Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:36:58 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 91 90 24 3453 3379 484 Max 92 91 25 3457 3398 486 Sum 3283 3253 889 124389 121989 17477 bravais-lattice index = 14 lattice parameter (alat) = 12.1264 a.u. unit-cell volume = 1260.8877 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 80.0000 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)= 12.126360 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 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. # 2 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. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) F 7.00 18.99840 F( 1.00) Y 11.00 88.90590 Y( 1.00) Cs 9.00 132.90550 Cs( 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: 124389 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 121989 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.30 Mb ( 886, 96) NL pseudopotentials 1.73 Mb ( 443, 256) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3454) G-vector shells 0.01 Mb ( 727) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.19 Mb ( 886, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.75 Mb ( 256, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.91326, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 132.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 17.0 secs total energy = -552.65536422 Ry Harris-Foulkes estimate = -553.94014173 Ry estimated scf accuracy < 1.63770322 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 3.7 total cpu time spent up to now is 29.6 secs total energy = -552.78831318 Ry Harris-Foulkes estimate = -554.08251106 Ry estimated scf accuracy < 2.92153255 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 2.8 total cpu time spent up to now is 40.1 secs total energy = -553.43263787 Ry Harris-Foulkes estimate = -553.44990662 Ry estimated scf accuracy < 0.04631955 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-05, avg # of iterations = 4.8 total cpu time spent up to now is 52.3 secs total energy = -553.44100463 Ry Harris-Foulkes estimate = -553.44143963 Ry estimated scf accuracy < 0.00266032 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 5.4 total cpu time spent up to now is 65.1 secs total energy = -553.44157487 Ry Harris-Foulkes estimate = -553.44156844 Ry estimated scf accuracy < 0.00005798 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-08, avg # of iterations = 4.0 total cpu time spent up to now is 79.1 secs total energy = -553.44160280 Ry Harris-Foulkes estimate = -553.44160215 Ry estimated scf accuracy < 0.00000291 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-09, avg # of iterations = 3.2 total cpu time spent up to now is 90.9 secs total energy = -553.44160397 Ry Harris-Foulkes estimate = -553.44160395 Ry estimated scf accuracy < 0.00000034 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-10, avg # of iterations = 3.0 total cpu time spent up to now is 102.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15185 PWs) bands (ev): -43.8715 -43.8715 -36.4558 -36.4558 -18.1137 -18.1137 -17.4402 -17.4402 -17.4402 -17.4402 -16.7608 -16.7608 -16.5813 -16.5813 -16.5813 -16.5813 -16.1950 -16.1950 -15.8031 -15.8031 -15.8031 -15.8031 -15.5516 -15.5516 -14.9891 -14.9891 -14.9891 -14.9891 -13.5108 -13.5108 -13.5050 -13.5050 -2.7750 -2.7750 -2.3773 -2.3773 -1.6268 -1.6268 -1.6268 -1.6268 -1.0516 -1.0516 -1.0516 -1.0516 0.6640 0.6640 1.2224 1.2224 1.2224 1.2224 1.7082 1.7082 1.8434 1.8434 1.8434 1.8434 1.8550 1.8550 2.0712 2.0712 2.0712 2.0712 2.0967 2.0967 2.1769 2.1769 2.1769 2.1769 2.3407 2.3407 2.4331 2.4331 2.4640 2.4640 2.4640 2.4640 2.5135 2.5135 2.5135 2.5135 9.6043 9.6043 9.8932 9.8932 9.8932 9.8932 9.9502 9.9502 10.5397 10.5397 10.5397 10.5398 11.2628 11.2628 11.2721 11.2722 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 0.0000 0.0000 0.0000 0.0000 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 ( 15244 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1108 -18.1108 -17.4371 -17.4371 -17.4232 -17.4232 -16.7711 -16.7711 -16.6518 -16.6518 -16.6382 -16.6382 -16.0953 -16.0953 -15.7464 -15.7464 -15.7403 -15.7403 -15.5960 -15.5960 -15.0219 -15.0219 -15.0119 -15.0119 -13.5186 -13.5186 -13.5146 -13.5146 -2.6958 -2.6958 -2.3721 -2.3721 -1.5423 -1.5423 -1.4728 -1.4728 -1.0636 -1.0636 -0.9971 -0.9971 0.7594 0.7594 1.1716 1.1716 1.1767 1.1767 1.6325 1.6325 1.7765 1.7765 1.8352 1.8352 1.8921 1.8921 1.9817 1.9817 1.9830 1.9830 2.0724 2.0724 2.1147 2.1147 2.1443 2.1443 2.1962 2.1962 2.3699 2.3699 2.4024 2.4024 2.4122 2.4122 2.4230 2.4230 2.4902 2.4902 9.9028 9.9028 9.9146 9.9146 9.9650 9.9650 10.0659 10.0659 10.8389 10.8389 10.8448 10.8448 11.5340 11.5340 11.5580 11.5581 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 0.0000 0.0000 0.0000 0.0000 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 ( 15247 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1060 -18.1060 -17.4308 -17.4308 -17.3923 -17.3923 -16.7867 -16.7867 -16.7378 -16.7378 -16.7238 -16.7238 -15.9088 -15.9088 -15.7199 -15.7199 -15.6475 -15.6475 -15.6422 -15.6422 -15.0858 -15.0858 -15.0554 -15.0554 -13.5312 -13.5312 -13.5300 -13.5300 -2.5288 -2.5288 -2.4022 -2.4022 -1.3417 -1.3417 -1.1434 -1.1434 -1.1267 -1.1267 -0.9358 -0.9358 0.9555 0.9555 1.1012 1.1012 1.1062 1.1062 1.3367 1.3367 1.5669 1.5669 1.7888 1.7888 1.8290 1.8290 1.8620 1.8620 1.9040 1.9040 1.9528 1.9528 2.0129 2.0129 2.0560 2.0560 2.1999 2.1999 2.2985 2.2985 2.3191 2.3191 2.3307 2.3307 2.3817 2.3817 2.4314 2.4314 9.9497 9.9497 9.9663 9.9663 10.0457 10.0457 10.9592 10.9592 11.5801 11.5801 11.5899 11.5899 11.7520 11.7520 12.0533 12.0537 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 0.0000 0.0000 0.0000 0.0000 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 ( 15244 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1108 -18.1108 -17.4371 -17.4371 -17.4232 -17.4232 -16.7711 -16.7711 -16.6518 -16.6518 -16.6382 -16.6382 -16.0953 -16.0953 -15.7464 -15.7464 -15.7403 -15.7403 -15.5960 -15.5960 -15.0219 -15.0219 -15.0119 -15.0119 -13.5186 -13.5186 -13.5146 -13.5146 -2.6958 -2.6958 -2.3721 -2.3721 -1.5423 -1.5423 -1.4728 -1.4728 -1.0636 -1.0636 -0.9971 -0.9971 0.7594 0.7594 1.1716 1.1716 1.1767 1.1767 1.6325 1.6325 1.7765 1.7765 1.8352 1.8352 1.8921 1.8921 1.9817 1.9817 1.9830 1.9830 2.0724 2.0724 2.1147 2.1147 2.1443 2.1443 2.1962 2.1962 2.3699 2.3699 2.4024 2.4024 2.4122 2.4122 2.4230 2.4230 2.4902 2.4902 9.9028 9.9028 9.9146 9.9146 9.9650 9.9650 10.0659 10.0659 10.8389 10.8389 10.8448 10.8448 11.5340 11.5340 11.5581 11.5582 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 0.0000 0.0000 0.0000 0.0000 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 ( 15233 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1116 -18.1116 -17.4418 -17.4418 -17.4232 -17.4232 -16.7747 -16.7747 -16.6712 -16.6712 -16.5805 -16.5805 -16.1274 -16.1274 -15.8027 -15.8027 -15.6790 -15.6790 -15.5995 -15.5995 -15.0411 -15.0411 -14.9892 -14.9892 -13.5212 -13.5212 -13.5178 -13.5178 -2.6742 -2.6742 -2.3658 -2.3658 -1.5260 -1.5260 -1.4123 -1.4123 -1.0411 -1.0411 -0.9941 -0.9941 0.7528 0.7528 1.1248 1.1248 1.2206 1.2206 1.7041 1.7041 1.7334 1.7334 1.7832 1.7832 1.8618 1.8618 1.9601 1.9601 1.9739 1.9739 2.0281 2.0281 2.0955 2.0955 2.1157 2.1157 2.1853 2.1853 2.3603 2.3603 2.3759 2.3759 2.3779 2.3779 2.4452 2.4452 2.4513 2.4513 9.9229 9.9229 9.9317 9.9317 9.9893 9.9893 10.1474 10.1474 10.8215 10.8215 11.0470 11.0470 11.2256 11.2256 11.8778 11.8802 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 0.0000 0.0000 0.0000 0.0000 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 ( 15249 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1105 -18.1105 -17.4389 -17.4389 -17.4168 -17.4168 -16.7502 -16.7502 -16.7137 -16.7137 -16.6430 -16.6430 -16.0290 -16.0290 -15.7609 -15.7609 -15.7424 -15.7424 -15.5542 -15.5542 -15.0595 -15.0595 -15.0159 -15.0159 -13.5323 -13.5323 -13.5311 -13.5311 -2.5483 -2.5483 -2.3712 -2.3712 -1.3727 -1.3727 -1.1329 -1.1329 -1.0678 -1.0678 -0.9295 -0.9295 0.8169 0.8169 1.1066 1.1066 1.1651 1.1651 1.4853 1.4853 1.5780 1.5780 1.7581 1.7581 1.7694 1.7694 1.8368 1.8368 1.9295 1.9295 1.9692 1.9692 2.0080 2.0080 2.0763 2.0763 2.1345 2.1345 2.2570 2.2570 2.2894 2.2894 2.3253 2.3253 2.3853 2.3853 2.4317 2.4317 9.9694 9.9694 9.9821 9.9821 10.0454 10.0454 10.8466 10.8466 11.2933 11.2933 11.3758 11.3758 11.7021 11.7021 12.2735 12.2735 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 0.0000 0.0000 0.0000 0.0000 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 ( 15229 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1089 -18.1089 -17.4384 -17.4384 -17.4046 -17.4046 -16.7649 -16.7649 -16.7296 -16.7296 -16.6751 -16.6751 -15.9513 -15.9513 -15.8202 -15.8202 -15.6444 -15.6444 -15.5843 -15.5843 -15.0744 -15.0744 -15.0364 -15.0364 -13.5366 -13.5366 -13.5362 -13.5362 -2.4502 -2.4502 -2.4216 -2.4216 -1.2178 -1.2178 -1.1699 -1.1699 -0.9893 -0.9893 -0.9289 -0.9289 0.9039 0.9039 1.0442 1.0442 1.0985 1.0985 1.4380 1.4380 1.5216 1.5216 1.5705 1.5705 1.7969 1.7969 1.8641 1.8641 1.9010 1.9010 1.9528 1.9528 2.0165 2.0165 2.0463 2.0463 2.1854 2.1854 2.1961 2.1961 2.2432 2.2432 2.2794 2.2794 2.3518 2.3518 2.4286 2.4286 9.9790 9.9790 10.0067 10.0067 10.0777 10.0777 11.3256 11.3256 11.6007 11.6007 11.8357 11.8357 11.9521 11.9521 12.1543 12.1543 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 0.0000 0.0000 0.0000 0.0000 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 ( 15253 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1091 -18.1091 -17.4389 -17.4389 -17.4068 -17.4068 -16.7806 -16.7806 -16.7316 -16.7316 -16.6226 -16.6226 -16.0462 -16.0462 -15.7134 -15.7134 -15.6596 -15.6596 -15.6444 -15.6444 -15.0714 -15.0714 -15.0135 -15.0135 -13.5281 -13.5281 -13.5260 -13.5260 -2.5915 -2.5915 -2.3735 -2.3735 -1.4171 -1.4171 -1.2582 -1.2582 -1.0719 -1.0719 -0.9503 -0.9503 0.8626 0.8626 1.1066 1.1066 1.1144 1.1144 1.5834 1.5834 1.6337 1.6337 1.7505 1.7505 1.8205 1.8205 1.8926 1.8926 1.9718 1.9718 2.0145 2.0145 2.0323 2.0323 2.1208 2.1208 2.1319 2.1319 2.2611 2.2611 2.2915 2.2915 2.3676 2.3676 2.3883 2.3883 2.4540 2.4540 9.9290 9.9290 9.9665 9.9665 10.0217 10.0217 10.6292 10.6292 11.1574 11.1574 11.4058 11.4059 11.7612 11.7612 11.7806 11.7806 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 0.0000 0.0000 0.0000 0.0000 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 ( 15247 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1060 -18.1060 -17.4308 -17.4308 -17.3923 -17.3923 -16.7867 -16.7867 -16.7378 -16.7378 -16.7238 -16.7238 -15.9088 -15.9088 -15.7199 -15.7199 -15.6475 -15.6475 -15.6422 -15.6422 -15.0858 -15.0858 -15.0554 -15.0554 -13.5312 -13.5312 -13.5300 -13.5300 -2.5288 -2.5288 -2.4022 -2.4022 -1.3417 -1.3417 -1.1434 -1.1434 -1.1267 -1.1267 -0.9358 -0.9358 0.9555 0.9555 1.1012 1.1012 1.1062 1.1062 1.3367 1.3367 1.5669 1.5669 1.7888 1.7888 1.8290 1.8290 1.8620 1.8620 1.9040 1.9040 1.9528 1.9528 2.0129 2.0129 2.0560 2.0560 2.1999 2.1999 2.2985 2.2985 2.3191 2.3191 2.3307 2.3307 2.3817 2.3817 2.4314 2.4314 9.9497 9.9497 9.9663 9.9663 10.0457 10.0457 10.9592 10.9592 11.5801 11.5801 11.5899 11.5899 11.7520 11.7520 12.0535 12.0536 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 0.0000 0.0000 0.0000 0.0000 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 ( 15249 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1105 -18.1105 -17.4389 -17.4389 -17.4168 -17.4168 -16.7502 -16.7502 -16.7137 -16.7137 -16.6430 -16.6430 -16.0290 -16.0290 -15.7609 -15.7609 -15.7424 -15.7424 -15.5542 -15.5542 -15.0595 -15.0595 -15.0159 -15.0159 -13.5323 -13.5323 -13.5311 -13.5311 -2.5483 -2.5483 -2.3712 -2.3712 -1.3727 -1.3727 -1.1329 -1.1329 -1.0678 -1.0678 -0.9295 -0.9295 0.8169 0.8169 1.1066 1.1066 1.1651 1.1651 1.4853 1.4853 1.5780 1.5780 1.7581 1.7581 1.7694 1.7694 1.8368 1.8368 1.9295 1.9295 1.9692 1.9692 2.0080 2.0080 2.0763 2.0763 2.1345 2.1345 2.2570 2.2570 2.2894 2.2894 2.3253 2.3253 2.3853 2.3853 2.4317 2.4317 9.9694 9.9694 9.9821 9.9821 10.0454 10.0454 10.8466 10.8466 11.2933 11.2933 11.3758 11.3758 11.7021 11.7021 12.2735 12.2735 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 0.0000 0.0000 0.0000 0.0000 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 ( 15260 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1161 -18.1161 -17.4472 -17.4472 -17.4444 -17.4444 -16.6945 -16.6945 -16.6549 -16.6549 -16.5792 -16.5792 -16.1146 -16.1146 -15.8778 -15.8778 -15.8021 -15.8021 -15.4857 -15.4857 -15.0234 -15.0234 -14.9895 -14.9895 -13.5382 -13.5382 -13.5382 -13.5382 -2.5097 -2.5097 -2.3484 -2.3484 -1.3422 -1.3422 -1.0150 -1.0150 -0.9430 -0.9430 -0.8923 -0.8923 0.6833 0.6833 1.2115 1.2115 1.2148 1.2148 1.2809 1.2809 1.6191 1.6191 1.6242 1.6242 1.7419 1.7419 1.7464 1.7464 1.8133 1.8133 1.9306 1.9306 1.9470 1.9470 2.0776 2.0776 2.1406 2.1406 2.2074 2.2074 2.2733 2.2733 2.3185 2.3185 2.3647 2.3647 2.4441 2.4441 10.0066 10.0066 10.0263 10.0263 10.0879 10.0879 10.9764 10.9764 11.1279 11.1279 11.3721 11.3721 12.0104 12.0104 12.4475 12.4475 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 0.0000 0.0000 0.0000 0.0000 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 ( 15244 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1151 -18.1151 -17.4517 -17.4517 -17.4329 -17.4329 -16.7143 -16.7143 -16.6426 -16.6426 -16.6180 -16.6180 -16.0592 -16.0592 -15.9215 -15.9215 -15.7421 -15.7421 -15.4996 -15.4996 -15.0190 -15.0190 -15.0119 -15.0119 -13.5412 -13.5412 -13.5408 -13.5408 -2.4552 -2.4552 -2.3711 -2.3711 -1.2539 -1.2539 -1.0588 -1.0588 -0.9021 -0.9021 -0.8528 -0.8528 0.7169 0.7169 1.1544 1.1544 1.1743 1.1743 1.2547 1.2547 1.5376 1.5376 1.6439 1.6439 1.7063 1.7063 1.7262 1.7262 1.8196 1.8196 1.9371 1.9371 1.9633 1.9633 2.1092 2.1092 2.1746 2.1746 2.1882 2.1882 2.2247 2.2247 2.2579 2.2579 2.2977 2.2977 2.4468 2.4468 10.0169 10.0169 10.0418 10.0418 10.1024 10.1024 11.1905 11.1905 11.5244 11.5244 11.6926 11.6926 11.9266 11.9266 12.1497 12.1497 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 0.0000 0.0000 0.0000 0.0000 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 ( 15229 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1089 -18.1089 -17.4384 -17.4384 -17.4046 -17.4046 -16.7649 -16.7649 -16.7296 -16.7296 -16.6751 -16.6751 -15.9513 -15.9513 -15.8202 -15.8202 -15.6444 -15.6444 -15.5843 -15.5843 -15.0744 -15.0744 -15.0364 -15.0364 -13.5366 -13.5366 -13.5362 -13.5362 -2.4502 -2.4502 -2.4216 -2.4216 -1.2178 -1.2178 -1.1699 -1.1699 -0.9893 -0.9893 -0.9289 -0.9289 0.9039 0.9039 1.0442 1.0442 1.0985 1.0985 1.4380 1.4380 1.5216 1.5216 1.5705 1.5705 1.7969 1.7969 1.8641 1.8641 1.9010 1.9010 1.9528 1.9528 2.0165 2.0165 2.0463 2.0463 2.1854 2.1854 2.1961 2.1961 2.2432 2.2432 2.2794 2.2794 2.3518 2.3518 2.4286 2.4286 9.9790 9.9790 10.0067 10.0067 10.0777 10.0777 11.3256 11.3256 11.6007 11.6007 11.8357 11.8357 11.9521 11.9521 12.1543 12.1543 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 0.0000 0.0000 0.0000 0.0000 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 ( 15249 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1105 -18.1105 -17.4389 -17.4389 -17.4168 -17.4168 -16.7502 -16.7502 -16.7137 -16.7137 -16.6430 -16.6430 -16.0290 -16.0290 -15.7609 -15.7609 -15.7424 -15.7424 -15.5542 -15.5542 -15.0595 -15.0595 -15.0159 -15.0159 -13.5323 -13.5323 -13.5311 -13.5311 -2.5483 -2.5483 -2.3712 -2.3712 -1.3727 -1.3727 -1.1329 -1.1329 -1.0678 -1.0678 -0.9295 -0.9295 0.8169 0.8169 1.1066 1.1066 1.1651 1.1651 1.4853 1.4853 1.5780 1.5780 1.7581 1.7581 1.7694 1.7694 1.8368 1.8368 1.9295 1.9295 1.9692 1.9692 2.0080 2.0080 2.0763 2.0763 2.1345 2.1345 2.2570 2.2570 2.2894 2.2894 2.3253 2.3253 2.3853 2.3853 2.4317 2.4317 9.9694 9.9694 9.9821 9.9821 10.0454 10.0454 10.8466 10.8466 11.2933 11.2933 11.3758 11.3758 11.7021 11.7021 12.2735 12.2735 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 0.0000 0.0000 0.0000 0.0000 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 ( 15253 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1091 -18.1091 -17.4389 -17.4389 -17.4068 -17.4068 -16.7806 -16.7806 -16.7316 -16.7316 -16.6226 -16.6226 -16.0462 -16.0462 -15.7134 -15.7134 -15.6596 -15.6596 -15.6444 -15.6444 -15.0714 -15.0714 -15.0135 -15.0135 -13.5281 -13.5281 -13.5260 -13.5260 -2.5915 -2.5915 -2.3735 -2.3735 -1.4171 -1.4171 -1.2582 -1.2582 -1.0719 -1.0719 -0.9503 -0.9503 0.8626 0.8626 1.1066 1.1066 1.1144 1.1144 1.5834 1.5834 1.6337 1.6337 1.7505 1.7505 1.8205 1.8205 1.8926 1.8926 1.9718 1.9718 2.0145 2.0145 2.0323 2.0323 2.1208 2.1208 2.1319 2.1319 2.2611 2.2611 2.2915 2.2915 2.3676 2.3676 2.3883 2.3883 2.4540 2.4540 9.9290 9.9290 9.9665 9.9665 10.0217 10.0217 10.6292 10.6292 11.1574 11.1574 11.4058 11.4059 11.7612 11.7612 11.7806 11.7806 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 0.0000 0.0000 0.0000 0.0000 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 ( 15208 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1127 -18.1127 -17.4483 -17.4483 -17.4206 -17.4206 -16.7510 -16.7510 -16.6777 -16.6777 -16.6181 -16.6181 -16.0376 -16.0376 -15.8832 -15.8832 -15.6811 -15.6811 -15.5390 -15.5390 -15.0497 -15.0497 -15.0105 -15.0105 -13.5393 -13.5393 -13.5392 -13.5392 -2.4554 -2.4554 -2.3870 -2.3870 -1.2365 -1.2365 -1.1007 -1.1007 -0.9385 -0.9385 -0.8946 -0.8946 0.7853 0.7853 1.0688 1.0688 1.1922 1.1922 1.3426 1.3426 1.5017 1.5017 1.6709 1.6709 1.7005 1.7005 1.7991 1.7991 1.8363 1.8363 1.9844 1.9844 2.0416 2.0416 2.0683 2.0683 2.1353 2.1353 2.1740 2.1740 2.2178 2.2178 2.2330 2.2330 2.3708 2.3708 2.4102 2.4102 10.0110 10.0110 10.0241 10.0241 10.0886 10.0886 11.3403 11.3403 11.5520 11.5520 11.6190 11.6190 12.0367 12.0367 12.0927 12.0927 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 0.0000 0.0000 0.0000 0.0000 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 ( 15229 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1089 -18.1089 -17.4384 -17.4384 -17.4046 -17.4046 -16.7649 -16.7649 -16.7296 -16.7296 -16.6751 -16.6751 -15.9513 -15.9513 -15.8202 -15.8202 -15.6444 -15.6444 -15.5843 -15.5843 -15.0744 -15.0744 -15.0364 -15.0364 -13.5366 -13.5366 -13.5362 -13.5362 -2.4502 -2.4502 -2.4216 -2.4216 -1.2178 -1.2178 -1.1699 -1.1699 -0.9893 -0.9893 -0.9289 -0.9289 0.9039 0.9039 1.0442 1.0442 1.0985 1.0985 1.4380 1.4380 1.5216 1.5216 1.5705 1.5705 1.7969 1.7969 1.8641 1.8641 1.9010 1.9010 1.9528 1.9528 2.0165 2.0165 2.0463 2.0463 2.1854 2.1854 2.1961 2.1961 2.2432 2.2432 2.2794 2.2794 2.3518 2.3518 2.4286 2.4286 9.9790 9.9790 10.0067 10.0067 10.0777 10.0777 11.3256 11.3256 11.6007 11.6007 11.8357 11.8357 11.9521 11.9521 12.1543 12.1543 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 0.0000 0.0000 0.0000 0.0000 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 ( 15208 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1127 -18.1127 -17.4483 -17.4483 -17.4206 -17.4206 -16.7510 -16.7510 -16.6777 -16.6777 -16.6181 -16.6181 -16.0376 -16.0376 -15.8832 -15.8832 -15.6811 -15.6811 -15.5390 -15.5390 -15.0497 -15.0497 -15.0105 -15.0105 -13.5393 -13.5393 -13.5392 -13.5392 -2.4554 -2.4554 -2.3870 -2.3870 -1.2365 -1.2365 -1.1007 -1.1007 -0.9385 -0.9385 -0.8946 -0.8946 0.7853 0.7853 1.0688 1.0688 1.1922 1.1922 1.3426 1.3426 1.5017 1.5017 1.6709 1.6709 1.7005 1.7005 1.7991 1.7991 1.8363 1.8363 1.9844 1.9844 2.0416 2.0416 2.0683 2.0683 2.1353 2.1353 2.1740 2.1740 2.2178 2.2178 2.2330 2.2330 2.3708 2.3708 2.4102 2.4102 10.0110 10.0110 10.0241 10.0241 10.0886 10.0886 11.3403 11.3403 11.5520 11.5520 11.6190 11.6190 12.0367 12.0367 12.0927 12.0927 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 0.0000 0.0000 0.0000 0.0000 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 ( 15244 PWs) bands (ev): -43.8715 -43.8715 -36.4557 -36.4557 -18.1151 -18.1151 -17.4517 -17.4517 -17.4329 -17.4329 -16.7143 -16.7143 -16.6426 -16.6426 -16.6180 -16.6180 -16.0592 -16.0592 -15.9215 -15.9215 -15.7421 -15.7421 -15.4996 -15.4996 -15.0190 -15.0190 -15.0119 -15.0119 -13.5412 -13.5412 -13.5408 -13.5408 -2.4552 -2.4552 -2.3711 -2.3711 -1.2539 -1.2539 -1.0588 -1.0588 -0.9021 -0.9021 -0.8528 -0.8528 0.7169 0.7169 1.1544 1.1544 1.1743 1.1743 1.2547 1.2547 1.5376 1.5376 1.6439 1.6439 1.7063 1.7063 1.7262 1.7262 1.8196 1.8196 1.9371 1.9371 1.9633 1.9633 2.1092 2.1092 2.1746 2.1746 2.1882 2.1882 2.2247 2.2247 2.2579 2.2579 2.2977 2.2977 2.4468 2.4468 10.0169 10.0169 10.0418 10.0418 10.1024 10.1024 11.1905 11.1905 11.5244 11.5244 11.6926 11.6926 11.9266 11.9266 12.1497 12.1497 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 0.0000 0.0000 0.0000 0.0000 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 5.4280 ev ! total energy = -553.44160407 Ry Harris-Foulkes estimate = -553.44160406 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -278.89599043 Ry hartree contribution = 180.65524120 Ry xc contribution = -103.35468653 Ry ewald contribution = -351.84616830 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2NaYF6.save init_run : 3.84s CPU 4.24s WALL ( 1 calls) electrons : 95.00s CPU 96.11s WALL ( 1 calls) Called by init_run: wfcinit : 3.02s CPU 3.25s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 82.46s CPU 83.26s WALL ( 8 calls) sum_band : 10.48s CPU 10.57s WALL ( 8 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 9 calls) v_h : 0.02s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.06s WALL ( 9 calls) newd : 2.13s CPU 2.17s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.42s WALL ( 323 calls) cegterg : 76.47s CPU 77.02s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.38s WALL ( 152 calls) addusdens : 0.48s CPU 0.48s WALL ( 8 calls) Called by *egterg: h_psi : 51.04s CPU 51.45s WALL ( 763 calls) s_psi : 4.79s CPU 4.81s WALL ( 763 calls) g_psi : 0.12s CPU 0.14s WALL ( 592 calls) cdiaghg : 11.50s CPU 11.65s WALL ( 744 calls) cegterg:over : 4.03s CPU 4.02s WALL ( 592 calls) cegterg:upda : 3.73s CPU 3.70s WALL ( 592 calls) cegterg:last : 1.14s CPU 1.15s WALL ( 152 calls) cdiaghg:chol : 0.63s CPU 0.69s WALL ( 744 calls) cdiaghg:inve : 0.55s CPU 0.52s WALL ( 744 calls) cdiaghg:para : 0.90s CPU 0.92s WALL ( 1488 calls) Called by h_psi: h_psi:vloc : 42.27s CPU 42.60s WALL ( 763 calls) h_psi:vnl : 8.54s CPU 8.63s WALL ( 763 calls) add_vuspsi : 4.69s CPU 4.78s WALL ( 763 calls) General routines calbec : 5.13s CPU 5.12s WALL ( 915 calls) fft : 0.12s CPU 0.11s WALL ( 263 calls) ffts : 0.02s CPU 0.03s WALL ( 68 calls) fftw : 47.01s CPU 47.35s WALL ( 195828 calls) interpolate : 0.06s CPU 0.06s WALL ( 68 calls) Parallel routines fft_scatter : 14.46s CPU 14.61s WALL ( 196159 calls) PWSCF : 1m44.50s CPU 1m47.81s WALL This run was terminated on: 17:38:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=