Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:36:41 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 180 89 24 9623 3331 484 Max 181 90 26 9626 3373 486 Sum 6505 3217 889 346477 120525 17453 bravais-lattice index = 14 lattice parameter (alat) = 12.0889 a.u. unit-cell volume = 1249.2527 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 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)= 12.088946 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 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. # 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 V 13.00 50.94150 V( 1.00) F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 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: 346477 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 120525 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 854, 98) NL pseudopotentials 1.80 Mb ( 427, 276) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.07 Mb ( 9624) G-vector shells 0.01 Mb ( 1513) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.11 Mb ( 854, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.83 Mb ( 276, 2, 98) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 81.90388, renormalised to 82.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 172.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 20.2 secs total energy = -575.79682665 Ry Harris-Foulkes estimate = -576.97794177 Ry estimated scf accuracy < 1.49552452 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 4.4 total cpu time spent up to now is 35.2 secs total energy = -575.16579069 Ry Harris-Foulkes estimate = -577.37031726 Ry estimated scf accuracy < 6.10204554 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 5.9 total cpu time spent up to now is 50.0 secs total energy = -576.09071332 Ry Harris-Foulkes estimate = -576.74866339 Ry estimated scf accuracy < 2.86240653 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 4.7 total cpu time spent up to now is 62.0 secs total energy = -576.54040896 Ry Harris-Foulkes estimate = -576.55441390 Ry estimated scf accuracy < 0.04020125 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-05, avg # of iterations = 4.3 total cpu time spent up to now is 75.0 secs total energy = -576.54702508 Ry Harris-Foulkes estimate = -576.54742465 Ry estimated scf accuracy < 0.00227664 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-06, avg # of iterations = 4.9 total cpu time spent up to now is 89.7 secs total energy = -576.54697056 Ry Harris-Foulkes estimate = -576.54799449 Ry estimated scf accuracy < 0.01506708 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-06, avg # of iterations = 1.0 total cpu time spent up to now is 99.1 secs total energy = -576.54741938 Ry Harris-Foulkes estimate = -576.54751563 Ry estimated scf accuracy < 0.00044913 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-07, avg # of iterations = 2.1 total cpu time spent up to now is 109.2 secs total energy = -576.54744336 Ry Harris-Foulkes estimate = -576.54745724 Ry estimated scf accuracy < 0.00006487 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-08, avg # of iterations = 3.0 total cpu time spent up to now is 120.2 secs total energy = -576.54744302 Ry Harris-Foulkes estimate = -576.54744939 Ry estimated scf accuracy < 0.00001834 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 3.3 total cpu time spent up to now is 131.3 secs total energy = -576.54744598 Ry Harris-Foulkes estimate = -576.54744610 Ry estimated scf accuracy < 0.00000036 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-10, avg # of iterations = 4.1 total cpu time spent up to now is 147.5 secs total energy = -576.54744627 Ry Harris-Foulkes estimate = -576.54744629 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-11, avg # of iterations = 2.8 total cpu time spent up to now is 159.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15089 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9663 -22.9663 -17.0488 -17.0488 -16.6887 -16.6887 -16.6887 -16.6887 -16.6175 -16.6175 -16.6041 -16.6041 -16.6041 -16.6041 -13.4299 -13.4299 -13.4076 -13.4076 -6.6947 -6.6947 -6.4351 -6.4351 -6.4350 -6.4350 -2.6739 -2.6739 -2.2526 -2.2526 -1.5468 -1.5468 -1.5468 -1.5468 -0.9327 -0.9327 -0.9327 -0.9327 0.2887 0.2887 0.6734 0.6734 0.6734 0.6734 1.4326 1.4326 1.4407 1.4407 1.5652 1.5652 1.5652 1.5652 1.7600 1.7600 1.7600 1.7600 2.1096 2.1096 2.1096 2.1096 2.1374 2.1374 2.3448 2.3448 2.5023 2.5023 2.5023 2.5023 2.5962 2.5962 2.6274 2.6274 2.6274 2.6274 8.0500 8.0500 8.0500 8.0500 8.0874 8.0874 9.9899 9.9899 9.9899 9.9899 10.0460 10.0460 10.9805 10.9805 10.9805 10.9805 11.6721 11.6721 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 0.9148 0.9148 0.9148 0.9148 0.4059 0.4059 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 ( 15064 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9661 -22.9661 -17.0445 -17.0445 -16.6956 -16.6956 -16.6955 -16.6955 -16.6142 -16.6142 -16.6014 -16.6014 -16.5976 -16.5976 -13.4346 -13.4346 -13.4174 -13.4174 -6.6960 -6.6960 -6.4374 -6.4374 -6.4367 -6.4367 -2.5921 -2.5921 -2.2536 -2.2536 -1.4595 -1.4595 -1.3861 -1.3861 -0.9470 -0.9470 -0.8915 -0.8915 0.3773 0.3773 0.7211 0.7211 0.7236 0.7236 1.3200 1.3200 1.3616 1.3616 1.4735 1.4735 1.4918 1.4918 1.5494 1.5494 1.6372 1.6372 2.1072 2.1072 2.1178 2.1178 2.1446 2.1446 2.2811 2.2811 2.3848 2.3848 2.4622 2.4622 2.5773 2.5773 2.6053 2.6053 2.6255 2.6255 8.0644 8.0644 8.0657 8.0657 8.1044 8.1044 10.0715 10.0715 10.0730 10.0730 10.4844 10.4844 11.2049 11.2049 11.2099 11.2099 11.7187 11.7187 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 0.7883 0.7883 0.7721 0.7721 0.1640 0.1640 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 ( 15115 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9658 -22.9658 -17.0374 -17.0374 -16.7050 -16.7050 -16.7048 -16.7048 -16.6127 -16.6127 -16.5950 -16.5950 -16.5886 -16.5886 -13.4409 -13.4409 -13.4343 -13.4343 -6.6981 -6.6981 -6.4412 -6.4412 -6.4393 -6.4393 -2.4209 -2.4209 -2.2919 -2.2919 -1.2515 -1.2515 -1.0332 -1.0332 -1.0276 -1.0276 -0.8378 -0.8378 0.5480 0.5480 0.8131 0.8131 0.8223 0.8223 1.0262 1.0262 1.0951 1.0951 1.3112 1.3112 1.3463 1.3463 1.3604 1.3604 1.4784 1.4784 2.0451 2.0451 2.0730 2.0730 2.0960 2.0960 2.1808 2.1808 2.3302 2.3302 2.4496 2.4496 2.5376 2.5376 2.5640 2.5640 2.5985 2.5985 8.0876 8.0876 8.0892 8.0892 8.1306 8.1306 10.1703 10.1703 10.1721 10.1721 11.3825 11.3825 11.8988 11.8988 11.9157 11.9157 11.9271 11.9271 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 0.4036 0.4036 0.3753 0.3753 0.0279 0.0279 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 ( 15064 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9661 -22.9661 -17.0445 -17.0445 -16.6956 -16.6956 -16.6955 -16.6955 -16.6142 -16.6142 -16.6014 -16.6014 -16.5976 -16.5976 -13.4346 -13.4346 -13.4174 -13.4174 -6.6960 -6.6960 -6.4374 -6.4374 -6.4367 -6.4367 -2.5921 -2.5921 -2.2536 -2.2536 -1.4595 -1.4595 -1.3861 -1.3861 -0.9470 -0.9470 -0.8915 -0.8915 0.3773 0.3773 0.7211 0.7211 0.7236 0.7236 1.3200 1.3200 1.3616 1.3616 1.4735 1.4735 1.4918 1.4918 1.5494 1.5494 1.6372 1.6372 2.1072 2.1072 2.1178 2.1178 2.1446 2.1446 2.2811 2.2811 2.3848 2.3848 2.4622 2.4622 2.5773 2.5773 2.6053 2.6053 2.6255 2.6255 8.0644 8.0644 8.0657 8.0657 8.1044 8.1044 10.0715 10.0715 10.0730 10.0730 10.4844 10.4844 11.2049 11.2049 11.2099 11.2099 11.7187 11.7187 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 0.7883 0.7883 0.7722 0.7722 0.1640 0.1640 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 ( 15076 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9660 -22.9660 -17.0408 -17.0408 -16.7003 -16.7003 -16.6880 -16.6880 -16.6167 -16.6167 -16.6056 -16.6056 -16.5965 -16.5965 -13.4363 -13.4363 -13.4205 -13.4205 -6.6951 -6.6951 -6.4375 -6.4375 -6.4350 -6.4350 -2.5689 -2.5689 -2.2504 -2.2504 -1.4358 -1.4358 -1.3291 -1.3291 -0.9364 -0.9364 -0.8844 -0.8844 0.3663 0.3663 0.6735 0.6735 0.7907 0.7907 1.3048 1.3048 1.3198 1.3198 1.4524 1.4524 1.4900 1.4900 1.5343 1.5343 1.5549 1.5549 2.0721 2.0721 2.1336 2.1336 2.1452 2.1452 2.2320 2.2320 2.4229 2.4229 2.4443 2.4443 2.5613 2.5613 2.6042 2.6042 2.6173 2.6173 8.0468 8.0468 8.0829 8.0829 8.1155 8.1155 10.0551 10.0551 10.0691 10.0691 10.5649 10.5649 11.1423 11.1423 11.4780 11.4780 11.6831 11.6832 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 0.9311 0.9311 0.4885 0.4885 0.0797 0.0797 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 ( 15102 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9658 -22.9658 -17.0306 -17.0306 -16.7031 -16.7031 -16.6949 -16.6949 -16.6158 -16.6158 -16.6027 -16.6027 -16.5971 -16.5971 -13.4424 -13.4424 -13.4345 -13.4345 -6.6948 -6.6948 -6.4373 -6.4373 -6.4361 -6.4361 -2.4400 -2.4400 -2.2630 -2.2630 -1.2763 -1.2763 -1.0374 -1.0374 -0.9656 -0.9656 -0.8323 -0.8323 0.4569 0.4569 0.7228 0.7228 0.7782 0.7782 1.0847 1.0847 1.2187 1.2187 1.2871 1.2871 1.3558 1.3558 1.3750 1.3750 1.4142 1.4142 2.0470 2.0470 2.0806 2.0806 2.1561 2.1561 2.1818 2.1818 2.3459 2.3459 2.4176 2.4176 2.5198 2.5198 2.5688 2.5688 2.6009 2.6009 8.0584 8.0584 8.1040 8.1040 8.1381 8.1381 10.0601 10.0601 10.1323 10.1323 11.2159 11.2159 11.5067 11.5067 11.7950 11.7950 12.2304 12.2304 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 0.8525 0.8525 0.1683 0.1683 0.0163 0.0163 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 ( 15079 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9657 -22.9657 -17.0280 -17.0280 -16.7047 -16.7047 -16.6995 -16.6995 -16.6170 -16.6170 -16.6017 -16.6017 -16.5915 -16.5915 -13.4434 -13.4434 -13.4413 -13.4413 -6.6955 -6.6955 -6.4404 -6.4404 -6.4352 -6.4352 -2.3494 -2.3494 -2.3065 -2.3065 -1.1405 -1.1405 -1.0490 -1.0490 -0.8930 -0.8930 -0.8176 -0.8176 0.5228 0.5228 0.7154 0.7154 0.8227 0.8227 0.9627 0.9627 1.1203 1.1203 1.2065 1.2065 1.2983 1.2983 1.3399 1.3399 1.3645 1.3645 2.0707 2.0707 2.0950 2.0950 2.1430 2.1430 2.1678 2.1678 2.2827 2.2827 2.3749 2.3749 2.5145 2.5145 2.5542 2.5542 2.5956 2.5956 8.0856 8.0856 8.0996 8.0996 8.1383 8.1383 10.0646 10.0646 10.1857 10.1857 11.6164 11.6164 11.9140 11.9140 12.1019 12.1019 12.1594 12.1594 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 0.4396 0.4396 0.2186 0.2186 0.0160 0.0160 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 ( 15063 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9659 -22.9659 -17.0369 -17.0369 -16.7050 -16.7050 -16.6942 -16.6942 -16.6160 -16.6160 -16.6024 -16.6024 -16.5907 -16.5907 -13.4400 -13.4400 -13.4293 -13.4293 -6.6962 -6.6962 -6.4403 -6.4403 -6.4356 -6.4356 -2.4856 -2.4856 -2.2609 -2.2609 -1.3301 -1.3301 -1.1627 -1.1627 -0.9609 -0.9609 -0.8516 -0.8516 0.4439 0.4439 0.7460 0.7460 0.8200 0.8200 1.1668 1.1668 1.2264 1.2264 1.3114 1.3114 1.3733 1.3733 1.4498 1.4498 1.4726 1.4726 2.0585 2.0585 2.1294 2.1294 2.1498 2.1498 2.2174 2.2174 2.3272 2.3272 2.3982 2.3982 2.5514 2.5514 2.5804 2.5804 2.6080 2.6080 8.0760 8.0760 8.0846 8.0846 8.1238 8.1238 10.0747 10.0747 10.1602 10.1602 10.9855 10.9855 11.5328 11.5328 11.7646 11.7647 11.8038 11.8038 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 0.6137 0.6137 0.4578 0.4578 0.0452 0.0452 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 ( 15115 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9658 -22.9658 -17.0374 -17.0374 -16.7050 -16.7050 -16.7048 -16.7048 -16.6127 -16.6127 -16.5950 -16.5950 -16.5886 -16.5886 -13.4409 -13.4409 -13.4343 -13.4343 -6.6981 -6.6981 -6.4412 -6.4412 -6.4393 -6.4393 -2.4209 -2.4209 -2.2919 -2.2919 -1.2515 -1.2515 -1.0332 -1.0332 -1.0276 -1.0276 -0.8378 -0.8378 0.5480 0.5480 0.8131 0.8131 0.8223 0.8223 1.0262 1.0262 1.0951 1.0951 1.3112 1.3112 1.3463 1.3463 1.3604 1.3604 1.4784 1.4784 2.0451 2.0451 2.0730 2.0730 2.0960 2.0960 2.1808 2.1808 2.3302 2.3302 2.4496 2.4496 2.5376 2.5376 2.5640 2.5640 2.5985 2.5985 8.0876 8.0876 8.0892 8.0892 8.1306 8.1306 10.1703 10.1703 10.1721 10.1721 11.3825 11.3825 11.8988 11.8988 11.9157 11.9157 11.9270 11.9271 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 0.4036 0.4036 0.3753 0.3753 0.0279 0.0279 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 ( 15102 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9658 -22.9658 -17.0306 -17.0306 -16.7031 -16.7031 -16.6949 -16.6949 -16.6158 -16.6158 -16.6027 -16.6027 -16.5971 -16.5971 -13.4424 -13.4424 -13.4345 -13.4345 -6.6948 -6.6948 -6.4373 -6.4373 -6.4361 -6.4361 -2.4400 -2.4400 -2.2630 -2.2630 -1.2763 -1.2763 -1.0374 -1.0374 -0.9656 -0.9656 -0.8323 -0.8323 0.4569 0.4569 0.7228 0.7228 0.7782 0.7782 1.0847 1.0847 1.2187 1.2187 1.2871 1.2871 1.3558 1.3558 1.3750 1.3750 1.4142 1.4142 2.0470 2.0470 2.0806 2.0806 2.1561 2.1561 2.1818 2.1818 2.3459 2.3459 2.4176 2.4176 2.5198 2.5198 2.5688 2.5688 2.6009 2.6009 8.0584 8.0584 8.1040 8.1040 8.1381 8.1381 10.0601 10.0601 10.1323 10.1323 11.2159 11.2159 11.5067 11.5067 11.7950 11.7950 12.2303 12.2304 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 0.8525 0.8525 0.1683 0.1683 0.0163 0.0163 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 ( 15112 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9658 -22.9658 -17.0163 -17.0163 -16.6967 -16.6967 -16.6870 -16.6870 -16.6239 -16.6239 -16.6116 -16.6116 -16.6081 -16.6081 -13.4465 -13.4465 -13.4411 -13.4411 -6.6902 -6.6902 -6.4348 -6.4348 -6.4294 -6.4294 -2.3958 -2.3958 -2.2490 -2.2490 -1.2281 -1.2281 -0.9355 -0.9355 -0.8421 -0.8421 -0.7996 -0.7996 0.4049 0.4049 0.6719 0.6719 0.6732 0.6732 0.9354 0.9354 1.2106 1.2106 1.2472 1.2472 1.3261 1.3261 1.3427 1.3427 1.3515 1.3515 2.0025 2.0025 2.0914 2.0914 2.1360 2.1360 2.1586 2.1586 2.4204 2.4204 2.4614 2.4614 2.4667 2.4667 2.5188 2.5188 2.6096 2.6096 8.0294 8.0294 8.1251 8.1251 8.1582 8.1582 9.8958 9.8958 10.1299 10.1299 11.3372 11.3372 11.4751 11.4751 11.7313 11.7313 11.9589 11.9589 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 0.9799 0.9799 0.0413 0.0413 0.0037 0.0037 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 ( 15110 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9657 -22.9657 -17.0146 -17.0146 -16.6945 -16.6945 -16.6936 -16.6936 -16.6273 -16.6273 -16.6102 -16.6102 -16.6022 -16.6022 -13.4472 -13.4472 -13.4451 -13.4451 -6.6908 -6.6908 -6.4369 -6.4369 -6.4287 -6.4287 -2.3457 -2.3457 -2.2674 -2.2674 -1.1435 -1.1435 -0.9713 -0.9713 -0.8186 -0.8186 -0.7301 -0.7301 0.4467 0.4467 0.6195 0.6195 0.7250 0.7250 0.8839 0.8839 1.1004 1.1004 1.2299 1.2299 1.2679 1.2679 1.3069 1.3069 1.3473 1.3473 2.0297 2.0297 2.1227 2.1227 2.1489 2.1489 2.1545 2.1545 2.3456 2.3456 2.4124 2.4124 2.4644 2.4644 2.5157 2.5157 2.6085 2.6085 8.0483 8.0483 8.1218 8.1218 8.1560 8.1560 9.9046 9.9046 10.1602 10.1602 11.7106 11.7106 11.7248 11.7248 11.7436 11.7436 11.8959 11.8959 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 0.9239 0.9239 0.0517 0.0517 0.0044 0.0044 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 ( 15079 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9657 -22.9657 -17.0280 -17.0280 -16.7047 -16.7047 -16.6995 -16.6995 -16.6170 -16.6170 -16.6017 -16.6017 -16.5915 -16.5915 -13.4434 -13.4434 -13.4413 -13.4413 -6.6955 -6.6955 -6.4404 -6.4404 -6.4352 -6.4352 -2.3494 -2.3494 -2.3065 -2.3065 -1.1405 -1.1405 -1.0490 -1.0490 -0.8930 -0.8930 -0.8176 -0.8176 0.5228 0.5228 0.7154 0.7154 0.8227 0.8227 0.9627 0.9627 1.1203 1.1203 1.2065 1.2065 1.2983 1.2983 1.3399 1.3399 1.3645 1.3645 2.0707 2.0707 2.0950 2.0950 2.1430 2.1430 2.1678 2.1678 2.2827 2.2827 2.3749 2.3749 2.5145 2.5145 2.5542 2.5542 2.5956 2.5956 8.0856 8.0856 8.0996 8.0996 8.1383 8.1383 10.0646 10.0646 10.1857 10.1857 11.6164 11.6164 11.9140 11.9140 12.1019 12.1019 12.1594 12.1594 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 0.4396 0.4396 0.2186 0.2186 0.0160 0.0160 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 ( 15102 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9658 -22.9658 -17.0306 -17.0306 -16.7031 -16.7031 -16.6949 -16.6949 -16.6158 -16.6158 -16.6027 -16.6027 -16.5971 -16.5971 -13.4424 -13.4424 -13.4345 -13.4345 -6.6948 -6.6948 -6.4373 -6.4373 -6.4361 -6.4361 -2.4400 -2.4400 -2.2630 -2.2630 -1.2763 -1.2763 -1.0374 -1.0374 -0.9656 -0.9656 -0.8323 -0.8323 0.4569 0.4569 0.7228 0.7228 0.7782 0.7782 1.0847 1.0847 1.2187 1.2187 1.2871 1.2871 1.3558 1.3558 1.3750 1.3750 1.4142 1.4142 2.0470 2.0470 2.0806 2.0806 2.1561 2.1561 2.1818 2.1818 2.3459 2.3459 2.4176 2.4176 2.5198 2.5198 2.5688 2.5688 2.6009 2.6009 8.0584 8.0584 8.1040 8.1040 8.1381 8.1381 10.0601 10.0601 10.1323 10.1323 11.2159 11.2159 11.5067 11.5067 11.7950 11.7950 12.2303 12.2303 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 0.8525 0.8525 0.1683 0.1683 0.0163 0.0163 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 ( 15063 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9659 -22.9659 -17.0369 -17.0369 -16.7050 -16.7050 -16.6942 -16.6942 -16.6160 -16.6160 -16.6024 -16.6024 -16.5907 -16.5907 -13.4400 -13.4400 -13.4293 -13.4293 -6.6962 -6.6962 -6.4403 -6.4403 -6.4356 -6.4356 -2.4856 -2.4856 -2.2609 -2.2609 -1.3301 -1.3301 -1.1627 -1.1627 -0.9609 -0.9609 -0.8516 -0.8516 0.4439 0.4439 0.7460 0.7460 0.8200 0.8200 1.1668 1.1668 1.2264 1.2264 1.3114 1.3114 1.3733 1.3733 1.4498 1.4498 1.4726 1.4726 2.0585 2.0585 2.1294 2.1294 2.1498 2.1498 2.2174 2.2174 2.3272 2.3272 2.3982 2.3982 2.5514 2.5514 2.5804 2.5804 2.6080 2.6080 8.0760 8.0760 8.0846 8.0846 8.1238 8.1238 10.0747 10.0747 10.1602 10.1602 10.9855 10.9855 11.5328 11.5328 11.7646 11.7647 11.8038 11.8038 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 0.6137 0.6137 0.4578 0.4578 0.0452 0.0452 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 ( 15094 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9657 -22.9657 -17.0198 -17.0198 -16.7008 -16.7008 -16.6932 -16.6932 -16.6221 -16.6221 -16.6118 -16.6118 -16.5947 -16.5947 -13.4459 -13.4459 -13.4434 -13.4434 -6.6926 -6.6926 -6.4386 -6.4386 -6.4307 -6.4307 -2.3515 -2.3515 -2.2767 -2.2767 -1.1411 -1.1411 -0.9946 -0.9946 -0.8542 -0.8542 -0.7755 -0.7755 0.4648 0.4648 0.6442 0.6442 0.7888 0.7888 0.9715 0.9715 1.0904 1.0904 1.1973 1.1973 1.2625 1.2625 1.3277 1.3277 1.3522 1.3522 2.0525 2.0525 2.1006 2.1006 2.1471 2.1471 2.2109 2.2109 2.3224 2.3224 2.3430 2.3430 2.4708 2.4708 2.5641 2.5641 2.5883 2.5883 8.0696 8.0696 8.1052 8.1052 8.1503 8.1503 9.9664 9.9664 10.1694 10.1694 11.5295 11.5295 11.8570 11.8570 11.9902 11.9902 12.0593 12.0593 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 0.7174 0.7174 0.1566 0.1566 0.0067 0.0067 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 ( 15079 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9657 -22.9657 -17.0280 -17.0280 -16.7047 -16.7047 -16.6995 -16.6995 -16.6170 -16.6170 -16.6017 -16.6017 -16.5915 -16.5915 -13.4434 -13.4434 -13.4413 -13.4413 -6.6955 -6.6955 -6.4404 -6.4404 -6.4352 -6.4352 -2.3494 -2.3494 -2.3065 -2.3065 -1.1405 -1.1405 -1.0490 -1.0490 -0.8930 -0.8930 -0.8176 -0.8176 0.5228 0.5228 0.7154 0.7154 0.8227 0.8227 0.9627 0.9627 1.1203 1.1203 1.2065 1.2065 1.2983 1.2983 1.3399 1.3399 1.3645 1.3645 2.0707 2.0707 2.0950 2.0950 2.1430 2.1430 2.1678 2.1678 2.2827 2.2827 2.3749 2.3749 2.5145 2.5145 2.5542 2.5542 2.5956 2.5956 8.0856 8.0856 8.0996 8.0996 8.1383 8.1383 10.0646 10.0646 10.1857 10.1857 11.6164 11.6164 11.9140 11.9140 12.1019 12.1019 12.1594 12.1594 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 0.4396 0.4396 0.2186 0.2186 0.0160 0.0160 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 ( 15094 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9657 -22.9657 -17.0198 -17.0198 -16.7008 -16.7008 -16.6932 -16.6932 -16.6221 -16.6221 -16.6118 -16.6118 -16.5947 -16.5947 -13.4459 -13.4459 -13.4434 -13.4434 -6.6926 -6.6926 -6.4386 -6.4386 -6.4307 -6.4307 -2.3515 -2.3515 -2.2767 -2.2767 -1.1411 -1.1411 -0.9946 -0.9946 -0.8542 -0.8542 -0.7755 -0.7755 0.4648 0.4648 0.6442 0.6442 0.7888 0.7888 0.9715 0.9715 1.0904 1.0904 1.1973 1.1973 1.2625 1.2625 1.3277 1.3277 1.3522 1.3522 2.0525 2.0525 2.1006 2.1006 2.1471 2.1471 2.2109 2.2109 2.3224 2.3224 2.3430 2.3430 2.4708 2.4708 2.5641 2.5641 2.5883 2.5883 8.0696 8.0696 8.1052 8.1052 8.1503 8.1503 9.9664 9.9664 10.1694 10.1694 11.5295 11.5295 11.8570 11.8570 11.9902 11.9902 12.0593 12.0593 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 0.7174 0.7174 0.1566 0.1566 0.0067 0.0067 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 ( 15110 PWs) bands (ev): -57.7448 -57.7448 -32.1941 -32.1941 -31.3730 -31.3730 -31.3730 -31.3730 -22.9657 -22.9657 -17.0146 -17.0146 -16.6945 -16.6945 -16.6936 -16.6936 -16.6273 -16.6273 -16.6102 -16.6102 -16.6022 -16.6022 -13.4472 -13.4472 -13.4451 -13.4451 -6.6908 -6.6908 -6.4369 -6.4369 -6.4287 -6.4287 -2.3457 -2.3457 -2.2674 -2.2674 -1.1435 -1.1435 -0.9713 -0.9713 -0.8186 -0.8186 -0.7301 -0.7301 0.4467 0.4467 0.6195 0.6195 0.7250 0.7250 0.8839 0.8839 1.1004 1.1004 1.2299 1.2299 1.2679 1.2679 1.3069 1.3069 1.3473 1.3473 2.0297 2.0297 2.1227 2.1227 2.1489 2.1489 2.1545 2.1545 2.3456 2.3456 2.4124 2.4124 2.4644 2.4644 2.5157 2.5157 2.6085 2.6085 8.0483 8.0483 8.1218 8.1218 8.1560 8.1560 9.9046 9.9046 10.1602 10.1602 11.7106 11.7106 11.7248 11.7248 11.7436 11.7436 11.8959 11.8959 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 0.9239 0.9239 0.0517 0.0517 0.0044 0.0044 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 8.0823 ev ! total energy = -576.54744628 Ry Harris-Foulkes estimate = -576.54744628 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -337.13375501 Ry hartree contribution = 209.46483590 Ry xc contribution = -102.15694659 Ry ewald contribution = -346.71936983 Ry smearing contrib. (-TS) = -0.00221075 Ry convergence has been achieved in 12 iterations Writing output data file Cs2KVF6.save init_run : 4.35s CPU 4.67s WALL ( 1 calls) electrons : 146.29s CPU 151.91s WALL ( 1 calls) Called by init_run: wfcinit : 3.08s CPU 3.15s WALL ( 1 calls) potinit : 0.08s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 120.68s CPU 121.86s WALL ( 12 calls) sum_band : 20.33s CPU 22.20s WALL ( 12 calls) v_of_rho : 0.28s CPU 0.30s WALL ( 13 calls) v_h : 0.03s CPU 0.02s WALL ( 13 calls) v_xc : 0.26s CPU 0.27s WALL ( 13 calls) newd : 5.01s CPU 7.18s WALL ( 13 calls) mix_rho : 0.20s CPU 0.20s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.64s WALL ( 475 calls) cegterg : 111.21s CPU 111.98s WALL ( 228 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.79s WALL ( 228 calls) addusdens : 2.16s CPU 3.91s WALL ( 12 calls) Called by *egterg: h_psi : 75.52s CPU 76.18s WALL ( 1118 calls) s_psi : 4.63s CPU 4.60s WALL ( 1118 calls) g_psi : 0.21s CPU 0.19s WALL ( 871 calls) cdiaghg : 17.04s CPU 17.21s WALL ( 1099 calls) cegterg:over : 5.44s CPU 5.53s WALL ( 871 calls) cegterg:upda : 5.01s CPU 5.02s WALL ( 871 calls) cegterg:last : 1.62s CPU 1.60s WALL ( 228 calls) cdiaghg:chol : 1.06s CPU 1.02s WALL ( 1099 calls) cdiaghg:inve : 0.79s CPU 0.74s WALL ( 1099 calls) cdiaghg:para : 1.24s CPU 1.34s WALL ( 2198 calls) Called by h_psi: h_psi:vloc : 62.31s CPU 62.87s WALL ( 1118 calls) h_psi:vnl : 12.92s CPU 12.98s WALL ( 1118 calls) add_vuspsi : 6.96s CPU 7.01s WALL ( 1118 calls) General routines calbec : 8.18s CPU 8.20s WALL ( 1346 calls) fft : 0.63s CPU 0.65s WALL ( 387 calls) ffts : 0.06s CPU 0.05s WALL ( 100 calls) fftw : 67.52s CPU 68.27s WALL ( 280140 calls) interpolate : 0.21s CPU 0.21s WALL ( 100 calls) Parallel routines fft_scatter : 21.92s CPU 21.98s WALL ( 280627 calls) PWSCF : 2m36.97s CPU 2m45.30s WALL This run was terminated on: 17:39:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=