Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:18: 6 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 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 91 25 3502 3502 503 Max 92 92 26 3507 3507 507 Sum 3307 3307 913 126165 126165 18149 bravais-lattice index = 14 lattice parameter (alat) = 12.2600 a.u. unit-cell volume = 1303.0310 (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 = 320.0000 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)= 12.259984 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 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. # 3 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. # 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 Ag 11.00 107.86820 Ag( 1.00) K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 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: 126165 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.29 Mb ( 884, 96) NL pseudopotentials 1.86 Mb ( 442, 276) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3505) G-vector shells 0.01 Mb ( 736) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.18 Mb ( 884, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.81 Mb ( 276, 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 79.90439, renormalised to 80.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 138.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 total cpu time spent up to now is 19.6 secs total energy = -513.59771636 Ry Harris-Foulkes estimate = -515.33557009 Ry estimated scf accuracy < 2.13022155 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 4.1 total cpu time spent up to now is 32.5 secs total energy = -513.84703264 Ry Harris-Foulkes estimate = -516.24776248 Ry estimated scf accuracy < 5.73767546 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 3.0 total cpu time spent up to now is 43.4 secs total energy = -514.79444546 Ry Harris-Foulkes estimate = -514.79734985 Ry estimated scf accuracy < 0.01171521 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 8.3 total cpu time spent up to now is 61.2 secs total energy = -514.79814918 Ry Harris-Foulkes estimate = -514.80079649 Ry estimated scf accuracy < 0.00538846 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-06, avg # of iterations = 3.9 total cpu time spent up to now is 72.8 secs total energy = -514.79961390 Ry Harris-Foulkes estimate = -514.80011232 Ry estimated scf accuracy < 0.00138721 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 2.0 total cpu time spent up to now is 82.2 secs total energy = -514.79989550 Ry Harris-Foulkes estimate = -514.79989860 Ry estimated scf accuracy < 0.00003009 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-08, avg # of iterations = 3.3 total cpu time spent up to now is 93.9 secs total energy = -514.79990653 Ry Harris-Foulkes estimate = -514.79990695 Ry estimated scf accuracy < 0.00000180 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 2.4 total cpu time spent up to now is 104.6 secs total energy = -514.79990687 Ry Harris-Foulkes estimate = -514.79990691 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 3.1 total cpu time spent up to now is 115.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15665 PWs) bands (ev): -23.0473 -23.0473 -17.3466 -17.3466 -17.1397 -17.1397 -17.1313 -17.1313 -17.1313 -17.1313 -17.1109 -17.1109 -17.1109 -17.1109 -13.8222 -13.8222 -13.8048 -13.8048 -6.7968 -6.7968 -6.5404 -6.5404 -6.5404 -6.5404 -3.0269 -3.0269 -2.6359 -2.6359 -1.9511 -1.9511 -1.9511 -1.9511 -1.3279 -1.3279 -1.3279 -1.3279 -1.3025 -1.3025 -1.3025 -1.3025 -0.5160 -0.5160 0.0005 0.0005 0.0322 0.0322 0.0322 0.0322 0.8783 0.8783 1.0154 1.0154 1.0154 1.0154 1.6896 1.6896 1.6896 1.6896 1.7178 1.7178 1.8692 1.8692 2.0399 2.0399 2.0399 2.0399 2.0503 2.0503 2.0804 2.0804 2.0804 2.0804 2.4570 2.4570 2.4570 2.4570 2.4585 2.4585 3.8574 3.8574 3.8574 3.8574 9.0443 9.0443 10.4575 10.4575 10.4575 10.4575 11.0738 11.0738 11.0738 11.0738 11.0781 11.0781 12.5670 12.5899 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 0.9951 0.9951 0.9951 0.9951 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 ( 15767 PWs) bands (ev): -23.0471 -23.0471 -17.3499 -17.3499 -17.1386 -17.1386 -17.1344 -17.1344 -17.1266 -17.1266 -17.1101 -17.1101 -17.1081 -17.1081 -13.8266 -13.8266 -13.8130 -13.8130 -6.7993 -6.7993 -6.5445 -6.5445 -6.5434 -6.5434 -2.9504 -2.9504 -2.6376 -2.6376 -1.8663 -1.8663 -1.7938 -1.7938 -1.3328 -1.3328 -1.2867 -1.2867 -1.2680 -1.2680 -1.2638 -1.2638 -0.4202 -0.4202 -0.0804 -0.0804 -0.0224 -0.0224 -0.0096 -0.0096 0.7824 0.7824 0.8884 0.8884 0.9136 0.9136 1.6684 1.6684 1.6728 1.6728 1.7276 1.7276 1.7729 1.7729 1.9149 1.9149 1.9879 1.9879 2.0192 2.0192 2.0512 2.0512 2.0656 2.0656 2.3675 2.3675 2.4339 2.4339 2.4583 2.4583 3.9181 3.9181 3.9194 3.9194 9.4581 9.4581 10.7341 10.7341 10.7397 10.7397 11.1402 11.1402 11.3061 11.3061 11.3125 11.3125 12.5759 12.5779 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 0.7005 0.7005 0.6794 0.6794 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 ( 15751 PWs) bands (ev): -23.0468 -23.0468 -17.3548 -17.3548 -17.1391 -17.1391 -17.1384 -17.1384 -17.1179 -17.1179 -17.1081 -17.1081 -17.1047 -17.1047 -13.8325 -13.8325 -13.8275 -13.8275 -6.8033 -6.8033 -6.5510 -6.5510 -6.5483 -6.5483 -2.7916 -2.7916 -2.6726 -2.6726 -1.6663 -1.6663 -1.4325 -1.4325 -1.4111 -1.4111 -1.2395 -1.2395 -1.1982 -1.1982 -1.1821 -1.1821 -0.3586 -0.3586 -0.2004 -0.2004 -0.0724 -0.0724 -0.0598 -0.0598 0.5259 0.5259 0.6916 0.6916 0.7389 0.7389 1.5188 1.5188 1.6321 1.6321 1.6346 1.6346 1.7809 1.7809 1.8513 1.8513 1.9477 1.9477 1.9521 1.9521 1.9911 1.9911 1.9948 1.9948 2.2317 2.2317 2.4088 2.4088 2.4600 2.4600 4.0098 4.0098 4.0128 4.0128 10.3196 10.3196 11.2363 11.2363 11.4495 11.4495 11.4570 11.4571 11.7739 11.7739 11.7938 11.7938 12.3740 12.3741 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 0.0028 0.0028 0.0022 0.0022 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 ( 15767 PWs) bands (ev): -23.0471 -23.0471 -17.3499 -17.3499 -17.1386 -17.1386 -17.1344 -17.1344 -17.1266 -17.1266 -17.1101 -17.1101 -17.1081 -17.1081 -13.8266 -13.8266 -13.8130 -13.8130 -6.7993 -6.7993 -6.5445 -6.5445 -6.5434 -6.5434 -2.9504 -2.9504 -2.6376 -2.6376 -1.8663 -1.8663 -1.7938 -1.7938 -1.3328 -1.3328 -1.2867 -1.2867 -1.2680 -1.2680 -1.2638 -1.2638 -0.4202 -0.4202 -0.0804 -0.0804 -0.0224 -0.0224 -0.0096 -0.0096 0.7824 0.7824 0.8884 0.8884 0.9136 0.9136 1.6684 1.6684 1.6728 1.6728 1.7276 1.7276 1.7729 1.7729 1.9149 1.9149 1.9879 1.9879 2.0192 2.0192 2.0512 2.0512 2.0656 2.0656 2.3675 2.3675 2.4339 2.4339 2.4583 2.4583 3.9181 3.9181 3.9194 3.9194 9.4581 9.4581 10.7341 10.7341 10.7397 10.7397 11.1402 11.1402 11.3061 11.3062 11.3125 11.3125 12.5737 12.5784 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 0.7005 0.7005 0.6794 0.6794 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 ( 15801 PWs) bands (ev): -23.0471 -23.0471 -17.3469 -17.3469 -17.1388 -17.1388 -17.1327 -17.1327 -17.1288 -17.1288 -17.1103 -17.1103 -17.1096 -17.1096 -13.8282 -13.8282 -13.8156 -13.8156 -6.7981 -6.7981 -6.5459 -6.5459 -6.5397 -6.5397 -2.9281 -2.9281 -2.6353 -2.6353 -1.8308 -1.8308 -1.7505 -1.7505 -1.3375 -1.3375 -1.3292 -1.3292 -1.2697 -1.2697 -1.2238 -1.2238 -0.3996 -0.3996 -0.0728 -0.0728 -0.0688 -0.0688 -0.0301 -0.0301 0.6975 0.6975 0.9080 0.9080 0.9670 0.9670 1.6539 1.6539 1.6872 1.6872 1.7054 1.7054 1.7621 1.7621 1.9271 1.9271 1.9601 1.9601 1.9927 1.9927 2.0286 2.0286 2.0702 2.0702 2.3282 2.3282 2.4174 2.4174 2.4679 2.4679 3.8587 3.8587 3.9474 3.9474 9.5693 9.5693 10.6903 10.6903 10.8694 10.8694 11.1008 11.1008 11.4513 11.4513 11.4630 11.4630 12.4829 12.4830 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 0.9946 0.9946 0.2126 0.2126 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 ( 15727 PWs) bands (ev): -23.0468 -23.0468 -17.3443 -17.3443 -17.1410 -17.1410 -17.1372 -17.1372 -17.1220 -17.1220 -17.1111 -17.1111 -17.1079 -17.1079 -13.8341 -13.8341 -13.8275 -13.8275 -6.7983 -6.7983 -6.5456 -6.5456 -6.5427 -6.5427 -2.8069 -2.8069 -2.6475 -2.6475 -1.6679 -1.6679 -1.4663 -1.4663 -1.3743 -1.3743 -1.2754 -1.2754 -1.2522 -1.2522 -1.1915 -1.1915 -0.3255 -0.3255 -0.2724 -0.2724 -0.1419 -0.1419 -0.0694 -0.0694 0.6271 0.6271 0.7928 0.7928 0.8365 0.8365 1.5874 1.5874 1.6166 1.6166 1.6902 1.6902 1.7285 1.7285 1.8481 1.8481 1.9077 1.9077 1.9337 1.9337 1.9691 1.9691 2.0400 2.0400 2.2366 2.2366 2.3650 2.3650 2.4596 2.4596 3.9199 3.9199 3.9498 3.9498 10.2282 10.2282 11.0591 11.0591 11.1059 11.1059 11.6296 11.6296 11.8254 11.8254 11.9069 11.9069 12.1624 12.1624 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 0.6712 0.6712 0.1851 0.1851 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 ( 15767 PWs) bands (ev): -23.0467 -23.0467 -17.3457 -17.3457 -17.1420 -17.1420 -17.1392 -17.1392 -17.1175 -17.1175 -17.1114 -17.1114 -17.1059 -17.1059 -13.8348 -13.8348 -13.8335 -13.8335 -6.7997 -6.7997 -6.5494 -6.5494 -6.5426 -6.5426 -2.7234 -2.7234 -2.6868 -2.6868 -1.5506 -1.5506 -1.4315 -1.4315 -1.3285 -1.3285 -1.2453 -1.2453 -1.2124 -1.2124 -1.1814 -1.1814 -0.4170 -0.4170 -0.2319 -0.2319 -0.1784 -0.1784 -0.0869 -0.0869 0.5360 0.5360 0.6907 0.6907 0.8062 0.8062 1.5469 1.5469 1.6391 1.6391 1.6581 1.6581 1.7434 1.7434 1.7666 1.7666 1.8587 1.8587 1.9311 1.9311 1.9688 1.9688 2.0320 2.0320 2.2250 2.2250 2.3394 2.3394 2.4452 2.4452 3.9200 3.9200 4.0114 4.0114 10.5899 10.5899 11.3212 11.3212 11.5078 11.5078 11.7917 11.7917 11.8735 11.8735 12.0879 12.0880 12.3224 12.3224 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 0.6701 0.6701 0.0024 0.0024 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 ( 15767 PWs) bands (ev): -23.0469 -23.0469 -17.3495 -17.3495 -17.1392 -17.1392 -17.1375 -17.1375 -17.1206 -17.1206 -17.1116 -17.1116 -17.1061 -17.1061 -13.8317 -13.8317 -13.8231 -13.8231 -6.8003 -6.8003 -6.5500 -6.5500 -6.5418 -6.5418 -2.8507 -2.8507 -2.6448 -2.6448 -1.7343 -1.7343 -1.5781 -1.5781 -1.3526 -1.3526 -1.2864 -1.2864 -1.2431 -1.2431 -1.1900 -1.1900 -0.3057 -0.3057 -0.2080 -0.2080 -0.1047 -0.1047 -0.0521 -0.0521 0.6092 0.6092 0.7304 0.7304 0.9147 0.9147 1.6144 1.6144 1.6644 1.6644 1.6890 1.6890 1.7344 1.7344 1.8342 1.8342 1.8918 1.8918 1.9888 1.9888 2.0108 2.0108 2.0432 2.0432 2.3015 2.3015 2.3801 2.3801 2.4485 2.4485 3.8977 3.8977 4.0111 4.0111 9.9944 9.9944 10.9640 10.9640 11.2613 11.2613 11.3120 11.3120 11.6321 11.6321 11.7187 11.7187 12.4014 12.4014 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 0.9128 0.9128 0.0025 0.0025 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 ( 15751 PWs) bands (ev): -23.0468 -23.0468 -17.3548 -17.3548 -17.1391 -17.1391 -17.1384 -17.1384 -17.1179 -17.1179 -17.1081 -17.1081 -17.1047 -17.1047 -13.8325 -13.8325 -13.8275 -13.8275 -6.8033 -6.8033 -6.5510 -6.5510 -6.5483 -6.5483 -2.7916 -2.7916 -2.6726 -2.6726 -1.6663 -1.6663 -1.4325 -1.4325 -1.4111 -1.4111 -1.2395 -1.2395 -1.1982 -1.1982 -1.1821 -1.1821 -0.3586 -0.3586 -0.2004 -0.2004 -0.0724 -0.0724 -0.0598 -0.0598 0.5259 0.5259 0.6916 0.6916 0.7389 0.7389 1.5188 1.5188 1.6321 1.6321 1.6346 1.6346 1.7809 1.7809 1.8513 1.8513 1.9477 1.9477 1.9521 1.9521 1.9911 1.9911 1.9948 1.9948 2.2317 2.2317 2.4088 2.4088 2.4600 2.4600 4.0098 4.0098 4.0128 4.0128 10.3196 10.3196 11.2363 11.2363 11.4495 11.4495 11.4570 11.4571 11.7739 11.7739 11.7938 11.7938 12.3740 12.3741 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 0.0028 0.0028 0.0022 0.0022 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 ( 15727 PWs) bands (ev): -23.0468 -23.0468 -17.3443 -17.3443 -17.1410 -17.1410 -17.1372 -17.1372 -17.1220 -17.1220 -17.1111 -17.1111 -17.1079 -17.1079 -13.8341 -13.8341 -13.8275 -13.8275 -6.7983 -6.7983 -6.5456 -6.5456 -6.5427 -6.5427 -2.8069 -2.8069 -2.6475 -2.6475 -1.6679 -1.6679 -1.4663 -1.4663 -1.3743 -1.3743 -1.2754 -1.2754 -1.2522 -1.2522 -1.1915 -1.1915 -0.3255 -0.3255 -0.2724 -0.2724 -0.1419 -0.1419 -0.0694 -0.0694 0.6271 0.6271 0.7928 0.7928 0.8365 0.8365 1.5874 1.5874 1.6166 1.6166 1.6902 1.6902 1.7285 1.7285 1.8481 1.8481 1.9077 1.9077 1.9337 1.9337 1.9691 1.9691 2.0400 2.0400 2.2366 2.2366 2.3650 2.3650 2.4596 2.4596 3.9199 3.9199 3.9498 3.9498 10.2282 10.2282 11.0591 11.0591 11.1059 11.1059 11.6296 11.6296 11.8254 11.8254 11.9069 11.9069 12.1624 12.1624 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 0.6712 0.6712 0.1851 0.1851 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 ( 15704 PWs) bands (ev): -23.0468 -23.0468 -17.3266 -17.3266 -17.1449 -17.1449 -17.1380 -17.1380 -17.1348 -17.1348 -17.1094 -17.1094 -17.1088 -17.1088 -13.8379 -13.8379 -13.8330 -13.8330 -6.7915 -6.7915 -6.5383 -6.5383 -6.5359 -6.5359 -2.7621 -2.7621 -2.6372 -2.6372 -1.5859 -1.5859 -1.4329 -1.4329 -1.3631 -1.3631 -1.2525 -1.2525 -1.2140 -1.2140 -1.2116 -1.2116 -0.4039 -0.4039 -0.3696 -0.3696 -0.2620 -0.2620 -0.0788 -0.0788 0.7800 0.7800 0.8408 0.8408 0.8551 0.8551 1.5898 1.5898 1.5954 1.5954 1.6771 1.6771 1.7011 1.7011 1.8424 1.8424 1.8833 1.8833 1.9179 1.9179 1.9552 1.9552 2.0633 2.0633 2.1045 2.1045 2.3429 2.3429 2.4732 2.4732 3.8160 3.8160 3.8605 3.8605 10.4529 10.4529 10.8899 10.8899 11.1117 11.1117 11.7047 11.7047 11.8711 11.8711 12.2764 12.2764 12.2942 12.2942 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 0.9998 0.9998 0.9938 0.9938 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 ( 15744 PWs) bands (ev): -23.0467 -23.0467 -17.3275 -17.3275 -17.1485 -17.1485 -17.1385 -17.1385 -17.1308 -17.1308 -17.1086 -17.1086 -17.1075 -17.1075 -13.8386 -13.8386 -13.8364 -13.8364 -6.7924 -6.7924 -6.5423 -6.5423 -6.5342 -6.5342 -2.7158 -2.7158 -2.6538 -2.6538 -1.5106 -1.5106 -1.4331 -1.4331 -1.3131 -1.3131 -1.2654 -1.2654 -1.2218 -1.2218 -1.1251 -1.1251 -0.4403 -0.4403 -0.3693 -0.3693 -0.3126 -0.3126 -0.0986 -0.0986 0.7247 0.7247 0.7753 0.7753 0.8486 0.8486 1.6054 1.6054 1.6085 1.6085 1.6447 1.6447 1.6925 1.6925 1.8342 1.8342 1.8502 1.8502 1.9006 1.9006 1.9109 1.9109 2.0631 2.0631 2.1410 2.1410 2.3048 2.3048 2.4546 2.4546 3.7969 3.7969 3.9206 3.9206 10.6605 10.6605 11.1845 11.1845 11.3758 11.3758 11.4680 11.4680 11.8505 11.8505 12.5119 12.5119 12.5336 12.5336 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 0.9999 0.9999 0.6609 0.6609 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 ( 15767 PWs) bands (ev): -23.0467 -23.0467 -17.3457 -17.3457 -17.1420 -17.1420 -17.1392 -17.1392 -17.1175 -17.1175 -17.1114 -17.1114 -17.1059 -17.1059 -13.8348 -13.8348 -13.8335 -13.8335 -6.7997 -6.7997 -6.5494 -6.5494 -6.5426 -6.5426 -2.7234 -2.7234 -2.6868 -2.6868 -1.5506 -1.5506 -1.4315 -1.4315 -1.3285 -1.3285 -1.2453 -1.2453 -1.2124 -1.2124 -1.1814 -1.1814 -0.4170 -0.4170 -0.2319 -0.2319 -0.1784 -0.1784 -0.0869 -0.0869 0.5360 0.5360 0.6907 0.6907 0.8062 0.8062 1.5469 1.5469 1.6391 1.6391 1.6581 1.6581 1.7434 1.7434 1.7666 1.7666 1.8587 1.8587 1.9311 1.9311 1.9688 1.9688 2.0320 2.0320 2.2250 2.2250 2.3394 2.3394 2.4452 2.4452 3.9200 3.9200 4.0114 4.0114 10.5899 10.5899 11.3212 11.3212 11.5078 11.5078 11.7917 11.7917 11.8735 11.8735 12.0879 12.0880 12.3224 12.3224 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 0.6701 0.6701 0.0024 0.0024 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 ( 15727 PWs) bands (ev): -23.0468 -23.0468 -17.3443 -17.3443 -17.1410 -17.1410 -17.1372 -17.1372 -17.1220 -17.1220 -17.1111 -17.1111 -17.1079 -17.1079 -13.8341 -13.8341 -13.8275 -13.8275 -6.7983 -6.7983 -6.5456 -6.5456 -6.5427 -6.5427 -2.8069 -2.8069 -2.6475 -2.6475 -1.6679 -1.6679 -1.4663 -1.4663 -1.3743 -1.3743 -1.2754 -1.2754 -1.2522 -1.2522 -1.1915 -1.1915 -0.3255 -0.3255 -0.2724 -0.2724 -0.1419 -0.1419 -0.0694 -0.0694 0.6271 0.6271 0.7928 0.7928 0.8365 0.8365 1.5874 1.5874 1.6166 1.6166 1.6902 1.6902 1.7285 1.7285 1.8481 1.8481 1.9077 1.9077 1.9337 1.9337 1.9691 1.9691 2.0400 2.0400 2.2366 2.2366 2.3650 2.3650 2.4596 2.4596 3.9199 3.9199 3.9498 3.9498 10.2282 10.2282 11.0591 11.0591 11.1059 11.1059 11.6296 11.6296 11.8254 11.8254 11.9069 11.9069 12.1624 12.1624 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 0.6712 0.6712 0.1851 0.1851 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 ( 15767 PWs) bands (ev): -23.0469 -23.0469 -17.3495 -17.3495 -17.1392 -17.1392 -17.1375 -17.1375 -17.1206 -17.1206 -17.1116 -17.1116 -17.1061 -17.1061 -13.8317 -13.8317 -13.8231 -13.8231 -6.8003 -6.8003 -6.5500 -6.5500 -6.5418 -6.5418 -2.8507 -2.8507 -2.6448 -2.6448 -1.7343 -1.7343 -1.5781 -1.5781 -1.3526 -1.3526 -1.2864 -1.2864 -1.2431 -1.2431 -1.1900 -1.1900 -0.3057 -0.3057 -0.2080 -0.2080 -0.1047 -0.1047 -0.0521 -0.0521 0.6092 0.6092 0.7304 0.7304 0.9147 0.9147 1.6144 1.6144 1.6644 1.6644 1.6890 1.6890 1.7344 1.7344 1.8342 1.8342 1.8918 1.8918 1.9888 1.9888 2.0108 2.0108 2.0432 2.0432 2.3015 2.3015 2.3801 2.3801 2.4485 2.4485 3.8977 3.8977 4.0111 4.0111 9.9944 9.9944 10.9640 10.9640 11.2613 11.2613 11.3120 11.3120 11.6321 11.6321 11.7187 11.7187 12.4014 12.4014 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 0.9128 0.9128 0.0025 0.0025 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 ( 15736 PWs) bands (ev): -23.0467 -23.0467 -17.3348 -17.3348 -17.1446 -17.1446 -17.1401 -17.1401 -17.1257 -17.1257 -17.1095 -17.1095 -17.1069 -17.1069 -13.8374 -13.8374 -13.8352 -13.8352 -6.7952 -6.7952 -6.5460 -6.5460 -6.5363 -6.5363 -2.7232 -2.7232 -2.6607 -2.6607 -1.5288 -1.5288 -1.4169 -1.4169 -1.3111 -1.3111 -1.2640 -1.2640 -1.2313 -1.2313 -1.1680 -1.1680 -0.3975 -0.3975 -0.3071 -0.3071 -0.2796 -0.2796 -0.0996 -0.0996 0.5990 0.5990 0.7794 0.7794 0.8481 0.8481 1.5724 1.5724 1.6275 1.6275 1.6622 1.6622 1.7526 1.7526 1.7924 1.7924 1.8288 1.8288 1.8796 1.8796 1.9764 1.9764 2.0217 2.0217 2.2100 2.2100 2.2967 2.2967 2.4439 2.4439 3.8282 3.8282 3.9705 3.9705 10.6355 10.6355 11.1868 11.1868 11.5230 11.5230 11.5397 11.5397 11.9306 11.9306 12.3434 12.3436 12.4233 12.4233 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 0.9994 0.9994 0.0472 0.0472 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 ( 15767 PWs) bands (ev): -23.0467 -23.0467 -17.3457 -17.3457 -17.1420 -17.1420 -17.1392 -17.1392 -17.1175 -17.1175 -17.1114 -17.1114 -17.1059 -17.1059 -13.8348 -13.8348 -13.8335 -13.8335 -6.7997 -6.7997 -6.5494 -6.5494 -6.5426 -6.5426 -2.7234 -2.7234 -2.6868 -2.6868 -1.5506 -1.5506 -1.4315 -1.4315 -1.3285 -1.3285 -1.2453 -1.2453 -1.2124 -1.2124 -1.1814 -1.1814 -0.4170 -0.4170 -0.2319 -0.2319 -0.1784 -0.1784 -0.0869 -0.0869 0.5360 0.5360 0.6907 0.6907 0.8062 0.8062 1.5469 1.5469 1.6391 1.6391 1.6581 1.6581 1.7434 1.7434 1.7666 1.7666 1.8587 1.8587 1.9311 1.9311 1.9688 1.9688 2.0320 2.0320 2.2250 2.2250 2.3394 2.3394 2.4452 2.4452 3.9200 3.9200 4.0114 4.0114 10.5899 10.5899 11.3212 11.3212 11.5078 11.5078 11.7917 11.7917 11.8735 11.8735 12.0879 12.0880 12.3224 12.3224 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 0.6701 0.6701 0.0024 0.0024 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 ( 15736 PWs) bands (ev): -23.0467 -23.0467 -17.3348 -17.3348 -17.1446 -17.1446 -17.1401 -17.1401 -17.1257 -17.1257 -17.1095 -17.1095 -17.1069 -17.1069 -13.8374 -13.8374 -13.8352 -13.8352 -6.7952 -6.7952 -6.5460 -6.5460 -6.5363 -6.5363 -2.7232 -2.7232 -2.6607 -2.6607 -1.5288 -1.5288 -1.4169 -1.4169 -1.3111 -1.3111 -1.2640 -1.2640 -1.2313 -1.2313 -1.1680 -1.1680 -0.3975 -0.3975 -0.3071 -0.3071 -0.2796 -0.2796 -0.0996 -0.0996 0.5990 0.5990 0.7794 0.7794 0.8481 0.8481 1.5724 1.5724 1.6275 1.6275 1.6622 1.6622 1.7526 1.7526 1.7924 1.7924 1.8288 1.8288 1.8796 1.8796 1.9764 1.9764 2.0217 2.0217 2.2100 2.2100 2.2967 2.2967 2.4439 2.4439 3.8282 3.8282 3.9705 3.9705 10.6355 10.6355 11.1868 11.1868 11.5230 11.5230 11.5397 11.5397 11.9306 11.9306 12.3436 12.3436 12.4233 12.4233 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 0.9994 0.9994 0.0472 0.0472 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 ( 15744 PWs) bands (ev): -23.0467 -23.0467 -17.3275 -17.3275 -17.1485 -17.1485 -17.1385 -17.1385 -17.1308 -17.1308 -17.1086 -17.1086 -17.1075 -17.1075 -13.8386 -13.8386 -13.8364 -13.8364 -6.7924 -6.7924 -6.5423 -6.5423 -6.5342 -6.5342 -2.7158 -2.7158 -2.6538 -2.6538 -1.5106 -1.5106 -1.4331 -1.4331 -1.3131 -1.3131 -1.2654 -1.2654 -1.2218 -1.2218 -1.1251 -1.1251 -0.4403 -0.4403 -0.3693 -0.3693 -0.3126 -0.3126 -0.0986 -0.0986 0.7247 0.7247 0.7753 0.7753 0.8486 0.8486 1.6054 1.6054 1.6085 1.6085 1.6447 1.6447 1.6925 1.6925 1.8342 1.8342 1.8502 1.8502 1.9006 1.9006 1.9109 1.9109 2.0631 2.0631 2.1410 2.1410 2.3048 2.3048 2.4546 2.4546 3.7969 3.7969 3.9206 3.9206 10.6605 10.6605 11.1845 11.1845 11.3758 11.3758 11.4680 11.4680 11.8505 11.8505 12.5119 12.5119 12.5336 12.5336 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 0.9999 0.9999 0.6609 0.6609 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 3.9296 ev ! total energy = -514.79990691 Ry Harris-Foulkes estimate = -514.79990691 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -236.71368964 Ry hartree contribution = 166.20516091 Ry xc contribution = -103.80667745 Ry ewald contribution = -340.48354476 Ry smearing contrib. (-TS) = -0.00115597 Ry convergence has been achieved in 9 iterations Writing output data file Cs2KAgF6.save init_run : 3.72s CPU 3.86s WALL ( 1 calls) electrons : 108.42s CPU 109.32s WALL ( 1 calls) Called by init_run: wfcinit : 2.99s CPU 3.03s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 93.38s CPU 94.15s WALL ( 9 calls) sum_band : 12.44s CPU 12.52s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.06s WALL ( 10 calls) newd : 2.72s CPU 2.76s WALL ( 10 calls) mix_rho : 0.05s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.51s WALL ( 361 calls) cegterg : 86.06s CPU 86.80s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.58s WALL ( 171 calls) addusdens : 0.86s CPU 0.88s WALL ( 9 calls) Called by *egterg: h_psi : 56.95s CPU 57.29s WALL ( 925 calls) s_psi : 3.65s CPU 3.66s WALL ( 925 calls) g_psi : 0.12s CPU 0.16s WALL ( 735 calls) cdiaghg : 14.89s CPU 15.03s WALL ( 906 calls) cegterg:over : 4.58s CPU 4.49s WALL ( 735 calls) cegterg:upda : 4.09s CPU 4.23s WALL ( 735 calls) cegterg:last : 1.19s CPU 1.25s WALL ( 171 calls) cdiaghg:chol : 0.80s CPU 0.90s WALL ( 906 calls) cdiaghg:inve : 0.70s CPU 0.68s WALL ( 906 calls) cdiaghg:para : 1.08s CPU 1.19s WALL ( 1812 calls) Called by h_psi: h_psi:vloc : 46.33s CPU 46.83s WALL ( 925 calls) h_psi:vnl : 10.25s CPU 10.13s WALL ( 925 calls) add_vuspsi : 5.63s CPU 5.49s WALL ( 925 calls) General routines calbec : 6.19s CPU 6.22s WALL ( 1096 calls) fft : 0.08s CPU 0.09s WALL ( 186 calls) fftw : 51.69s CPU 52.21s WALL ( 215528 calls) Parallel routines fft_scatter : 16.15s CPU 16.36s WALL ( 215714 calls) PWSCF : 1m58.47s CPU 2m 1.14s WALL This run was terminated on: 18:20: 7 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=