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 28Jun2025 at 21:12: 7 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 118687 MiB available memory on the printing compute node when the environment starts Reading input from scf.in 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 file Br.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized 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 801 401 107 72955 25787 3579 Max 802 402 108 72958 25790 3581 Sum 14427 7223 1931 1313207 464175 64441 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 23.6209 a.u. unit-cell volume = 13583.2923 (a.u.)^3 number of atoms/cell = 40 number of atomic types = 4 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)= 23.620862 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 1.015214 0.000000 ) a(3) = ( 0.000000 0.000000 1.015220 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.985014 0.000000 ) b(3) = ( 0.000000 0.000000 0.985008 ) 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 PseudoPot. # 4 for Br read from file: ../pseudo/Br.pbe-mt_fhi.UPF MD5 check sum: cab4cc98e8f2d3edf9db7d6a844264f4 Pseudo is Norm-conserving, Zval = 7.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 533 points, 3 beta functions with: l(1) = 0 l(2) = 1 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) Br 7.00 79.90400 Br( 1.00) 4 Sym. Ops. (no 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 ) ( 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 inv. 180 deg rotation - cart. axis [0,1,0] 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 ) Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.2500010 0.2591960 0.2538154 ) 2 Cs tau( 2) = ( 0.2500010 0.2591960 0.7614049 ) 3 Cs tau( 3) = ( 0.2500010 0.7560178 0.2538154 ) 4 Cs tau( 4) = ( 0.2500010 0.7560178 0.7614049 ) 5 Cs tau( 5) = ( 0.7499916 0.2536293 0.2538182 ) 6 Cs tau( 6) = ( 0.7499916 0.2536293 0.7614021 ) 7 Cs tau( 7) = ( 0.7499916 0.7615845 0.2538182 ) 8 Cs tau( 8) = ( 0.7499916 0.7615845 0.7614021 ) 9 Pb tau( 9) = ( 0.0000002 0.0000000 0.0000000 ) 10 Pb tau( 10) = ( 0.0000004 0.0000000 0.5076102 ) 11 Pb tau( 11) = ( -0.0098795 0.5076069 0.0000000 ) 12 Pb tau( 12) = ( -0.0098636 0.5076069 0.5076102 ) 13 Pb tau( 13) = ( 0.4999988 0.0000000 0.0000000 ) 14 Pb tau( 14) = ( 0.4999907 0.0000000 0.5076102 ) 15 Pb tau( 15) = ( 0.5098998 0.5076069 0.0000000 ) 16 Pb tau( 16) = ( 0.5099063 0.5076069 0.5076102 ) 17 I tau( 17) = ( 0.0000443 0.0000000 0.2538060 ) 18 I tau( 18) = ( 0.0000443 0.0000000 0.7614144 ) 19 I tau( 19) = ( -0.0131224 0.5076069 0.2538061 ) 20 I tau( 20) = ( -0.0131224 0.5076069 0.7614142 ) 21 I tau( 21) = ( 0.4999481 0.0000000 0.2538059 ) 22 I tau( 22) = ( 0.4999481 0.0000000 0.7614144 ) 23 I tau( 23) = ( 0.5131172 0.5076069 0.2538059 ) 24 I tau( 24) = ( 0.5131172 0.5076069 0.7614144 ) 25 I tau( 25) = ( -0.0063659 0.2542732 0.0000000 ) 26 I tau( 26) = ( -0.0063661 0.2542731 0.5076102 ) 27 I tau( 27) = ( -0.0063659 0.7609407 0.0000000 ) 28 I tau( 28) = ( -0.0063661 0.7609407 0.5076102 ) 29 I tau( 29) = ( 0.5063607 0.2542731 0.0000000 ) 30 I tau( 30) = ( 0.5063607 0.2542731 0.5076102 ) 31 I tau( 31) = ( 0.5063607 0.7609407 0.0000000 ) 32 I tau( 32) = ( 0.5063607 0.7609407 0.5076102 ) 33 I tau( 33) = ( 0.2499986 0.0000000 0.0000000 ) 34 I tau( 34) = ( 0.2499953 0.0000000 0.5076102 ) 35 I tau( 35) = ( 0.2500076 0.5076069 0.0000000 ) 36 I tau( 36) = ( 0.2500120 0.5076069 0.5076102 ) 37 I tau( 37) = ( 0.7499981 0.0000000 0.0000000 ) 38 I tau( 38) = ( 0.7499949 0.0000000 0.5076102 ) 39 Br tau( 39) = ( 0.7500055 0.5076069 0.0000000 ) 40 Br tau( 40) = ( 0.7500120 0.5076069 0.5076102 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.2500010 0.2553117 0.2500102 ) 2 Cs tau( 2) = ( 0.2500010 0.2553117 0.7499898 ) 3 Cs tau( 3) = ( 0.2500010 0.7446883 0.2500102 ) 4 Cs tau( 4) = ( 0.2500010 0.7446883 0.7499898 ) 5 Cs tau( 5) = ( 0.7499916 0.2498285 0.2500130 ) 6 Cs tau( 6) = ( 0.7499916 0.2498285 0.7499870 ) 7 Cs tau( 7) = ( 0.7499916 0.7501715 0.2500130 ) 8 Cs tau( 8) = ( 0.7499916 0.7501715 0.7499870 ) 9 Pb tau( 9) = ( 0.0000002 0.0000000 0.0000000 ) 10 Pb tau( 10) = ( 0.0000004 0.0000000 0.5000000 ) 11 Pb tau( 11) = ( -0.0098795 0.5000000 0.0000000 ) 12 Pb tau( 12) = ( -0.0098636 0.5000000 0.5000000 ) 13 Pb tau( 13) = ( 0.4999988 0.0000000 0.0000000 ) 14 Pb tau( 14) = ( 0.4999907 0.0000000 0.5000000 ) 15 Pb tau( 15) = ( 0.5098998 0.5000000 0.0000000 ) 16 Pb tau( 16) = ( 0.5099063 0.5000000 0.5000000 ) 17 I tau( 17) = ( 0.0000443 0.0000000 0.2500009 ) 18 I tau( 18) = ( 0.0000443 0.0000000 0.7499991 ) 19 I tau( 19) = ( -0.0131224 0.5000000 0.2500010 ) 20 I tau( 20) = ( -0.0131224 0.5000000 0.7499990 ) 21 I tau( 21) = ( 0.4999481 0.0000000 0.2500008 ) 22 I tau( 22) = ( 0.4999481 0.0000000 0.7499992 ) 23 I tau( 23) = ( 0.5131172 0.5000000 0.2500008 ) 24 I tau( 24) = ( 0.5131172 0.5000000 0.7499992 ) 25 I tau( 25) = ( -0.0063659 0.2504627 0.0000000 ) 26 I tau( 26) = ( -0.0063661 0.2504626 0.5000000 ) 27 I tau( 27) = ( -0.0063659 0.7495373 0.0000000 ) 28 I tau( 28) = ( -0.0063661 0.7495374 0.5000000 ) 29 I tau( 29) = ( 0.5063607 0.2504626 0.0000000 ) 30 I tau( 30) = ( 0.5063607 0.2504626 0.5000000 ) 31 I tau( 31) = ( 0.5063607 0.7495374 0.0000000 ) 32 I tau( 32) = ( 0.5063607 0.7495374 0.5000000 ) 33 I tau( 33) = ( 0.2499986 0.0000000 0.0000000 ) 34 I tau( 34) = ( 0.2499953 0.0000000 0.5000000 ) 35 I tau( 35) = ( 0.2500076 0.5000000 0.0000000 ) 36 I tau( 36) = ( 0.2500120 0.5000000 0.5000000 ) 37 I tau( 37) = ( 0.7499981 0.0000000 0.0000000 ) 38 I tau( 38) = ( 0.7499949 0.0000000 0.5000000 ) 39 Br tau( 39) = ( 0.7500055 0.5000000 0.0000000 ) 40 Br tau( 40) = ( 0.7500120 0.5000000 0.5000000 ) number of k points= 27 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2462520), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.4925039), wk = 0.0312500 k( 4) = ( 0.0000000 0.2462535 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2462535 0.2462520), wk = 0.1250000 k( 6) = ( 0.0000000 0.2462535 -0.4925039), wk = 0.0625000 k( 7) = ( 0.0000000 -0.4925071 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.4925071 0.2462520), wk = 0.0625000 k( 9) = ( 0.0000000 -0.4925071 -0.4925039), wk = 0.0312500 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.0000000 0.2462520), wk = 0.1250000 k( 12) = ( 0.2500000 0.0000000 -0.4925039), wk = 0.0625000 k( 13) = ( 0.2500000 0.2462535 0.0000000), wk = 0.1250000 k( 14) = ( 0.2500000 0.2462535 0.2462520), wk = 0.2500000 k( 15) = ( 0.2500000 0.2462535 -0.4925039), wk = 0.1250000 k( 16) = ( 0.2500000 -0.4925071 0.0000000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.4925071 0.2462520), wk = 0.1250000 k( 18) = ( 0.2500000 -0.4925071 -0.4925039), wk = 0.0625000 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0000000 0.2462520), wk = 0.0625000 k( 21) = ( -0.5000000 0.0000000 -0.4925039), wk = 0.0312500 k( 22) = ( -0.5000000 0.2462535 0.0000000), wk = 0.0625000 k( 23) = ( -0.5000000 0.2462535 0.2462520), wk = 0.1250000 k( 24) = ( -0.5000000 0.2462535 -0.4925039), wk = 0.0625000 k( 25) = ( -0.5000000 -0.4925071 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.4925071 0.2462520), wk = 0.0625000 k( 27) = ( -0.5000000 -0.4925071 -0.4925039), 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 = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0625000 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.1250000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0625000 k( 21) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0625000 k( 23) = ( -0.5000000 0.2500000 0.2500000), wk = 0.1250000 k( 24) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 Dense grid: 1313207 G-vectors FFT dimensions: ( 135, 144, 144) Smooth grid: 464175 G-vectors FFT dimensions: ( 96, 100, 100) Dynamical RAM for wfc: 14.16 MB Dynamical RAM for wfc (w. buffer): 396.58 MB Dynamical RAM for str. fact: 4.45 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 28.33 MB Dynamical RAM for qrad: 2.30 MB Dynamical RAM for rho,v,vnew: 6.90 MB Dynamical RAM for rhoin: 2.30 MB Dynamical RAM for rho*nmix: 17.81 MB Dynamical RAM for G-vectors: 4.37 MB Dynamical RAM for h,s,v(r/c): 15.19 MB Dynamical RAM for : 2.53 MB Dynamical RAM for psi: 28.33 MB Dynamical RAM for hpsi: 28.33 MB Dynamical RAM for wfcinit/wfcrot: 72.33 MB Estimated static dynamical RAM per process > 456.73 MB Estimated max dynamical RAM per process > 548.91 MB Estimated total dynamical RAM > 9.65 GB Check: negative core charge= -0.000001 Initial potential from superposition of free atoms starting charge 207.6411, renormalised to 288.0000 negative rho (up, down): 3.535E-05 0.000E+00 Starting wfcs are 640 randomized atomic wfcs [come:1559215] 35 more processes have sent help message help-mpi-btl-openib.txt / no device params found [come:1559215] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages [come:1559215] 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 718.8 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 612 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 109898 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 11.0 negative rho (up, down): 2.103E-05 0.000E+00 total cpu time spent up to now is 3229.3 secs total energy = -742.14280921 Ry estimated scf accuracy < 3404.09037164 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 613 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 109387 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 8.5 total cpu time spent up to now is 5953.1 secs total energy = -1521.92169626 Ry estimated scf accuracy < 931.04038097 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 616 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 109376 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 7800.4 secs total energy = -1752.62213761 Ry estimated scf accuracy < 232.37600675 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 617 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 109361 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 8637.4 secs total energy = -1773.14014794 Ry estimated scf accuracy < 44.44547257 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 618 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 109345 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 9283.5 secs total energy = -1775.26357539 Ry estimated scf accuracy < 7.81865171 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 618 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 109338 MiB available memory on the node where the printing process lives ------------------ ethr = 2.71E-03, avg # of iterations = 1.8 total cpu time spent up to now is 9989.3 secs total energy = -1772.13521024 Ry estimated scf accuracy < 6.21323320 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 619 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 109316 MiB available memory on the node where the printing process lives ------------------ ethr = 2.16E-03, avg # of iterations = 5.0 total cpu time spent up to now is 10847.4 secs total energy = -1772.44677625 Ry estimated scf accuracy < 1.35644569 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 620 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 109197 MiB available memory on the node where the printing process lives ------------------ ethr = 4.71E-04, avg # of iterations = 9.6 total cpu time spent up to now is 11731.8 secs total energy = -1772.37800267 Ry estimated scf accuracy < 0.43491992 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 621 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 108663 MiB available memory on the node where the printing process lives ------------------ ethr = 1.51E-04, avg # of iterations = 6.8 total cpu time spent up to now is 12580.8 secs total energy = -1772.38657518 Ry estimated scf accuracy < 0.08230456 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 622 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 105202 MiB available memory on the node where the printing process lives ------------------ ethr = 2.86E-05, avg # of iterations = 9.7 total cpu time spent up to now is 13558.0 secs total energy = -1772.38441412 Ry estimated scf accuracy < 0.02447841 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 623 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 108495 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged ethr = 8.50E-06, avg # of iterations = 6.9 total cpu time spent up to now is 14438.9 secs total energy = -1772.38451044 Ry estimated scf accuracy < 0.00650937 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 623 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 108522 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.26E-06, avg # of iterations = 12.4 total cpu time spent up to now is 15393.0 secs total energy = -1772.38440409 Ry estimated scf accuracy < 0.00193231 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 623 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 108494 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.71E-07, avg # of iterations = 3.5 total cpu time spent up to now is 16131.8 secs total energy = -1772.38409568 Ry estimated scf accuracy < 0.00075444 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 623 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 108518 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged ethr = 2.62E-07, avg # of iterations = 6.4 total cpu time spent up to now is 16920.6 secs total energy = -1772.38424867 Ry estimated scf accuracy < 0.00001377 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 623 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 108585 MiB available memory on the node where the printing process lives ------------------ ethr = 4.78E-09, avg # of iterations = 4.0 total cpu time spent up to now is 17801.0 secs total energy = -1772.38425462 Ry estimated scf accuracy < 0.00000191 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 623 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 108656 MiB available memory on the node where the printing process lives ------------------ ethr = 6.62E-10, avg # of iterations = 3.1 total cpu time spent up to now is 18571.7 secs total energy = -1772.38425501 Ry estimated scf accuracy < 0.00000033 Ry iteration # 17 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 623 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 108646 MiB available memory on the node where the printing process lives ------------------ ethr = 1.16E-10, avg # of iterations = 2.1 total cpu time spent up to now is 19326.0 secs total energy = -1772.38425507 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 40.00 Ry beta= 0.40 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 623 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 108655 MiB available memory on the node where the printing process lives ------------------ ethr = 1.92E-11, avg # of iterations = 4.0 total cpu time spent up to now is 20144.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 57963 PWs) bands (ev): -14.8609 -14.8569 -14.8538 -14.8518 -14.8446 -14.8442 -14.8342 -14.8313 -14.8119 -14.8095 -14.8053 -14.8047 -14.8011 -14.8011 -14.8006 -14.8006 -14.7993 -14.7989 -14.7988 -14.7984 -14.7983 -14.7965 -14.7963 -14.7962 -14.7960 -14.7958 -14.7954 -14.7912 -14.7552 -14.7551 -14.7546 -14.7546 -14.7511 -14.7509 -14.7504 -14.7502 -14.7483 -14.7478 -14.7476 -14.7471 -12.0457 -12.0380 -10.3639 -10.1824 -10.1555 -10.0895 -9.9348 -9.9347 -9.9039 -9.9031 -9.8959 -9.8919 -9.8731 -9.8689 -9.8683 -9.8664 -9.8471 -9.8438 -9.8435 -9.6649 -9.6365 -9.6307 -9.6272 -9.6102 -6.6798 -6.1226 -6.1217 -6.1199 -5.5922 -5.5801 -5.5717 -5.0212 -1.7520 -1.6961 -1.6942 -1.6417 -1.6271 -1.5759 -1.5743 -1.5640 -1.5621 -1.5060 -1.4178 -1.4175 -0.4756 -0.4662 -0.4512 -0.3952 -0.3949 -0.3691 -0.1911 -0.1728 -0.1572 0.0166 0.0874 0.0998 0.1353 0.1377 0.1418 0.1437 0.1946 0.2705 0.2714 0.2716 0.2923 0.2923 0.2923 0.2948 0.3019 0.3026 0.3248 0.3357 0.3414 0.3698 0.3885 0.3903 0.4602 0.4637 0.4887 0.4895 0.4979 0.5056 0.5206 0.5467 0.5479 0.5490 0.5679 0.5810 0.5988 0.6244 0.6286 0.8997 0.9207 0.9385 0.9396 1.0318 1.0367 1.0394 1.0485 1.0988 1.3776 1.3809 1.4061 1.8428 3.2757 3.2769 3.3291 3.7060 3.7079 3.7111 3.7115 3.7735 3.7755 4.0492 4.0509 4.1264 4.9389 5.8521 5.9729 6.0553 6.3501 6.3505 6.4479 6.4679 6.4746 6.4811 6.4962 6.5119 6.5171 6.5399 6.6552 6.6744 6.8394 6.8421 6.8634 6.9096 6.9403 6.9477 7.0018 7.0037 7.0258 7.0364 7.0433 7.0473 7.0534 7.0664 7.0705 7.1185 7.1193 7.1232 7.1445 7.1590 7.2287 7.3993 7.4009 7.4351 7.5605 7.5730 7.5743 7.5806 7.6285 7.6341 7.6414 7.6944 7.7356 7.7375 7.8275 7.8344 7.8664 7.8734 7.8828 7.8893 7.9406 7.9970 7.9997 8.0098 8.0289 8.0358 8.0858 8.1107 8.1383 8.1542 8.1839 8.1929 8.2014 8.2052 8.2066 8.2333 8.3049 8.3304 8.3708 8.3880 8.3888 8.4273 8.5022 8.5042 8.5062 8.8360 8.8781 8.9140 8.9367 8.9462 9.0453 9.0689 9.1309 9.1501 9.3328 9.4438 9.4532 9.4671 9.4812 9.4853 9.4960 9.5001 9.5531 10.0189 10.0199 10.1065 10.1083 10.1170 10.1269 10.1450 10.1550 10.2510 10.4555 10.4610 10.4890 10.5083 10.5355 10.5458 10.5461 10.5712 10.6202 10.6271 10.6621 10.6660 10.7008 10.8341 10.8496 10.9076 10.9299 10.9790 11.0281 11.1315 11.2682 11.2719 11.3526 11.3591 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 0.2463 ( 58056 PWs) bands (ev): -14.8600 -14.8572 -14.8523 -14.8511 -14.8457 -14.8456 -14.8339 -14.8319 -14.8112 -14.8096 -14.8038 -14.8037 -14.8011 -14.8010 -14.8007 -14.8006 -14.7993 -14.7989 -14.7988 -14.7988 -14.7984 -14.7970 -14.7965 -14.7963 -14.7960 -14.7960 -14.7958 -14.7925 -14.7551 -14.7551 -14.7547 -14.7547 -14.7511 -14.7509 -14.7504 -14.7502 -14.7483 -14.7478 -14.7476 -14.7472 -12.0447 -12.0393 -10.3428 -10.2033 -10.1620 -10.0731 -10.0158 -9.9560 -9.9254 -9.9034 -9.9008 -9.8796 -9.8725 -9.8695 -9.8680 -9.8667 -9.8115 -9.7861 -9.7709 -9.6784 -9.6465 -9.6399 -9.6364 -9.6279 -6.6072 -6.2155 -6.0561 -6.0530 -5.6849 -5.6746 -5.5069 -5.1230 -1.7370 -1.6780 -1.6590 -1.6116 -1.5933 -1.5430 -1.5256 -1.4575 -1.4413 -1.3441 -1.3315 -1.1834 -0.4567 -0.4564 -0.4211 -0.3993 -0.3671 -0.3303 -0.3223 -0.2246 -0.2168 -0.1446 -0.1350 -0.0625 -0.0393 0.0183 0.1036 0.1151 0.1398 0.1461 0.2705 0.2783 0.2987 0.3137 0.3202 0.3206 0.3386 0.3410 0.3548 0.3595 0.3677 0.3720 0.4651 0.4683 0.4775 0.4796 0.4937 0.5108 0.5109 0.5134 0.5273 0.5309 0.5418 0.5669 0.5785 0.5801 0.5835 0.6081 0.6138 0.7406 0.8539 0.9173 0.9555 0.9624 0.9698 1.0179 1.0329 1.0383 1.1725 1.1902 1.4200 1.6245 3.3479 3.4009 3.6509 3.7155 3.7679 3.8307 3.9319 4.0074 4.0803 4.2735 4.2761 4.5766 5.0754 5.9552 5.9632 6.0776 6.1131 6.1446 6.3991 6.4136 6.4258 6.5278 6.5308 6.5405 6.5410 6.5618 6.6104 6.6721 6.6808 6.6858 6.6904 6.8169 6.8281 6.8479 6.8762 6.9038 6.9095 6.9120 6.9266 6.9393 6.9412 7.0059 7.0302 7.0563 7.0687 7.1241 7.1383 7.1921 7.1998 7.2480 7.3057 7.3802 7.3862 7.3988 7.4205 7.4961 7.5940 7.6138 7.6380 7.6443 7.6453 7.6915 7.7124 7.7428 7.7433 7.7989 7.8475 7.8566 7.9190 7.9350 7.9535 7.9677 7.9905 7.9998 8.0895 8.0978 8.1979 8.2254 8.2483 8.2638 8.3104 8.3311 8.3322 8.3849 8.4575 8.4958 8.5333 8.6160 8.6452 8.6503 8.6512 8.6638 8.8586 8.8749 8.9811 9.0079 9.0271 9.0548 9.1366 9.1389 9.1460 9.2139 9.2429 9.3506 9.3689 9.3893 9.4071 9.4347 9.4534 9.4891 9.5999 9.6275 9.7400 10.1305 10.1391 10.1826 10.1965 10.2430 10.2557 10.2618 10.2663 10.3035 10.3465 10.3642 10.3842 10.4033 10.4145 10.4644 10.5021 10.5642 10.6269 10.7362 10.8287 10.9013 10.9013 10.9698 11.1231 11.1231 11.2504 11.3364 11.3706 11.4166 11.4284 11.4861 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 0.0000-0.4925 ( 58036 PWs) bands (ev): -14.8583 -14.8582 -14.8489 -14.8488 -14.8488 -14.8487 -14.8332 -14.8331 -14.8103 -14.8101 -14.8009 -14.8009 -14.8008 -14.8008 -14.8007 -14.8006 -14.8006 -14.8005 -14.7991 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3.5655 3.5657 3.8946 3.8948 3.9607 3.9609 5.0759 5.0759 5.3931 5.3932 5.3945 5.3945 5.4505 5.4507 5.6962 5.6962 6.2448 6.2449 6.3102 6.3105 6.4366 6.4367 6.6247 6.6248 6.6495 6.6496 6.6566 6.6569 6.7297 6.7298 6.7885 6.7886 6.8093 6.8094 6.8167 6.8167 6.8241 6.8241 6.9178 6.9179 7.0767 7.0767 7.0852 7.0853 7.1190 7.1191 7.1622 7.1623 7.2875 7.2877 7.3457 7.3457 7.3474 7.3475 7.4277 7.4277 7.4681 7.4682 7.7469 7.7472 7.7688 7.7689 7.7758 7.7758 7.8218 7.8221 7.8721 7.8722 7.8739 7.8741 7.9641 7.9642 8.1944 8.1944 8.2139 8.2139 8.2930 8.2930 8.3530 8.3530 8.6603 8.6606 8.7411 8.7413 8.7657 8.7659 8.8323 8.8325 8.8399 8.8402 8.8832 8.8835 8.9742 8.9742 9.1375 9.1375 9.1475 9.1476 9.2001 9.2002 9.2113 9.2113 9.3085 9.3089 9.3328 9.3329 9.4321 9.4321 9.7852 9.7853 9.8013 9.8014 9.8704 9.8704 10.0951 10.0951 10.1345 10.1346 10.3282 10.3285 10.3317 10.3318 10.3675 10.3675 10.5850 10.5851 10.6970 10.6971 10.7117 10.7119 10.8343 10.8345 10.8650 10.8653 11.0285 11.0287 11.0852 11.0854 11.2171 11.2173 11.6536 11.6539 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 0.2463 0.0000 ( 58056 PWs) bands (ev): -14.8609 -14.8568 -14.8536 -14.8515 -14.8443 -14.8439 -14.8339 -14.8312 -14.8120 -14.8097 -14.8056 -14.8050 -14.8011 -14.8011 -14.8006 -14.8006 -14.7993 -14.7989 -14.7988 -14.7988 -14.7983 -14.7965 -14.7964 -14.7963 -14.7960 -14.7958 -14.7955 -14.7912 -14.7552 -14.7552 -14.7546 -14.7546 -14.7511 -14.7509 -14.7504 -14.7502 -14.7483 -14.7478 -14.7476 -14.7471 -12.0459 -12.0380 -10.3523 -10.1623 -10.1467 -10.1324 -10.0135 -9.9370 -9.9254 -9.9046 -9.9012 -9.8958 -9.8919 -9.8771 -9.8472 -9.8435 -9.8159 -9.7901 -9.7706 -9.6650 -9.6552 -9.6522 -9.6464 -9.6103 -6.6077 -6.2140 -6.0575 -6.0558 -5.6843 -5.6633 -5.5169 -5.1214 -1.7395 -1.6802 -1.6452 -1.6262 -1.5948 -1.5454 -1.5275 -1.4558 -1.4405 -1.3427 -1.3275 -1.1810 -0.4681 -0.4415 -0.4188 -0.3993 -0.3629 -0.3457 -0.3306 -0.2135 -0.2077 -0.1702 -0.1326 -0.0454 -0.0393 0.0825 0.0988 0.1151 0.1305 0.1574 0.1756 0.2902 0.2913 0.2984 0.3136 0.3331 0.3414 0.3465 0.3536 0.3549 0.3644 0.3980 0.4780 0.4830 0.4836 0.4867 0.5050 0.5078 0.5085 0.5208 0.5248 0.5308 0.5392 0.5536 0.5571 0.5655 0.5914 0.6095 0.6131 0.7450 0.8908 0.9206 0.9384 0.9626 0.9670 0.9696 0.9734 1.0987 1.1921 1.2305 1.3724 1.6394 3.3487 3.4018 3.6532 3.7171 3.7669 3.8296 3.9305 4.0097 4.0804 4.2715 4.2748 4.5744 5.0758 5.9548 5.9609 6.0746 6.1217 6.1441 6.4040 6.4139 6.4243 6.4907 6.5107 6.5188 6.5673 6.5731 6.6029 6.6741 6.6817 6.6858 6.6906 6.8071 6.8578 6.8610 6.8975 6.9042 6.9080 6.9138 6.9470 6.9584 6.9626 6.9808 7.0305 7.0668 7.0690 7.0775 7.1409 7.1792 7.1956 7.2552 7.3128 7.3741 7.3864 7.3958 7.4056 7.4916 7.6032 7.6089 7.6350 7.6389 7.6677 7.6855 7.7150 7.7277 7.7482 7.8063 7.8432 7.8577 7.9360 7.9435 7.9553 7.9720 7.9877 8.0121 8.0971 8.1012 8.1503 8.1813 8.2662 8.2934 8.3151 8.3247 8.3473 8.4111 8.4526 8.4671 8.4860 8.6056 8.6287 8.6695 8.6784 8.6911 8.8704 8.8751 8.9649 8.9732 9.0224 9.0250 9.0986 9.1769 9.1948 9.2492 9.2629 9.3463 9.3539 9.3871 9.4024 9.4375 9.4468 9.5289 9.5673 9.6142 9.7118 10.1425 10.1624 10.1754 10.1785 10.2361 10.2511 10.2574 10.2655 10.3136 10.3335 10.3743 10.3857 10.3878 10.4126 10.4753 10.5145 10.5227 10.6599 10.8054 10.8388 10.9047 10.9064 10.9133 11.0948 11.1259 11.2682 11.3231 11.3667 11.4283 11.4311 11.4339 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2463 0.2463 ( 58040 PWs) bands (ev): -14.8599 -14.8571 -14.8521 -14.8508 -14.8454 -14.8453 -14.8337 -14.8318 -14.8113 -14.8098 -14.8041 -14.8040 -14.8011 -14.8010 -14.8007 -14.8006 -14.7993 -14.7992 -14.7989 -14.7988 -14.7984 -14.7972 -14.7965 -14.7963 -14.7961 -14.7960 -14.7958 -14.7925 -14.7551 -14.7551 -14.7547 -14.7547 -14.7511 -14.7509 -14.7504 -14.7502 -14.7483 -14.7478 -14.7476 -14.7472 -12.0448 -12.0391 -10.3314 -10.1935 -10.1428 -10.1160 -10.0036 -10.0009 -9.9993 -9.9200 -9.9042 -9.9019 -9.8439 -9.8365 -9.8165 -9.8065 -9.7945 -9.7890 -9.7507 -9.6804 -9.6636 -9.6587 -9.6523 -9.6303 -6.5365 -6.1498 -6.1478 -5.9893 -5.7762 -5.6117 -5.5989 -5.2205 -1.7241 -1.6441 -1.6298 -1.5464 -1.4955 -1.3888 -1.3645 -1.3641 -1.3515 -1.2710 -1.2089 -1.2074 -0.4539 -0.4340 -0.4109 -0.3771 -0.3614 -0.3468 -0.3289 -0.3089 -0.2471 -0.2389 -0.1630 -0.1609 -0.0836 -0.0687 0.0180 0.0180 0.0289 0.1683 0.1703 0.1736 0.2227 0.2615 0.2769 0.3230 0.3459 0.3542 0.3709 0.3755 0.3916 0.3944 0.4100 0.4751 0.4753 0.4985 0.5022 0.5151 0.5170 0.5247 0.5580 0.5680 0.5732 0.5858 0.5871 0.5996 0.6149 0.6243 0.6419 0.7671 0.7729 0.8478 0.9006 0.9322 0.9329 0.9511 0.9685 0.9796 1.0266 1.1460 1.2380 1.4165 3.4705 3.7737 3.7741 3.9418 4.0191 4.0321 4.2226 4.2250 4.2982 4.3432 4.5343 4.5370 5.2003 6.0217 6.0220 6.0429 6.1386 6.1466 6.1592 6.2241 6.2773 6.4317 6.5146 6.5207 6.5345 6.5401 6.5793 6.6023 6.6036 6.6253 6.6318 6.6829 6.6916 6.7031 6.7782 6.7788 6.8259 6.8732 6.8736 6.8958 6.9556 6.9701 6.9909 7.0178 7.0481 7.0968 7.0977 7.1217 7.1318 7.2866 7.2878 7.2989 7.3319 7.3459 7.4383 7.4443 7.4631 7.4913 7.5729 7.6041 7.6068 7.6401 7.6405 7.6808 7.6919 7.7066 7.7468 7.8033 7.8701 7.9296 7.9517 7.9586 7.9640 8.0972 8.1209 8.1487 8.2745 8.2933 8.3370 8.3475 8.3834 8.4222 8.4268 8.4376 8.5146 8.5923 8.6922 8.7050 8.7080 8.7810 8.8374 8.8543 8.9463 8.9480 8.9801 8.9835 9.1079 9.1120 9.1414 9.1539 9.1581 9.2397 9.2908 9.2990 9.3414 9.4787 9.4880 9.5074 9.5275 9.5656 9.5906 9.6320 9.6330 9.6608 9.7666 9.8173 10.0680 10.0934 10.0991 10.1378 10.1548 10.2637 10.2719 10.3761 10.4127 10.4214 10.4238 10.4968 10.5642 10.6195 10.6677 10.6946 10.8300 10.9999 11.0151 11.0621 11.0700 11.2144 11.2426 11.2854 11.4155 11.4844 11.5135 11.5375 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 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6.3710 6.4699 6.4701 6.5924 6.5926 6.6089 6.6090 6.6346 6.6347 6.8132 6.8134 6.8186 6.8187 6.9167 6.9167 6.9473 6.9473 6.9959 6.9960 7.0113 7.0116 7.1215 7.1216 7.1979 7.1979 7.2276 7.2277 7.3150 7.3151 7.3294 7.3295 7.4184 7.4184 7.5212 7.5213 7.6149 7.6150 7.6265 7.6265 7.6901 7.6903 7.7004 7.7005 7.7887 7.7889 7.9232 7.9233 8.1554 8.1554 8.2042 8.2042 8.3841 8.3841 8.4791 8.4791 8.4812 8.4813 8.6226 8.6228 8.6582 8.6582 8.7372 8.7375 8.7796 8.7797 8.9256 8.9257 8.9806 8.9807 9.0235 9.0238 9.1290 9.1292 9.1680 9.1681 9.2579 9.2579 9.2730 9.2732 9.3819 9.3819 9.3984 9.3984 9.4805 9.4806 9.7277 9.7278 9.7619 9.7620 9.8187 9.8187 9.8920 9.8920 9.9262 9.9262 10.0073 10.0073 10.1032 10.1033 10.2678 10.2681 10.5213 10.5214 10.5322 10.5323 10.8625 10.8626 10.9798 10.9798 11.0934 11.0934 11.3004 11.3004 11.3513 11.3513 11.3563 11.3564 11.5914 11.5914 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 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0.7587 0.7593 0.7704 0.7915 0.7964 0.8291 0.8801 0.9209 1.0189 1.0276 1.0987 1.1279 1.3662 1.5450 3.4922 3.5264 3.5543 3.5796 3.8744 3.9165 3.9465 3.9747 5.0374 5.1161 5.3529 5.3860 5.3991 5.4357 5.4387 5.4558 5.6763 5.7149 6.2143 6.2769 6.2920 6.3024 6.4257 6.4515 6.5060 6.6146 6.6256 6.6690 6.7114 6.7161 6.7208 6.7378 6.7734 6.7769 6.7936 6.7945 6.8243 6.8547 6.8562 6.8597 6.9406 7.0100 7.0558 7.0702 7.0713 7.0768 7.0829 7.1210 7.1728 7.2256 7.2723 7.2810 7.2926 7.3087 7.3350 7.3514 7.3572 7.3608 7.5172 7.5923 7.6934 7.7420 7.7427 7.7735 7.8109 7.8146 7.8159 7.8179 7.8587 7.8632 7.8827 7.8933 7.9617 7.9834 8.1517 8.1551 8.2678 8.2767 8.2790 8.2816 8.3299 8.3358 8.6486 8.6813 8.6909 8.7413 8.7706 8.8103 8.8121 8.8129 8.8376 8.8551 8.8759 8.8976 8.9185 9.0705 9.0910 9.0961 9.1348 9.1524 9.1736 9.1801 9.2205 9.2757 9.2785 9.3043 9.3251 9.3588 9.4107 9.5596 9.7468 9.7868 9.7990 9.8073 9.8427 9.9395 10.0113 10.0810 10.1304 10.1425 10.2122 10.2423 10.2870 10.3800 10.4571 10.5167 10.5187 10.5615 10.6418 10.7061 10.7557 10.7954 10.8035 10.8847 10.9276 10.9567 10.9609 10.9946 11.0298 11.0944 11.1052 11.2930 11.6352 11.6816 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4925 0.2463 ( 58018 PWs) bands (ev): -14.8599 -14.8570 -14.8519 -14.8504 -14.8451 -14.8451 -14.8335 -14.8317 -14.8114 -14.8100 -14.8044 -14.8043 -14.8011 -14.8010 -14.8007 -14.8006 -14.7997 -14.7993 -14.7989 -14.7988 -14.7984 -14.7973 -14.7965 -14.7963 -14.7963 -14.7959 -14.7958 -14.7925 -14.7551 -14.7551 -14.7547 -14.7547 -14.7511 -14.7509 -14.7504 -14.7502 -14.7483 -14.7478 -14.7476 -14.7472 -12.0448 -12.0391 -10.3169 -10.1813 -10.1535 -10.0980 -10.0732 -10.0330 -9.9783 -9.9576 -9.9043 -9.9021 -9.8352 -9.8206 -9.8027 -9.7936 -9.7293 -9.7278 -9.7248 -9.7056 -9.7019 -9.6917 -9.6742 -9.6309 -6.3752 -6.3294 -5.9979 -5.9528 -5.8622 -5.7532 -5.4808 -5.3844 -1.7046 -1.6521 -1.6195 -1.5745 -1.4228 -1.4078 -1.2827 -1.2566 -0.8718 -0.8579 -0.8114 -0.8018 -0.7372 -0.7164 -0.6298 -0.6129 -0.4493 -0.3860 -0.3649 -0.3428 -0.3341 -0.3175 -0.2401 -0.2313 -0.2306 -0.2251 -0.0814 -0.0244 0.0340 0.0435 0.1336 0.2215 0.2263 0.2449 0.2644 0.2649 0.3269 0.3293 0.3643 0.3852 0.3918 0.4245 0.4298 0.4369 0.4384 0.4757 0.4876 0.5083 0.5168 0.5557 0.5624 0.5910 0.6210 0.6343 0.6499 0.6779 0.7003 0.7071 0.7499 0.7615 0.7732 0.7806 0.7806 0.8329 0.8502 0.8541 0.8790 0.8867 1.0257 1.1147 1.1340 1.3330 3.6173 3.6413 3.9004 3.9164 4.0900 4.1167 4.4142 4.4482 5.0759 5.1545 5.2981 5.3795 5.4183 5.4303 5.5130 5.5408 5.6395 5.6940 6.2164 6.2240 6.2265 6.2466 6.3305 6.3350 6.3810 6.4187 6.4515 6.4850 6.5252 6.6088 6.6143 6.6312 6.6498 6.6522 6.7532 6.8109 6.8221 6.8735 6.9046 6.9448 6.9793 6.9823 6.9883 6.9902 6.9930 7.0434 7.0768 7.1745 7.1905 7.1977 7.2107 7.2506 7.2523 7.2988 7.3237 7.3366 7.3536 7.5001 7.5069 7.5188 7.5906 7.6227 7.6362 7.6647 7.6809 7.6823 7.6950 7.7194 7.7776 7.7907 7.8571 7.9790 8.1360 8.1787 8.2109 8.2113 8.3490 8.3954 8.4428 8.4713 8.5103 8.5256 8.6046 8.6069 8.6679 8.6950 8.7016 8.7243 8.7546 8.7617 8.9448 8.9487 8.9918 9.0081 9.0421 9.0483 9.0945 9.1234 9.1274 9.1840 9.1987 9.2158 9.3212 9.3248 9.3508 9.3710 9.3771 9.4298 9.4623 9.5846 9.6346 9.7434 9.7648 9.7841 9.7883 9.8622 9.8882 9.8914 9.9311 9.9389 9.9444 9.9921 10.1298 10.1315 10.1631 10.3706 10.4712 10.4949 10.5603 10.5615 10.8093 10.9079 10.9852 11.0376 11.0686 11.0754 11.2513 11.3089 11.3382 11.3481 11.3692 11.4327 11.5284 11.5466 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 = 0.0000-0.4925-0.4925 ( 58140 PWs) bands (ev): -14.8582 -14.8581 -14.8484 -14.8483 -14.8482 -14.8481 -14.8328 -14.8327 -14.8105 -14.8104 -14.8015 -14.8013 -14.8011 -14.8010 -14.8009 -14.8009 -14.8008 -14.8008 -14.7991 -14.7990 -14.7986 -14.7985 -14.7965 -14.7963 -14.7960 -14.7958 -14.7951 -14.7949 -14.7550 -14.7549 -14.7548 -14.7548 -14.7511 -14.7509 -14.7504 -14.7502 -14.7481 -14.7480 -14.7475 -14.7473 -12.0421 -12.0420 -10.2591 -10.2589 -10.1054 -10.1052 -10.0497 -10.0496 -10.0259 -10.0257 -9.9033 -9.9030 -9.7658 -9.7657 -9.7614 -9.7612 -9.7431 -9.7429 -9.7394 -9.7393 -9.6875 -9.6871 -9.6785 -9.6784 -6.1977 -6.1976 -6.1526 -6.1525 -5.6863 -5.6861 -5.5838 -5.5836 -1.6636 -1.6633 -1.6147 -1.6145 -0.9577 -0.9576 -0.9497 -0.9496 -0.7702 -0.7702 -0.7633 -0.7632 -0.7314 -0.7314 -0.7295 -0.7295 -0.6082 -0.6082 -0.6053 -0.6053 -0.3536 -0.3535 -0.3245 -0.3244 -0.2011 -0.2009 -0.1899 -0.1899 0.0632 0.0633 0.0871 0.0872 0.1137 0.1138 0.1153 0.1153 0.3979 0.3980 0.3992 0.3993 0.4188 0.4188 0.4191 0.4193 0.4295 0.4297 0.4823 0.4824 0.5939 0.5941 0.6063 0.6065 0.6337 0.6338 0.6758 0.6760 0.7435 0.7437 0.7547 0.7548 0.7634 0.7636 0.7731 0.7732 0.8468 0.8470 0.8618 0.8618 0.9033 0.9035 1.1725 1.1728 3.7703 3.7705 3.7783 3.7785 5.1786 5.1788 5.2056 5.2056 5.2308 5.2308 5.2583 5.2585 5.4909 5.4909 5.5013 5.5014 5.5111 5.5113 5.5399 5.5399 5.8921 5.8922 5.9163 5.9164 6.4085 6.4085 6.4630 6.4630 6.5763 6.5765 6.5800 6.5801 6.5997 6.5999 6.6889 6.6891 6.7025 6.7027 6.9120 6.9121 6.9214 6.9214 6.9377 6.9377 7.1422 7.1422 7.1483 7.1483 7.1777 7.1777 7.2481 7.2481 7.2633 7.2633 7.4078 7.4078 7.4732 7.4733 7.4749 7.4749 7.4880 7.4881 7.5043 7.5045 7.5467 7.5469 7.5611 7.5612 7.9576 7.9576 7.9982 7.9983 8.3620 8.3620 8.4393 8.4393 8.4583 8.4585 8.5036 8.5036 8.5295 8.5296 8.5664 8.5665 8.5997 8.5997 8.6103 8.6103 8.8260 8.8260 8.8748 8.8749 9.0072 9.0072 9.0124 9.0124 9.2057 9.2057 9.2243 9.2243 9.3997 9.3997 9.4450 9.4452 9.5247 9.5249 9.5482 9.5483 9.5652 9.5653 9.5833 9.5833 9.5889 9.5889 9.5905 9.5906 9.6599 9.6600 9.7482 9.7483 9.8736 9.8737 10.0267 10.0268 10.2400 10.2401 10.2444 10.2445 10.7625 10.7626 10.7789 10.7789 11.0495 11.0496 11.0931 11.0932 11.5195 11.5198 11.6499 11.6502 11.6739 11.6743 11.7290 11.7298 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 0.0000 0.0000 ( 57976 PWs) bands (ev): -14.8595 -14.8552 -14.8538 -14.8515 -14.8447 -14.8441 -14.8359 -14.8331 -14.8099 -14.8074 -14.8054 -14.8045 -14.8011 -14.8011 -14.8006 -14.8006 -14.7993 -14.7993 -14.7989 -14.7988 -14.7984 -14.7983 -14.7964 -14.7963 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4.3279 4.3519 4.6592 5.0816 5.9588 5.9813 6.0117 6.0873 6.1779 6.3841 6.4230 6.4251 6.5049 6.5170 6.5304 6.5614 6.5962 6.6672 6.6778 6.7052 6.7400 6.7434 6.8800 6.8840 6.8865 6.9052 6.9060 6.9158 6.9201 6.9337 6.9934 7.0152 7.0280 7.0391 7.0581 7.0714 7.0813 7.0910 7.1374 7.1415 7.2584 7.3226 7.3578 7.3619 7.3667 7.3776 7.4154 7.5477 7.6173 7.6302 7.6446 7.6457 7.6764 7.7155 7.7201 7.7298 7.7380 7.8292 7.8340 7.8640 7.8772 7.9215 7.9451 7.9955 8.0607 8.0783 8.0805 8.1682 8.1845 8.2488 8.2544 8.3327 8.3694 8.3828 8.4074 8.4174 8.4501 8.5829 8.6529 8.6729 8.7050 8.7351 8.7397 8.8789 8.8997 8.9536 8.9703 8.9870 9.0110 9.0667 9.0827 9.1117 9.1220 9.3614 9.4230 9.4344 9.4400 9.4506 9.4753 9.4855 9.5874 9.5955 9.6056 9.7217 10.1062 10.1080 10.1782 10.2115 10.2158 10.2677 10.2868 10.3105 10.3272 10.3642 10.4253 10.4270 10.4354 10.4802 10.4807 10.4881 10.5554 10.5895 10.7009 10.7033 10.7661 10.7685 11.0083 11.0562 11.0798 11.1568 11.1586 11.4296 11.4298 11.4429 11.5110 occupation numbers 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9.6986 9.7067 9.7658 9.8698 10.0706 10.0738 10.1182 10.1531 10.1685 10.2398 10.2467 10.3530 10.3707 10.3774 10.4023 10.4348 10.6276 10.6375 10.7132 10.8014 10.8567 10.9567 10.9619 11.0466 11.0603 11.2693 11.2906 11.2908 11.3366 11.3867 11.4144 11.5974 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 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8.1501 8.1501 8.2115 8.2115 8.3453 8.3454 8.3843 8.3844 8.5473 8.5473 8.6196 8.6197 8.6600 8.6602 8.7262 8.7265 8.8024 8.8025 8.9624 8.9626 8.9627 8.9628 9.0280 9.0282 9.1270 9.1271 9.1405 9.1407 9.1606 9.1607 9.3016 9.3016 9.3713 9.3714 9.3954 9.3955 9.6135 9.6135 9.7085 9.7086 9.7814 9.7816 9.8766 9.8766 9.8785 9.8786 9.9325 9.9325 10.0398 10.0398 10.0518 10.0518 10.3062 10.3064 10.4883 10.4884 10.5442 10.5443 10.8883 10.8885 11.0494 11.0496 11.0759 11.0760 11.2581 11.2582 11.3176 11.3176 11.4663 11.4665 11.6029 11.6035 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 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0.9342 0.9359 0.9412 0.9575 0.9814 0.9879 0.9885 1.1079 3.9952 4.0084 4.1009 4.2405 4.2581 4.2663 4.2993 4.3269 4.3611 4.4881 4.4949 4.5759 5.3147 6.0003 6.0314 6.0584 6.0882 6.1101 6.1423 6.1626 6.2231 6.2950 6.3870 6.4412 6.4537 6.4678 6.4868 6.5062 6.5252 6.5580 6.5632 6.6104 6.6535 6.6657 6.7006 6.7240 6.7461 6.8988 6.9031 6.9395 6.9601 6.9659 6.9925 7.0060 7.0507 7.0722 7.1345 7.1401 7.1432 7.1542 7.1670 7.1793 7.2002 7.2002 7.2136 7.3363 7.3444 7.3599 7.5997 7.6338 7.6436 7.6839 7.7044 7.7644 7.7766 7.8174 7.8239 7.8985 7.9068 7.9283 7.9379 7.9483 7.9668 8.0064 8.0212 8.0638 8.1141 8.1203 8.2730 8.2977 8.3125 8.6106 8.6113 8.6698 8.6986 8.7284 8.7543 8.7747 8.7754 8.8042 8.8416 8.8841 8.9842 9.0084 9.0510 9.0563 9.0624 9.1188 9.1204 9.1287 9.2009 9.2337 9.2482 9.2786 9.2822 9.3896 9.5237 9.5448 9.5698 9.5792 9.5898 9.6393 9.6619 9.7193 9.8444 9.8710 9.8957 9.9353 9.9862 10.0219 10.0533 10.0575 10.1056 10.1792 10.2143 10.2460 10.3390 10.5961 10.6085 10.7026 10.7496 10.8192 10.8498 10.8786 10.9108 11.1692 11.1844 11.2780 11.3090 11.3703 11.3891 11.3918 11.4524 11.6301 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 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9.0238 9.0836 9.0838 9.1701 9.1701 9.1919 9.1920 9.2848 9.2848 9.3292 9.3293 9.4352 9.4353 9.5585 9.5585 9.6313 9.6313 9.6382 9.6383 9.7699 9.7700 9.7834 9.7835 9.8558 9.8559 10.0727 10.0727 10.1383 10.1384 10.1613 10.1613 10.3331 10.3333 10.6944 10.6945 10.8151 10.8152 10.8549 10.8551 10.9906 10.9907 11.3656 11.3657 11.4394 11.4395 11.4694 11.4694 11.5640 11.5656 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 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6.8133 6.8177 6.8178 6.8308 6.8310 7.3730 7.3730 7.3930 7.3930 7.4236 7.4236 7.4333 7.4333 7.6127 7.6128 7.6699 7.6699 7.6857 7.6858 7.7306 7.7306 7.7385 7.7386 7.7499 7.7500 7.7956 7.7956 7.8348 7.8348 8.1209 8.1209 8.1253 8.1254 8.1598 8.1598 8.1728 8.1728 8.8870 8.8871 8.9134 8.9137 8.9187 8.9187 8.9492 8.9494 8.9798 8.9798 8.9842 8.9844 9.0178 9.0179 9.0564 9.0564 9.0625 9.0625 9.0779 9.0779 9.0818 9.0818 9.0915 9.0916 9.2639 9.2640 9.3010 9.3010 9.3075 9.3075 9.3865 9.3865 9.4345 9.4346 9.4813 9.4813 9.5059 9.5060 9.5126 9.5126 10.5557 10.5557 10.5600 10.5601 10.5692 10.5692 10.6041 10.6041 10.6308 10.6308 10.6748 10.6748 10.7085 10.7085 10.7324 10.7325 10.7628 10.7629 10.9252 10.9254 10.9632 10.9633 11.0099 11.0100 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): 1.8428 3.2757 ! total energy = -1772.38425508 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -996.54643425 Ry hartree contribution = 595.75862760 Ry xc contribution = -534.64104007 Ry ewald contribution = -836.95540836 Ry convergence has been achieved in 18 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000019 -0.00005697 -0.00000179 atom 2 type 1 force = 0.00000019 -0.00005697 0.00000179 atom 3 type 1 force = 0.00000019 0.00005697 -0.00000179 atom 4 type 1 force = 0.00000019 0.00005697 0.00000179 atom 5 type 1 force = 0.00000111 0.00022539 -0.00000047 atom 6 type 1 force = 0.00000111 0.00022539 0.00000047 atom 7 type 1 force = 0.00000111 -0.00022539 -0.00000047 atom 8 type 1 force = 0.00000111 -0.00022539 0.00000047 atom 9 type 3 force = -0.00088492 0.00000000 0.00000000 atom 10 type 3 force = -0.00089326 0.00000000 0.00000000 atom 11 type 3 force = -0.00014800 0.00000000 0.00000000 atom 12 type 3 force = -0.00015420 0.00000000 0.00000000 atom 13 type 3 force = 0.00089042 0.00000000 0.00000000 atom 14 type 3 force = 0.00090249 0.00000000 0.00000000 atom 15 type 3 force = 0.00015236 0.00000000 0.00000000 atom 16 type 3 force = 0.00015452 0.00000000 0.00000000 atom 17 type 2 force = 0.00011159 0.00000000 -0.00000009 atom 18 type 2 force = 0.00011159 0.00000000 0.00000009 atom 19 type 2 force = -0.00013237 0.00000000 -0.00000001 atom 20 type 2 force = -0.00013237 0.00000000 0.00000001 atom 21 type 2 force = -0.00011155 0.00000000 0.00000074 atom 22 type 2 force = -0.00011155 0.00000000 -0.00000074 atom 23 type 2 force = 0.00013446 -0.00000000 0.00000004 atom 24 type 2 force = 0.00013446 0.00000000 -0.00000004 atom 25 type 2 force = 0.00007821 -0.00017184 0.00000000 atom 26 type 2 force = 0.00007852 -0.00017196 0.00000000 atom 27 type 2 force = 0.00007821 0.00017184 0.00000000 atom 28 type 2 force = 0.00007852 0.00017196 0.00000000 atom 29 type 2 force = -0.00007672 -0.00017164 0.00000000 atom 30 type 2 force = -0.00007710 -0.00017245 0.00000000 atom 31 type 2 force = -0.00007672 0.00017164 0.00000000 atom 32 type 2 force = -0.00007710 0.00017245 0.00000000 atom 33 type 2 force = 0.00000059 0.00000000 0.00000000 atom 34 type 2 force = 0.00000208 0.00000000 0.00000000 atom 35 type 2 force = -0.00000338 0.00000000 0.00000000 atom 36 type 2 force = -0.00000216 0.00000000 0.00000000 atom 37 type 2 force = 0.00000069 0.00000000 0.00000000 atom 38 type 2 force = 0.00000078 0.00000000 0.00000000 atom 39 type 4 force = -0.00001584 0.00000000 0.00000000 atom 40 type 4 force = -0.00001741 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00000173 0.00088904 0.00000485 atom 2 type 1 force = 0.00000173 0.00088904 -0.00000485 atom 3 type 1 force = 0.00000173 -0.00088904 0.00000485 atom 4 type 1 force = 0.00000173 -0.00088904 -0.00000485 atom 5 type 1 force = -0.00000376 -0.00010172 0.00000670 atom 6 type 1 force = -0.00000376 -0.00010172 -0.00000670 atom 7 type 1 force = -0.00000376 0.00010172 0.00000670 atom 8 type 1 force = -0.00000376 0.00010172 -0.00000670 atom 9 type 3 force = 0.00069174 0.00000000 0.00000000 atom 10 type 3 force = 0.00070894 0.00000000 0.00000000 atom 11 type 3 force = -0.00121308 0.00000000 0.00000000 atom 12 type 3 force = -0.00117681 0.00000000 0.00000000 atom 13 type 3 force = -0.00068109 0.00000000 0.00000000 atom 14 type 3 force = -0.00070441 0.00000000 0.00000000 atom 15 type 3 force = 0.00123277 0.00000000 0.00000000 atom 16 type 3 force = 0.00122750 0.00000000 0.00000000 atom 17 type 2 force = 0.00000450 0.00000000 -0.00000034 atom 18 type 2 force = 0.00000450 0.00000000 0.00000034 atom 19 type 2 force = -0.00018430 0.00000000 -0.00000032 atom 20 type 2 force = -0.00018430 0.00000000 0.00000032 atom 21 type 2 force = -0.00000460 0.00000000 -0.00000026 atom 22 type 2 force = -0.00000460 0.00000000 0.00000026 atom 23 type 2 force = 0.00018235 0.00000000 -0.00000038 atom 24 type 2 force = 0.00018235 0.00000000 0.00000038 atom 25 type 2 force = -0.00008228 -0.00003094 -0.00000000 atom 26 type 2 force = -0.00008270 -0.00003097 0.00000000 atom 27 type 2 force = -0.00008228 0.00003094 0.00000000 atom 28 type 2 force = -0.00008270 0.00003097 0.00000000 atom 29 type 2 force = 0.00008136 -0.00003080 -0.00000000 atom 30 type 2 force = 0.00008142 -0.00003094 -0.00000000 atom 31 type 2 force = 0.00008136 0.00003080 0.00000000 atom 32 type 2 force = 0.00008142 0.00003094 0.00000000 atom 33 type 2 force = 0.00000014 0.00000000 0.00000000 atom 34 type 2 force = 0.00000002 0.00000000 0.00000000 atom 35 type 2 force = 0.00000084 0.00000000 0.00000000 atom 36 type 2 force = 0.00000231 0.00000000 0.00000000 atom 37 type 2 force = 0.00000055 0.00000000 0.00000000 atom 38 type 2 force = 0.00000026 0.00000000 0.00000000 atom 39 type 4 force = -0.00004765 0.00000000 0.00000000 atom 40 type 4 force = -0.00008957 0.00000000 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00000633 0.01664181 -0.00005703 atom 2 type 1 force = -0.00000633 0.01664181 0.00005703 atom 3 type 1 force = -0.00000633 -0.01664181 -0.00005703 atom 4 type 1 force = -0.00000633 -0.01664181 0.00005703 atom 5 type 1 force = 0.00003001 -0.04480806 -0.00005504 atom 6 type 1 force = 0.00003001 -0.04480806 0.00005504 atom 7 type 1 force = 0.00003001 0.04480806 -0.00005504 atom 8 type 1 force = 0.00003001 0.04480806 0.00005504 atom 9 type 3 force = 0.70391183 -0.00000000 -0.00000000 atom 10 type 3 force = 0.70341734 0.00000000 0.00000000 atom 11 type 3 force = 2.06567857 -0.00000000 -0.00000000 atom 12 type 3 force = 2.06544712 0.00000000 -0.00000000 atom 13 type 3 force = -0.70385085 0.00000000 0.00000000 atom 14 type 3 force = -0.70370556 -0.00000000 -0.00000000 atom 15 type 3 force = -2.06496697 -0.00000000 -0.00000000 atom 16 type 3 force = -2.06449288 -0.00000000 -0.00000000 atom 17 type 2 force = 0.29349476 -0.00000000 -0.00015653 atom 18 type 2 force = 0.29349476 -0.00000000 0.00015653 atom 19 type 2 force = 0.56564401 -0.00000000 -0.00017898 atom 20 type 2 force = 0.56564401 -0.00000000 0.00017898 atom 21 type 2 force = -0.29358889 -0.00000000 -0.00014660 atom 22 type 2 force = -0.29358889 -0.00000000 0.00014660 atom 23 type 2 force = -0.56640852 -0.00000000 -0.00012966 atom 24 type 2 force = -0.56640852 -0.00000000 0.00012966 atom 25 type 2 force = 0.43547282 -0.07998363 -0.00000000 atom 26 type 2 force = 0.43519378 -0.08001842 0.00000000 atom 27 type 2 force = 0.43547282 0.07998363 -0.00000000 atom 28 type 2 force = 0.43519378 0.08001842 -0.00000000 atom 29 type 2 force = -0.43578159 -0.07994678 -0.00000000 atom 30 type 2 force = -0.43568690 -0.07993738 -0.00000000 atom 31 type 2 force = -0.43578159 0.07994678 -0.00000000 atom 32 type 2 force = -0.43568690 0.07993738 -0.00000000 atom 33 type 2 force = 0.00003576 -0.00000000 -0.00000000 atom 34 type 2 force = 0.00007243 -0.00000000 0.00000000 atom 35 type 2 force = -0.00004386 -0.00000000 -0.00000000 atom 36 type 2 force = 0.00042564 -0.00000000 0.00000000 atom 37 type 2 force = 0.00012006 -0.00000000 -0.00000000 atom 38 type 2 force = 0.00012432 -0.00000000 -0.00000000 atom 39 type 4 force = 0.00034993 0.00000000 -0.00000000 atom 40 type 4 force = 0.00070345 -0.00000000 -0.00000000 The local contribution to forces atom 1 type 1 force = 0.00000337 -0.01804485 0.00004793 atom 2 type 1 force = 0.00000337 -0.01804485 -0.00004793 atom 3 type 1 force = 0.00000337 0.01804485 0.00004793 atom 4 type 1 force = 0.00000337 0.01804485 -0.00004793 atom 5 type 1 force = -0.00002328 0.04530410 0.00004454 atom 6 type 1 force = -0.00002328 0.04530410 -0.00004454 atom 7 type 1 force = -0.00002328 -0.04530410 0.00004454 atom 8 type 1 force = -0.00002328 -0.04530410 -0.00004454 atom 9 type 3 force = -0.70589052 -0.00000000 0.00000000 atom 10 type 3 force = -0.70542217 -0.00000000 0.00000000 atom 11 type 3 force = -2.06568014 0.00000000 0.00000000 atom 12 type 3 force = -2.06549040 0.00000000 0.00000000 atom 13 type 3 force = 0.70582457 0.00000000 0.00000000 atom 14 type 3 force = 0.70571586 -0.00000000 0.00000000 atom 15 type 3 force = 2.06495646 0.00000000 0.00000000 atom 16 type 3 force = 2.06449118 0.00000000 0.00000000 atom 17 type 2 force = -0.29337339 0.00000000 0.00015425 atom 18 type 2 force = -0.29337339 0.00000000 -0.00015425 atom 19 type 2 force = -0.56559128 0.00000000 0.00018173 atom 20 type 2 force = -0.56559128 0.00000000 -0.00018173 atom 21 type 2 force = 0.29346811 0.00000000 0.00016482 atom 22 type 2 force = 0.29346811 -0.00000000 -0.00016482 atom 23 type 2 force = 0.56636162 0.00000000 0.00011718 atom 24 type 2 force = 0.56636162 0.00000000 -0.00011718 atom 25 type 2 force = -0.43530449 0.07983815 0.00000000 atom 26 type 2 force = -0.43502425 0.07987761 0.00000000 atom 27 type 2 force = -0.43530449 -0.07983815 0.00000000 atom 28 type 2 force = -0.43502425 -0.07987761 0.00000000 atom 29 type 2 force = 0.43561678 0.07982327 0.00000000 atom 30 type 2 force = 0.43552099 0.07978236 0.00000000 atom 31 type 2 force = 0.43561678 -0.07982327 0.00000000 atom 32 type 2 force = 0.43552099 -0.07978236 0.00000000 atom 33 type 2 force = -0.00005382 0.00000000 0.00000000 atom 34 type 2 force = -0.00006858 0.00000000 0.00000000 atom 35 type 2 force = 0.00004229 0.00000000 0.00000000 atom 36 type 2 force = -0.00044277 0.00000000 0.00000000 atom 37 type 2 force = -0.00010380 0.00000000 0.00000000 atom 38 type 2 force = -0.00012841 0.00000000 0.00000000 atom 39 type 4 force = -0.00032446 -0.00000000 0.00000000 atom 40 type 4 force = -0.00062098 -0.00000000 -0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000108 0.00045512 0.00000253 atom 2 type 1 force = 0.00000108 0.00045512 -0.00000253 atom 3 type 1 force = 0.00000108 -0.00045512 0.00000253 atom 4 type 1 force = 0.00000108 -0.00045512 -0.00000253 atom 5 type 1 force = -0.00000188 -0.00016995 0.00000338 atom 6 type 1 force = -0.00000188 -0.00016995 -0.00000338 atom 7 type 1 force = -0.00000188 0.00016995 0.00000338 atom 8 type 1 force = -0.00000188 0.00016995 -0.00000338 atom 9 type 3 force = 0.00041184 -0.00000000 0.00000000 atom 10 type 3 force = 0.00041263 -0.00000000 -0.00000000 atom 11 type 3 force = 0.00106740 -0.00000000 0.00000000 atom 12 type 3 force = 0.00106723 0.00000000 -0.00000000 atom 13 type 3 force = -0.00041133 -0.00000000 0.00000000 atom 14 type 3 force = -0.00041247 0.00000000 -0.00000000 atom 15 type 3 force = -0.00106984 0.00000000 0.00000000 atom 16 type 3 force = -0.00107093 0.00000000 0.00000000 atom 17 type 2 force = 0.00000000 0.00000000 0.00000000 atom 18 type 2 force = 0.00000000 0.00000000 0.00000000 atom 19 type 2 force = 0.00000000 0.00000000 0.00000000 atom 20 type 2 force = 0.00000000 0.00000000 0.00000000 atom 21 type 2 force = 0.00000000 0.00000000 0.00000000 atom 22 type 2 force = 0.00000000 0.00000000 0.00000000 atom 23 type 2 force = 0.00000000 0.00000000 0.00000000 atom 24 type 2 force = 0.00000000 0.00000000 0.00000000 atom 25 type 2 force = 0.00000000 0.00000000 0.00000000 atom 26 type 2 force = 0.00000000 0.00000000 0.00000000 atom 27 type 2 force = 0.00000000 0.00000000 0.00000000 atom 28 type 2 force = 0.00000000 0.00000000 0.00000000 atom 29 type 2 force = 0.00000000 0.00000000 0.00000000 atom 30 type 2 force = 0.00000000 0.00000000 0.00000000 atom 31 type 2 force = 0.00000000 0.00000000 0.00000000 atom 32 type 2 force = 0.00000000 0.00000000 0.00000000 atom 33 type 2 force = 0.00000000 0.00000000 0.00000000 atom 34 type 2 force = 0.00000000 0.00000000 0.00000000 atom 35 type 2 force = 0.00000000 0.00000000 0.00000000 atom 36 type 2 force = 0.00000000 0.00000000 0.00000000 atom 37 type 2 force = 0.00000000 0.00000000 0.00000000 atom 38 type 2 force = 0.00000000 0.00000000 0.00000000 atom 39 type 4 force = 0.00000000 0.00000000 0.00000000 atom 40 type 4 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 atom 9 type 3 force = 0.00000000 0.00000000 0.00000000 atom 10 type 3 force = 0.00000000 0.00000000 0.00000000 atom 11 type 3 force = 0.00000000 0.00000000 0.00000000 atom 12 type 3 force = 0.00000000 0.00000000 0.00000000 atom 13 type 3 force = 0.00000000 0.00000000 0.00000000 atom 14 type 3 force = 0.00000000 0.00000000 0.00000000 atom 15 type 3 force = 0.00000000 0.00000000 0.00000000 atom 16 type 3 force = 0.00000000 0.00000000 0.00000000 atom 17 type 2 force = 0.00000000 0.00000000 0.00000000 atom 18 type 2 force = 0.00000000 0.00000000 0.00000000 atom 19 type 2 force = 0.00000000 0.00000000 0.00000000 atom 20 type 2 force = 0.00000000 0.00000000 0.00000000 atom 21 type 2 force = 0.00000000 0.00000000 0.00000000 atom 22 type 2 force = 0.00000000 0.00000000 0.00000000 atom 23 type 2 force = 0.00000000 0.00000000 0.00000000 atom 24 type 2 force = 0.00000000 0.00000000 0.00000000 atom 25 type 2 force = 0.00000000 0.00000000 0.00000000 atom 26 type 2 force = 0.00000000 0.00000000 0.00000000 atom 27 type 2 force = 0.00000000 0.00000000 0.00000000 atom 28 type 2 force = 0.00000000 0.00000000 0.00000000 atom 29 type 2 force = 0.00000000 0.00000000 0.00000000 atom 30 type 2 force = 0.00000000 0.00000000 0.00000000 atom 31 type 2 force = 0.00000000 0.00000000 0.00000000 atom 32 type 2 force = 0.00000000 0.00000000 0.00000000 atom 33 type 2 force = 0.00000000 0.00000000 0.00000000 atom 34 type 2 force = 0.00000000 0.00000000 0.00000000 atom 35 type 2 force = 0.00000000 0.00000000 0.00000000 atom 36 type 2 force = 0.00000000 0.00000000 0.00000000 atom 37 type 2 force = 0.00000000 0.00000000 0.00000000 atom 38 type 2 force = 0.00000000 0.00000000 0.00000000 atom 39 type 4 force = 0.00000000 0.00000000 0.00000000 atom 40 type 4 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000020 0.00000191 -0.00000006 atom 2 type 1 force = 0.00000020 0.00000191 0.00000006 atom 3 type 1 force = 0.00000020 -0.00000191 -0.00000006 atom 4 type 1 force = 0.00000020 -0.00000191 0.00000006 atom 5 type 1 force = -0.00000012 0.00000102 -0.00000005 atom 6 type 1 force = -0.00000012 0.00000102 0.00000005 atom 7 type 1 force = -0.00000012 -0.00000102 -0.00000005 atom 8 type 1 force = -0.00000012 -0.00000102 0.00000005 atom 9 type 3 force = -0.00000994 -0.00000000 -0.00000000 atom 10 type 3 force = -0.00001013 0.00000000 -0.00000000 atom 11 type 3 force = -0.00000088 0.00000000 -0.00000000 atom 12 type 3 force = -0.00000148 -0.00000000 -0.00000000 atom 13 type 3 force = 0.00000900 -0.00000000 -0.00000000 atom 14 type 3 force = 0.00000894 0.00000000 -0.00000000 atom 15 type 3 force = -0.00000018 0.00000000 -0.00000000 atom 16 type 3 force = -0.00000048 -0.00000000 -0.00000000 atom 17 type 2 force = -0.00001441 -0.00000000 0.00000253 atom 18 type 2 force = -0.00001441 -0.00000000 -0.00000253 atom 19 type 2 force = -0.00000094 -0.00000000 -0.00000244 atom 20 type 2 force = -0.00000094 -0.00000000 0.00000244 atom 21 type 2 force = 0.00001370 0.00000000 -0.00001721 atom 22 type 2 force = 0.00001370 -0.00000000 0.00001721 atom 23 type 2 force = -0.00000113 0.00000000 0.00001290 atom 24 type 2 force = -0.00000113 -0.00000000 -0.00001290 atom 25 type 2 force = -0.00000798 0.00000458 0.00000000 atom 26 type 2 force = -0.00000844 -0.00000018 -0.00000000 atom 27 type 2 force = -0.00000798 -0.00000458 0.00000000 atom 28 type 2 force = -0.00000844 0.00000018 -0.00000000 atom 29 type 2 force = 0.00000659 -0.00001733 0.00000000 atom 30 type 2 force = 0.00000726 0.00001351 -0.00000000 atom 31 type 2 force = 0.00000659 0.00001733 0.00000000 atom 32 type 2 force = 0.00000726 -0.00001351 -0.00000000 atom 33 type 2 force = 0.00001838 -0.00000000 -0.00000000 atom 34 type 2 force = -0.00000193 0.00000000 -0.00000000 atom 35 type 2 force = -0.00000278 0.00000000 -0.00000000 atom 36 type 2 force = 0.00001254 -0.00000000 -0.00000000 atom 37 type 2 force = -0.00001625 -0.00000000 -0.00000000 atom 38 type 2 force = 0.00000448 0.00000000 0.00000000 atom 39 type 4 force = 0.00000621 0.00000000 -0.00000000 atom 40 type 4 force = -0.00001045 -0.00000000 -0.00000000 Total force = 0.001976 Total SCF correction = 0.000067 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.06 -0.00000118 0.00000000 0.00000000 -0.17 0.00 0.00 0.00000000 0.00000004 0.00000000 0.00 0.01 0.00 0.00000000 0.00000000 -0.00000009 0.00 0.00 -0.01 kinetic stress (kbar) 4700.26 0.00 0.00 0.00 4701.14 0.00 0.00 0.00 4701.12 local stress (kbar) 1049.77 -0.00 0.00 -0.00 1513.27 0.00 0.00 0.00 1493.11 nonloc. stress (kbar) -4060.56 0.00 0.00 0.00 -4057.88 0.00 0.00 0.00 -4057.83 hartree stress (kbar) 2298.15 0.00 -0.00 0.00 2072.17 -0.00 -0.00 -0.00 2081.67 exc-cor stress (kbar) 2227.99 0.00 -0.00 0.00 2227.94 0.00 -0.00 0.00 2227.94 corecor stress (kbar) -3351.64 -0.00 0.00 -0.00 -3351.35 0.00 0.00 0.00 -3351.34 ewald stress (kbar) -2864.14 0.00 -0.00 0.00 -3105.28 -0.00 -0.00 -0.00 -3094.68 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DFT-D stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 TS-vdW stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 MDB stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3D-RISM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing all to output data dir ./out/Br0.1.save/ init_run : 682.34s CPU 718.56s WALL ( 1 calls) electrons : 18826.39s CPU 19425.66s WALL ( 1 calls) forces : 191.16s CPU 207.10s WALL ( 1 calls) stress : 474.79s CPU 481.15s WALL ( 1 calls) Called by init_run: wfcinit : 679.92s CPU 715.79s WALL ( 1 calls) wfcinit:atom : 0.38s CPU 0.75s WALL ( 27 calls) wfcinit:wfcr : 676.67s CPU 711.75s WALL ( 27 calls) potinit : 1.13s CPU 1.38s WALL ( 1 calls) hinit0 : 0.85s CPU 0.90s WALL ( 1 calls) Called by electrons: c_bands : 18088.50s CPU 18678.52s WALL ( 18 calls) sum_band : 728.64s CPU 733.09s WALL ( 18 calls) v_of_rho : 6.87s CPU 10.30s WALL ( 19 calls) v_h : 0.79s CPU 1.19s WALL ( 19 calls) v_xc : 6.72s CPU 10.05s WALL ( 21 calls) mix_rho : 1.58s CPU 2.30s WALL ( 18 calls) Called by c_bands: init_us_2 : 16.69s CPU 17.05s WALL ( 1053 calls) init_us_2:cp : 16.68s CPU 17.05s WALL ( 1053 calls) cegterg : 18049.82s CPU 18637.28s WALL ( 486 calls) Called by sum_band: sum_band:wei : 0.00s CPU 0.00s WALL ( 18 calls) sum_band:loo : 726.61s CPU 729.02s WALL ( 18 calls) sum_band:buf : 4.06s CPU 5.30s WALL ( 486 calls) sum_band:ini : 7.94s CPU 8.11s WALL ( 486 calls) Called by *egterg: cdiaghg : 1238.09s CPU 1241.73s WALL ( 3313 calls) cegterg:over : 2630.20s CPU 2889.96s WALL ( 2827 calls) cegterg:upda : 1480.13s CPU 1485.12s WALL ( 2827 calls) cegterg:last : 3055.54s CPU 3058.77s WALL ( 1236 calls) h_psi : 9190.62s CPU 9422.95s WALL ( 3340 calls) g_psi : 3.71s CPU 3.74s WALL ( 2827 calls) Called by h_psi: h_psi:calbec : 2543.87s CPU 2762.92s WALL ( 3340 calls) vloc_psi : 4176.84s CPU 4181.91s WALL ( 3340 calls) add_vuspsi : 2462.87s CPU 2464.82s WALL ( 3340 calls) General routines calbec : 2783.88s CPU 3022.50s WALL ( 3475 calls) fft : 8.98s CPU 14.37s WALL ( 250 calls) ffts : 0.39s CPU 1.19s WALL ( 37 calls) fftw : 4714.60s CPU 4720.39s WALL ( 983764 calls) interpolate : 0.90s CPU 1.73s WALL ( 19 calls) Parallel routines PWSCF : 5h36m CPU 5h47m WALL This run was terminated on: 3: 0: 6 29Jun2025 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG