053 -19.7760 -19.7760 -18.9657 -18.9657 -18.7619 -18.7619 -4.7163 -4.7163 -4.7038 -4.7038 -3.1296 -3.1296 -1.5349 -1.5349 -1.1323 -1.1323 -0.9389 -0.9389 -0.9054 -0.9054 -0.1202 -0.1202 -0.0141 -0.0141 0.0213 0.0213 0.2995 0.2995 0.3363 0.3363 6.9619 6.9619 9.7612 9.7612 12.7680 12.7680 14.4928 14.4932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2766 ( 4734 PWs) bands (ev): -47.9518 -47.9518 -21.8621 -21.8621 -20.4429 -20.4429 -19.9718 -19.9718 -19.8036 -19.8036 -19.7759 -19.7759 -19.0069 -19.0069 -18.7243 -18.7243 -4.7152 -4.7152 -4.7026 -4.7026 -3.2303 -3.2303 -1.1329 -1.1329 -0.9401 -0.9401 -0.9054 -0.9054 -0.8777 -0.8777 -0.7383 -0.7383 -0.0756 -0.0756 -0.0383 -0.0383 0.3605 0.3605 0.3979 0.3979 7.4684 7.4684 8.9039 8.9039 13.2732 13.2732 15.3461 15.3463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 4775 PWs) bands (ev): -47.9516 -47.9516 -21.7882 -21.7882 -20.5004 -20.5004 -19.9755 -19.9755 -19.8080 -19.8080 -19.7814 -19.7814 -18.8875 -18.8875 -18.8295 -18.8295 -4.7573 -4.7573 -4.6360 -4.6360 -2.9436 -2.9436 -1.8485 -1.8485 -1.3194 -1.3194 -1.0665 -1.0665 -1.0334 -1.0334 -0.0351 -0.0351 0.0336 0.0336 0.1247 0.1247 0.2134 0.2134 0.3797 0.3797 7.0209 7.0209 11.1024 11.1024 12.0066 12.0066 13.9762 13.9762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1383 ( 4770 PWs) bands (ev): -47.9516 -47.9516 -21.7870 -21.7870 -20.5004 -20.5004 -19.9748 -19.9748 -19.8069 -19.8069 -19.7816 -19.7816 -18.9528 -18.9528 -18.7668 -18.7668 -4.7481 -4.7481 -4.6348 -4.6348 -3.0690 -3.0690 -1.5718 -1.5718 -1.3240 -1.3240 -1.0607 -1.0607 -1.0140 -1.0140 -0.2626 -0.2626 0.0119 0.0119 0.1372 0.1372 0.2734 0.2734 0.3300 0.3300 7.3087 7.3087 10.0516 10.0516 12.9982 12.9982 14.2066 14.2066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2766 ( 4768 PWs) bands (ev): -47.9516 -47.9516 -21.7858 -21.7858 -20.5004 -20.5004 -19.9740 -19.9740 -19.8057 -19.8057 -19.7819 -19.7819 -18.9896 -18.9896 -18.7327 -18.7327 -4.7386 -4.7386 -4.6336 -4.6336 -3.1667 -3.1667 -1.3738 -1.3738 -1.2459 -1.2459 -1.0551 -1.0551 -0.8147 -0.8147 -0.6585 -0.6585 -0.0485 -0.0485 0.1089 0.1089 0.2619 0.2619 0.3898 0.3898 7.7306 7.7306 9.2731 9.2731 13.5501 13.5501 14.3868 14.3868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 4757 PWs) bands (ev): -47.9509 -47.9509 -21.5781 -21.5781 -20.6699 -20.6699 -19.9803 -19.9803 -19.8151 -19.8151 -19.7858 -19.7858 -18.8789 -18.8789 -18.8218 -18.8218 -4.8387 -4.8387 -4.4473 -4.4473 -2.7984 -2.7984 -1.8458 -1.8458 -1.7382 -1.7382 -1.3744 -1.3744 -1.2417 -1.2417 -0.2882 -0.2882 -0.0559 -0.0559 0.1505 0.1505 0.2286 0.2286 0.4952 0.4952 8.0250 8.0250 11.7558 11.7558 12.3663 12.3663 12.8798 12.8798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1383 ( 4780 PWs) bands (ev): -47.9509 -47.9509 -21.5767 -21.5767 -20.6697 -20.6697 -19.9806 -19.9806 -19.8156 -19.8156 -19.7858 -19.7858 -18.9248 -18.9248 -18.7770 -18.7770 -4.8149 -4.8149 -4.4460 -4.4460 -2.9020 -2.9020 -1.8598 -1.8598 -1.7050 -1.7050 -1.3735 -1.3735 -1.0716 -1.0716 -0.2899 -0.2899 -0.0784 -0.0784 0.0363 0.0363 0.3426 0.3426 0.3875 0.3875 8.2222 8.2222 10.8495 10.8495 12.7078 12.7078 13.6595 13.6596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2766 ( 4768 PWs) bands (ev): -47.9509 -47.9509 -21.5753 -21.5753 -20.6695 -20.6695 -19.9808 -19.9808 -19.8160 -19.8160 -19.7858 -19.7858 -18.9519 -18.9519 -18.7509 -18.7509 -4.7900 -4.7900 -4.4447 -4.4447 -2.9911 -2.9911 -1.9001 -1.9001 -1.6639 -1.6639 -1.3733 -1.3733 -0.7840 -0.7840 -0.4834 -0.4834 -0.0247 -0.0247 0.0285 0.0285 0.2262 0.2262 0.4064 0.4064 8.4861 8.4861 10.2482 10.2482 12.8890 12.8891 14.1216 14.1216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 4765 PWs) bands (ev): -47.9504 -47.9504 -21.2932 -21.2932 -20.9234 -20.9234 -19.9862 -19.9862 -19.8229 -19.8229 -19.7845 -19.7845 -18.8719 -18.8719 -18.8155 -18.8155 -4.8832 -4.8832 -4.2664 -4.2664 -2.5822 -2.5822 -2.1471 -2.1471 -2.0050 -2.0050 -1.6554 -1.6554 -1.2593 -1.2593 -0.4994 -0.4994 -0.0199 -0.0199 0.1713 0.1713 0.2419 0.2419 0.5028 0.5028 9.3576 9.3576 10.9818 10.9818 12.6067 12.6067 13.3874 13.3874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1383 ( 4767 PWs) bands (ev): -47.9504 -47.9504 -21.2915 -21.2915 -20.9231 -20.9231 -19.9872 -19.9872 -19.8241 -19.8241 -19.7845 -19.7845 -18.9031 -18.9031 -18.7844 -18.7844 -4.8505 -4.8505 -4.2650 -4.2650 -2.6566 -2.6566 -2.2784 -2.2784 -1.9838 -1.9838 -1.6554 -1.6554 -1.0222 -1.0222 -0.3667 -0.3667 -0.1407 -0.1407 0.0549 0.0549 0.3575 0.3575 0.3921 0.3921 9.4712 9.4712 11.1165 11.1165 11.9691 11.9691 13.7936 13.7936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2766 ( 4760 PWs) bands (ev): -47.9504 -47.9504 -21.2897 -21.2897 -20.9228 -20.9228 -19.9882 -19.9882 -19.8254 -19.8254 -19.7845 -19.7845 -18.9229 -18.9229 -18.7649 -18.7649 -4.8162 -4.8162 -4.2635 -4.2635 -2.7311 -2.7311 -2.3730 -2.3730 -1.9692 -1.9692 -1.6554 -1.6554 -0.7229 -0.7229 -0.3738 -0.3738 -0.1500 -0.1500 -0.0057 -0.0057 0.2122 0.2122 0.4213 0.4213 9.6027 9.6027 11.3204 11.3204 11.5409 11.5409 13.3353 13.3353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 4780 PWs) bands (ev): -47.9513 -47.9513 -21.7158 -21.7158 -20.5489 -20.5489 -19.9766 -19.9766 -19.8077 -19.8077 -19.7867 -19.7867 -18.8881 -18.8881 -18.8253 -18.8253 -5.0557 -5.0557 -4.3088 -4.3088 -2.8960 -2.8960 -1.9250 -1.9250 -1.4559 -1.4559 -1.3608 -1.3608 -0.8222 -0.8222 -0.2120 -0.2120 -0.0039 -0.0039 0.0947 0.0947 0.2730 0.2730 0.4323 0.4323 7.3833 7.3833 11.3176 11.3176 12.2063 12.2063 13.9981 14.2734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1383 ( 4779 PWs) bands (ev): -47.9513 -47.9513 -21.7146 -21.7146 -20.5489 -20.5489 -19.9762 -19.9762 -19.8069 -19.8069 -19.7870 -19.7870 -18.9433 -18.9433 -18.7722 -18.7722 -5.0418 -5.0418 -4.3074 -4.3074 -3.0130 -3.0130 -1.7834 -1.7834 -1.4677 -1.4677 -1.2474 -1.2474 -0.8221 -0.8221 -0.4100 -0.4100 0.0947 0.0947 0.1435 0.1435 0.2735 0.2735 0.3110 0.3110 7.6299 7.6299 10.3207 10.3207 13.1981 13.1981 14.0757 14.0757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2766 ( 4746 PWs) bands (ev): -47.9512 -47.9512 -21.7133 -21.7133 -20.5488 -20.5488 -19.9756 -19.9756 -19.8060 -19.8060 -19.7873 -19.7873 -18.9757 -18.9757 -18.7418 -18.7418 -5.0275 -5.0275 -4.3060 -4.3060 -3.1068 -3.1068 -1.6962 -1.6962 -1.4792 -1.4792 -1.0094 -1.0094 -0.8220 -0.8220 -0.6269 -0.6269 0.0975 0.0975 0.1334 0.1334 0.2500 0.2500 0.2948 0.2948 7.9803 7.9803 9.6118 9.6118 13.7857 13.7857 14.1614 14.1614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 4767 PWs) bands (ev): -47.9506 -47.9506 -21.5171 -21.5171 -20.6947 -20.6947 -19.9805 -19.9805 -19.8126 -19.8126 -19.7907 -19.7907 -18.8895 -18.8895 -18.8159 -18.8159 -5.3184 -5.3184 -3.9517 -3.9517 -2.7603 -2.7603 -2.2893 -2.2893 -1.8036 -1.8036 -1.3712 -1.3712 -0.8624 -0.8624 -0.3029 -0.3029 -0.2677 -0.2677 0.0837 0.0837 0.3419 0.3419 0.5123 0.5123 8.3246 8.3246 11.8973 11.8973 12.5832 12.5832 12.9847 12.9847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1383 ( 4769 PWs) bands (ev): -47.9506 -47.9506 -21.5158 -21.5158 -20.6945 -20.6945 -19.9807 -19.9807 -19.8130 -19.8130 -19.7907 -19.7907 -18.9230 -18.9230 -18.7835 -18.7835 -5.2965 -5.2965 -3.9484 -3.9484 -2.8578 -2.8578 -2.2621 -2.2621 -1.8614 -1.8614 -1.2113 -1.2113 -0.8683 -0.8683 -0.4282 -0.4282 -0.1106 -0.1106 0.1441 0.1441 0.3007 0.3007 0.3992 0.3992 8.4879 8.4879 11.0627 11.0627 12.8759 12.8759 13.7089 13.7089 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2766 ( 4760 PWs) bands (ev): -47.9506 -47.9506 -21.5145 -21.5145 -20.6944 -20.6944 -19.9808 -19.9808 -19.8133 -19.8133 -19.7907 -19.7907 -18.9454 -18.9454 -18.7623 -18.7623 -5.2740 -5.2740 -3.9449 -3.9449 -2.9415 -2.9415 -2.2444 -2.2444 -1.9072 -1.9072 -1.0500 -1.0500 -0.8886 -0.8886 -0.4621 -0.4621 0.0355 0.0355 0.1336 0.1336 0.2392 0.2392 0.2931 0.2931 8.7006 8.7006 10.5182 10.5182 12.9959 12.9959 14.2664 14.2665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 4766 PWs) bands (ev): -47.9501 -47.9501 -21.2494 -21.2494 -20.9207 -20.9207 -19.9852 -19.9852 -19.8199 -19.8199 -19.7886 -19.7886 -18.8905 -18.8905 -18.8082 -18.8082 -5.4516 -5.4516 -3.7050 -3.7050 -2.6122 -2.6122 -2.5564 -2.5564 -2.1688 -2.1688 -1.2587 -1.2587 -1.0642 -1.0642 -0.4443 -0.4443 -0.2886 -0.2886 0.1010 0.1010 0.3790 0.3790 0.5122 0.5122 9.5823 9.5823 11.2387 11.2387 12.5986 12.5986 13.4854 13.4854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1383 ( 4757 PWs) bands (ev): -47.9501 -47.9501 -21.2479 -21.2479 -20.9205 -20.9205 -19.9858 -19.9858 -19.8208 -19.8208 -19.7886 -19.7886 -18.9082 -18.9082 -18.7913 -18.7913 -5.4252 -5.4252 -3.6992 -3.6992 -2.6379 -2.6379 -2.5933 -2.5933 -2.2723 -2.2723 -1.1259 -1.1259 -1.0393 -1.0393 -0.3694 -0.3694 -0.2899 -0.2899 0.1657 0.1657 0.3207 0.3207 0.4025 0.4025 9.6650 9.6650 11.3425 11.3425 12.0849 12.0849 13.8931 13.8931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2766 ( 4754 PWs) bands (ev): -47.9501 -47.9501 -21.2465 -21.2465 -20.9202 -20.9202 -19.9865 -19.9865 -19.8217 -19.8217 -19.7885 -19.7885 -18.9218 -18.9218 -18.7785 -18.7785 -5.3981 -5.3981 -3.6928 -3.6928 -2.6965 -2.6965 -2.5994 -2.5994 -2.3528 -2.3528 -1.0474 -1.0474 -0.9902 -0.9902 -0.3491 -0.3491 -0.1325 -0.1325 0.1502 0.1502 0.2321 0.2321 0.3071 0.3071 9.7589 9.7589 11.4955 11.4955 11.7202 11.7202 13.5424 13.5424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 4772 PWs) bands (ev): -47.9500 -47.9500 -21.3535 -21.3535 -20.7759 -20.7759 -19.9816 -19.9816 -19.8089 -19.8089 -19.7986 -19.7986 -18.9145 -18.9145 -18.8026 -18.8026 -5.8166 -5.8166 -3.4068 -3.4068 -2.8726 -2.8726 -2.6539 -2.6539 -1.9996 -1.9996 -1.2719 -1.2719 -0.5370 -0.5370 -0.4872 -0.4872 -0.3151 -0.3151 -0.1408 -0.1408 0.4551 0.4551 0.5473 0.5473 9.1168 9.1168 12.2324 12.2324 13.0669 13.0669 13.1831 13.1831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1383 ( 4757 PWs) bands (ev): -47.9500 -47.9500 -21.3524 -21.3524 -20.7759 -20.7759 -19.9818 -19.9818 -19.8092 -19.8092 -19.7984 -19.7984 -18.9232 -18.9232 -18.7954 -18.7954 -5.7918 -5.7918 -3.4050 -3.4050 -2.8696 -2.8696 -2.7285 -2.7285 -2.0209 -2.0209 -1.2875 -1.2875 -0.5277 -0.5277 -0.5078 -0.5078 -0.1195 -0.1195 -0.0552 -0.0552 0.3817 0.3817 0.4342 0.4342 9.2070 9.2070 11.6389 11.6389 13.1083 13.1085 13.5566 13.9899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2766 ( 4762 PWs) bands (ev): -47.9500 -47.9500 -21.3512 -21.3512 -20.7758 -20.7758 -19.9819 -19.9819 -19.8096 -19.8096 -19.7984 -19.7984 -18.9310 -18.9310 -18.7891 -18.7891 -5.7664 -5.7664 -3.4033 -3.4033 -2.8611 -2.8611 -2.8042 -2.8042 -2.0415 -2.0415 -1.3281 -1.3281 -0.5207 -0.5207 -0.4053 -0.4053 0.0223 0.0223 0.0812 0.0812 0.2512 0.2512 0.2788 0.2788 9.3153 9.3153 11.2476 11.2476 13.1531 13.1531 13.5009 13.5009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 4746 PWs) bands (ev): -47.9494 -47.9494 -21.1411 -21.1411 -20.9214 -20.9214 -19.9834 -19.9834 -19.8123 -19.8123 -19.7970 -19.7970 -18.9360 -18.9360 -18.7918 -18.7918 -6.0934 -6.0934 -3.2267 -3.2267 -3.0738 -3.0738 -2.5004 -2.5004 -2.2471 -2.2471 -1.1726 -1.1726 -0.6243 -0.6243 -0.5306 -0.5306 -0.2753 -0.2753 -0.1840 -0.1840 0.4963 0.4963 0.5409 0.5409 10.1642 10.1642 11.9276 11.9276 12.5319 12.5319 13.5680 13.5680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1383 ( 4739 PWs) bands (ev): -47.9494 -47.9494 -21.1402 -21.1402 -20.9212 -20.9212 -19.9835 -19.9835 -19.8126 -19.8126 -19.7969 -19.7969 -18.9284 -18.9284 -18.8011 -18.8011 -6.0672 -6.0672 -3.2248 -3.2248 -3.0714 -3.0714 -2.5538 -2.5538 -2.2943 -2.2943 -1.2735 -1.2735 -0.5565 -0.5565 -0.4166 -0.4166 -0.2016 -0.2016 -0.0727 -0.0727 0.4060 0.4060 0.4394 0.4394 10.1727 10.1727 11.9403 11.9403 12.3628 12.3628 13.5674 13.5674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2766 ( 4754 PWs) bands (ev): -47.9494 -47.9494 -21.1394 -21.1394 -20.9211 -20.9211 -19.9838 -19.9838 -19.8130 -19.8130 -19.7969 -19.7969 -18.9194 -18.9194 -18.8118 -18.8118 -6.0404 -6.0404 -3.2227 -3.2227 -3.0688 -3.0688 -2.6078 -2.6078 -2.3380 -2.3380 -1.3590 -1.3590 -0.4862 -0.4862 -0.2904 -0.2904 -0.0878 -0.0878 0.0573 0.0573 0.2646 0.2646 0.2960 0.2960 10.1806 10.1806 11.9852 11.9852 12.1908 12.1908 13.5602 13.5602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 4734 PWs) bands (ev): -47.9489 -47.9489 -21.0244 -21.0244 -20.9480 -20.9480 -19.9826 -19.9826 -19.8068 -19.8068 -19.8012 -19.8012 -18.9771 -18.9771 -18.7786 -18.7786 -6.4608 -6.4608 -3.5711 -3.5711 -2.7143 -2.7143 -2.4337 -2.4337 -2.3512 -2.3512 -1.0979 -1.0979 -0.6236 -0.6236 -0.4816 -0.4816 -0.4514 -0.4514 -0.0275 -0.0275 0.5184 0.5184 0.5510 0.5510 10.9104 10.9104 12.4358 12.4358 12.6055 12.6055 12.7119 12.7119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1383 ( 4732 PWs) bands (ev): -47.9489 -47.9489 -21.0241 -21.0241 -20.9479 -20.9479 -19.9827 -19.9827 -19.8069 -19.8069 -19.8012 -19.8012 -18.9539 -18.9539 -18.8036 -18.8036 -6.4344 -6.4344 -3.5701 -3.5701 -2.7139 -2.7139 -2.4693 -2.4693 -2.3765 -2.3765 -1.3565 -1.3565 -0.4230 -0.4230 -0.3575 -0.3575 -0.2938 -0.2938 -0.0217 -0.0217 0.4254 0.4254 0.4550 0.4550 10.7879 10.7879 12.4717 12.4717 12.6320 12.6320 12.7737 12.7737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2766 ( 4748 PWs) bands (ev): -47.9489 -47.9489 -21.0238 -21.0238 -20.9479 -20.9479 -19.9828 -19.9828 -19.8070 -19.8070 -19.8013 -19.8013 -18.9175 -18.9175 -18.8418 -18.8418 -6.4075 -6.4075 -3.5690 -3.5690 -2.7135 -2.7135 -2.5043 -2.5043 -2.4007 -2.4007 -1.5247 -1.5247 -0.2577 -0.2577 -0.2263 -0.2263 -0.1396 -0.1396 -0.0014 -0.0014 0.2945 0.2945 0.3211 0.3211 10.6810 10.6810 12.5429 12.5429 12.6602 12.6602 12.7561 12.7561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4949 ev ! total energy = -297.97435132 Ry Harris-Foulkes estimate = -297.97435132 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.64340377 Ry hartree contribution = 110.70203107 Ry xc contribution = -56.36015225 Ry ewald contribution = -171.67282637 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaAlF4.save init_run : 0.86s CPU 0.94s WALL ( 1 calls) electrons : 21.10s CPU 21.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.69s CPU 0.72s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.10s CPU 18.52s WALL ( 8 calls) sum_band : 2.69s CPU 2.75s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.27s CPU 0.28s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 510 calls) cegterg : 17.46s CPU 17.80s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.35s WALL ( 240 calls) addusdens : 0.19s CPU 0.19s WALL ( 8 calls) Called by *egterg: h_psi : 11.34s CPU 11.61s WALL ( 984 calls) s_psi : 0.40s CPU 0.46s WALL ( 984 calls) g_psi : 0.02s CPU 0.03s WALL ( 714 calls) cdiaghg : 4.40s CPU 4.48s WALL ( 954 calls) cegterg:over : 0.67s CPU 0.59s WALL ( 714 calls) cegterg:upda : 0.46s CPU 0.48s WALL ( 714 calls) cegterg:last : 0.14s CPU 0.19s WALL ( 240 calls) cdiaghg:chol : 0.28s CPU 0.26s WALL ( 954 calls) cdiaghg:inve : 0.11s CPU 0.16s WALL ( 954 calls) cdiaghg:para : 0.16s CPU 0.25s WALL ( 1908 calls) Called by h_psi: h_psi:vloc : 10.13s CPU 10.31s WALL ( 984 calls) h_psi:vnl : 1.16s CPU 1.26s WALL ( 984 calls) add_vuspsi : 0.48s CPU 0.55s WALL ( 984 calls) General routines calbec : 0.87s CPU 0.91s WALL ( 1224 calls) fft : 0.04s CPU 0.05s WALL ( 263 calls) ffts : 0.01s CPU 0.01s WALL ( 68 calls) fftw : 11.40s CPU 11.57s WALL ( 149640 calls) interpolate : 0.02s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 4.98s CPU 5.24s WALL ( 149971 calls) PWSCF : 24.68s CPU 26.39s WALL This run was terminated on: 19:23:23 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=