Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:42:19 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 74 61 17 2550 1905 281 Max 75 62 18 2554 1927 284 Sum 2689 2221 625 91881 69041 10177 bravais-lattice index = 14 lattice parameter (alat) = 10.9612 a.u. unit-cell volume = 931.2251 (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 = 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)= 10.961161 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Cu 11.00 63.54600 Cu( 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: 91881 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 69041 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 478, 96) NL pseudopotentials 0.73 Mb ( 239, 200) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2551) G-vector shells 0.00 Mb ( 585) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.80 Mb ( 478, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.59 Mb ( 200, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.95581, renormalised to 80.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 67.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 total cpu time spent up to now is 14.5 secs total energy = -629.33547358 Ry Harris-Foulkes estimate = -631.02077361 Ry estimated scf accuracy < 2.06148250 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 3.9 total cpu time spent up to now is 22.6 secs total energy = -629.46238597 Ry Harris-Foulkes estimate = -632.36740653 Ry estimated scf accuracy < 7.31408027 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 3.5 total cpu time spent up to now is 30.0 secs total energy = -630.51854182 Ry Harris-Foulkes estimate = -630.55427082 Ry estimated scf accuracy < 0.07617556 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-05, avg # of iterations = 5.6 total cpu time spent up to now is 38.9 secs total energy = -630.53445471 Ry Harris-Foulkes estimate = -630.53936358 Ry estimated scf accuracy < 0.01320800 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 4.4 total cpu time spent up to now is 46.2 secs total energy = -630.53675285 Ry Harris-Foulkes estimate = -630.53743606 Ry estimated scf accuracy < 0.00232282 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 4.9 total cpu time spent up to now is 53.5 secs total energy = -630.53715576 Ry Harris-Foulkes estimate = -630.53716813 Ry estimated scf accuracy < 0.00004742 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-08, avg # of iterations = 4.3 total cpu time spent up to now is 60.5 secs total energy = -630.53716779 Ry Harris-Foulkes estimate = -630.53716831 Ry estimated scf accuracy < 0.00000218 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-09, avg # of iterations = 2.8 total cpu time spent up to now is 67.6 secs total energy = -630.53716837 Ry Harris-Foulkes estimate = -630.53716837 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 74.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8609 PWs) bands (ev): -45.3482 -45.3482 -23.9462 -23.9462 -23.9077 -23.9077 -18.5243 -18.5243 -18.0646 -18.0646 -18.0291 -18.0291 -18.0291 -18.0291 -17.7444 -17.7444 -17.7444 -17.7444 -17.2329 -17.2329 -17.0836 -17.0836 -17.0836 -17.0836 -7.7271 -7.7271 -7.5939 -7.5939 -7.4720 -7.4720 -7.4720 -7.4720 -7.3304 -7.3304 -7.3304 -7.3304 -2.1657 -2.1657 -1.5836 -1.5836 -1.5836 -1.5836 -0.9481 -0.9481 -0.9481 -0.9481 -0.8887 -0.8887 -0.5868 -0.5868 -0.5760 -0.5760 -0.5760 -0.5760 1.2395 1.2395 1.2395 1.2395 1.2691 1.2691 1.3945 1.3945 1.4625 1.4625 1.4625 1.4625 1.8790 1.8790 1.9108 1.9108 1.9108 1.9108 2.1064 2.1064 2.1064 2.1064 2.2354 2.2354 4.2549 4.2549 4.2549 4.2549 9.0565 9.0565 11.9392 11.9392 11.9393 11.9393 12.4237 12.4237 12.4333 12.4333 12.4333 12.4334 14.1214 14.1247 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 0.0029 0.0029 0.0029 0.0029 0.0000 0.0000 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 ( 8648 PWs) bands (ev): -45.3482 -45.3482 -23.9415 -23.9415 -23.9104 -23.9104 -18.5417 -18.5417 -18.0389 -18.0389 -18.0081 -18.0081 -18.0044 -18.0044 -17.7785 -17.7785 -17.7756 -17.7756 -17.2360 -17.2360 -17.0943 -17.0943 -17.0749 -17.0749 -7.6989 -7.6989 -7.5921 -7.5921 -7.4497 -7.4497 -7.4326 -7.4326 -7.3346 -7.3346 -7.3207 -7.3207 -2.0574 -2.0574 -1.6089 -1.6089 -1.6077 -1.6077 -0.9717 -0.9717 -0.9353 -0.9353 -0.8811 -0.8811 -0.6680 -0.6680 -0.5064 -0.5064 -0.5001 -0.5001 1.1471 1.1471 1.1617 1.1617 1.1999 1.1999 1.2858 1.2858 1.3933 1.3933 1.4311 1.4311 1.8123 1.8123 1.8380 1.8380 1.8656 1.8656 2.1212 2.1212 2.1467 2.1467 2.2651 2.2651 4.2243 4.2243 4.2247 4.2247 9.5170 9.5170 12.1715 12.1715 12.1719 12.1719 12.3774 12.3774 12.7007 12.7007 12.7060 12.7060 14.1210 14.1210 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 0.0266 0.0266 0.0257 0.0257 0.0000 0.0000 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 ( 8640 PWs) bands (ev): -45.3482 -45.3482 -23.9302 -23.9302 -23.9184 -23.9184 -18.5678 -18.5678 -17.9810 -17.9810 -17.9614 -17.9614 -17.9544 -17.9544 -17.8507 -17.8507 -17.8447 -17.8447 -17.2531 -17.2531 -17.1036 -17.1036 -17.0617 -17.0617 -7.6428 -7.6428 -7.6020 -7.6020 -7.4003 -7.4003 -7.3555 -7.3555 -7.3545 -7.3545 -7.3143 -7.3143 -1.8534 -1.8534 -1.6448 -1.6448 -1.6421 -1.6421 -1.0021 -1.0021 -0.9107 -0.9107 -0.8546 -0.8546 -0.8356 -0.8356 -0.3804 -0.3804 -0.3758 -0.3758 0.8296 0.8296 0.9990 0.9990 1.0092 1.0092 1.3519 1.3519 1.3646 1.3646 1.3991 1.3991 1.6846 1.6846 1.7081 1.7081 1.7868 1.7868 2.1239 2.1239 2.1943 2.1943 2.3013 2.3013 4.1794 4.1794 4.1808 4.1808 10.6248 10.6248 11.8197 11.8197 12.7174 12.7174 12.7184 12.7184 13.2061 13.2061 13.2087 13.2087 13.9516 13.9526 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 0.4253 0.4253 0.4002 0.4002 0.0000 0.0000 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 ( 8648 PWs) bands (ev): -45.3482 -45.3482 -23.9415 -23.9415 -23.9104 -23.9104 -18.5417 -18.5417 -18.0389 -18.0389 -18.0081 -18.0081 -18.0044 -18.0044 -17.7785 -17.7785 -17.7756 -17.7756 -17.2360 -17.2360 -17.0943 -17.0943 -17.0749 -17.0749 -7.6989 -7.6989 -7.5921 -7.5921 -7.4497 -7.4497 -7.4326 -7.4326 -7.3346 -7.3346 -7.3207 -7.3207 -2.0574 -2.0574 -1.6089 -1.6089 -1.6077 -1.6077 -0.9717 -0.9717 -0.9353 -0.9353 -0.8811 -0.8811 -0.6680 -0.6680 -0.5064 -0.5064 -0.5001 -0.5001 1.1471 1.1471 1.1617 1.1617 1.1999 1.1999 1.2858 1.2858 1.3933 1.3933 1.4311 1.4311 1.8123 1.8123 1.8380 1.8380 1.8656 1.8656 2.1212 2.1212 2.1467 2.1467 2.2651 2.2651 4.2243 4.2243 4.2247 4.2247 9.5170 9.5170 12.1715 12.1715 12.1719 12.1719 12.3774 12.3774 12.7007 12.7007 12.7060 12.7060 14.1210 14.1210 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 0.0266 0.0266 0.0257 0.0257 0.0000 0.0000 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 ( 8652 PWs) bands (ev): -45.3482 -45.3482 -23.9404 -23.9404 -23.9108 -23.9108 -18.5355 -18.5355 -18.0587 -18.0587 -18.0333 -18.0333 -17.9512 -17.9512 -17.8329 -17.8329 -17.7426 -17.7426 -17.2332 -17.2332 -17.0866 -17.0866 -17.0835 -17.0835 -7.6917 -7.6917 -7.5900 -7.5900 -7.4474 -7.4474 -7.4160 -7.4160 -7.3315 -7.3315 -7.3192 -7.3192 -2.0378 -2.0378 -1.6506 -1.6506 -1.5841 -1.5841 -1.0065 -1.0065 -0.9187 -0.9187 -0.8681 -0.8681 -0.5551 -0.5551 -0.5499 -0.5499 -0.5282 -0.5282 1.1668 1.1668 1.1759 1.1759 1.1859 1.1859 1.2014 1.2014 1.3591 1.3591 1.3967 1.3967 1.7683 1.7683 1.7914 1.7914 1.8967 1.8967 2.0892 2.0892 2.1840 2.1840 2.2909 2.2909 4.1507 4.1507 4.2555 4.2555 9.6670 9.6670 12.2010 12.2010 12.2051 12.2051 12.5353 12.5354 12.7720 12.7720 12.7755 12.7756 13.7980 13.7981 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 0.8586 0.8586 0.0027 0.0027 0.0000 0.0000 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 ( 8590 PWs) bands (ev): -45.3482 -45.3482 -23.9325 -23.9325 -23.9158 -23.9158 -18.5418 -18.5418 -18.0356 -18.0356 -18.0129 -18.0129 -17.9210 -17.9210 -17.8874 -17.8874 -17.7737 -17.7737 -17.2380 -17.2380 -17.0977 -17.0977 -17.0711 -17.0711 -7.6498 -7.6498 -7.5918 -7.5918 -7.4109 -7.4109 -7.3541 -7.3541 -7.3398 -7.3398 -7.3099 -7.3099 -1.8957 -1.8957 -1.6941 -1.6941 -1.6085 -1.6085 -1.0418 -1.0418 -0.9041 -0.9041 -0.8464 -0.8464 -0.6630 -0.6630 -0.4661 -0.4661 -0.3870 -0.3870 0.9133 0.9133 1.0251 1.0251 1.1218 1.1218 1.2423 1.2423 1.2627 1.2627 1.3498 1.3498 1.6523 1.6523 1.6815 1.6815 1.8410 1.8410 2.1087 2.1087 2.2222 2.2222 2.3284 2.3284 4.0687 4.0687 4.2268 4.2268 10.5479 10.5479 12.2446 12.2446 12.5908 12.5908 12.6645 12.6645 13.0538 13.0538 13.2180 13.2180 13.6091 13.6092 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 0.9996 0.9996 0.0221 0.0221 0.0000 0.0000 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 ( 8646 PWs) bands (ev): -45.3482 -45.3482 -23.9249 -23.9249 -23.9224 -23.9224 -18.5513 -18.5513 -18.0259 -18.0259 -17.9700 -17.9700 -17.9369 -17.9369 -17.8501 -17.8501 -17.8436 -17.8436 -17.2429 -17.2429 -17.1011 -17.1011 -17.0663 -17.0663 -7.6182 -7.6182 -7.6076 -7.6076 -7.3751 -7.3751 -7.3620 -7.3620 -7.3266 -7.3266 -7.3131 -7.3131 -1.7815 -1.7815 -1.7312 -1.7312 -1.6431 -1.6431 -0.9987 -0.9987 -0.9364 -0.9364 -0.8549 -0.8549 -0.7224 -0.7224 -0.3995 -0.3995 -0.3613 -0.3613 0.8582 0.8582 0.9924 0.9924 1.0211 1.0211 1.1972 1.1972 1.2485 1.2485 1.3593 1.3593 1.6371 1.6371 1.6906 1.6906 1.7470 1.7470 2.1536 2.1536 2.2133 2.2133 2.3268 2.3268 4.0896 4.0896 4.1810 4.1810 11.3080 11.3080 11.7508 11.7508 12.6468 12.6469 13.0580 13.0580 13.0715 13.0715 13.3015 13.3016 13.8476 13.8479 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 0.9982 0.9982 0.3967 0.3967 0.0000 0.0000 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 ( 8642 PWs) bands (ev): -45.3482 -45.3482 -23.9351 -23.9351 -23.9144 -23.9144 -18.5505 -18.5505 -18.0491 -18.0491 -17.9661 -17.9661 -17.9538 -17.9538 -17.8498 -17.8498 -17.7937 -17.7937 -17.2386 -17.2386 -17.0999 -17.0999 -17.0699 -17.0699 -7.6634 -7.6634 -7.5926 -7.5926 -7.4192 -7.4192 -7.3823 -7.3823 -7.3394 -7.3394 -7.3131 -7.3131 -1.9244 -1.9244 -1.6451 -1.6451 -1.6423 -1.6423 -0.9977 -0.9977 -0.9241 -0.9241 -0.8683 -0.8683 -0.6743 -0.6743 -0.5177 -0.5177 -0.3868 -0.3868 0.9598 0.9598 1.1144 1.1144 1.1397 1.1397 1.2437 1.2437 1.2574 1.2574 1.3919 1.3919 1.7198 1.7198 1.7537 1.7537 1.8122 1.8122 2.1497 2.1497 2.1804 2.1804 2.2973 2.2973 4.1781 4.1781 4.1816 4.1816 10.1910 10.1910 12.3106 12.3106 12.5575 12.5575 12.5765 12.5765 12.6999 12.7000 13.1325 13.1325 13.8570 13.8573 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 0.4490 0.4490 0.3863 0.3863 0.0000 0.0000 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 ( 8640 PWs) bands (ev): -45.3482 -45.3482 -23.9302 -23.9302 -23.9184 -23.9184 -18.5678 -18.5678 -17.9810 -17.9810 -17.9614 -17.9614 -17.9544 -17.9544 -17.8507 -17.8507 -17.8447 -17.8447 -17.2531 -17.2531 -17.1036 -17.1036 -17.0617 -17.0617 -7.6428 -7.6428 -7.6020 -7.6020 -7.4003 -7.4003 -7.3555 -7.3555 -7.3545 -7.3545 -7.3143 -7.3143 -1.8534 -1.8534 -1.6448 -1.6448 -1.6421 -1.6421 -1.0021 -1.0021 -0.9107 -0.9107 -0.8546 -0.8546 -0.8356 -0.8356 -0.3804 -0.3804 -0.3758 -0.3758 0.8296 0.8296 0.9990 0.9990 1.0092 1.0092 1.3519 1.3519 1.3646 1.3646 1.3991 1.3991 1.6846 1.6846 1.7081 1.7081 1.7868 1.7868 2.1239 2.1239 2.1943 2.1943 2.3013 2.3013 4.1794 4.1794 4.1808 4.1808 10.6248 10.6248 11.8197 11.8197 12.7174 12.7174 12.7184 12.7184 13.2061 13.2061 13.2087 13.2087 13.9507 13.9527 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 0.4253 0.4253 0.4002 0.4002 0.0000 0.0000 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 ( 8590 PWs) bands (ev): -45.3482 -45.3482 -23.9325 -23.9325 -23.9158 -23.9158 -18.5418 -18.5418 -18.0356 -18.0356 -18.0129 -18.0129 -17.9210 -17.9210 -17.8874 -17.8874 -17.7737 -17.7737 -17.2380 -17.2380 -17.0977 -17.0977 -17.0711 -17.0711 -7.6498 -7.6498 -7.5918 -7.5918 -7.4109 -7.4109 -7.3541 -7.3541 -7.3398 -7.3398 -7.3099 -7.3099 -1.8957 -1.8957 -1.6941 -1.6941 -1.6085 -1.6085 -1.0418 -1.0418 -0.9041 -0.9041 -0.8464 -0.8464 -0.6630 -0.6630 -0.4661 -0.4661 -0.3870 -0.3870 0.9133 0.9133 1.0251 1.0251 1.1218 1.1218 1.2423 1.2423 1.2627 1.2627 1.3498 1.3498 1.6523 1.6523 1.6815 1.6815 1.8410 1.8410 2.1087 2.1087 2.2222 2.2222 2.3284 2.3284 4.0687 4.0687 4.2268 4.2268 10.5479 10.5479 12.2446 12.2446 12.5908 12.5908 12.6645 12.6645 13.0538 13.0538 13.2180 13.2180 13.6091 13.6092 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 0.9996 0.9996 0.0221 0.0221 0.0000 0.0000 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 ( 8588 PWs) bands (ev): -45.3482 -45.3482 -23.9309 -23.9309 -23.9159 -23.9159 -18.5024 -18.5024 -18.0656 -18.0656 -18.0399 -18.0399 -18.0054 -18.0054 -17.8380 -17.8380 -17.7397 -17.7397 -17.2312 -17.2312 -17.0842 -17.0842 -17.0832 -17.0832 -7.6387 -7.6387 -7.5844 -7.5844 -7.4076 -7.4076 -7.3319 -7.3319 -7.3165 -7.3165 -7.3013 -7.3013 -1.9394 -1.9394 -1.6859 -1.6859 -1.5848 -1.5848 -1.1259 -1.1259 -0.8649 -0.8649 -0.8096 -0.8096 -0.5098 -0.5098 -0.5089 -0.5089 -0.3757 -0.3757 0.8327 0.8327 1.0702 1.0702 1.0804 1.0804 1.1006 1.1006 1.2963 1.2963 1.3331 1.3331 1.5490 1.5490 1.5707 1.5707 1.8873 1.8873 2.0366 2.0366 2.2775 2.2775 2.3780 2.3780 3.9066 3.9066 4.2563 4.2563 11.0593 11.0593 12.1971 12.1971 12.6650 12.6650 12.9019 12.9019 13.0441 13.0441 13.5532 13.5533 13.5582 13.5583 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 0.0026 0.0026 0.0000 0.0000 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 ( 8616 PWs) bands (ev): -45.3482 -45.3482 -23.9269 -23.9269 -23.9192 -23.9192 -18.5101 -18.5101 -18.0515 -18.0515 -18.0281 -18.0281 -18.0049 -18.0049 -17.8297 -17.8297 -17.7717 -17.7717 -17.2315 -17.2315 -17.0894 -17.0894 -17.0781 -17.0781 -7.6211 -7.6211 -7.5915 -7.5915 -7.3874 -7.3874 -7.3414 -7.3414 -7.3059 -7.3059 -7.3001 -7.3001 -1.8871 -1.8871 -1.6938 -1.6938 -1.6085 -1.6085 -1.0957 -1.0957 -0.8921 -0.8921 -0.8235 -0.8235 -0.5508 -0.5508 -0.4432 -0.4432 -0.3726 -0.3726 0.8601 0.8601 1.0470 1.0470 1.0614 1.0614 1.0996 1.0996 1.1533 1.1533 1.3215 1.3215 1.5446 1.5446 1.5793 1.5793 1.8347 1.8347 2.0890 2.0890 2.2695 2.2695 2.3728 2.3728 3.9232 3.9232 4.2276 4.2276 11.7669 11.7669 11.9788 11.9788 12.5268 12.5268 12.8981 12.8981 12.9961 12.9961 13.6089 13.6089 13.7226 13.7227 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 0.0210 0.0210 0.0000 0.0000 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 ( 8646 PWs) bands (ev): -45.3482 -45.3482 -23.9249 -23.9249 -23.9224 -23.9224 -18.5513 -18.5513 -18.0259 -18.0259 -17.9700 -17.9700 -17.9369 -17.9369 -17.8501 -17.8501 -17.8436 -17.8436 -17.2429 -17.2429 -17.1011 -17.1011 -17.0663 -17.0663 -7.6182 -7.6182 -7.6076 -7.6076 -7.3751 -7.3751 -7.3620 -7.3620 -7.3266 -7.3266 -7.3131 -7.3131 -1.7815 -1.7815 -1.7312 -1.7312 -1.6431 -1.6431 -0.9987 -0.9987 -0.9364 -0.9364 -0.8549 -0.8549 -0.7224 -0.7224 -0.3995 -0.3995 -0.3613 -0.3613 0.8582 0.8582 0.9924 0.9924 1.0211 1.0211 1.1972 1.1972 1.2485 1.2485 1.3593 1.3593 1.6371 1.6371 1.6906 1.6906 1.7470 1.7470 2.1536 2.1536 2.2133 2.2133 2.3268 2.3268 4.0896 4.0896 4.1810 4.1810 11.3080 11.3080 11.7508 11.7508 12.6468 12.6468 13.0579 13.0580 13.0715 13.0715 13.3015 13.3016 13.8474 13.8479 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 0.9982 0.9982 0.3967 0.3967 0.0000 0.0000 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 ( 8590 PWs) bands (ev): -45.3482 -45.3482 -23.9325 -23.9325 -23.9158 -23.9158 -18.5418 -18.5418 -18.0356 -18.0356 -18.0129 -18.0129 -17.9210 -17.9210 -17.8874 -17.8874 -17.7737 -17.7737 -17.2380 -17.2380 -17.0977 -17.0977 -17.0711 -17.0711 -7.6498 -7.6498 -7.5918 -7.5918 -7.4109 -7.4109 -7.3541 -7.3541 -7.3398 -7.3398 -7.3099 -7.3099 -1.8957 -1.8957 -1.6941 -1.6941 -1.6085 -1.6085 -1.0418 -1.0418 -0.9041 -0.9041 -0.8464 -0.8464 -0.6630 -0.6630 -0.4661 -0.4661 -0.3870 -0.3870 0.9133 0.9133 1.0251 1.0251 1.1218 1.1218 1.2423 1.2423 1.2627 1.2627 1.3498 1.3498 1.6523 1.6523 1.6815 1.6815 1.8410 1.8410 2.1087 2.1087 2.2222 2.2222 2.3284 2.3284 4.0687 4.0687 4.2268 4.2268 10.5479 10.5479 12.2446 12.2446 12.5908 12.5908 12.6645 12.6645 13.0538 13.0538 13.2180 13.2180 13.6091 13.6092 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 0.9996 0.9996 0.0221 0.0221 0.0000 0.0000 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 ( 8642 PWs) bands (ev): -45.3482 -45.3482 -23.9351 -23.9351 -23.9144 -23.9144 -18.5505 -18.5505 -18.0491 -18.0491 -17.9661 -17.9661 -17.9538 -17.9538 -17.8498 -17.8498 -17.7937 -17.7937 -17.2386 -17.2386 -17.0999 -17.0999 -17.0699 -17.0699 -7.6634 -7.6634 -7.5926 -7.5926 -7.4192 -7.4192 -7.3823 -7.3823 -7.3394 -7.3394 -7.3131 -7.3131 -1.9244 -1.9244 -1.6451 -1.6451 -1.6423 -1.6423 -0.9977 -0.9977 -0.9241 -0.9241 -0.8683 -0.8683 -0.6743 -0.6743 -0.5177 -0.5177 -0.3868 -0.3868 0.9598 0.9598 1.1144 1.1144 1.1397 1.1397 1.2437 1.2437 1.2574 1.2574 1.3919 1.3919 1.7198 1.7198 1.7537 1.7537 1.8122 1.8122 2.1497 2.1497 2.1804 2.1804 2.2973 2.2973 4.1781 4.1781 4.1816 4.1816 10.1910 10.1910 12.3106 12.3106 12.5575 12.5575 12.5765 12.5765 12.6999 12.7000 13.1325 13.1325 13.8570 13.8573 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 0.4490 0.4490 0.3863 0.3863 0.0000 0.0000 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 ( 8624 PWs) bands (ev): -45.3482 -45.3482 -23.9264 -23.9264 -23.9201 -23.9201 -18.5268 -18.5268 -18.0524 -18.0524 -18.0182 -18.0182 -17.9401 -17.9401 -17.8652 -17.8652 -17.7876 -17.7876 -17.2333 -17.2333 -17.0936 -17.0936 -17.0750 -17.0750 -7.6203 -7.6203 -7.5967 -7.5967 -7.3816 -7.3816 -7.3499 -7.3499 -7.3157 -7.3157 -7.3045 -7.3045 -1.8319 -1.8319 -1.7313 -1.7313 -1.6196 -1.6196 -1.0408 -1.0408 -0.9400 -0.9400 -0.8310 -0.8310 -0.5731 -0.5731 -0.4599 -0.4599 -0.3725 -0.3725 0.9133 0.9133 1.0278 1.0278 1.0470 1.0470 1.1438 1.1438 1.1784 1.1784 1.2646 1.2646 1.5577 1.5577 1.6738 1.6738 1.7823 1.7823 2.1470 2.1470 2.2287 2.2287 2.3570 2.3570 3.9928 3.9928 4.2045 4.2045 11.4318 11.4318 12.2643 12.2643 12.4509 12.4509 12.9090 12.9090 13.0042 13.0042 13.3972 13.3972 13.6598 13.6598 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 0.1047 0.1047 0.0000 0.0000 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 ( 8646 PWs) bands (ev): -45.3482 -45.3482 -23.9249 -23.9249 -23.9224 -23.9224 -18.5513 -18.5513 -18.0259 -18.0259 -17.9700 -17.9700 -17.9369 -17.9369 -17.8501 -17.8501 -17.8436 -17.8436 -17.2429 -17.2429 -17.1011 -17.1011 -17.0663 -17.0663 -7.6182 -7.6182 -7.6076 -7.6076 -7.3751 -7.3751 -7.3620 -7.3620 -7.3266 -7.3266 -7.3131 -7.3131 -1.7815 -1.7815 -1.7312 -1.7312 -1.6431 -1.6431 -0.9987 -0.9987 -0.9364 -0.9364 -0.8549 -0.8549 -0.7224 -0.7224 -0.3995 -0.3995 -0.3613 -0.3613 0.8582 0.8582 0.9924 0.9924 1.0211 1.0211 1.1972 1.1972 1.2485 1.2485 1.3593 1.3593 1.6371 1.6371 1.6906 1.6906 1.7470 1.7470 2.1536 2.1536 2.2133 2.2133 2.3268 2.3268 4.0896 4.0896 4.1810 4.1810 11.3080 11.3080 11.7508 11.7508 12.6468 12.6468 13.0579 13.0580 13.0715 13.0715 13.3016 13.3016 13.8476 13.8477 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 0.9982 0.9982 0.3967 0.3967 0.0000 0.0000 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 ( 8624 PWs) bands (ev): -45.3482 -45.3482 -23.9264 -23.9264 -23.9201 -23.9201 -18.5268 -18.5268 -18.0524 -18.0524 -18.0182 -18.0182 -17.9401 -17.9401 -17.8652 -17.8652 -17.7876 -17.7876 -17.2333 -17.2333 -17.0936 -17.0936 -17.0750 -17.0750 -7.6203 -7.6203 -7.5967 -7.5967 -7.3816 -7.3816 -7.3499 -7.3499 -7.3157 -7.3157 -7.3045 -7.3045 -1.8319 -1.8319 -1.7313 -1.7313 -1.6196 -1.6196 -1.0408 -1.0408 -0.9400 -0.9400 -0.8310 -0.8310 -0.5731 -0.5731 -0.4599 -0.4599 -0.3725 -0.3725 0.9133 0.9133 1.0278 1.0278 1.0470 1.0470 1.1438 1.1438 1.1784 1.1784 1.2646 1.2646 1.5577 1.5577 1.6738 1.6738 1.7823 1.7823 2.1470 2.1470 2.2287 2.2287 2.3570 2.3570 3.9928 3.9928 4.2045 4.2045 11.4318 11.4318 12.2643 12.2643 12.4509 12.4509 12.9090 12.9090 13.0042 13.0042 13.3972 13.3972 13.6598 13.6598 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 0.1047 0.1047 0.0000 0.0000 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 ( 8616 PWs) bands (ev): -45.3482 -45.3482 -23.9269 -23.9269 -23.9192 -23.9192 -18.5101 -18.5101 -18.0515 -18.0515 -18.0281 -18.0281 -18.0049 -18.0049 -17.8297 -17.8297 -17.7717 -17.7717 -17.2315 -17.2315 -17.0894 -17.0894 -17.0781 -17.0781 -7.6211 -7.6211 -7.5915 -7.5915 -7.3874 -7.3874 -7.3414 -7.3414 -7.3059 -7.3059 -7.3001 -7.3001 -1.8871 -1.8871 -1.6938 -1.6938 -1.6085 -1.6085 -1.0957 -1.0957 -0.8921 -0.8921 -0.8235 -0.8235 -0.5508 -0.5508 -0.4432 -0.4432 -0.3726 -0.3726 0.8601 0.8601 1.0470 1.0470 1.0614 1.0614 1.0996 1.0996 1.1533 1.1533 1.3215 1.3215 1.5446 1.5446 1.5793 1.5793 1.8347 1.8347 2.0890 2.0890 2.2695 2.2695 2.3728 2.3728 3.9232 3.9232 4.2276 4.2276 11.7669 11.7669 11.9788 11.9788 12.5268 12.5268 12.8981 12.8981 12.9961 12.9961 13.6089 13.6089 13.7226 13.7227 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 0.0210 0.0210 0.0000 0.0000 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 4.1753 ev ! total energy = -630.53716838 Ry Harris-Foulkes estimate = -630.53716838 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -333.46154455 Ry hartree contribution = 216.93278126 Ry xc contribution = -139.85780125 Ry ewald contribution = -374.14964242 Ry smearing contrib. (-TS) = -0.00096142 Ry convergence has been achieved in 9 iterations Writing output data file K2NaCuF6.save init_run : 2.48s CPU 2.62s WALL ( 1 calls) electrons : 68.57s CPU 69.41s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.16s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 58.85s CPU 59.55s WALL ( 9 calls) sum_band : 8.82s CPU 8.89s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.05s WALL ( 10 calls) newd : 0.84s CPU 0.89s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.19s WALL ( 361 calls) cegterg : 56.96s CPU 57.49s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.77s WALL ( 171 calls) addusdens : 0.67s CPU 0.67s WALL ( 9 calls) Called by *egterg: h_psi : 36.01s CPU 36.38s WALL ( 959 calls) s_psi : 2.26s CPU 2.29s WALL ( 959 calls) g_psi : 0.07s CPU 0.08s WALL ( 769 calls) cdiaghg : 13.42s CPU 13.56s WALL ( 940 calls) cegterg:over : 2.20s CPU 2.28s WALL ( 769 calls) cegterg:upda : 2.15s CPU 2.15s WALL ( 769 calls) cegterg:last : 0.68s CPU 0.67s WALL ( 171 calls) cdiaghg:chol : 0.74s CPU 0.79s WALL ( 940 calls) cdiaghg:inve : 0.60s CPU 0.59s WALL ( 940 calls) cdiaghg:para : 1.01s CPU 1.03s WALL ( 1880 calls) Called by h_psi: h_psi:vloc : 31.38s CPU 31.76s WALL ( 959 calls) h_psi:vnl : 4.48s CPU 4.46s WALL ( 959 calls) add_vuspsi : 2.24s CPU 2.24s WALL ( 959 calls) General routines calbec : 3.04s CPU 3.01s WALL ( 1130 calls) fft : 0.09s CPU 0.12s WALL ( 294 calls) ffts : 0.04s CPU 0.03s WALL ( 76 calls) fftw : 35.26s CPU 35.75s WALL ( 205276 calls) interpolate : 0.06s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 11.40s CPU 11.68s WALL ( 205646 calls) PWSCF : 1m15.83s CPU 1m18.71s WALL This run was terminated on: 17:43:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=