Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14: 3:14 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 48 13 1912 1912 273 Max 49 49 14 1919 1919 278 Sum 3505 3505 955 137867 137867 19795 bravais-lattice index = 14 lattice parameter (alat) = 12.6341 a.u. unit-cell volume = 1426.0052 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.634131 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 1.00) Y 11.00 88.90590 Y( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 137867 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 504, 96) NL pseudopotentials 1.06 Mb ( 252, 276) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1916) G-vector shells 0.00 Mb ( 653) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.95 Mb ( 504, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.81 Mb ( 276, 2, 96) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.90072, renormalised to 80.00000 Starting wfc are 110 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 127.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 15.6 secs total energy = -514.14991396 Ry Harris-Foulkes estimate = -515.43816945 Ry estimated scf accuracy < 1.64609783 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 3.2 total cpu time spent up to now is 25.8 secs total energy = -514.38265621 Ry Harris-Foulkes estimate = -515.49027324 Ry estimated scf accuracy < 2.40887861 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 3.0 total cpu time spent up to now is 34.6 secs total energy = -514.91280644 Ry Harris-Foulkes estimate = -514.92343582 Ry estimated scf accuracy < 0.03145413 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-05, avg # of iterations = 6.9 total cpu time spent up to now is 46.7 secs total energy = -514.92011628 Ry Harris-Foulkes estimate = -514.92013061 Ry estimated scf accuracy < 0.00119323 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 7.5 total cpu time spent up to now is 59.8 secs total energy = -514.92041266 Ry Harris-Foulkes estimate = -514.92041678 Ry estimated scf accuracy < 0.00004845 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-08, avg # of iterations = 4.0 total cpu time spent up to now is 69.9 secs total energy = -514.92043383 Ry Harris-Foulkes estimate = -514.92043174 Ry estimated scf accuracy < 0.00000251 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-09, avg # of iterations = 3.5 total cpu time spent up to now is 80.1 secs total energy = -514.92043484 Ry Harris-Foulkes estimate = -514.92043480 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 3.3 total cpu time spent up to now is 90.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17153 PWs) bands (ev): -35.6819 -35.6819 -23.1715 -23.1715 -18.2994 -18.2994 -17.8843 -17.8843 -17.8843 -17.8843 -17.1386 -17.1386 -17.1040 -17.1040 -17.1040 -17.1040 -15.4024 -15.4024 -14.4645 -14.4645 -14.4563 -14.4563 -14.3902 -14.3902 -14.3902 -14.3902 -6.8921 -6.8921 -6.6300 -6.6300 -6.6300 -6.6300 -3.4973 -3.4973 -3.2268 -3.2268 -2.2318 -2.2318 -2.2318 -2.2318 -1.8163 -1.8163 -1.8163 -1.8163 0.5417 0.5417 0.5417 0.5417 0.5840 0.5840 1.0739 1.0739 1.2714 1.2714 1.2714 1.2714 1.4961 1.4961 1.5640 1.5640 1.5640 1.5640 1.6011 1.6011 1.6509 1.6509 1.6509 1.6509 1.8088 1.8088 1.9077 1.9077 1.9077 1.9077 1.9267 1.9267 1.9568 1.9568 1.9568 1.9568 8.8082 8.8082 9.8323 9.8323 9.8323 9.8323 10.3856 10.3856 10.3856 10.3856 10.4458 10.4458 10.6008 10.6008 10.6236 10.6239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 17234 PWs) bands (ev): -35.6819 -35.6819 -23.1716 -23.1716 -18.2977 -18.2977 -17.8824 -17.8824 -17.8809 -17.8809 -17.1368 -17.1368 -17.1103 -17.1103 -17.1102 -17.1102 -15.3986 -15.3986 -14.4721 -14.4721 -14.4621 -14.4621 -14.3861 -14.3861 -14.3834 -14.3834 -6.8959 -6.8959 -6.6358 -6.6358 -6.6350 -6.6350 -3.4476 -3.4476 -3.2312 -3.2312 -2.1740 -2.1740 -2.1301 -2.1301 -1.8327 -1.8327 -1.7990 -1.7990 0.5946 0.5946 0.5974 0.5974 0.6654 0.6654 1.0223 1.0223 1.1516 1.1516 1.2108 1.2108 1.4369 1.4369 1.5333 1.5333 1.5441 1.5441 1.5787 1.5787 1.6112 1.6112 1.6268 1.6268 1.7332 1.7332 1.8131 1.8131 1.8497 1.8497 1.9017 1.9017 1.9315 1.9315 1.9384 1.9384 9.2044 9.2044 10.0911 10.0911 10.0927 10.0927 10.4302 10.4302 10.4364 10.4364 10.4801 10.4801 10.8221 10.8347 10.8351 10.8466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 17217 PWs) bands (ev): -35.6819 -35.6819 -23.1717 -23.1717 -18.2948 -18.2948 -17.8794 -17.8794 -17.8752 -17.8752 -17.1339 -17.1339 -17.1204 -17.1204 -17.1203 -17.1203 -15.3927 -15.3927 -14.4825 -14.4825 -14.4721 -14.4721 -14.3794 -14.3794 -14.3734 -14.3734 -6.9021 -6.9021 -6.6451 -6.6451 -6.6427 -6.6427 -3.3433 -3.3433 -3.2620 -3.2620 -2.0374 -2.0374 -1.9185 -1.9185 -1.9007 -1.9007 -1.7957 -1.7957 0.6914 0.6914 0.6997 0.6997 0.7804 0.7804 0.9066 0.9066 1.0506 1.0506 1.1144 1.1144 1.2326 1.2326 1.4702 1.4702 1.4911 1.4911 1.5099 1.5099 1.5698 1.5698 1.5842 1.5842 1.6514 1.6514 1.7068 1.7068 1.7789 1.7789 1.8531 1.8531 1.8830 1.8830 1.8982 1.8982 10.1007 10.1007 10.4556 10.4556 10.4945 10.4946 10.6247 10.6248 10.8274 10.8275 10.8467 10.8467 10.9334 10.9334 11.2582 11.2582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 17234 PWs) bands (ev): -35.6819 -35.6819 -23.1716 -23.1716 -18.2977 -18.2977 -17.8824 -17.8824 -17.8809 -17.8809 -17.1368 -17.1368 -17.1103 -17.1103 -17.1102 -17.1102 -15.3986 -15.3986 -14.4721 -14.4721 -14.4621 -14.4621 -14.3861 -14.3861 -14.3834 -14.3834 -6.8959 -6.8959 -6.6358 -6.6358 -6.6350 -6.6350 -3.4476 -3.4476 -3.2312 -3.2312 -2.1740 -2.1740 -2.1301 -2.1301 -1.8327 -1.8327 -1.7990 -1.7990 0.5946 0.5946 0.5974 0.5974 0.6654 0.6654 1.0223 1.0223 1.1516 1.1516 1.2108 1.2108 1.4369 1.4369 1.5333 1.5333 1.5441 1.5441 1.5787 1.5787 1.6112 1.6112 1.6268 1.6268 1.7332 1.7332 1.8131 1.8131 1.8497 1.8497 1.9017 1.9017 1.9315 1.9315 1.9384 1.9384 9.2044 9.2044 10.0911 10.0911 10.0927 10.0927 10.4301 10.4302 10.4364 10.4364 10.4801 10.4801 10.8346 10.8347 10.8464 10.8469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 17181 PWs) bands (ev): -35.6819 -35.6819 -23.1716 -23.1716 -18.2983 -18.2983 -17.8851 -17.8851 -17.8799 -17.8799 -17.1355 -17.1355 -17.1136 -17.1136 -17.1036 -17.1036 -15.3994 -15.3994 -14.4749 -14.4749 -14.4635 -14.4635 -14.3901 -14.3901 -14.3791 -14.3791 -6.8951 -6.8951 -6.6389 -6.6389 -6.6305 -6.6305 -3.4339 -3.4339 -3.2303 -3.2303 -2.1674 -2.1674 -2.0863 -2.0863 -1.8325 -1.8325 -1.7913 -1.7913 0.5408 0.5408 0.5462 0.5462 0.7706 0.7706 0.9964 0.9964 1.1375 1.1375 1.1673 1.1673 1.4347 1.4347 1.5161 1.5161 1.5470 1.5470 1.5634 1.5634 1.5902 1.5902 1.6373 1.6373 1.6532 1.6532 1.8364 1.8364 1.8714 1.8714 1.8862 1.8862 1.9272 1.9272 1.9467 1.9467 9.3004 9.3004 10.0641 10.0641 10.3070 10.3070 10.4690 10.4690 10.4762 10.4762 10.5256 10.5256 10.5321 10.5321 11.0373 11.0480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 17233 PWs) bands (ev): -35.6819 -35.6819 -23.1716 -23.1716 -18.2978 -18.2978 -17.8832 -17.8832 -17.8801 -17.8801 -17.1273 -17.1273 -17.1171 -17.1171 -17.1096 -17.1096 -15.3974 -15.3974 -14.4840 -14.4840 -14.4727 -14.4727 -14.3848 -14.3848 -14.3744 -14.3744 -6.8967 -6.8967 -6.6408 -6.6408 -6.6358 -6.6358 -3.3563 -3.3563 -3.2446 -3.2446 -2.0692 -2.0692 -1.9122 -1.9122 -1.8659 -1.8659 -1.7751 -1.7751 0.5757 0.5757 0.5942 0.5942 0.8051 0.8051 0.8563 0.8563 1.0278 1.0278 1.0724 1.0724 1.3324 1.3324 1.4493 1.4493 1.5095 1.5095 1.5474 1.5474 1.5830 1.5830 1.6039 1.6039 1.6446 1.6446 1.7703 1.7703 1.8141 1.8141 1.8336 1.8336 1.8747 1.8747 1.9236 1.9236 9.9446 9.9446 10.4319 10.4319 10.4640 10.4640 10.6026 10.6026 10.6369 10.6369 10.7653 10.7653 10.9792 10.9792 11.2299 11.2299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 17207 PWs) bands (ev): -35.6819 -35.6819 -23.1716 -23.1716 -18.2968 -18.2968 -17.8832 -17.8832 -17.8773 -17.8773 -17.1273 -17.1273 -17.1201 -17.1201 -17.1124 -17.1124 -15.3954 -15.3954 -14.4861 -14.4861 -14.4776 -14.4776 -14.3790 -14.3790 -14.3744 -14.3744 -6.8988 -6.8988 -6.6442 -6.6442 -6.6379 -6.6379 -3.2988 -3.2988 -3.2770 -3.2770 -1.9724 -1.9724 -1.9327 -1.9327 -1.8295 -1.8295 -1.7866 -1.7866 0.5684 0.5684 0.6948 0.6948 0.7773 0.7773 0.8729 0.8729 0.9376 0.9376 1.0497 1.0497 1.2820 1.2820 1.4538 1.4538 1.4832 1.4832 1.5234 1.5234 1.5493 1.5493 1.6030 1.6030 1.6445 1.6445 1.7168 1.7168 1.7818 1.7818 1.8300 1.8300 1.8608 1.8608 1.8952 1.8952 10.4221 10.4221 10.5169 10.5169 10.5806 10.5806 10.7531 10.7531 10.7980 10.7980 10.9174 10.9174 11.1423 11.1423 11.3492 11.3492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 17244 PWs) bands (ev): -35.6819 -35.6819 -23.1716 -23.1716 -18.2968 -18.2968 -17.8835 -17.8835 -17.8769 -17.8769 -17.1339 -17.1339 -17.1205 -17.1205 -17.1075 -17.1075 -15.3962 -15.3962 -14.4797 -14.4797 -14.4701 -14.4701 -14.3837 -14.3837 -14.3760 -14.3760 -6.8984 -6.8984 -6.6439 -6.6439 -6.6347 -6.6347 -3.3833 -3.3833 -3.2411 -3.2411 -2.0949 -2.0949 -1.9910 -1.9910 -1.8580 -1.8580 -1.7825 -1.7825 0.5359 0.5359 0.6973 0.6973 0.8094 0.8094 0.9222 0.9222 1.0429 1.0429 1.1205 1.1205 1.3466 1.3466 1.4913 1.4913 1.5221 1.5221 1.5471 1.5471 1.5713 1.5713 1.6090 1.6090 1.6183 1.6183 1.7358 1.7358 1.8458 1.8458 1.8702 1.8702 1.9015 1.9015 1.9127 1.9127 9.7245 9.7245 10.3017 10.3017 10.5130 10.5130 10.5215 10.5215 10.6144 10.6144 10.6349 10.6349 11.0096 11.0096 11.0404 11.0404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 17217 PWs) bands (ev): -35.6819 -35.6819 -23.1717 -23.1717 -18.2948 -18.2948 -17.8794 -17.8794 -17.8752 -17.8752 -17.1339 -17.1339 -17.1204 -17.1204 -17.1203 -17.1203 -15.3927 -15.3927 -14.4825 -14.4825 -14.4721 -14.4721 -14.3794 -14.3794 -14.3734 -14.3734 -6.9021 -6.9021 -6.6451 -6.6451 -6.6427 -6.6427 -3.3433 -3.3433 -3.2620 -3.2620 -2.0374 -2.0374 -1.9185 -1.9185 -1.9007 -1.9007 -1.7957 -1.7957 0.6914 0.6914 0.6997 0.6997 0.7804 0.7804 0.9066 0.9066 1.0506 1.0506 1.1144 1.1144 1.2326 1.2326 1.4702 1.4702 1.4911 1.4911 1.5099 1.5099 1.5698 1.5698 1.5842 1.5842 1.6514 1.6514 1.7068 1.7068 1.7789 1.7789 1.8531 1.8531 1.8830 1.8830 1.8982 1.8982 10.1007 10.1007 10.4556 10.4556 10.4945 10.4946 10.6247 10.6247 10.8274 10.8275 10.8467 10.8467 10.9334 10.9334 11.2582 11.2582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 17233 PWs) bands (ev): -35.6819 -35.6819 -23.1716 -23.1716 -18.2978 -18.2978 -17.8832 -17.8832 -17.8801 -17.8801 -17.1273 -17.1273 -17.1171 -17.1171 -17.1096 -17.1096 -15.3974 -15.3974 -14.4840 -14.4840 -14.4727 -14.4727 -14.3848 -14.3848 -14.3744 -14.3744 -6.8967 -6.8967 -6.6408 -6.6408 -6.6358 -6.6358 -3.3563 -3.3563 -3.2446 -3.2446 -2.0692 -2.0692 -1.9122 -1.9122 -1.8659 -1.8659 -1.7751 -1.7751 0.5757 0.5757 0.5942 0.5942 0.8051 0.8051 0.8563 0.8563 1.0278 1.0278 1.0724 1.0724 1.3324 1.3324 1.4493 1.4493 1.5095 1.5095 1.5474 1.5474 1.5830 1.5830 1.6039 1.6039 1.6446 1.6446 1.7703 1.7703 1.8141 1.8141 1.8336 1.8336 1.8747 1.8747 1.9236 1.9236 9.9446 9.9446 10.4319 10.4319 10.4640 10.4640 10.6026 10.6026 10.6369 10.6369 10.7653 10.7653 10.9792 10.9792 11.2299 11.2299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 17246 PWs) bands (ev): -35.6819 -35.6819 -23.1715 -23.1715 -18.3015 -18.3015 -17.8879 -17.8879 -17.8864 -17.8864 -17.1130 -17.1130 -17.1110 -17.1110 -17.1028 -17.1028 -15.4030 -15.4030 -14.4913 -14.4913 -14.4751 -14.4751 -14.3898 -14.3898 -14.3746 -14.3746 -6.8900 -6.8900 -6.6329 -6.6329 -6.6311 -6.6311 -3.3317 -3.3317 -3.2383 -3.2383 -2.0555 -2.0555 -1.8577 -1.8577 -1.7987 -1.7987 -1.7497 -1.7497 0.4574 0.4574 0.5386 0.5386 0.7105 0.7105 0.7427 0.7427 1.0020 1.0020 1.0273 1.0273 1.3591 1.3591 1.4040 1.4040 1.4195 1.4195 1.4929 1.4929 1.6627 1.6627 1.6711 1.6711 1.7085 1.7085 1.7730 1.7730 1.8029 1.8029 1.8387 1.8387 1.8827 1.8827 1.9402 1.9402 10.0955 10.0955 10.3441 10.3441 10.4989 10.4989 10.6569 10.6569 10.6686 10.6686 10.7306 10.7306 11.0224 11.0224 11.4879 11.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 17228 PWs) bands (ev): -35.6819 -35.6819 -23.1715 -23.1715 -18.3010 -18.3010 -17.8892 -17.8892 -17.8833 -17.8833 -17.1161 -17.1161 -17.1093 -17.1093 -17.1050 -17.1050 -15.4018 -15.4018 -14.4920 -14.4920 -14.4792 -14.4792 -14.3844 -14.3844 -14.3760 -14.3760 -6.8913 -6.8913 -6.6362 -6.6362 -6.6312 -6.6312 -3.3006 -3.3006 -3.2534 -3.2534 -2.0021 -2.0021 -1.8864 -1.8864 -1.7668 -1.7668 -1.7427 -1.7427 0.4582 0.4582 0.5923 0.5923 0.7016 0.7016 0.7495 0.7495 0.9211 0.9211 1.0083 1.0083 1.3582 1.3582 1.3783 1.3783 1.4187 1.4187 1.4989 1.4989 1.6248 1.6248 1.6704 1.6704 1.7407 1.7407 1.7660 1.7660 1.8049 1.8049 1.8086 1.8086 1.8245 1.8245 1.9251 1.9251 10.4506 10.4506 10.4647 10.4647 10.6562 10.6562 10.7227 10.7227 10.7619 10.7619 10.7800 10.7800 10.7918 10.7918 11.4494 11.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 17207 PWs) bands (ev): -35.6819 -35.6819 -23.1716 -23.1716 -18.2968 -18.2968 -17.8832 -17.8832 -17.8773 -17.8773 -17.1273 -17.1273 -17.1201 -17.1201 -17.1124 -17.1124 -15.3954 -15.3954 -14.4861 -14.4861 -14.4776 -14.4776 -14.3790 -14.3790 -14.3744 -14.3744 -6.8988 -6.8988 -6.6442 -6.6442 -6.6379 -6.6379 -3.2988 -3.2988 -3.2770 -3.2770 -1.9724 -1.9724 -1.9327 -1.9327 -1.8295 -1.8295 -1.7866 -1.7866 0.5684 0.5684 0.6948 0.6948 0.7773 0.7773 0.8729 0.8729 0.9376 0.9376 1.0497 1.0497 1.2820 1.2820 1.4538 1.4538 1.4832 1.4832 1.5234 1.5234 1.5493 1.5493 1.6030 1.6030 1.6445 1.6445 1.7168 1.7168 1.7818 1.7818 1.8300 1.8300 1.8608 1.8608 1.8952 1.8952 10.4221 10.4221 10.5169 10.5169 10.5806 10.5806 10.7531 10.7531 10.7980 10.7980 10.9174 10.9174 11.1423 11.1423 11.3492 11.3492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 17233 PWs) bands (ev): -35.6819 -35.6819 -23.1716 -23.1716 -18.2978 -18.2978 -17.8832 -17.8832 -17.8801 -17.8801 -17.1273 -17.1273 -17.1171 -17.1171 -17.1096 -17.1096 -15.3974 -15.3974 -14.4840 -14.4840 -14.4727 -14.4727 -14.3848 -14.3848 -14.3744 -14.3744 -6.8967 -6.8967 -6.6408 -6.6408 -6.6358 -6.6358 -3.3563 -3.3563 -3.2446 -3.2446 -2.0692 -2.0692 -1.9122 -1.9122 -1.8659 -1.8659 -1.7751 -1.7751 0.5757 0.5757 0.5942 0.5942 0.8051 0.8051 0.8563 0.8563 1.0278 1.0278 1.0724 1.0724 1.3324 1.3324 1.4493 1.4493 1.5095 1.5095 1.5474 1.5474 1.5830 1.5830 1.6039 1.6039 1.6446 1.6446 1.7703 1.7703 1.8141 1.8141 1.8336 1.8336 1.8747 1.8747 1.9236 1.9236 9.9446 9.9446 10.4319 10.4319 10.4640 10.4640 10.6026 10.6026 10.6369 10.6369 10.7653 10.7653 10.9792 10.9792 11.2299 11.2299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 17244 PWs) bands (ev): -35.6819 -35.6819 -23.1716 -23.1716 -18.2968 -18.2968 -17.8835 -17.8835 -17.8769 -17.8769 -17.1339 -17.1339 -17.1205 -17.1205 -17.1075 -17.1075 -15.3962 -15.3962 -14.4797 -14.4797 -14.4701 -14.4701 -14.3837 -14.3837 -14.3760 -14.3760 -6.8984 -6.8984 -6.6439 -6.6439 -6.6347 -6.6347 -3.3833 -3.3833 -3.2411 -3.2411 -2.0949 -2.0949 -1.9910 -1.9910 -1.8580 -1.8580 -1.7825 -1.7825 0.5359 0.5359 0.6973 0.6973 0.8094 0.8094 0.9222 0.9222 1.0429 1.0429 1.1205 1.1205 1.3466 1.3466 1.4913 1.4913 1.5221 1.5221 1.5471 1.5471 1.5713 1.5713 1.6090 1.6090 1.6183 1.6183 1.7358 1.7358 1.8458 1.8458 1.8702 1.8702 1.9015 1.9015 1.9127 1.9127 9.7245 9.7245 10.3017 10.3017 10.5130 10.5130 10.5215 10.5215 10.6144 10.6144 10.6349 10.6349 11.0096 11.0096 11.0404 11.0404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 17256 PWs) bands (ev): -35.6819 -35.6819 -23.1715 -23.1715 -18.2994 -18.2994 -17.8877 -17.8877 -17.8802 -17.8802 -17.1238 -17.1238 -17.1117 -17.1117 -17.1061 -17.1061 -15.3994 -15.3994 -14.4891 -14.4891 -14.4794 -14.4794 -14.3816 -14.3816 -14.3759 -14.3759 -6.8943 -6.8943 -6.6407 -6.6407 -6.6322 -6.6322 -3.3026 -3.3026 -3.2594 -3.2594 -1.9908 -1.9908 -1.9030 -1.9030 -1.7969 -1.7969 -1.7573 -1.7573 0.4813 0.4813 0.6326 0.6326 0.7785 0.7785 0.8050 0.8050 0.8890 0.8890 1.0244 1.0244 1.3439 1.3439 1.3925 1.3925 1.4396 1.4396 1.5442 1.5442 1.5948 1.5948 1.6181 1.6181 1.6801 1.6801 1.7554 1.7554 1.7736 1.7736 1.8368 1.8368 1.8635 1.8635 1.9026 1.9026 10.4091 10.4091 10.5491 10.5491 10.6576 10.6576 10.7462 10.7462 10.7775 10.7775 10.8445 10.8446 10.9128 10.9128 11.2303 11.2303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 17207 PWs) bands (ev): -35.6819 -35.6819 -23.1716 -23.1716 -18.2968 -18.2968 -17.8832 -17.8832 -17.8773 -17.8773 -17.1273 -17.1273 -17.1201 -17.1201 -17.1124 -17.1124 -15.3954 -15.3954 -14.4861 -14.4861 -14.4776 -14.4776 -14.3790 -14.3790 -14.3744 -14.3744 -6.8988 -6.8988 -6.6442 -6.6442 -6.6379 -6.6379 -3.2988 -3.2988 -3.2770 -3.2770 -1.9724 -1.9724 -1.9327 -1.9327 -1.8295 -1.8295 -1.7866 -1.7866 0.5684 0.5684 0.6948 0.6948 0.7773 0.7773 0.8729 0.8729 0.9376 0.9376 1.0497 1.0497 1.2820 1.2820 1.4538 1.4538 1.4832 1.4832 1.5234 1.5234 1.5493 1.5493 1.6030 1.6030 1.6445 1.6445 1.7168 1.7168 1.7818 1.7818 1.8300 1.8300 1.8608 1.8608 1.8952 1.8952 10.4221 10.4221 10.5169 10.5169 10.5806 10.5806 10.7531 10.7531 10.7980 10.7980 10.9174 10.9174 11.1423 11.1423 11.3492 11.3492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 17256 PWs) bands (ev): -35.6819 -35.6819 -23.1715 -23.1715 -18.2994 -18.2994 -17.8877 -17.8877 -17.8802 -17.8802 -17.1238 -17.1238 -17.1117 -17.1117 -17.1061 -17.1061 -15.3994 -15.3994 -14.4891 -14.4891 -14.4794 -14.4794 -14.3816 -14.3816 -14.3759 -14.3759 -6.8943 -6.8943 -6.6407 -6.6407 -6.6322 -6.6322 -3.3026 -3.3026 -3.2594 -3.2594 -1.9908 -1.9908 -1.9030 -1.9030 -1.7969 -1.7969 -1.7573 -1.7573 0.4813 0.4813 0.6326 0.6326 0.7785 0.7785 0.8050 0.8050 0.8890 0.8890 1.0244 1.0244 1.3439 1.3439 1.3925 1.3925 1.4396 1.4396 1.5442 1.5442 1.5948 1.5948 1.6181 1.6181 1.6801 1.6801 1.7554 1.7554 1.7736 1.7736 1.8368 1.8368 1.8635 1.8635 1.9026 1.9026 10.4091 10.4091 10.5491 10.5491 10.6576 10.6576 10.7462 10.7462 10.7775 10.7775 10.8446 10.8446 10.9128 10.9128 11.2303 11.2303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 17228 PWs) bands (ev): -35.6819 -35.6819 -23.1715 -23.1715 -18.3010 -18.3010 -17.8892 -17.8892 -17.8833 -17.8833 -17.1161 -17.1161 -17.1093 -17.1093 -17.1050 -17.1050 -15.4018 -15.4018 -14.4920 -14.4920 -14.4792 -14.4792 -14.3844 -14.3844 -14.3760 -14.3760 -6.8913 -6.8913 -6.6362 -6.6362 -6.6312 -6.6312 -3.3006 -3.3006 -3.2534 -3.2534 -2.0021 -2.0021 -1.8864 -1.8864 -1.7668 -1.7668 -1.7427 -1.7427 0.4582 0.4582 0.5923 0.5923 0.7016 0.7016 0.7495 0.7495 0.9211 0.9211 1.0083 1.0083 1.3582 1.3582 1.3783 1.3783 1.4187 1.4187 1.4989 1.4989 1.6248 1.6248 1.6704 1.6704 1.7407 1.7407 1.7660 1.7660 1.8049 1.8049 1.8086 1.8086 1.8245 1.8245 1.9251 1.9251 10.4506 10.4506 10.4647 10.4647 10.6562 10.6562 10.7227 10.7227 10.7619 10.7619 10.7800 10.7800 10.7918 10.7918 11.4494 11.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6121 ev ! total energy = -514.92043490 Ry Harris-Foulkes estimate = -514.92043490 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -251.62249026 Ry hartree contribution = 165.77385490 Ry xc contribution = -99.96094621 Ry ewald contribution = -329.11085332 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2KYF6.save init_run : 3.33s CPU 3.52s WALL ( 1 calls) electrons : 83.11s CPU 84.07s WALL ( 1 calls) Called by init_run: wfcinit : 2.64s CPU 2.71s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 72.52s CPU 73.30s WALL ( 8 calls) sum_band : 8.55s CPU 8.69s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 2.16s CPU 2.19s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.23s WALL ( 323 calls) cegterg : 68.91s CPU 69.62s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.52s WALL ( 152 calls) addusdens : 0.43s CPU 0.43s WALL ( 8 calls) Called by *egterg: h_psi : 43.75s CPU 44.42s WALL ( 862 calls) s_psi : 2.17s CPU 2.24s WALL ( 862 calls) g_psi : 0.10s CPU 0.08s WALL ( 691 calls) cdiaghg : 16.85s CPU 16.89s WALL ( 843 calls) cegterg:over : 3.12s CPU 3.12s WALL ( 691 calls) cegterg:upda : 2.55s CPU 2.61s WALL ( 691 calls) cegterg:last : 0.84s CPU 0.80s WALL ( 152 calls) cdiaghg:chol : 0.81s CPU 0.77s WALL ( 843 calls) cdiaghg:inve : 0.48s CPU 0.54s WALL ( 843 calls) cdiaghg:para : 0.96s CPU 1.08s WALL ( 1686 calls) Called by h_psi: h_psi:vloc : 36.50s CPU 37.14s WALL ( 862 calls) h_psi:vnl : 7.12s CPU 7.16s WALL ( 862 calls) add_vuspsi : 3.90s CPU 3.95s WALL ( 862 calls) General routines calbec : 4.26s CPU 4.28s WALL ( 1014 calls) fft : 0.06s CPU 0.08s WALL ( 167 calls) fftw : 41.09s CPU 41.92s WALL ( 200220 calls) Parallel routines fft_scatter : 24.39s CPU 24.96s WALL ( 200387 calls) PWSCF : 1m34.13s CPU 1m37.18s WALL This run was terminated on: 14: 4:52 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=