Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:36:24 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 90 90 24 3385 3385 484 Max 91 91 25 3389 3389 486 Sum 3253 3253 889 121893 121893 17477 bravais-lattice index = 14 lattice parameter (alat) = 12.1157 a.u. unit-cell volume = 1257.5561 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 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)= 12.115671 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 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 Mn 15.00 54.93800 Mn( 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: 121893 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 884, 100) NL pseudopotentials 1.86 Mb ( 442, 276) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3387) G-vector shells 0.01 Mb ( 710) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.40 Mb ( 884, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.84 Mb ( 276, 2, 100) 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 83.90427, renormalised to 84.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.6 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 = 6.2 total cpu time spent up to now is 18.1 secs total energy = -634.53414726 Ry Harris-Foulkes estimate = -636.23543569 Ry estimated scf accuracy < 2.13146657 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 3.5 total cpu time spent up to now is 31.6 secs total energy = -632.25805015 Ry Harris-Foulkes estimate = -638.19331526 Ry estimated scf accuracy < 22.01945412 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 3.1 total cpu time spent up to now is 43.3 secs total energy = -635.52836890 Ry Harris-Foulkes estimate = -635.89934464 Ry estimated scf accuracy < 1.38416539 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 2.3 total cpu time spent up to now is 53.1 secs total energy = -635.65948222 Ry Harris-Foulkes estimate = -635.70209570 Ry estimated scf accuracy < 0.17582364 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 3.1 total cpu time spent up to now is 63.0 secs total energy = -635.66958390 Ry Harris-Foulkes estimate = -635.67521692 Ry estimated scf accuracy < 0.01877938 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 5.3 total cpu time spent up to now is 74.6 secs total energy = -635.67159303 Ry Harris-Foulkes estimate = -635.67389627 Ry estimated scf accuracy < 0.02205799 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 83.2 secs total energy = -635.67258543 Ry Harris-Foulkes estimate = -635.67269941 Ry estimated scf accuracy < 0.00042994 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-07, avg # of iterations = 5.7 total cpu time spent up to now is 95.9 secs total energy = -635.67265435 Ry Harris-Foulkes estimate = -635.67266784 Ry estimated scf accuracy < 0.00009105 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.0 total cpu time spent up to now is 105.3 secs total energy = -635.67266174 Ry Harris-Foulkes estimate = -635.67266417 Ry estimated scf accuracy < 0.00001565 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 3.0 total cpu time spent up to now is 115.2 secs total energy = -635.67266386 Ry Harris-Foulkes estimate = -635.67266417 Ry estimated scf accuracy < 0.00000111 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 3.2 total cpu time spent up to now is 127.1 secs total energy = -635.67266423 Ry Harris-Foulkes estimate = -635.67266424 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-11, avg # of iterations = 3.1 total cpu time spent up to now is 138.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15089 PWs) bands (ev): -72.9959 -72.9959 -42.7623 -42.7623 -41.5576 -41.5576 -41.5576 -41.5576 -23.3056 -23.3056 -17.2213 -17.2213 -16.8091 -16.8091 -16.8015 -16.8015 -16.8015 -16.8015 -16.7824 -16.7824 -16.7824 -16.7824 -13.5468 -13.5468 -13.5221 -13.5221 -7.0241 -7.0241 -6.7637 -6.7637 -6.7637 -6.7637 -2.7658 -2.7658 -2.3610 -2.3610 -1.6295 -1.6295 -1.6295 -1.6295 -1.0413 -1.0413 -1.0413 -1.0413 -0.1324 -0.1324 0.3769 0.3769 0.3769 0.3769 1.1150 1.1150 1.2348 1.2348 1.2348 1.2348 1.2573 1.2573 1.5667 1.5667 1.5667 1.5667 2.0388 2.0388 2.0388 2.0388 2.0672 2.0672 2.2374 2.2374 2.3984 2.3984 2.3984 2.3984 2.5254 2.5254 2.5567 2.5567 2.5567 2.5567 6.3037 6.3037 6.3037 6.3037 6.3599 6.3599 8.0660 8.0660 8.0660 8.0660 9.8323 9.8323 10.7400 10.7400 10.7400 10.7400 11.5435 11.5435 11.5435 11.5435 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 0.9168 0.9168 0.9168 0.9168 0.1507 0.1507 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 ( 15190 PWs) bands (ev): -72.9991 -72.9991 -42.7623 -42.7623 -41.5577 -41.5577 -41.5577 -41.5577 -23.3055 -23.3055 -17.2168 -17.2168 -16.8082 -16.8082 -16.8018 -16.8018 -16.8007 -16.8007 -16.7846 -16.7846 -16.7836 -16.7836 -13.5507 -13.5507 -13.5316 -13.5316 -7.0247 -7.0247 -6.7656 -6.7656 -6.7643 -6.7643 -2.6871 -2.6871 -2.3621 -2.3621 -1.5447 -1.5447 -1.4738 -1.4738 -1.0537 -1.0537 -1.0027 -1.0027 -0.0476 -0.0476 0.4172 0.4172 0.4194 0.4194 1.0353 1.0353 1.0994 1.0994 1.1645 1.1645 1.2055 1.2055 1.3676 1.3676 1.4541 1.4541 2.0343 2.0343 2.0405 2.0405 2.0731 2.0731 2.1761 2.1761 2.2849 2.2849 2.3639 2.3639 2.5064 2.5064 2.5353 2.5353 2.5518 2.5518 6.2923 6.2923 6.2946 6.2946 6.3530 6.3530 8.0891 8.0891 8.0898 8.0898 10.2678 10.2678 11.0168 11.0168 11.0228 11.0228 11.5691 11.5691 11.7541 11.7559 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 0.9621 0.9621 0.9556 0.9556 0.2270 0.2270 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 ( 15232 PWs) bands (ev): -73.0007 -73.0007 -42.7623 -42.7623 -41.5578 -41.5578 -41.5577 -41.5577 -23.3053 -23.3053 -17.2094 -17.2094 -16.8082 -16.8082 -16.7997 -16.7997 -16.7989 -16.7989 -16.7895 -16.7895 -16.7860 -16.7860 -13.5556 -13.5556 -13.5483 -13.5483 -7.0258 -7.0258 -6.7686 -6.7686 -6.7651 -6.7651 -2.5223 -2.5223 -2.3987 -2.3987 -1.3435 -1.3435 -1.1333 -1.1333 -1.1280 -1.1280 -0.9489 -0.9489 0.1086 0.1086 0.4970 0.4970 0.5048 0.5048 0.7942 0.7942 0.8723 0.8723 0.9984 0.9984 1.0273 1.0273 1.1812 1.1812 1.3009 1.3009 1.9584 1.9584 1.9969 1.9969 2.0090 2.0090 2.1071 2.1071 2.2364 2.2364 2.3547 2.3547 2.4686 2.4686 2.4956 2.4956 2.5246 2.5246 6.2853 6.2853 6.2970 6.2970 6.3564 6.3564 8.1331 8.1331 8.1343 8.1343 11.1588 11.1588 11.7436 11.7436 11.7629 11.7629 11.7677 11.7677 12.1663 12.1663 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 0.9771 0.9771 0.9474 0.9474 0.1862 0.1862 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 ( 15190 PWs) bands (ev): -72.9991 -72.9991 -42.7623 -42.7623 -41.5577 -41.5577 -41.5577 -41.5577 -23.3055 -23.3055 -17.2168 -17.2168 -16.8082 -16.8082 -16.8018 -16.8018 -16.8007 -16.8007 -16.7846 -16.7846 -16.7836 -16.7836 -13.5507 -13.5507 -13.5316 -13.5316 -7.0247 -7.0247 -6.7656 -6.7656 -6.7643 -6.7643 -2.6871 -2.6871 -2.3621 -2.3621 -1.5447 -1.5447 -1.4738 -1.4738 -1.0537 -1.0537 -1.0027 -1.0027 -0.0476 -0.0476 0.4172 0.4172 0.4194 0.4194 1.0353 1.0353 1.0994 1.0994 1.1645 1.1645 1.2055 1.2055 1.3676 1.3676 1.4541 1.4541 2.0343 2.0343 2.0405 2.0405 2.0731 2.0731 2.1761 2.1761 2.2849 2.2849 2.3639 2.3639 2.5064 2.5064 2.5353 2.5353 2.5518 2.5518 6.2923 6.2923 6.2946 6.2946 6.3530 6.3530 8.0891 8.0891 8.0898 8.0898 10.2678 10.2678 11.0168 11.0168 11.0228 11.0228 11.5691 11.5691 11.7558 11.7597 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 0.9621 0.9621 0.9556 0.9556 0.2270 0.2270 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 ( 15188 PWs) bands (ev): -72.9991 -72.9991 -42.7623 -42.7623 -41.5577 -41.5577 -41.5577 -41.5577 -23.3055 -23.3055 -17.2134 -17.2134 -16.8090 -16.8090 -16.8030 -16.8030 -16.7981 -16.7981 -16.7900 -16.7900 -16.7818 -16.7818 -13.5522 -13.5522 -13.5346 -13.5346 -7.0240 -7.0240 -6.7649 -6.7649 -6.7637 -6.7637 -2.6649 -2.6649 -2.3592 -2.3592 -1.5223 -1.5223 -1.4177 -1.4177 -1.0475 -1.0475 -0.9916 -0.9916 -0.0512 -0.0512 0.3761 0.3761 0.4716 0.4716 1.0015 1.0015 1.1050 1.1050 1.1280 1.1280 1.2090 1.2090 1.3556 1.3556 1.3642 1.3642 2.0025 2.0025 2.0537 2.0537 2.0701 2.0701 2.1380 2.1380 2.3178 2.3178 2.3419 2.3419 2.4908 2.4908 2.5312 2.5312 2.5468 2.5468 6.2761 6.2761 6.3057 6.3057 6.3580 6.3580 8.0691 8.0691 8.0917 8.0917 10.3600 10.3600 10.9557 10.9557 11.3032 11.3032 11.4923 11.4923 11.8489 11.8496 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 0.9882 0.9882 0.9048 0.9048 0.1690 0.1690 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 ( 15204 PWs) bands (ev): -72.9998 -72.9998 -42.7623 -42.7623 -41.5577 -41.5577 -41.5577 -41.5577 -23.3053 -23.3053 -17.2034 -17.2034 -16.8107 -16.8107 -16.8041 -16.8041 -16.7972 -16.7972 -16.7937 -16.7937 -16.7830 -16.7830 -13.5573 -13.5573 -13.5483 -13.5483 -7.0234 -7.0234 -6.7654 -6.7654 -6.7632 -6.7632 -2.5409 -2.5409 -2.3713 -2.3713 -1.3681 -1.3681 -1.1355 -1.1355 -1.0723 -1.0723 -0.9405 -0.9405 0.0334 0.0334 0.4193 0.4193 0.4621 0.4621 0.8975 0.8975 0.9432 0.9432 1.0355 1.0355 1.0521 1.0521 1.1483 1.1483 1.2167 1.2167 1.9723 1.9723 1.9889 1.9889 2.0776 2.0776 2.0984 2.0984 2.2443 2.2443 2.3187 2.3187 2.4512 2.4512 2.4969 2.4969 2.5296 2.5296 6.2742 6.2742 6.3076 6.3076 6.3634 6.3634 8.0759 8.0759 8.1008 8.1008 11.0233 11.0233 11.3603 11.3603 11.5689 11.5689 12.0335 12.0336 12.0852 12.0856 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 0.9897 0.9897 0.8923 0.8923 0.1206 0.1206 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 ( 15195 PWs) bands (ev): -72.9995 -72.9995 -42.7623 -42.7623 -41.5577 -41.5577 -41.5577 -41.5577 -23.3052 -23.3052 -17.2007 -17.2007 -16.8127 -16.8127 -16.8014 -16.8014 -16.7995 -16.7995 -16.7899 -16.7899 -16.7866 -16.7866 -13.5575 -13.5575 -13.5552 -13.5552 -7.0238 -7.0238 -6.7673 -6.7673 -6.7626 -6.7626 -2.4541 -2.4541 -2.4126 -2.4126 -1.2387 -1.2387 -1.1481 -1.1481 -0.9973 -0.9973 -0.9246 -0.9246 0.0898 0.0898 0.4102 0.4102 0.5059 0.5059 0.8105 0.8105 0.8297 0.8297 0.9776 0.9776 1.0069 1.0069 1.0723 1.0723 1.1729 1.1729 1.9922 1.9922 2.0178 2.0178 2.0427 2.0427 2.0907 2.0907 2.1839 2.1839 2.2832 2.2832 2.4465 2.4465 2.4842 2.4842 2.5217 2.5217 6.2891 6.2891 6.3028 6.3028 6.3644 6.3644 8.0681 8.0681 8.1389 8.1389 11.4328 11.4328 11.6585 11.6585 11.9338 11.9338 12.0024 12.0024 12.2291 12.2291 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 0.9698 0.9698 0.9214 0.9214 0.1128 0.1128 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 ( 15191 PWs) bands (ev): -72.9993 -72.9993 -42.7623 -42.7623 -41.5577 -41.5577 -41.5577 -41.5577 -23.3054 -23.3054 -17.2093 -17.2093 -16.8095 -16.8095 -16.8019 -16.8019 -16.7986 -16.7986 -16.7882 -16.7882 -16.7857 -16.7857 -13.5552 -13.5552 -13.5432 -13.5432 -7.0246 -7.0246 -6.7672 -6.7672 -6.7634 -6.7634 -2.5847 -2.5847 -2.3692 -2.3692 -1.4196 -1.4196 -1.2571 -1.2571 -1.0674 -1.0674 -0.9610 -0.9610 0.0251 0.0251 0.4285 0.4285 0.5028 0.5028 0.8883 0.8883 1.0207 1.0207 1.0308 1.0308 1.1263 1.1263 1.1775 1.1775 1.2994 1.2994 1.9797 1.9797 2.0548 2.0548 2.0762 2.0762 2.1223 2.1223 2.2289 2.2289 2.2982 2.2982 2.4813 2.4813 2.5110 2.5110 2.5339 2.5339 6.2896 6.2896 6.2990 6.2990 6.3584 6.3584 8.0764 8.0764 8.1362 8.1362 10.7901 10.7901 11.3250 11.3250 11.6208 11.6208 11.6354 11.6354 12.0725 12.0725 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 0.9688 0.9688 0.9394 0.9394 0.1654 0.1654 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 ( 15232 PWs) bands (ev): -73.0007 -73.0007 -42.7623 -42.7623 -41.5578 -41.5578 -41.5577 -41.5577 -23.3053 -23.3053 -17.2094 -17.2094 -16.8082 -16.8082 -16.7997 -16.7997 -16.7989 -16.7989 -16.7895 -16.7895 -16.7860 -16.7860 -13.5556 -13.5556 -13.5483 -13.5483 -7.0258 -7.0258 -6.7686 -6.7686 -6.7651 -6.7651 -2.5223 -2.5223 -2.3987 -2.3987 -1.3435 -1.3435 -1.1333 -1.1333 -1.1280 -1.1280 -0.9489 -0.9489 0.1086 0.1086 0.4970 0.4970 0.5048 0.5048 0.7942 0.7942 0.8723 0.8723 0.9984 0.9984 1.0273 1.0273 1.1812 1.1812 1.3009 1.3009 1.9584 1.9584 1.9969 1.9969 2.0090 2.0090 2.1072 2.1072 2.2364 2.2364 2.3547 2.3547 2.4686 2.4686 2.4956 2.4956 2.5246 2.5246 6.2853 6.2853 6.2970 6.2970 6.3564 6.3564 8.1331 8.1331 8.1343 8.1343 11.1588 11.1588 11.7436 11.7436 11.7629 11.7629 11.7677 11.7677 12.1663 12.1663 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 0.9771 0.9771 0.9474 0.9474 0.1862 0.1862 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 ( 15204 PWs) bands (ev): -72.9998 -72.9998 -42.7623 -42.7623 -41.5577 -41.5577 -41.5577 -41.5577 -23.3053 -23.3053 -17.2034 -17.2034 -16.8107 -16.8107 -16.8041 -16.8041 -16.7972 -16.7972 -16.7937 -16.7937 -16.7830 -16.7830 -13.5573 -13.5573 -13.5483 -13.5483 -7.0234 -7.0234 -6.7654 -6.7654 -6.7632 -6.7632 -2.5409 -2.5409 -2.3713 -2.3713 -1.3681 -1.3681 -1.1355 -1.1355 -1.0723 -1.0723 -0.9405 -0.9405 0.0334 0.0334 0.4193 0.4193 0.4621 0.4621 0.8975 0.8975 0.9432 0.9432 1.0355 1.0355 1.0521 1.0521 1.1483 1.1483 1.2167 1.2167 1.9723 1.9723 1.9889 1.9889 2.0776 2.0776 2.0984 2.0984 2.2443 2.2443 2.3187 2.3187 2.4512 2.4512 2.4969 2.4969 2.5296 2.5296 6.2742 6.2742 6.3076 6.3076 6.3634 6.3634 8.0759 8.0759 8.1008 8.1008 11.0233 11.0233 11.3603 11.3603 11.5689 11.5690 12.0336 12.0336 12.0852 12.0852 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 0.9897 0.9897 0.8923 0.8923 0.1206 0.1206 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 ( 15208 PWs) bands (ev): -72.9999 -72.9999 -42.7623 -42.7623 -41.5577 -41.5577 -41.5577 -41.5577 -23.3052 -23.3052 -17.1904 -17.1904 -16.8173 -16.8173 -16.8087 -16.8087 -16.8053 -16.8053 -16.7890 -16.7890 -16.7807 -16.7807 -13.5609 -13.5609 -13.5544 -13.5544 -7.0199 -7.0199 -6.7634 -6.7634 -6.7580 -6.7580 -2.4987 -2.4987 -2.3584 -2.3584 -1.3218 -1.3218 -1.0480 -1.0480 -0.9461 -0.9461 -0.9037 -0.9037 -0.0144 -0.0144 0.3749 0.3749 0.3757 0.3757 0.7908 0.7908 1.0085 1.0085 1.0120 1.0120 1.0279 1.0279 1.0545 1.0545 1.1198 1.1198 1.9356 1.9356 1.9778 1.9778 2.0434 2.0434 2.0670 2.0670 2.3168 2.3168 2.3606 2.3606 2.3992 2.3992 2.4499 2.4499 2.5392 2.5392 6.2488 6.2488 6.3215 6.3215 6.3755 6.3755 7.9753 7.9753 8.0787 8.0787 11.1780 11.1780 11.3498 11.3498 11.4390 11.4390 11.7649 11.7649 12.4011 12.4073 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 0.9984 0.9984 0.7489 0.7489 0.0533 0.0533 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 ( 15230 PWs) bands (ev): -73.0007 -73.0007 -42.7623 -42.7623 -41.5578 -41.5578 -41.5577 -41.5577 -23.3052 -23.3052 -17.1886 -17.1886 -16.8202 -16.8202 -16.8074 -16.8074 -16.8039 -16.8039 -16.7880 -16.7880 -16.7824 -16.7824 -13.5612 -13.5612 -13.5585 -13.5585 -7.0202 -7.0202 -6.7647 -6.7647 -6.7575 -6.7575 -2.4508 -2.4508 -2.3757 -2.3757 -1.2409 -1.2409 -1.0786 -1.0786 -0.9223 -0.9223 -0.8378 -0.8378 0.0171 0.0171 0.3335 0.3335 0.4212 0.4212 0.7409 0.7409 0.9343 0.9343 0.9594 0.9594 0.9940 0.9940 1.0382 1.0382 1.0780 1.0780 1.9610 1.9610 2.0223 2.0223 2.0412 2.0412 2.0633 2.0633 2.2437 2.2437 2.3162 2.3162 2.3990 2.3990 2.4475 2.4475 2.5356 2.5356 6.2560 6.2560 6.3132 6.3132 6.3694 6.3694 7.9705 7.9705 8.1021 8.1021 11.5391 11.5391 11.5639 11.5639 11.5991 11.5991 11.6121 11.6121 12.4922 12.4922 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 0.9973 0.9973 0.8460 0.8460 0.0809 0.0809 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 ( 15195 PWs) bands (ev): -72.9995 -72.9995 -42.7623 -42.7623 -41.5577 -41.5577 -41.5577 -41.5577 -23.3052 -23.3052 -17.2007 -17.2007 -16.8127 -16.8127 -16.8014 -16.8014 -16.7995 -16.7995 -16.7899 -16.7899 -16.7866 -16.7866 -13.5575 -13.5575 -13.5552 -13.5552 -7.0238 -7.0238 -6.7673 -6.7673 -6.7626 -6.7626 -2.4541 -2.4541 -2.4126 -2.4126 -1.2387 -1.2387 -1.1481 -1.1481 -0.9973 -0.9973 -0.9246 -0.9246 0.0898 0.0898 0.4102 0.4102 0.5059 0.5059 0.8105 0.8105 0.8297 0.8297 0.9776 0.9776 1.0069 1.0069 1.0723 1.0723 1.1729 1.1729 1.9922 1.9922 2.0178 2.0178 2.0427 2.0427 2.0907 2.0907 2.1839 2.1839 2.2832 2.2832 2.4465 2.4465 2.4842 2.4842 2.5217 2.5217 6.2891 6.2891 6.3028 6.3028 6.3644 6.3644 8.0681 8.0681 8.1389 8.1389 11.4328 11.4328 11.6585 11.6585 11.9338 11.9338 12.0024 12.0024 12.2291 12.2291 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 0.9698 0.9698 0.9214 0.9214 0.1128 0.1128 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 ( 15204 PWs) bands (ev): -72.9998 -72.9998 -42.7623 -42.7623 -41.5577 -41.5577 -41.5577 -41.5577 -23.3053 -23.3053 -17.2034 -17.2034 -16.8107 -16.8107 -16.8041 -16.8041 -16.7972 -16.7972 -16.7937 -16.7937 -16.7830 -16.7830 -13.5573 -13.5573 -13.5483 -13.5483 -7.0234 -7.0234 -6.7654 -6.7654 -6.7632 -6.7632 -2.5409 -2.5409 -2.3713 -2.3713 -1.3681 -1.3681 -1.1355 -1.1355 -1.0723 -1.0723 -0.9405 -0.9405 0.0334 0.0334 0.4193 0.4193 0.4621 0.4621 0.8975 0.8975 0.9432 0.9432 1.0355 1.0355 1.0521 1.0521 1.1483 1.1483 1.2167 1.2167 1.9723 1.9723 1.9889 1.9889 2.0776 2.0776 2.0984 2.0984 2.2443 2.2443 2.3187 2.3187 2.4512 2.4512 2.4969 2.4969 2.5296 2.5296 6.2742 6.2742 6.3076 6.3076 6.3634 6.3634 8.0759 8.0759 8.1008 8.1008 11.0233 11.0233 11.3603 11.3603 11.5689 11.5690 12.0335 12.0336 12.0857 12.0858 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 0.9897 0.9897 0.8923 0.8923 0.1206 0.1206 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 ( 15191 PWs) bands (ev): -72.9993 -72.9993 -42.7623 -42.7623 -41.5577 -41.5577 -41.5577 -41.5577 -23.3054 -23.3054 -17.2093 -17.2093 -16.8095 -16.8095 -16.8019 -16.8019 -16.7986 -16.7986 -16.7882 -16.7882 -16.7857 -16.7857 -13.5552 -13.5552 -13.5432 -13.5432 -7.0246 -7.0246 -6.7672 -6.7672 -6.7634 -6.7634 -2.5847 -2.5847 -2.3692 -2.3692 -1.4196 -1.4196 -1.2571 -1.2571 -1.0674 -1.0674 -0.9610 -0.9610 0.0251 0.0251 0.4285 0.4285 0.5028 0.5028 0.8883 0.8883 1.0207 1.0207 1.0308 1.0308 1.1263 1.1263 1.1775 1.1775 1.2994 1.2994 1.9797 1.9797 2.0548 2.0548 2.0762 2.0762 2.1223 2.1223 2.2289 2.2289 2.2982 2.2982 2.4813 2.4813 2.5110 2.5110 2.5339 2.5339 6.2896 6.2896 6.2990 6.2990 6.3584 6.3584 8.0764 8.0764 8.1362 8.1362 10.7901 10.7901 11.3250 11.3250 11.6208 11.6208 11.6354 11.6354 12.0725 12.0725 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 0.9688 0.9688 0.9394 0.9394 0.1654 0.1654 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 ( 15176 PWs) bands (ev): -72.9989 -72.9989 -42.7623 -42.7623 -41.5577 -41.5577 -41.5577 -41.5577 -23.3052 -23.3052 -17.1933 -17.1933 -16.8154 -16.8154 -16.8102 -16.8102 -16.7967 -16.7967 -16.7915 -16.7915 -16.7835 -16.7835 -13.5600 -13.5600 -13.5570 -13.5570 -7.0216 -7.0216 -6.7659 -6.7659 -6.7592 -6.7592 -2.4563 -2.4563 -2.3844 -2.3844 -1.2389 -1.2389 -1.0988 -1.0988 -0.9580 -0.9580 -0.8817 -0.8817 0.0395 0.0395 0.3505 0.3505 0.4742 0.4742 0.8222 0.8222 0.8864 0.8864 0.9329 0.9329 1.0167 1.0167 1.0353 1.0353 1.1052 1.1052 1.9728 1.9728 2.0145 2.0145 2.0513 2.0513 2.1247 2.1247 2.2199 2.2199 2.2453 2.2453 2.4062 2.4062 2.4917 2.4917 2.5165 2.5165 6.2786 6.2786 6.3085 6.3085 6.3709 6.3709 8.0067 8.0067 8.1260 8.1260 11.3744 11.3744 11.6845 11.6845 11.6933 11.6933 11.9080 11.9080 12.3428 12.3428 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 0.9859 0.9859 0.8856 0.8856 0.0729 0.0729 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 ( 15195 PWs) bands (ev): -72.9995 -72.9995 -42.7623 -42.7623 -41.5577 -41.5577 -41.5577 -41.5577 -23.3052 -23.3052 -17.2007 -17.2007 -16.8127 -16.8127 -16.8014 -16.8014 -16.7995 -16.7995 -16.7899 -16.7899 -16.7866 -16.7866 -13.5575 -13.5575 -13.5552 -13.5552 -7.0238 -7.0238 -6.7673 -6.7673 -6.7626 -6.7626 -2.4541 -2.4541 -2.4126 -2.4126 -1.2387 -1.2387 -1.1481 -1.1481 -0.9973 -0.9973 -0.9246 -0.9246 0.0898 0.0898 0.4102 0.4102 0.5059 0.5059 0.8105 0.8105 0.8297 0.8297 0.9776 0.9776 1.0069 1.0069 1.0723 1.0723 1.1729 1.1729 1.9922 1.9922 2.0178 2.0178 2.0427 2.0427 2.0907 2.0907 2.1839 2.1839 2.2832 2.2832 2.4465 2.4465 2.4842 2.4842 2.5217 2.5217 6.2891 6.2891 6.3028 6.3028 6.3644 6.3644 8.0681 8.0681 8.1389 8.1389 11.4328 11.4328 11.6585 11.6585 11.9338 11.9338 12.0024 12.0024 12.2291 12.2291 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 0.9698 0.9698 0.9214 0.9214 0.1128 0.1128 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 ( 15176 PWs) bands (ev): -72.9989 -72.9989 -42.7623 -42.7623 -41.5577 -41.5577 -41.5577 -41.5577 -23.3052 -23.3052 -17.1933 -17.1933 -16.8154 -16.8154 -16.8102 -16.8102 -16.7967 -16.7967 -16.7915 -16.7915 -16.7835 -16.7835 -13.5600 -13.5600 -13.5570 -13.5570 -7.0216 -7.0216 -6.7659 -6.7659 -6.7592 -6.7592 -2.4563 -2.4563 -2.3844 -2.3844 -1.2389 -1.2389 -1.0988 -1.0988 -0.9580 -0.9580 -0.8817 -0.8817 0.0395 0.0395 0.3505 0.3505 0.4742 0.4742 0.8222 0.8222 0.8864 0.8864 0.9329 0.9329 1.0167 1.0167 1.0353 1.0353 1.1052 1.1052 1.9728 1.9728 2.0145 2.0145 2.0513 2.0513 2.1247 2.1247 2.2199 2.2199 2.2453 2.2453 2.4062 2.4062 2.4917 2.4917 2.5165 2.5165 6.2786 6.2786 6.3085 6.3085 6.3709 6.3709 8.0067 8.0067 8.1260 8.1260 11.3744 11.3744 11.6845 11.6845 11.6933 11.6933 11.9080 11.9080 12.3428 12.3428 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 0.9859 0.9859 0.8856 0.8856 0.0729 0.0729 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 ( 15230 PWs) bands (ev): -73.0007 -73.0007 -42.7623 -42.7623 -41.5578 -41.5578 -41.5577 -41.5577 -23.3052 -23.3052 -17.1886 -17.1886 -16.8202 -16.8202 -16.8074 -16.8074 -16.8039 -16.8039 -16.7880 -16.7880 -16.7824 -16.7824 -13.5612 -13.5612 -13.5585 -13.5585 -7.0202 -7.0202 -6.7647 -6.7647 -6.7575 -6.7575 -2.4508 -2.4508 -2.3757 -2.3757 -1.2409 -1.2409 -1.0786 -1.0786 -0.9223 -0.9223 -0.8378 -0.8378 0.0171 0.0171 0.3335 0.3335 0.4212 0.4212 0.7409 0.7409 0.9343 0.9343 0.9594 0.9594 0.9940 0.9940 1.0382 1.0382 1.0780 1.0780 1.9610 1.9610 2.0223 2.0223 2.0412 2.0412 2.0633 2.0633 2.2437 2.2437 2.3162 2.3162 2.3990 2.3990 2.4475 2.4475 2.5356 2.5356 6.2560 6.2560 6.3132 6.3132 6.3694 6.3694 7.9705 7.9705 8.1021 8.1021 11.5391 11.5391 11.5639 11.5639 11.5991 11.5991 11.6121 11.6121 12.4922 12.4922 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 0.9973 0.9973 0.8460 0.8460 0.0809 0.0809 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 6.3363 ev ! total energy = -635.67266424 Ry Harris-Foulkes estimate = -635.67266424 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -424.89207073 Ry hartree contribution = 252.98965667 Ry xc contribution = -104.36954450 Ry ewald contribution = -359.39917052 Ry smearing contrib. (-TS) = -0.00153516 Ry convergence has been achieved in 12 iterations Writing output data file Cs2KMnF6.save init_run : 3.61s CPU 3.80s WALL ( 1 calls) electrons : 131.73s CPU 133.29s WALL ( 1 calls) Called by init_run: wfcinit : 2.98s CPU 3.07s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 112.36s CPU 113.62s WALL ( 12 calls) sum_band : 16.28s CPU 16.43s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 3.11s CPU 3.14s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.68s WALL ( 475 calls) cegterg : 102.69s CPU 103.48s WALL ( 228 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.54s WALL ( 228 calls) addusdens : 0.60s CPU 0.62s WALL ( 12 calls) Called by *egterg: h_psi : 70.62s CPU 71.28s WALL ( 1034 calls) s_psi : 4.26s CPU 4.21s WALL ( 1034 calls) g_psi : 0.20s CPU 0.18s WALL ( 787 calls) cdiaghg : 14.66s CPU 14.72s WALL ( 1015 calls) cegterg:over : 5.07s CPU 5.08s WALL ( 787 calls) cegterg:upda : 4.43s CPU 4.51s WALL ( 787 calls) cegterg:last : 1.60s CPU 1.62s WALL ( 228 calls) cdiaghg:chol : 0.90s CPU 0.87s WALL ( 1015 calls) cdiaghg:inve : 0.57s CPU 0.65s WALL ( 1015 calls) cdiaghg:para : 1.11s CPU 1.14s WALL ( 2030 calls) Called by h_psi: h_psi:vloc : 57.64s CPU 58.34s WALL ( 1034 calls) h_psi:vnl : 12.76s CPU 12.61s WALL ( 1034 calls) add_vuspsi : 6.81s CPU 6.81s WALL ( 1034 calls) General routines calbec : 8.18s CPU 8.00s WALL ( 1262 calls) fft : 0.11s CPU 0.11s WALL ( 243 calls) fftw : 65.23s CPU 66.18s WALL ( 274192 calls) Parallel routines fft_scatter : 20.10s CPU 20.58s WALL ( 274435 calls) PWSCF : 2m20.92s CPU 2m24.62s WALL This run was terminated on: 17:38:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=