No protocol specified -------------------------------------------------------------------------- WARNING: No preset parameters were found for the device that Open MPI detected: Local host: come Device name: irdma0 Device vendor ID: 0x8086 Device vendor part ID: 14289 Default device parameters will be used, which may result in lower performance. You can edit any of the files specified by the btl_openib_device_param_files MCA parameter to set values for your device. NOTE: You can turn off this warning by setting the MCA parameter btl_openib_warn_no_device_params_found to 0. -------------------------------------------------------------------------- -------------------------------------------------------------------------- No OpenFabrics connection schemes reported that they were able to be used on a specific port. As such, the openib BTL (OpenFabrics support) will be disabled for this port. Local host: come Local device: irdma1 Local port: 1 CPCs attempted: udcm -------------------------------------------------------------------------- Program PWSCF v.7.2 starts on 14Jun2025 at 15:55:21 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 18 processors MPI processes distributed on 1 nodes 109874 MiB available memory on the printing compute node when the environment starts Reading input from scf1.in Warning: card &CELL ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 120000 Max angular momentum in pseudopotentials (lmaxx) = 4 file Cs.pbe-mt_fhi.UPF: wavefunction(s) 5d 4f renormalized file I.pbe-mt_fhi.UPF: wavefunction(s) 5d 4f renormalized file Pb.pbe-mt_fhi.UPF: wavefunction(s) 5f renormalized Found identity + ( 0.0000 0.0000 0.5000) symmetry This is a supercell, fractional translations are disabled Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead R & G space division: proc/nbgrp/npool/nimage = 18 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 813 406 107 74013 26148 3613 Max 814 410 108 74016 26149 3620 Sum 14649 7321 1941 1332265 470665 65117 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 23.9750 a.u. unit-cell volume = 13780.7681 (a.u.)^3 number of atoms/cell = 40 number of atomic types = 3 number of electrons = 288.00 number of Kohn-Sham states= 288 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry scf convergence threshold = 8.0E-09 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 23.974955 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Cs read from file: ../pseudo/Cs.pbe-mt_fhi.UPF MD5 check sum: 0923bf45ec9ba2264b27186aea41893d Pseudo is Norm-conserving + core correction, Zval = 1.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 551 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 PseudoPot. # 2 for I read from file: ../pseudo/I.pbe-mt_fhi.UPF MD5 check sum: a40e5956cfd3a021ba13eee54f446581 Pseudo is Norm-conserving, Zval = 7.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 551 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 PseudoPot. # 3 for Pb read from file: ../pseudo/Pb.pbe-mt_fhi.UPF MD5 check sum: 5966b728dc5a6bea05289f5a00dbd87b Pseudo is Norm-conserving + core correction, Zval = 14.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 569 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 atomic species valence mass pseudopotential Cs 1.00 132.90545 Cs( 1.00) I 7.00 126.90447 I ( 1.00) Pb 14.00 207.20000 Pb( 1.00) 48 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.2500006 0.2500006 0.2500006 ) 2 Cs tau( 2) = ( 0.2500006 0.2500006 0.7499994 ) 3 Cs tau( 3) = ( 0.2500006 0.7499994 0.2500006 ) 4 Cs tau( 4) = ( 0.2500006 0.7499994 0.7499994 ) 5 Cs tau( 5) = ( 0.7499994 0.2500006 0.2500006 ) 6 Cs tau( 6) = ( 0.7499994 0.2500006 0.7499994 ) 7 Cs tau( 7) = ( 0.7499994 0.7499994 0.2500006 ) 8 Cs tau( 8) = ( 0.7499994 0.7499994 0.7499994 ) 9 Pb tau( 9) = ( 0.0000000 0.0000000 0.0000000 ) 10 Pb tau( 10) = ( 0.0000000 0.0000000 0.5000000 ) 11 Pb tau( 11) = ( 0.0000000 0.5000000 0.0000000 ) 12 Pb tau( 12) = ( 0.0000000 0.5000000 0.5000000 ) 13 Pb tau( 13) = ( 0.5000000 0.0000000 0.0000000 ) 14 Pb tau( 14) = ( 0.5000000 0.0000000 0.5000000 ) 15 Pb tau( 15) = ( 0.5000000 0.5000000 0.0000000 ) 16 Pb tau( 16) = ( 0.5000000 0.5000000 0.5000000 ) 17 I tau( 17) = ( 0.0000000 0.0000000 0.2499999 ) 18 I tau( 18) = ( 0.0000000 0.0000000 0.7500001 ) 19 I tau( 19) = ( 0.0000000 0.5000000 0.2499999 ) 20 I tau( 20) = ( 0.0000000 0.5000000 0.7500001 ) 21 I tau( 21) = ( 0.5000000 0.0000000 0.2499999 ) 22 I tau( 22) = ( 0.5000000 0.0000000 0.7500001 ) 23 I tau( 23) = ( 0.5000000 0.5000000 0.2500000 ) 24 I tau( 24) = ( 0.5000000 0.5000000 0.7500000 ) 25 I tau( 25) = ( 0.0000000 0.2499999 0.0000000 ) 26 I tau( 26) = ( 0.0000000 0.2499999 0.5000000 ) 27 I tau( 27) = ( 0.0000000 0.7500001 0.0000000 ) 28 I tau( 28) = ( 0.0000000 0.7500001 0.5000000 ) 29 I tau( 29) = ( 0.5000000 0.2499999 0.0000000 ) 30 I tau( 30) = ( 0.5000000 0.2500000 0.5000000 ) 31 I tau( 31) = ( 0.5000000 0.7500001 0.0000000 ) 32 I tau( 32) = ( 0.5000000 0.7500000 0.5000000 ) 33 I tau( 33) = ( 0.2499999 0.0000000 0.0000000 ) 34 I tau( 34) = ( 0.2499999 0.0000000 0.5000000 ) 35 I tau( 35) = ( 0.2499999 0.5000000 0.0000000 ) 36 I tau( 36) = ( 0.2500000 0.5000000 0.5000000 ) 37 I tau( 37) = ( 0.7500001 0.0000000 0.0000000 ) 38 I tau( 38) = ( 0.7500001 0.0000000 0.5000000 ) 39 I tau( 39) = ( 0.7500001 0.5000000 0.0000000 ) 40 I tau( 40) = ( 0.7500000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.2500006 0.2500006 0.2500006 ) 2 Cs tau( 2) = ( 0.2500006 0.2500006 0.7499994 ) 3 Cs tau( 3) = ( 0.2500006 0.7499994 0.2500006 ) 4 Cs tau( 4) = ( 0.2500006 0.7499994 0.7499994 ) 5 Cs tau( 5) = ( 0.7499994 0.2500006 0.2500006 ) 6 Cs tau( 6) = ( 0.7499994 0.2500006 0.7499994 ) 7 Cs tau( 7) = ( 0.7499994 0.7499994 0.2500006 ) 8 Cs tau( 8) = ( 0.7499994 0.7499994 0.7499994 ) 9 Pb tau( 9) = ( 0.0000000 0.0000000 0.0000000 ) 10 Pb tau( 10) = ( 0.0000000 0.0000000 0.5000000 ) 11 Pb tau( 11) = ( 0.0000000 0.5000000 0.0000000 ) 12 Pb tau( 12) = ( 0.0000000 0.5000000 0.5000000 ) 13 Pb tau( 13) = ( 0.5000000 0.0000000 0.0000000 ) 14 Pb tau( 14) = ( 0.5000000 0.0000000 0.5000000 ) 15 Pb tau( 15) = ( 0.5000000 0.5000000 0.0000000 ) 16 Pb tau( 16) = ( 0.5000000 0.5000000 0.5000000 ) 17 I tau( 17) = ( 0.0000000 0.0000000 0.2499999 ) 18 I tau( 18) = ( 0.0000000 0.0000000 0.7500001 ) 19 I tau( 19) = ( 0.0000000 0.5000000 0.2499999 ) 20 I tau( 20) = ( 0.0000000 0.5000000 0.7500001 ) 21 I tau( 21) = ( 0.5000000 0.0000000 0.2499999 ) 22 I tau( 22) = ( 0.5000000 0.0000000 0.7500001 ) 23 I tau( 23) = ( 0.5000000 0.5000000 0.2500000 ) 24 I tau( 24) = ( 0.5000000 0.5000000 0.7500000 ) 25 I tau( 25) = ( 0.0000000 0.2499999 0.0000000 ) 26 I tau( 26) = ( 0.0000000 0.2499999 0.5000000 ) 27 I tau( 27) = ( 0.0000000 0.7500001 0.0000000 ) 28 I tau( 28) = ( 0.0000000 0.7500001 0.5000000 ) 29 I tau( 29) = ( 0.5000000 0.2499999 0.0000000 ) 30 I tau( 30) = ( 0.5000000 0.2500000 0.5000000 ) 31 I tau( 31) = ( 0.5000000 0.7500001 0.0000000 ) 32 I tau( 32) = ( 0.5000000 0.7500000 0.5000000 ) 33 I tau( 33) = ( 0.2499999 0.0000000 0.0000000 ) 34 I tau( 34) = ( 0.2499999 0.0000000 0.5000000 ) 35 I tau( 35) = ( 0.2499999 0.5000000 0.0000000 ) 36 I tau( 36) = ( 0.2500000 0.5000000 0.5000000 ) 37 I tau( 37) = ( 0.7500001 0.0000000 0.0000000 ) 38 I tau( 38) = ( 0.7500001 0.0000000 0.5000000 ) 39 I tau( 39) = ( 0.7500001 0.5000000 0.0000000 ) 40 I tau( 40) = ( 0.7500000 0.5000000 0.5000000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 Dense grid: 1332265 G-vectors FFT dimensions: ( 144, 144, 144) Smooth grid: 470665 G-vectors FFT dimensions: ( 100, 100, 100) Dynamical RAM for wfc: 14.37 MB Dynamical RAM for wfc (w. buffer): 158.07 MB Dynamical RAM for str. fact: 3.39 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 29.14 MB Dynamical RAM for qrad: 1.72 MB Dynamical RAM for rho,v,vnew: 7.19 MB Dynamical RAM for rhoin: 2.40 MB Dynamical RAM for rho*nmix: 18.07 MB Dynamical RAM for G-vectors: 4.43 MB Dynamical RAM for h,s,v(r/c): 15.19 MB Dynamical RAM for : 2.57 MB Dynamical RAM for psi: 28.74 MB Dynamical RAM for hpsi: 28.74 MB Dynamical RAM for wfcinit/wfcrot: 73.25 MB Estimated static dynamical RAM per process > 217.18 MB Estimated max dynamical RAM per process > 310.49 MB Estimated total dynamical RAM > 5.46 GB Check: negative core charge= -0.000001 Initial potential from superposition of free atoms starting charge 207.6410, renormalised to 288.0000 negative rho (up, down): 4.257E-05 0.000E+00 Starting wfcs are 640 randomized atomic wfcs [come:2453483] 35 more processes have sent help message help-mpi-btl-openib.txt / no device params found [come:2453483] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages [come:2453483] 17 more processes have sent help message help-mpi-btl-openib-cpc-base.txt / no cpcs for port total cpu time spent up to now is 271.8 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 372 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 105378 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 9.3 negative rho (up, down): 2.535E-05 0.000E+00 total cpu time spent up to now is 1190.9 secs total energy = -739.63750049 Ry estimated scf accuracy < 3396.59032199 Ry iteration # 2 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 373 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 104995 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 9.6 total cpu time spent up to now is 3403.0 secs total energy = -1525.07848278 Ry estimated scf accuracy < 883.97209803 Ry iteration # 3 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 376 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 101414 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 4780.9 secs total energy = -1767.58147857 Ry estimated scf accuracy < 26.89364240 Ry iteration # 4 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 376 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 101057 MiB available memory on the node where the printing process lives ------------------ ethr = 9.34E-03, avg # of iterations = 1.0 total cpu time spent up to now is 5024.6 secs total energy = -1769.06855059 Ry estimated scf accuracy < 8.74582955 Ry iteration # 5 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 377 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 101066 MiB available memory on the node where the printing process lives ------------------ ethr = 3.04E-03, avg # of iterations = 1.4 total cpu time spent up to now is 5274.4 secs total energy = -1764.12432693 Ry estimated scf accuracy < 8.97628952 Ry iteration # 6 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 378 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 101056 MiB available memory on the node where the printing process lives ------------------ ethr = 3.04E-03, avg # of iterations = 3.5 total cpu time spent up to now is 5570.8 secs total energy = -1764.59980555 Ry estimated scf accuracy < 0.93187784 Ry iteration # 7 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 379 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 101049 MiB available memory on the node where the printing process lives ------------------ ethr = 3.24E-04, avg # of iterations = 9.2 total cpu time spent up to now is 5942.3 secs total energy = -1764.47477729 Ry estimated scf accuracy < 0.34336976 Ry iteration # 8 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 380 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 101068 MiB available memory on the node where the printing process lives ------------------ ethr = 1.19E-04, avg # of iterations = 4.9 total cpu time spent up to now is 6255.4 secs total energy = -1764.48491869 Ry estimated scf accuracy < 0.04419824 Ry iteration # 9 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 380 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 101069 MiB available memory on the node where the printing process lives ------------------ ethr = 1.53E-05, avg # of iterations = 7.3 total cpu time spent up to now is 6685.9 secs total energy = -1764.49172171 Ry estimated scf accuracy < 0.00350753 Ry iteration # 10 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 381 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 101056 MiB available memory on the node where the printing process lives ------------------ ethr = 1.22E-06, avg # of iterations = 6.2 total cpu time spent up to now is 7018.0 secs total energy = -1764.49173816 Ry estimated scf accuracy < 0.00115239 Ry iteration # 11 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 382 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 101058 MiB available memory on the node where the printing process lives ------------------ ethr = 4.00E-07, avg # of iterations = 2.0 total cpu time spent up to now is 7296.0 secs total energy = -1764.49182044 Ry estimated scf accuracy < 0.00013206 Ry iteration # 12 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 382 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 101068 MiB available memory on the node where the printing process lives ------------------ ethr = 4.59E-08, avg # of iterations = 2.0 total cpu time spent up to now is 7597.2 secs total energy = -1764.49183680 Ry estimated scf accuracy < 0.00001902 Ry iteration # 13 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 382 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 101047 MiB available memory on the node where the printing process lives ------------------ ethr = 6.61E-09, avg # of iterations = 1.9 total cpu time spent up to now is 7866.5 secs total energy = -1764.49183465 Ry estimated scf accuracy < 0.00000689 Ry iteration # 14 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 382 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 101049 MiB available memory on the node where the printing process lives ------------------ ethr = 2.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 8166.2 secs total energy = -1764.49183591 Ry estimated scf accuracy < 0.00000016 Ry iteration # 15 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 382 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 102884 MiB available memory on the node where the printing process lives ------------------ ethr = 5.59E-11, avg # of iterations = 4.0 total cpu time spent up to now is 8501.4 secs total energy = -1764.49183599 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 382 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 104067 MiB available memory on the node where the printing process lives ------------------ ethr = 9.62E-12, avg # of iterations = 2.0 total cpu time spent up to now is 8831.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 58893 PWs) bands (ev): -14.8328 -14.8328 -14.8328 -14.8328 -14.8328 -14.8270 -14.8270 -14.8270 -14.8211 -14.8211 -14.8211 -14.8151 -14.8151 -14.8151 -14.8150 -14.8150 -14.7774 -14.7774 -14.7774 -14.7774 -14.7774 -14.7774 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7768 -14.7768 -14.7768 -14.7764 -14.7764 -14.7764 -14.7764 -14.7764 -14.7764 -10.3815 -10.1678 -10.1678 -10.1678 -9.9198 -9.9198 -9.9198 -9.8565 -9.8565 -9.8565 -9.8525 -9.8525 -9.8525 -9.8525 -9.8525 -9.8525 -9.8504 -9.8504 -9.8504 -9.6127 -9.6127 -9.6107 -9.6107 -9.6107 -6.6699 -6.1085 -6.1084 -6.1084 -5.5743 -5.5743 -5.5743 -5.0255 -1.6766 -1.6766 -1.6766 -1.5560 -1.5560 -1.5560 -1.5560 -1.5560 -1.5560 -1.4136 -1.4136 -1.4136 -0.4230 -0.4230 -0.4230 -0.3481 -0.3481 -0.3481 -0.1323 -0.1323 -0.1323 0.1606 0.1606 0.1606 0.1606 0.1606 0.1606 0.3001 0.3001 0.3001 0.3001 0.3001 0.3001 0.3277 0.3277 0.3277 0.3277 0.3277 0.3277 0.4126 0.4126 0.4126 0.4750 0.4750 0.4750 0.4823 0.4823 0.5441 0.5441 0.5441 0.5740 0.5740 0.5740 0.5740 0.5740 0.5740 0.6392 0.6392 0.6392 0.9524 0.9524 0.9524 1.0657 1.0657 1.0657 1.0754 1.0754 1.0754 1.3954 1.3954 1.3954 1.8283 3.2686 3.2686 3.2686 3.7012 3.7012 3.7012 3.7012 3.7012 3.7012 4.0353 4.0353 4.0353 4.9273 5.8101 6.0065 6.0065 6.3840 6.3840 6.3840 6.4554 6.4554 6.4554 6.4791 6.4791 6.4791 6.6526 6.6526 6.6526 6.8280 6.8280 6.8280 6.9446 6.9446 6.9446 7.0101 7.0101 7.0101 7.0101 7.0101 7.0101 7.0575 7.0575 7.0575 7.0756 7.0756 7.0756 7.1124 7.1124 7.1124 7.3998 7.3998 7.3998 7.4431 7.4431 7.4431 7.6119 7.6119 7.6119 7.7213 7.7213 7.7213 7.7213 7.7213 7.7213 7.8265 7.8265 7.8265 7.9557 7.9557 7.9557 7.9557 7.9557 7.9557 8.0332 8.0332 8.1361 8.1361 8.1361 8.1361 8.1361 8.1361 8.1742 8.1742 8.1742 8.2771 8.2771 8.2771 8.2771 8.2771 8.2771 8.4630 8.4630 8.4630 8.7948 8.7948 8.7948 8.9682 8.9682 8.9682 8.9682 8.9682 8.9682 9.3556 9.3556 9.3556 9.3779 9.3779 9.3779 9.4503 9.4503 9.4503 9.9979 9.9979 9.9979 9.9979 9.9979 9.9979 10.1256 10.1256 10.1256 10.4367 10.4367 10.4367 10.4568 10.4568 10.4568 10.4568 10.4569 10.4569 10.5851 10.5851 10.5851 10.6208 10.6208 10.6208 10.7840 10.7841 10.7842 10.9853 10.9853 11.2477 11.2477 11.2477 11.2477 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 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 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 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 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 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 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 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 0.2500 ( 58824 PWs) bands (ev): -14.8328 -14.8328 -14.8315 -14.8315 -14.8311 -14.8275 -14.8275 -14.8253 -14.8228 -14.8206 -14.8206 -14.8168 -14.8163 -14.8163 -14.8151 -14.8150 -14.7774 -14.7774 -14.7773 -14.7773 -14.7773 -14.7773 -14.7770 -14.7770 -14.7770 -14.7770 -14.7769 -14.7769 -14.7769 -14.7768 -14.7768 -14.7768 -14.7768 -14.7768 -14.7765 -14.7765 -14.7764 -14.7764 -14.7764 -14.7764 -10.3597 -10.2164 -10.1472 -10.1472 -9.9995 -9.9995 -9.9103 -9.8613 -9.8560 -9.8560 -9.8531 -9.8531 -9.8522 -9.8522 -9.8507 -9.8507 -9.8032 -9.7735 -9.7735 -9.6385 -9.6302 -9.6302 -9.6124 -9.6109 -6.5968 -6.2021 -6.0423 -6.0423 -5.6679 -5.6679 -5.5097 -5.1270 -1.6603 -1.6603 -1.5752 -1.5752 -1.5371 -1.5371 -1.4367 -1.4367 -1.4359 -1.3218 -1.3218 -1.1778 -0.4123 -0.3864 -0.3864 -0.3593 -0.3096 -0.3089 -0.3089 -0.1787 -0.1787 -0.1042 -0.1042 -0.0158 -0.0158 0.1452 0.1588 0.1588 0.2148 0.2148 0.3041 0.3041 0.3236 0.3236 0.3418 0.3418 0.3644 0.3644 0.4310 0.4760 0.4812 0.4911 0.4911 0.5091 0.5091 0.5215 0.5215 0.5239 0.5352 0.5352 0.5594 0.5594 0.5792 0.5792 0.5972 0.5972 0.6210 0.6210 0.6216 0.7548 0.9696 0.9696 0.9891 0.9891 0.9985 0.9985 1.0671 1.0740 1.2040 1.2040 1.4090 1.6102 3.3414 3.3414 3.6459 3.6459 3.7570 3.7570 3.9254 3.9939 3.9939 4.2683 4.2683 4.5642 5.0659 5.9157 5.9659 6.0834 6.1156 6.1285 6.4176 6.4176 6.4514 6.4514 6.5032 6.5113 6.5592 6.5592 6.6501 6.6602 6.6602 6.6752 6.6752 6.8434 6.8648 6.8678 6.8851 6.8851 6.8886 6.8886 6.8963 6.8999 6.8999 6.9873 6.9873 7.0254 7.0254 7.1108 7.1108 7.1259 7.1259 7.1910 7.3239 7.3239 7.3690 7.3690 7.3717 7.3717 7.5765 7.5916 7.5916 7.6311 7.6311 7.6320 7.6320 7.7126 7.7427 7.7427 7.7456 7.7456 7.8901 7.8901 7.9241 7.9286 7.9286 8.0208 8.0208 8.0852 8.1219 8.1219 8.2380 8.2380 8.2705 8.2705 8.2968 8.3843 8.3843 8.3856 8.5089 8.5899 8.5937 8.5937 8.6327 8.6327 8.8545 8.8545 8.9295 8.9295 8.9643 8.9643 9.0032 9.0032 9.0736 9.0736 9.2635 9.2635 9.3411 9.3411 9.3516 9.3516 9.3656 9.4407 9.4884 9.4884 9.6678 10.0727 10.0727 10.1067 10.1253 10.1253 10.1372 10.2373 10.2373 10.2615 10.2615 10.2652 10.2652 10.2968 10.3984 10.3984 10.4036 10.4036 10.4541 10.7067 10.7067 10.7097 10.7097 10.8422 11.0072 11.0141 11.1463 11.1464 11.3453 11.3453 11.3524 11.3524 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 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 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 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 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 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 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 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 0.0000-0.5000 ( 58944 PWs) bands (ev): -14.8328 -14.8328 -14.8291 -14.8291 -14.8291 -14.8291 -14.8270 -14.8270 -14.8211 -14.8210 -14.8189 -14.8189 -14.8189 -14.8189 -14.8151 -14.8150 -14.7774 -14.7774 -14.7772 -14.7772 -14.7771 -14.7771 -14.7771 -14.7771 -14.7771 -14.7771 -14.7769 -14.7769 -14.7769 -14.7768 -14.7767 -14.7767 -14.7766 -14.7766 -14.7766 -14.7766 -14.7766 -14.7766 -14.7764 -14.7764 -10.2988 -10.2988 -10.0881 -10.0881 -10.0881 -10.0881 -9.8864 -9.8864 -9.8545 -9.8545 -9.8545 -9.8545 -9.8515 -9.8515 -9.8514 -9.8514 -9.7099 -9.7099 -9.6870 -9.6870 -9.6870 -9.6870 -9.6117 -9.6117 -6.4094 -6.4094 -5.8684 -5.8684 -5.8684 -5.8684 -5.3359 -5.3359 -1.6192 -1.6192 -1.6192 -1.6192 -1.4890 -1.4890 -1.4890 -1.4890 -0.8595 -0.8595 -0.7368 -0.7368 -0.7368 -0.7368 -0.5690 -0.5690 -0.3861 -0.3861 -0.2890 -0.2890 -0.2890 -0.2890 -0.1946 -0.1946 -0.1946 -0.1946 0.1641 0.1641 0.1641 0.1641 0.3138 0.3138 0.3138 0.3138 0.4399 0.4399 0.4399 0.4399 0.4489 0.4489 0.4489 0.4489 0.4765 0.4765 0.4786 0.4786 0.5252 0.5252 0.5252 0.5252 0.5946 0.5946 0.5946 0.5946 0.6135 0.6135 0.7743 0.7743 0.7743 0.7743 0.8235 0.8235 0.8236 0.8236 1.0337 1.0337 1.0337 1.0337 1.0706 1.0706 1.4609 1.4609 3.5021 3.5021 3.5021 3.5021 3.8825 3.8825 3.8825 3.8825 5.0712 5.0712 5.3915 5.3915 5.3915 5.3915 5.4449 5.4449 5.6888 5.6888 6.2165 6.2165 6.2925 6.2925 6.4572 6.4572 6.6447 6.6447 6.6605 6.6605 6.6605 6.6605 6.7503 6.7503 6.7503 6.7503 6.8084 6.8084 6.8084 6.8084 6.8154 6.8154 6.8154 6.8154 7.0622 7.0622 7.0622 7.0622 7.0675 7.0675 7.1940 7.1940 7.1940 7.1940 7.3180 7.3180 7.3180 7.3180 7.3626 7.3626 7.3626 7.3626 7.6979 7.6979 7.6979 7.6979 7.7186 7.7186 7.8382 7.8382 7.8382 7.8382 7.8461 7.8461 7.8461 7.8461 8.1581 8.1581 8.2233 8.2233 8.2333 8.2333 8.2333 8.2333 8.6469 8.6469 8.6470 8.6470 8.7845 8.7845 8.7846 8.7846 8.7987 8.7987 8.7987 8.7987 8.9429 8.9429 9.1581 9.1581 9.1581 9.1581 9.1695 9.1695 9.1695 9.1695 9.1769 9.1769 9.1769 9.1769 9.2785 9.2785 9.6937 9.6937 9.7922 9.7922 9.7922 9.7922 9.9856 9.9856 9.9856 9.9856 10.2440 10.2440 10.2440 10.2440 10.2955 10.2955 10.4810 10.4810 10.6146 10.6146 10.6146 10.6146 10.7820 10.7820 10.7820 10.7820 10.9232 10.9232 10.9232 10.9232 10.9751 10.9751 11.6032 11.6032 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 58940 PWs) bands (ev): -14.8319 -14.8316 -14.8316 -14.8302 -14.8302 -14.8279 -14.8258 -14.8258 -14.8223 -14.8223 -14.8202 -14.8177 -14.8177 -14.8163 -14.8163 -14.8159 -14.7773 -14.7773 -14.7773 -14.7773 -14.7773 -14.7772 -14.7770 -14.7770 -14.7770 -14.7770 -14.7769 -14.7769 -14.7769 -14.7768 -14.7768 -14.7768 -14.7768 -14.7768 -14.7765 -14.7765 -14.7765 -14.7765 -14.7764 -14.7764 -10.3383 -10.1961 -10.1961 -10.1275 -10.0563 -9.9867 -9.9867 -9.9044 -9.8554 -9.8527 -9.8527 -9.8511 -9.8191 -9.8170 -9.8033 -9.8033 -9.7778 -9.7778 -9.7512 -9.6497 -9.6476 -9.6303 -9.6303 -9.6257 -6.5251 -6.1354 -6.1354 -5.9768 -5.7608 -5.6036 -5.6036 -5.2259 -1.6437 -1.5568 -1.5568 -1.4751 -1.4591 -1.3664 -1.3445 -1.3434 -1.3434 -1.2619 -1.2037 -1.2037 -0.3773 -0.3773 -0.3722 -0.3424 -0.3144 -0.3144 -0.2961 -0.2864 -0.2219 -0.2038 -0.1350 -0.1350 -0.0139 -0.0139 0.0274 0.0715 0.0856 0.2130 0.2130 0.2744 0.2744 0.2877 0.3331 0.3578 0.3602 0.3602 0.4125 0.4236 0.4446 0.4979 0.5053 0.5067 0.5067 0.5409 0.5409 0.5482 0.5482 0.5558 0.5899 0.5961 0.6034 0.6034 0.6171 0.6171 0.6313 0.6550 0.6649 0.7854 0.7854 0.9520 0.9587 0.9611 0.9809 0.9850 1.0005 1.0005 1.0275 1.2107 1.2107 1.3793 3.4107 3.7036 3.7036 3.9368 3.9501 4.0135 4.2192 4.2192 4.2902 4.3363 4.5245 4.5245 5.1924 6.0050 6.0267 6.0267 6.1418 6.1418 6.1836 6.1933 6.2860 6.4414 6.4658 6.5354 6.5354 6.5697 6.5795 6.5968 6.5989 6.5989 6.6280 6.6280 6.6356 6.6945 6.7780 6.7798 6.8330 6.8330 6.8934 6.9019 6.9019 6.9297 6.9778 6.9935 7.0539 7.0539 7.0965 7.0965 7.1338 7.1550 7.2311 7.2748 7.2748 7.3244 7.3296 7.3967 7.4582 7.4583 7.5305 7.5387 7.5387 7.5559 7.5559 7.6609 7.6609 7.6775 7.6791 7.7874 7.8540 7.8830 7.9392 7.9392 7.9564 7.9998 7.9998 8.0749 8.2637 8.2637 8.3075 8.3075 8.3075 8.3303 8.3567 8.3567 8.4954 8.5958 8.6196 8.7047 8.7047 8.7608 8.8468 8.8468 8.8838 8.9034 8.9262 8.9262 8.9552 8.9552 9.0323 9.0465 9.1174 9.2075 9.2075 9.2470 9.3006 9.3658 9.3753 9.3934 9.5198 9.5245 9.5245 9.5827 9.5880 9.6114 9.6115 9.7695 10.0139 10.0139 10.0144 10.0144 10.0326 10.2072 10.2156 10.2526 10.2526 10.2959 10.3118 10.3118 10.4992 10.5153 10.6829 10.6829 10.7395 10.8963 10.8979 10.8979 10.9615 11.1923 11.1924 11.1981 11.2225 11.3270 11.3918 11.4023 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 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 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 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 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 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 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 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 0.2500-0.5000 ( 58898 PWs) bands (ev): -14.8316 -14.8316 -14.8293 -14.8292 -14.8275 -14.8275 -14.8264 -14.8264 -14.8216 -14.8216 -14.8205 -14.8205 -14.8188 -14.8187 -14.8163 -14.8163 -14.7773 -14.7773 -14.7772 -14.7771 -14.7771 -14.7771 -14.7771 -14.7771 -14.7771 -14.7770 -14.7770 -14.7770 -14.7768 -14.7768 -14.7767 -14.7767 -14.7767 -14.7767 -14.7767 -14.7766 -14.7766 -14.7766 -14.7765 -14.7764 -10.2780 -10.2780 -10.1384 -10.1384 -10.0710 -10.0710 -9.9519 -9.9519 -9.8541 -9.8541 -9.8519 -9.8519 -9.8050 -9.8050 -9.7916 -9.7916 -9.7131 -9.7131 -9.6988 -9.6988 -9.6846 -9.6846 -9.6303 -9.6303 -6.3407 -6.3406 -5.9608 -5.9607 -5.8039 -5.8039 -5.4312 -5.4312 -1.6018 -1.6018 -1.5099 -1.5099 -1.3936 -1.3936 -1.2620 -1.2620 -0.8342 -0.8342 -0.7750 -0.7750 -0.7125 -0.7125 -0.6122 -0.6122 -0.3557 -0.3556 -0.3333 -0.3333 -0.2877 -0.2877 -0.2049 -0.2049 -0.1913 -0.1913 0.0040 0.0040 0.0866 0.0866 0.2329 0.2329 0.2814 0.2814 0.2975 0.2975 0.3498 0.3499 0.4426 0.4426 0.4473 0.4473 0.4958 0.4958 0.5239 0.5239 0.5423 0.5423 0.5592 0.5592 0.5886 0.5886 0.6557 0.6557 0.6888 0.6888 0.7587 0.7588 0.7625 0.7625 0.8107 0.8107 0.8328 0.8328 0.8717 0.8717 1.0066 1.0066 1.0380 1.0380 1.2406 1.2406 3.5649 3.5649 3.8336 3.8336 4.0975 4.0975 4.4211 4.4211 5.1100 5.1100 5.3356 5.3356 5.4236 5.4236 5.5280 5.5280 5.6576 5.6576 6.2267 6.2267 6.2587 6.2587 6.2908 6.2908 6.3734 6.3734 6.4604 6.4604 6.5389 6.5389 6.6386 6.6386 6.6923 6.6923 6.7525 6.7525 6.8304 6.8304 6.8791 6.8791 6.9202 6.9202 6.9855 6.9855 7.0264 7.0264 7.0731 7.0731 7.1973 7.1973 7.2226 7.2226 7.2413 7.2413 7.2724 7.2724 7.3088 7.3088 7.4249 7.4249 7.5524 7.5524 7.5920 7.5920 7.6396 7.6396 7.6427 7.6427 7.8289 7.8289 7.8301 7.8301 8.1138 8.1138 8.1826 8.1826 8.3201 8.3202 8.3624 8.3624 8.4718 8.4718 8.5767 8.5767 8.6044 8.6044 8.6701 8.6701 8.7760 8.7760 8.9284 8.9285 8.9327 8.9328 8.9996 8.9996 9.0568 9.0568 9.0837 9.0837 9.1148 9.1148 9.2627 9.2627 9.2882 9.2882 9.3330 9.3330 9.3824 9.3824 9.6514 9.6514 9.7341 9.7341 9.7553 9.7553 9.8291 9.8291 9.8360 9.8360 9.8376 9.8376 9.9494 9.9494 10.2373 10.2373 10.3833 10.3833 10.4428 10.4428 10.7984 10.7984 10.9395 10.9395 10.9807 10.9810 11.1599 11.1600 11.2263 11.2264 11.3175 11.3176 11.5027 11.5027 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 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6.6142 6.6142 6.6142 6.6724 6.6724 6.6724 6.6724 6.7433 6.7433 6.7433 6.7433 6.9354 6.9354 6.9354 6.9354 7.1115 7.1115 7.1115 7.1115 7.1708 7.1708 7.1708 7.1708 7.2807 7.2808 7.2808 7.2808 7.4047 7.4047 7.4047 7.4047 7.4382 7.4382 7.4382 7.4383 7.5153 7.5153 7.5153 7.5153 7.9771 7.9771 7.9771 7.9771 8.3760 8.3760 8.3760 8.3760 8.4528 8.4528 8.4528 8.4528 8.4584 8.4584 8.4584 8.4584 8.5001 8.5001 8.5001 8.5001 8.7885 8.7885 8.7885 8.7885 9.0090 9.0090 9.0090 9.0090 9.1499 9.1499 9.1499 9.1499 9.4344 9.4344 9.4344 9.4344 9.4608 9.4608 9.4608 9.4608 9.4859 9.4859 9.4859 9.4859 9.4873 9.4873 9.4873 9.4873 9.5109 9.5109 9.5109 9.5109 9.9242 9.9242 9.9242 9.9242 10.1215 10.1215 10.1215 10.1215 10.7028 10.7029 10.7029 10.7029 11.0049 11.0049 11.0049 11.0049 11.5645 11.5645 11.5645 11.5645 11.6274 11.6274 11.6275 11.6275 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 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0.9447 0.9624 0.9624 0.9624 0.9880 0.9891 0.9891 0.9891 1.0925 3.9905 3.9905 4.0927 4.2407 4.2407 4.2407 4.2893 4.2893 4.2893 4.4826 4.4826 4.4826 5.3038 6.0370 6.0370 6.0370 6.0691 6.1502 6.1502 6.1502 6.2528 6.2528 6.4507 6.4507 6.4507 6.4587 6.4587 6.4587 6.4935 6.5233 6.5233 6.5233 6.6221 6.6221 6.6793 6.6793 6.6793 6.9128 6.9128 6.9261 6.9261 6.9261 6.9452 6.9842 6.9842 7.0287 7.1270 7.1270 7.1270 7.1366 7.1366 7.1366 7.1452 7.1452 7.1452 7.2993 7.2994 7.2994 7.5788 7.5788 7.5788 7.6919 7.6919 7.6919 7.7829 7.7829 7.7829 7.8841 7.8841 7.8841 7.9270 7.9270 7.9301 7.9301 7.9301 8.0476 8.0476 8.0476 8.2389 8.2389 8.2389 8.6114 8.6114 8.6114 8.6407 8.7171 8.7171 8.7171 8.7555 8.7555 8.7555 8.8137 8.9878 8.9878 9.0044 9.0044 9.0102 9.0102 9.0102 9.1139 9.1139 9.1139 9.1684 9.1684 9.1684 9.3731 9.3731 9.4875 9.4991 9.4991 9.4991 9.5863 9.5863 9.5863 9.7289 9.8219 9.8219 9.8219 9.8998 9.8998 9.8998 10.0177 10.0177 10.0993 10.0993 10.0993 10.2134 10.5506 10.5506 10.5506 10.7258 10.7258 10.7258 10.7693 10.7693 11.1095 11.1095 11.1095 11.2464 11.2464 11.3084 11.3084 11.3084 11.5573 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 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 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 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 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 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 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 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 = 0.2500 0.2500-0.5000 ( 58874 PWs) bands (ev): -14.8302 -14.8302 -14.8276 -14.8276 -14.8276 -14.8276 -14.8261 -14.8261 -14.8219 -14.8219 -14.8204 -14.8204 -14.8204 -14.8204 -14.8177 -14.8177 -14.7773 -14.7772 -14.7771 -14.7771 -14.7771 -14.7771 -14.7771 -14.7771 -14.7770 -14.7770 -14.7769 -14.7769 -14.7769 -14.7768 -14.7767 -14.7767 -14.7767 -14.7767 -14.7767 -14.7767 -14.7767 -14.7767 -14.7765 -14.7765 -10.2576 -10.2576 -10.1209 -10.1209 -10.1209 -10.1209 -10.0017 -10.0017 -9.8181 -9.8181 -9.8049 -9.8049 -9.8049 -9.8049 -9.7804 -9.7804 -9.7153 -9.7153 -9.6974 -9.6974 -9.6974 -9.6974 -9.6487 -9.6487 -6.2728 -6.2728 -5.8960 -5.8960 -5.8960 -5.8960 -5.5252 -5.5252 -1.4137 -1.4137 -1.3403 -1.3403 -1.2852 -1.2852 -1.2852 -1.2852 -0.8086 -0.8086 -0.7517 -0.7517 -0.7517 -0.7517 -0.6525 -0.6524 -0.3488 -0.3488 -0.3317 -0.3317 -0.3317 -0.3317 -0.2478 -0.2478 -0.1437 -0.1437 0.0195 0.0195 0.0195 0.0195 0.0980 0.0980 0.2493 0.2493 0.2576 0.2576 0.2576 0.2576 0.3244 0.3244 0.4571 0.4571 0.4571 0.4571 0.4656 0.4656 0.6334 0.6334 0.6588 0.6588 0.6588 0.6588 0.6694 0.6694 0.6990 0.6990 0.7117 0.7117 0.7837 0.7837 0.7837 0.7837 0.8239 0.8239 0.8724 0.8724 0.8724 0.8724 0.9665 0.9665 0.9965 0.9965 4.1177 4.1177 4.1730 4.1730 4.3755 4.3755 4.3755 4.3755 5.1473 5.1473 5.3681 5.3681 5.3681 5.3681 5.5388 5.5388 5.6738 5.6738 6.1559 6.1559 6.1559 6.1559 6.2526 6.2526 6.4090 6.4090 6.4090 6.4090 6.4188 6.4188 6.4287 6.4287 6.4988 6.4988 6.6425 6.6426 6.8460 6.8460 6.8460 6.8460 6.9920 6.9920 7.0048 7.0048 7.0048 7.0048 7.0080 7.0080 7.0689 7.0689 7.1253 7.1253 7.2058 7.2058 7.2699 7.2699 7.3771 7.3771 7.3771 7.3771 7.6214 7.6214 7.6214 7.6214 7.7448 7.7448 7.7824 7.7824 7.7824 7.7824 7.9414 7.9414 7.9414 7.9414 8.0528 8.0529 8.3788 8.3788 8.4132 8.4132 8.4814 8.4814 8.4814 8.4814 8.7922 8.7922 8.8242 8.8242 8.8245 8.8245 8.8246 8.8246 8.9756 8.9756 8.9756 8.9756 8.9826 8.9826 9.1055 9.1055 9.1240 9.1240 9.1993 9.1993 9.2531 9.2531 9.4003 9.4003 9.4003 9.4003 9.5483 9.5483 9.5483 9.5483 9.6698 9.6698 9.6890 9.6890 9.7376 9.7376 10.0112 10.0112 10.0269 10.0269 10.0269 10.0270 10.2635 10.2635 10.6234 10.6234 10.7208 10.7208 10.7208 10.7208 10.8824 10.8824 11.3292 11.3292 11.3314 11.3314 11.3314 11.3315 11.5146 11.5147 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 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 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 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 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 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 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 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 = 0.2500-0.5000-0.5000 ( 58872 PWs) bands (ev): -14.8282 -14.8282 -14.8282 -14.8281 -14.8240 -14.8240 -14.8240 -14.8240 -14.8240 -14.8240 -14.8240 -14.8240 -14.8199 -14.8198 -14.8198 -14.8198 -14.7771 -14.7771 -14.7771 -14.7771 -14.7771 -14.7771 -14.7770 -14.7770 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7768 -14.7768 -14.7768 -14.7767 -14.7767 -14.7767 -14.7767 -14.7767 -14.7767 -14.7767 -14.7767 -10.2002 -10.2002 -10.2002 -10.2002 -10.0715 -10.0715 -10.0715 -10.0715 -9.8058 -9.8058 -9.8058 -9.8058 -9.7359 -9.7359 -9.7359 -9.7359 -9.7344 -9.7344 -9.7344 -9.7344 -9.6860 -9.6860 -9.6860 -9.6860 -6.0962 -6.0962 -6.0962 -6.0962 -5.7246 -5.7246 -5.7246 -5.7246 -1.3379 -1.3379 -1.3379 -1.3379 -0.9060 -0.9060 -0.9060 -0.9060 -0.7903 -0.7903 -0.7903 -0.7903 -0.6712 -0.6712 -0.6712 -0.6712 -0.6336 -0.6336 -0.6336 -0.6336 -0.3309 -0.3309 -0.3309 -0.3309 -0.0838 -0.0838 -0.0838 -0.0838 0.0976 0.0976 0.0976 0.0976 0.1027 0.1027 0.1027 0.1027 0.2620 0.2620 0.2620 0.2620 0.4111 0.4111 0.4111 0.4111 0.5758 0.5758 0.5758 0.5758 0.6630 0.6630 0.6630 0.6630 0.6982 0.6982 0.6982 0.6982 0.7816 0.7816 0.7816 0.7816 0.7888 0.7888 0.7888 0.7888 0.8614 0.8614 0.8614 0.8614 0.8811 0.8811 0.8811 0.8811 4.2613 4.2613 4.2613 4.2613 5.2454 5.2454 5.2454 5.2454 5.2521 5.2521 5.2521 5.2521 5.4453 5.4453 5.4453 5.4453 5.4675 5.4675 5.4675 5.4675 5.9178 5.9178 5.9178 5.9178 6.2668 6.2668 6.2668 6.2668 6.3923 6.3923 6.3923 6.3923 6.6482 6.6482 6.6482 6.6482 6.6812 6.6812 6.6812 6.6812 6.8834 6.8834 6.8834 6.8834 7.0369 7.0369 7.0369 7.0369 7.2673 7.2673 7.2673 7.2673 7.2787 7.2787 7.2787 7.2787 7.3314 7.3314 7.3314 7.3314 7.5530 7.5530 7.5530 7.5530 7.7532 7.7532 7.7532 7.7532 7.8987 7.8987 7.8987 7.8987 8.1354 8.1354 8.1354 8.1354 8.2988 8.2988 8.2988 8.2988 8.6051 8.6051 8.6051 8.6051 8.7425 8.7425 8.7425 8.7425 8.8911 8.8911 8.8911 8.8911 8.9530 8.9530 8.9530 8.9530 9.1186 9.1186 9.1186 9.1187 9.2542 9.2542 9.2542 9.2542 9.3465 9.3465 9.3465 9.3465 9.3679 9.3679 9.3679 9.3679 9.4045 9.4045 9.4045 9.4045 9.4662 9.4662 9.4662 9.4662 10.0976 10.0976 10.0976 10.0976 10.3331 10.3331 10.3331 10.3331 10.4629 10.4629 10.4629 10.4629 10.8921 10.8921 10.8922 10.8922 11.1952 11.1952 11.1952 11.1953 11.2475 11.2476 11.2476 11.2476 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 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 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 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 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 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 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 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 =-0.5000-0.5000-0.5000 ( 58672 PWs) bands (ev): -14.8240 -14.8240 -14.8240 -14.8240 -14.8240 -14.8240 -14.8240 -14.8240 -14.8240 -14.8240 -14.8240 -14.8240 -14.8240 -14.8240 -14.8240 -14.8240 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7769 -14.7768 -14.7768 -14.7768 -14.7768 -14.7768 -14.7768 -14.7768 -14.7768 -14.7768 -10.1465 -10.1464 -10.1464 -10.1464 -10.1464 -10.1464 -10.1464 -10.1464 -9.7352 -9.7352 -9.7352 -9.7352 -9.7352 -9.7352 -9.7352 -9.7352 -9.7352 -9.7352 -9.7352 -9.7352 -9.7352 -9.7352 -9.7352 -9.7352 -5.9231 -5.9231 -5.9231 -5.9231 -5.9231 -5.9231 -5.9231 -5.9231 -0.8538 -0.8538 -0.8538 -0.8538 -0.8538 -0.8538 -0.8538 -0.8538 -0.8538 -0.8538 -0.8538 -0.8538 -0.8538 -0.8538 -0.8538 -0.8538 -0.5693 -0.5693 -0.5693 -0.5693 -0.5693 -0.5693 -0.5693 -0.5693 0.0687 0.0687 0.0687 0.0687 0.0687 0.0687 0.0687 0.0687 0.0687 0.0687 0.0687 0.0687 0.0687 0.0687 0.0687 0.0687 0.3937 0.3937 0.3937 0.3937 0.3937 0.3937 0.3937 0.3937 0.7824 0.7824 0.7824 0.7824 0.7824 0.7824 0.7824 0.7824 0.7824 0.7824 0.7824 0.7824 0.7824 0.7824 0.7824 0.7824 0.7921 0.7921 0.7921 0.7921 0.7921 0.7921 0.7921 0.7921 5.3280 5.3280 5.3280 5.3280 5.3280 5.3280 5.3280 5.3280 5.3518 5.3518 5.3518 5.3518 5.3518 5.3518 5.3518 5.3518 5.3518 5.3518 5.3518 5.3518 5.3518 5.3518 5.3518 5.3518 6.1113 6.1113 6.1113 6.1113 6.1113 6.1113 6.1113 6.1113 6.7558 6.7558 6.7558 6.7558 6.7558 6.7558 6.7558 6.7558 6.7558 6.7558 6.7558 6.7558 6.7558 6.7558 6.7558 6.7558 7.3557 7.3557 7.3557 7.3557 7.3557 7.3557 7.3557 7.3557 7.6932 7.6932 7.6932 7.6932 7.6932 7.6932 7.6932 7.6932 7.6932 7.6932 7.6932 7.6932 7.6932 7.6932 7.6932 7.6932 8.1181 8.1181 8.1181 8.1181 8.1181 8.1181 8.1181 8.1181 8.9374 8.9374 8.9374 8.9374 8.9374 8.9374 8.9374 8.9374 8.9374 8.9374 8.9374 8.9374 8.9374 8.9374 8.9374 8.9374 9.0006 9.0006 9.0006 9.0006 9.0006 9.0006 9.0006 9.0006 9.2829 9.2829 9.2829 9.2829 9.2829 9.2829 9.2829 9.2829 9.2829 9.2829 9.2829 9.2829 9.2829 9.2829 9.2829 9.2829 10.5501 10.5501 10.5501 10.5501 10.5501 10.5501 10.5501 10.5501 10.5501 10.5501 10.5501 10.5501 10.5501 10.5501 10.5501 10.5501 10.7662 10.7662 10.7662 10.7662 10.7662 10.7662 10.7662 10.7662 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 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 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 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 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 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 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 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 highest occupied, lowest unoccupied level (ev): 1.8283 3.2686 ! total energy = -1764.49183600 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -987.51770873 Ry hartree contribution = 590.85122389 Ry xc contribution = -533.20776017 Ry ewald contribution = -834.61759100 Ry convergence has been achieved in 16 iterations Writing all to output data dir ./out1/I3.save/ init_run : 257.90s CPU 271.52s WALL ( 1 calls) electrons : 7036.20s CPU 8559.56s WALL ( 1 calls) Called by init_run: wfcinit : 256.63s CPU 269.92s WALL ( 1 calls) wfcinit:atom : 0.13s CPU 0.28s WALL ( 10 calls) wfcinit:wfcr : 255.41s CPU 268.42s WALL ( 10 calls) potinit : 0.55s CPU 0.80s WALL ( 1 calls) hinit0 : 0.23s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 6783.63s CPU 8300.26s WALL ( 16 calls) sum_band : 244.11s CPU 246.64s WALL ( 16 calls) v_of_rho : 6.40s CPU 9.40s WALL ( 17 calls) v_h : 0.73s CPU 1.09s WALL ( 17 calls) v_xc : 5.67s CPU 8.31s WALL ( 17 calls) mix_rho : 1.39s CPU 2.05s WALL ( 16 calls) Called by c_bands: init_us_2 : 5.32s CPU 5.46s WALL ( 330 calls) init_us_2:cp : 5.32s CPU 5.46s WALL ( 330 calls) cegterg : 6763.12s CPU 8278.92s WALL ( 160 calls) Called by sum_band: sum_band:wei : 0.00s CPU 0.00s WALL ( 16 calls) sum_band:loo : 242.27s CPU 243.01s WALL ( 16 calls) sum_band:buf : 1.41s CPU 1.81s WALL ( 160 calls) sum_band:ini : 2.60s CPU 2.66s WALL ( 160 calls) Called by *egterg: cdiaghg : 357.94s CPU 398.97s WALL ( 876 calls) cegterg:over : 1000.17s CPU 1230.51s WALL ( 716 calls) cegterg:upda : 499.43s CPU 525.18s WALL ( 716 calls) cegterg:last : 1040.13s CPU 1088.12s WALL ( 417 calls) h_psi : 3621.14s CPU 4731.90s WALL ( 886 calls) g_psi : 1.37s CPU 1.49s WALL ( 716 calls) Called by h_psi: h_psi:calbec : 919.92s CPU 1054.75s WALL ( 886 calls) vloc_psi : 1847.41s CPU 2784.77s WALL ( 886 calls) add_vuspsi : 851.36s CPU 887.65s WALL ( 886 calls) General routines calbec : 919.91s CPU 1054.75s WALL ( 886 calls) fft : 7.50s CPU 11.79s WALL ( 202 calls) ffts : 0.36s CPU 1.06s WALL ( 33 calls) fftw : 2016.23s CPU 2952.75s WALL ( 332458 calls) interpolate : 0.83s CPU 1.56s WALL ( 17 calls) Parallel routines PWSCF : 2h 1m CPU 2h27m WALL This run was terminated on: 18:22:50 14Jun2025 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f5516dcdd11 in ??? #1 0x7f5516dccee5 in ??? #2 0x7f5516a4308f in ??? at /build/glibc-FcRMwW/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0 #3 0x7f551439c4fa in ??? #4 0x7f551439cd03 in ??? #5 0x7f5516bfc608 in start_thread at /build/glibc-FcRMwW/glibc-2.31/nptl/pthread_create.c:477 #6 0x7f5516b1f352 in ??? at ../sysdeps/unix/sysv/linux/x86_64/clone.S:95 #7 0xffffffffffffffff in ??? -------------------------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. -------------------------------------------------------------------------- -------------------------------------------------------------------------- mpirun noticed that process rank 0 with PID 0 on node come exited on signal 11 (Segmentation fault). --------------------------------------------------------------------------