Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:24:20 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 77 63 18 2681 2005 300 Max 78 64 19 2683 2023 303 Sum 2773 2299 649 96545 72497 10849 bravais-lattice index = 14 lattice parameter (alat) = 11.1509 a.u. unit-cell volume = 980.4276 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 5 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 11.150907 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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. # 4 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 5 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 atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) Al 3.00 26.98150 Al( 1.00) F 7.00 18.99840 F( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 96545 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 72497 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 528, 86) NL pseudopotentials 0.71 Mb ( 264, 176) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2681) G-vector shells 0.00 Mb ( 610) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.77 Mb ( 528, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.46 Mb ( 176, 2, 86) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 71.99136, renormalised to 72.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 66.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 12.7 secs total energy = -445.05214075 Ry Harris-Foulkes estimate = -446.58284517 Ry estimated scf accuracy < 2.33118775 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 4.2 total cpu time spent up to now is 20.2 secs total energy = -445.60884996 Ry Harris-Foulkes estimate = -446.20210263 Ry estimated scf accuracy < 1.10965385 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 2.3 total cpu time spent up to now is 26.4 secs total energy = -445.84950944 Ry Harris-Foulkes estimate = -445.86886703 Ry estimated scf accuracy < 0.04028252 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 6.1 total cpu time spent up to now is 35.0 secs total energy = -445.85951566 Ry Harris-Foulkes estimate = -445.86260481 Ry estimated scf accuracy < 0.00751083 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 2.6 total cpu time spent up to now is 40.9 secs total energy = -445.86080250 Ry Harris-Foulkes estimate = -445.86080083 Ry estimated scf accuracy < 0.00002986 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-08, avg # of iterations = 3.1 total cpu time spent up to now is 48.3 secs total energy = -445.86082637 Ry Harris-Foulkes estimate = -445.86082445 Ry estimated scf accuracy < 0.00000319 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-09, avg # of iterations = 2.0 total cpu time spent up to now is 54.6 secs total energy = -445.86082699 Ry Harris-Foulkes estimate = -445.86082712 Ry estimated scf accuracy < 0.00000027 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 60.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -47.0808 -47.0808 -20.3789 -20.3789 -19.6857 -19.6857 -19.6598 -19.6598 -19.6598 -19.6598 -19.2823 -19.2823 -19.2823 -19.2823 -19.0053 -19.0053 -18.8518 -18.8518 -18.8518 -18.8518 -18.4460 -18.4460 -18.3583 -18.3583 -7.3850 -7.3850 -7.3735 -7.3735 -7.3735 -7.3735 -7.2203 -7.2203 -7.2076 -7.2076 -7.2076 -7.2076 -3.9941 -3.9941 -2.3925 -2.3925 -2.3925 -2.3925 -2.3764 -2.3764 -1.5376 -1.5376 -1.5376 -1.5376 -1.5140 -1.5140 -0.9891 -0.9891 -0.9891 -0.9891 -0.4207 -0.4207 -0.4207 -0.4207 -0.3914 -0.3914 -0.2262 -0.2262 -0.1643 -0.1643 -0.1643 -0.1643 0.2375 0.2375 0.2698 0.2698 0.2698 0.2698 7.2318 7.2318 11.0067 11.0067 11.0148 11.0148 11.0148 11.0148 12.0883 12.0883 12.0884 12.7849 12.7851 13.0523 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 0.0000 0.0000 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 0.2449 ( 9099 PWs) bands (ev): -47.0808 -47.0808 -20.3567 -20.3567 -19.6715 -19.6715 -19.6458 -19.6458 -19.6345 -19.6345 -19.3385 -19.3385 -19.3288 -19.3288 -18.9944 -18.9944 -18.8538 -18.8538 -18.8314 -18.8314 -18.4506 -18.4506 -18.3725 -18.3725 -7.3538 -7.3538 -7.3454 -7.3454 -7.3062 -7.3062 -7.2189 -7.2189 -7.2096 -7.2096 -7.1760 -7.1760 -3.9063 -3.9063 -2.4823 -2.4823 -2.3429 -2.3429 -2.3314 -2.3314 -1.6104 -1.6104 -1.5219 -1.5219 -1.5030 -1.5030 -1.0301 -1.0301 -1.0290 -1.0290 -0.4885 -0.4885 -0.4719 -0.4719 -0.3871 -0.3871 -0.3803 -0.3803 -0.2227 -0.2227 -0.1872 -0.1872 0.1854 0.1854 0.2135 0.2135 0.2319 0.2319 7.6623 7.6623 10.7683 10.7683 11.2686 11.2686 11.2733 11.2733 12.2397 12.2397 12.2398 12.2398 12.4604 12.4604 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 0.0000 0.0000 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 0.4899 ( 9093 PWs) bands (ev): -47.0808 -47.0808 -20.3182 -20.3182 -19.6665 -19.6665 -19.5790 -19.5790 -19.5706 -19.5706 -19.4478 -19.4478 -19.4224 -19.4224 -18.9986 -18.9986 -18.8474 -18.8474 -18.8035 -18.8035 -18.4458 -18.4458 -18.4065 -18.4065 -7.2929 -7.2929 -7.2846 -7.2846 -7.2366 -7.2366 -7.2279 -7.2279 -7.1786 -7.1786 -7.1277 -7.1277 -3.7421 -3.7421 -2.6503 -2.6503 -2.2495 -2.2495 -2.2376 -2.2376 -1.7341 -1.7341 -1.4957 -1.4957 -1.4724 -1.4724 -1.1091 -1.1091 -1.1049 -1.1049 -0.7045 -0.7045 -0.6086 -0.6086 -0.5925 -0.5925 -0.3279 -0.3279 -0.2583 -0.2583 -0.2215 -0.2215 0.1017 0.1017 0.1300 0.1300 0.1696 0.1696 8.7066 8.7066 9.9031 9.9031 11.7809 11.7809 11.7829 11.7829 12.4583 12.4583 12.4609 12.4610 12.6225 12.6226 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 0.0000 0.0000 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 0.2309-0.0816 ( 9099 PWs) bands (ev): -47.0808 -47.0808 -20.3567 -20.3567 -19.6715 -19.6715 -19.6458 -19.6458 -19.6345 -19.6345 -19.3385 -19.3385 -19.3288 -19.3288 -18.9944 -18.9944 -18.8538 -18.8538 -18.8314 -18.8314 -18.4506 -18.4506 -18.3725 -18.3725 -7.3538 -7.3538 -7.3454 -7.3454 -7.3062 -7.3062 -7.2189 -7.2189 -7.2096 -7.2096 -7.1760 -7.1760 -3.9063 -3.9063 -2.4823 -2.4823 -2.3429 -2.3429 -2.3314 -2.3314 -1.6104 -1.6104 -1.5219 -1.5219 -1.5030 -1.5030 -1.0301 -1.0301 -1.0290 -1.0290 -0.4885 -0.4885 -0.4719 -0.4719 -0.3871 -0.3871 -0.3803 -0.3803 -0.2227 -0.2227 -0.1872 -0.1872 0.1854 0.1854 0.2135 0.2135 0.2319 0.2319 7.6623 7.6623 10.7683 10.7683 11.2686 11.2686 11.2733 11.2733 12.2397 12.2398 12.2398 12.2398 12.4604 12.4604 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 0.0000 0.0000 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 0.1633 ( 9113 PWs) bands (ev): -47.0808 -47.0808 -20.3444 -20.3444 -19.6813 -19.6813 -19.6630 -19.6630 -19.6061 -19.6061 -19.3967 -19.3967 -19.2809 -19.2809 -18.9937 -18.9937 -18.8514 -18.8514 -18.8373 -18.8373 -18.4545 -18.4545 -18.3751 -18.3751 -7.3477 -7.3477 -7.3396 -7.3396 -7.2795 -7.2795 -7.2055 -7.2055 -7.1936 -7.1936 -7.1909 -7.1909 -3.8821 -3.8821 -2.3930 -2.3930 -2.3838 -2.3838 -2.3687 -2.3687 -1.6605 -1.6605 -1.5038 -1.5038 -1.4869 -1.4869 -1.1052 -1.1052 -0.9897 -0.9897 -0.4674 -0.4674 -0.4661 -0.4661 -0.4372 -0.4372 -0.4111 -0.4111 -0.2478 -0.2478 -0.2125 -0.2125 0.1469 0.1469 0.1708 0.1708 0.2578 0.2578 7.8026 7.8026 10.9292 10.9292 11.2814 11.2814 11.2875 11.2875 11.9915 11.9915 12.2508 12.2508 12.4359 12.4359 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 0.0000 0.0000 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 0.4082 ( 9090 PWs) bands (ev): -47.0808 -47.0808 -20.3007 -20.3007 -19.6780 -19.6780 -19.6464 -19.6464 -19.5976 -19.5976 -19.4316 -19.4316 -19.3305 -19.3305 -18.9926 -18.9926 -18.8538 -18.8538 -18.8228 -18.8228 -18.4549 -18.4549 -18.3994 -18.3994 -7.3026 -7.3026 -7.2901 -7.2901 -7.2166 -7.2166 -7.1949 -7.1949 -7.1772 -7.1772 -7.1470 -7.1470 -3.7510 -3.7510 -2.5261 -2.5261 -2.3228 -2.3228 -2.2625 -2.2625 -1.7549 -1.7549 -1.5093 -1.5093 -1.4621 -1.4621 -1.2196 -1.2196 -1.0348 -1.0348 -0.6366 -0.6366 -0.5804 -0.5804 -0.5085 -0.5085 -0.4051 -0.4051 -0.3090 -0.3090 -0.2588 -0.2588 0.0634 0.0634 0.0895 0.0895 0.2130 0.2130 8.6363 8.6363 10.4812 10.4812 11.3811 11.3811 11.6637 11.6637 11.8345 11.8345 12.5482 12.5482 12.7700 12.7700 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 0.0000 0.0000 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 0.2309-0.5715 ( 9070 PWs) bands (ev): -47.0807 -47.0807 -20.2860 -20.2860 -19.6887 -19.6887 -19.6165 -19.6165 -19.5780 -19.5780 -19.4351 -19.4351 -19.3905 -19.3905 -18.9940 -18.9940 -18.8539 -18.8539 -18.8124 -18.8124 -18.4378 -18.4378 -18.4247 -18.4247 -7.2672 -7.2672 -7.2587 -7.2587 -7.2361 -7.2361 -7.2053 -7.2053 -7.1455 -7.1455 -7.1269 -7.1269 -3.6886 -3.6886 -2.5967 -2.5967 -2.2776 -2.2776 -2.2347 -2.2347 -1.7294 -1.7294 -1.5869 -1.5869 -1.4624 -1.4624 -1.2037 -1.2037 -1.1257 -1.1257 -0.6414 -0.6414 -0.6088 -0.6088 -0.5790 -0.5790 -0.3867 -0.3867 -0.3649 -0.3649 -0.2625 -0.2625 0.0524 0.0524 0.1004 0.1004 0.1434 0.1434 9.3786 9.3786 9.8052 9.8052 11.1723 11.1723 11.9765 11.9765 12.0552 12.0552 12.6585 12.6585 13.0820 13.0821 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 0.0000 0.0000 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 0.2309-0.3266 ( 9095 PWs) bands (ev): -47.0808 -47.0808 -20.3232 -20.3232 -19.6823 -19.6823 -19.6337 -19.6337 -19.5720 -19.5720 -19.4376 -19.4376 -19.3432 -19.3432 -18.9885 -18.9885 -18.8576 -18.8576 -18.8164 -18.8164 -18.4513 -18.4513 -18.3933 -18.3933 -7.3153 -7.3153 -7.3031 -7.3031 -7.2327 -7.2327 -7.2258 -7.2258 -7.1766 -7.1766 -7.1629 -7.1629 -3.7953 -3.7953 -2.5304 -2.5304 -2.3596 -2.3596 -2.2484 -2.2484 -1.6822 -1.6822 -1.5284 -1.5284 -1.4913 -1.4913 -1.1154 -1.1154 -1.0682 -1.0682 -0.6081 -0.6081 -0.5052 -0.5052 -0.4894 -0.4894 -0.3967 -0.3967 -0.3059 -0.3059 -0.2252 -0.2252 0.1196 0.1196 0.1460 0.1460 0.1883 0.1883 8.2938 8.2938 10.6691 10.6691 11.0339 11.0339 11.7001 11.7002 12.3119 12.3119 12.3207 12.3207 12.7043 12.7044 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 0.0000 0.0000 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 0.4619-0.1633 ( 9093 PWs) bands (ev): -47.0808 -47.0808 -20.3182 -20.3182 -19.6665 -19.6665 -19.5790 -19.5790 -19.5706 -19.5706 -19.4478 -19.4478 -19.4224 -19.4224 -18.9986 -18.9986 -18.8474 -18.8474 -18.8035 -18.8035 -18.4458 -18.4458 -18.4065 -18.4065 -7.2929 -7.2929 -7.2846 -7.2846 -7.2366 -7.2366 -7.2279 -7.2279 -7.1786 -7.1786 -7.1277 -7.1277 -3.7421 -3.7421 -2.6503 -2.6503 -2.2495 -2.2495 -2.2376 -2.2376 -1.7341 -1.7341 -1.4957 -1.4957 -1.4724 -1.4724 -1.1091 -1.1091 -1.1049 -1.1049 -0.7045 -0.7045 -0.6086 -0.6086 -0.5925 -0.5925 -0.3279 -0.3279 -0.2583 -0.2583 -0.2215 -0.2215 0.1017 0.1017 0.1300 0.1300 0.1696 0.1696 8.7066 8.7066 9.9031 9.9031 11.7809 11.7809 11.7829 11.7829 12.4584 12.4584 12.4609 12.4610 12.6225 12.6226 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 0.0000 0.0000 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 0.0816 ( 9090 PWs) bands (ev): -47.0808 -47.0808 -20.3007 -20.3007 -19.6780 -19.6780 -19.6464 -19.6464 -19.5976 -19.5976 -19.4316 -19.4316 -19.3305 -19.3305 -18.9926 -18.9926 -18.8538 -18.8538 -18.8228 -18.8228 -18.4549 -18.4549 -18.3994 -18.3994 -7.3026 -7.3026 -7.2901 -7.2901 -7.2166 -7.2166 -7.1949 -7.1949 -7.1772 -7.1772 -7.1470 -7.1470 -3.7510 -3.7510 -2.5261 -2.5261 -2.3228 -2.3228 -2.2625 -2.2625 -1.7549 -1.7549 -1.5093 -1.5093 -1.4621 -1.4621 -1.2196 -1.2196 -1.0348 -1.0348 -0.6366 -0.6366 -0.5804 -0.5804 -0.5085 -0.5085 -0.4051 -0.4051 -0.3090 -0.3090 -0.2588 -0.2588 0.0634 0.0634 0.0895 0.0895 0.2130 0.2130 8.6363 8.6363 10.4812 10.4812 11.3811 11.3811 11.6637 11.6637 11.8345 11.8345 12.5482 12.5483 12.7700 12.7701 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 0.0000 0.0000 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 0.3266 ( 9064 PWs) bands (ev): -47.0807 -47.0807 -20.2519 -20.2519 -19.7019 -19.7019 -19.6806 -19.6806 -19.6682 -19.6682 -19.3681 -19.3681 -19.2786 -19.2786 -19.0027 -19.0027 -18.8510 -18.8510 -18.8506 -18.8506 -18.4681 -18.4681 -18.3991 -18.3991 -7.2904 -7.2904 -7.2823 -7.2823 -7.1835 -7.1835 -7.1700 -7.1700 -7.1649 -7.1649 -7.1131 -7.1131 -3.7053 -3.7053 -2.3711 -2.3711 -2.3561 -2.3561 -2.3014 -2.3014 -1.8795 -1.8795 -1.4474 -1.4474 -1.4214 -1.4214 -1.3942 -1.3942 -0.9901 -0.9901 -0.7189 -0.7189 -0.5430 -0.5430 -0.5408 -0.5408 -0.5111 -0.5111 -0.3210 -0.3210 -0.2846 -0.2846 -0.0247 -0.0247 -0.0017 -0.0017 0.2512 0.2512 9.1705 9.1705 10.5915 10.5915 11.2005 11.2005 11.7845 11.7845 11.7922 11.7922 11.9105 11.9105 13.0930 13.0930 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 0.0000 0.0000 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 0.4619-0.6532 ( 9086 PWs) bands (ev): -47.0807 -47.0807 -20.2408 -20.2408 -19.7284 -19.7284 -19.6630 -19.6630 -19.6468 -19.6468 -19.3505 -19.3505 -19.3290 -19.3290 -19.0002 -19.0002 -18.8584 -18.8584 -18.8388 -18.8388 -18.4571 -18.4571 -18.4137 -18.4137 -7.2707 -7.2707 -7.2586 -7.2586 -7.1890 -7.1890 -7.1794 -7.1794 -7.1623 -7.1623 -7.0898 -7.0898 -3.6653 -3.6653 -2.4411 -2.4411 -2.3140 -2.3140 -2.2806 -2.2806 -1.8471 -1.8471 -1.5312 -1.5312 -1.4318 -1.4318 -1.3879 -1.3879 -1.0490 -1.0490 -0.6521 -0.6521 -0.5689 -0.5689 -0.5545 -0.5545 -0.4960 -0.4960 -0.4006 -0.4006 -0.2986 -0.2986 -0.0274 -0.0274 0.0053 0.0053 0.2088 0.2088 9.9675 9.9675 10.1920 10.1920 10.5368 10.5368 11.5886 11.5886 11.9505 11.9505 12.6825 12.6825 13.2699 13.2700 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 0.0000 0.0000 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 0.4619-0.4082 ( 9070 PWs) bands (ev): -47.0807 -47.0807 -20.2860 -20.2860 -19.6887 -19.6887 -19.6165 -19.6165 -19.5780 -19.5780 -19.4351 -19.4351 -19.3905 -19.3905 -18.9940 -18.9940 -18.8539 -18.8539 -18.8124 -18.8124 -18.4378 -18.4378 -18.4247 -18.4247 -7.2672 -7.2672 -7.2587 -7.2587 -7.2361 -7.2361 -7.2053 -7.2053 -7.1455 -7.1455 -7.1269 -7.1269 -3.6886 -3.6886 -2.5967 -2.5967 -2.2776 -2.2776 -2.2347 -2.2347 -1.7294 -1.7294 -1.5869 -1.5869 -1.4624 -1.4624 -1.2037 -1.2037 -1.1257 -1.1257 -0.6414 -0.6414 -0.6088 -0.6088 -0.5790 -0.5790 -0.3867 -0.3867 -0.3649 -0.3649 -0.2625 -0.2625 0.0524 0.0524 0.1004 0.1004 0.1434 0.1434 9.3786 9.3786 9.8052 9.8052 11.1723 11.1723 11.9765 11.9765 12.0552 12.0552 12.6585 12.6585 13.0820 13.0820 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 0.0000 0.0000 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 0.3464-0.2449 ( 9090 PWs) bands (ev): -47.0808 -47.0808 -20.3007 -20.3007 -19.6780 -19.6780 -19.6464 -19.6464 -19.5976 -19.5976 -19.4316 -19.4316 -19.3305 -19.3305 -18.9926 -18.9926 -18.8538 -18.8538 -18.8228 -18.8228 -18.4549 -18.4549 -18.3994 -18.3994 -7.3026 -7.3026 -7.2901 -7.2901 -7.2166 -7.2166 -7.1949 -7.1949 -7.1772 -7.1772 -7.1470 -7.1470 -3.7510 -3.7510 -2.5261 -2.5261 -2.3228 -2.3228 -2.2625 -2.2625 -1.7549 -1.7549 -1.5093 -1.5093 -1.4621 -1.4621 -1.2196 -1.2196 -1.0348 -1.0348 -0.6366 -0.6366 -0.5804 -0.5804 -0.5085 -0.5085 -0.4051 -0.4051 -0.3090 -0.3090 -0.2588 -0.2588 0.0634 0.0634 0.0895 0.0895 0.2130 0.2130 8.6363 8.6363 10.4812 10.4812 11.3811 11.3811 11.6637 11.6637 11.8345 11.8345 12.5482 12.5483 12.7700 12.7700 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 0.0000 0.0000 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 ( 9095 PWs) bands (ev): -47.0808 -47.0808 -20.3232 -20.3232 -19.6823 -19.6823 -19.6337 -19.6337 -19.5720 -19.5720 -19.4376 -19.4376 -19.3432 -19.3432 -18.9885 -18.9885 -18.8576 -18.8576 -18.8164 -18.8164 -18.4513 -18.4513 -18.3933 -18.3933 -7.3153 -7.3153 -7.3031 -7.3031 -7.2327 -7.2327 -7.2258 -7.2258 -7.1766 -7.1766 -7.1629 -7.1629 -3.7953 -3.7953 -2.5304 -2.5304 -2.3596 -2.3596 -2.2484 -2.2484 -1.6822 -1.6822 -1.5284 -1.5284 -1.4913 -1.4913 -1.1154 -1.1154 -1.0682 -1.0682 -0.6081 -0.6081 -0.5052 -0.5052 -0.4894 -0.4894 -0.3967 -0.3967 -0.3059 -0.3059 -0.2252 -0.2252 0.1196 0.1196 0.1460 0.1460 0.1883 0.1883 8.2938 8.2938 10.6691 10.6691 11.0339 11.0339 11.7001 11.7001 12.3119 12.3119 12.3207 12.3207 12.7043 12.7044 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 0.0000 0.0000 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 0.3464-0.7348 ( 9067 PWs) bands (ev): -47.0807 -47.0807 -20.2592 -20.2592 -19.7003 -19.7003 -19.6839 -19.6839 -19.5892 -19.5892 -19.4082 -19.4082 -19.3338 -19.3338 -18.9943 -18.9943 -18.8578 -18.8578 -18.8293 -18.8293 -18.4465 -18.4465 -18.4206 -18.4206 -7.2713 -7.2713 -7.2477 -7.2477 -7.2214 -7.2214 -7.1735 -7.1735 -7.1631 -7.1631 -7.1078 -7.1078 -3.6740 -3.6740 -2.4826 -2.4826 -2.3325 -2.3325 -2.2598 -2.2598 -1.7646 -1.7646 -1.6153 -1.6153 -1.4312 -1.4312 -1.3023 -1.3023 -1.0913 -1.0913 -0.5960 -0.5960 -0.5846 -0.5846 -0.5479 -0.5479 -0.4498 -0.4498 -0.4127 -0.4127 -0.3122 -0.3122 -0.0177 -0.0177 0.0836 0.0836 0.1652 0.1652 9.5129 9.5129 10.4660 10.4660 10.8070 10.8070 11.1413 11.1413 12.3194 12.3194 12.9147 12.9147 12.9402 12.9403 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 0.0000 0.0000 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 0.0816 ( 9070 PWs) bands (ev): -47.0807 -47.0807 -20.2860 -20.2860 -19.6887 -19.6887 -19.6165 -19.6165 -19.5780 -19.5780 -19.4351 -19.4351 -19.3905 -19.3905 -18.9940 -18.9940 -18.8539 -18.8539 -18.8124 -18.8124 -18.4378 -18.4378 -18.4247 -18.4247 -7.2672 -7.2672 -7.2587 -7.2587 -7.2361 -7.2361 -7.2053 -7.2053 -7.1455 -7.1455 -7.1269 -7.1269 -3.6886 -3.6886 -2.5967 -2.5967 -2.2776 -2.2776 -2.2347 -2.2347 -1.7294 -1.7294 -1.5869 -1.5869 -1.4624 -1.4624 -1.2037 -1.2037 -1.1257 -1.1257 -0.6414 -0.6414 -0.6088 -0.6088 -0.5790 -0.5790 -0.3867 -0.3867 -0.3649 -0.3649 -0.2625 -0.2625 0.0524 0.0524 0.1004 0.1004 0.1434 0.1434 9.3786 9.3786 9.8052 9.8052 11.1723 11.1723 11.9765 11.9765 12.0552 12.0552 12.6585 12.6585 13.0820 13.0821 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 0.0000 0.0000 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 0.5715 ( 9067 PWs) bands (ev): -47.0807 -47.0807 -20.2592 -20.2592 -19.7003 -19.7003 -19.6839 -19.6839 -19.5892 -19.5892 -19.4082 -19.4082 -19.3338 -19.3338 -18.9943 -18.9943 -18.8578 -18.8578 -18.8293 -18.8293 -18.4465 -18.4465 -18.4206 -18.4206 -7.2713 -7.2713 -7.2477 -7.2477 -7.2214 -7.2214 -7.1735 -7.1735 -7.1631 -7.1631 -7.1078 -7.1078 -3.6740 -3.6740 -2.4826 -2.4826 -2.3325 -2.3325 -2.2598 -2.2598 -1.7646 -1.7646 -1.6153 -1.6153 -1.4312 -1.4312 -1.3023 -1.3023 -1.0913 -1.0913 -0.5960 -0.5960 -0.5846 -0.5846 -0.5479 -0.5479 -0.4498 -0.4498 -0.4127 -0.4127 -0.3122 -0.3122 -0.0177 -0.0177 0.0836 0.0836 0.1652 0.1652 9.5129 9.5129 10.4660 10.4660 10.8070 10.8070 11.1413 11.1413 12.3194 12.3194 12.9147 12.9148 12.9402 12.9404 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 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 9086 PWs) bands (ev): -47.0807 -47.0807 -20.2408 -20.2408 -19.7284 -19.7284 -19.6630 -19.6630 -19.6468 -19.6468 -19.3505 -19.3505 -19.3290 -19.3290 -19.0002 -19.0002 -18.8584 -18.8584 -18.8388 -18.8388 -18.4571 -18.4571 -18.4137 -18.4137 -7.2707 -7.2707 -7.2586 -7.2586 -7.1890 -7.1890 -7.1794 -7.1794 -7.1623 -7.1623 -7.0898 -7.0898 -3.6653 -3.6653 -2.4411 -2.4411 -2.3140 -2.3140 -2.2806 -2.2806 -1.8471 -1.8471 -1.5312 -1.5312 -1.4318 -1.4318 -1.3879 -1.3879 -1.0490 -1.0490 -0.6521 -0.6521 -0.5689 -0.5689 -0.5545 -0.5545 -0.4960 -0.4960 -0.4006 -0.4006 -0.2986 -0.2986 -0.0274 -0.0274 0.0053 0.0053 0.2088 0.2088 9.9675 9.9675 10.1920 10.1920 10.5368 10.5368 11.5886 11.5886 11.9505 11.9505 12.6825 12.6825 13.2697 13.2701 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 0.0000 0.0000 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 5.7466 ev ! total energy = -445.86082703 Ry Harris-Foulkes estimate = -445.86082703 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -257.30710748 Ry hartree contribution = 163.80905867 Ry xc contribution = -93.86789699 Ry ewald contribution = -258.49488123 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaAlH8xNF3x2.save init_run : 3.69s CPU 3.83s WALL ( 1 calls) electrons : 53.72s CPU 54.36s WALL ( 1 calls) Called by init_run: wfcinit : 1.92s CPU 1.99s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 46.52s CPU 47.05s WALL ( 8 calls) sum_band : 6.66s CPU 6.73s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.46s CPU 0.49s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.17s WALL ( 323 calls) cegterg : 45.39s CPU 45.83s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.38s WALL ( 152 calls) addusdens : 0.39s CPU 0.40s WALL ( 8 calls) Called by *egterg: h_psi : 31.58s CPU 31.81s WALL ( 668 calls) s_psi : 1.66s CPU 1.66s WALL ( 668 calls) g_psi : 0.04s CPU 0.07s WALL ( 497 calls) cdiaghg : 8.10s CPU 8.19s WALL ( 649 calls) cegterg:over : 1.95s CPU 1.99s WALL ( 497 calls) cegterg:upda : 1.56s CPU 1.59s WALL ( 497 calls) cegterg:last : 0.57s CPU 0.57s WALL ( 152 calls) cdiaghg:chol : 0.51s CPU 0.49s WALL ( 649 calls) cdiaghg:inve : 0.33s CPU 0.34s WALL ( 649 calls) cdiaghg:para : 0.63s CPU 0.63s WALL ( 1298 calls) Called by h_psi: h_psi:vloc : 28.15s CPU 28.48s WALL ( 668 calls) h_psi:vnl : 3.26s CPU 3.21s WALL ( 668 calls) add_vuspsi : 1.53s CPU 1.49s WALL ( 668 calls) General routines calbec : 2.30s CPU 2.30s WALL ( 820 calls) fft : 0.10s CPU 0.10s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 30.92s CPU 31.22s WALL ( 175496 calls) interpolate : 0.04s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 10.44s CPU 10.44s WALL ( 175827 calls) PWSCF : 1m 1.46s CPU 1m 3.57s WALL This run was terminated on: 19:25:23 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=