diff --git "a/datasets/TiO2/outputs/nscf.out" "b/datasets/TiO2/outputs/nscf.out" new file mode 100644--- /dev/null +++ "b/datasets/TiO2/outputs/nscf.out" @@ -0,0 +1,3535 @@ + + Program PWSCF v.7.4 starts on 13May2025 at 16:15:33 + Git branch: HEAD + Last git commit: a546703a761ccaf2e961f281526947e5269d4e69 + Last git commit date: Mon Oct 21 12:38:43 2024 +0000 + Last git commit subject: Merge branch 'master-qe-v7.4' into 'master' + + 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 8 processors + + MPI processes distributed on 1 nodes + 8824 MiB available memory on the printing compute node when the environment starts + + Reading input from nscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + + Atomic positions and unit cell read from directory: + ./out/TiO2.save/ + + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 4 + R & G space division: proc/nbgrp/npool/nimage = 2 + 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 1466 731 312 31346 11078 3145 + Max 1467 732 313 31347 11079 3146 + Sum 2933 1463 625 62693 22157 6291 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 10.3962 a.u. + unit-cell volume = 464.1772 (a.u.)^3 + number of atoms/cell = 6 + number of atomic types = 2 + number of electrons = 48.00 + number of Kohn-Sham states= 34 + kinetic-energy cutoff = 50.0000 Ry + charge density cutoff = 400.0000 Ry + Exchange-correlation= SLA PW PSX PSC + ( 1 4 10 8 0 0 0) + + celldm(1)= 10.396236 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) = ( -0.343777 0.343777 0.873862 ) + a(2) = ( 0.343777 -0.343777 0.873862 ) + a(3) = ( 0.343777 0.343777 -0.873862 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.000000 1.454433 0.572173 ) + b(2) = ( 1.454433 0.000000 0.572173 ) + b(3) = ( 1.454433 1.454433 0.000000 ) + + + PseudoPot. # 1 for Ti read from file: + ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/ti_pbesol_v1.4.uspp.F.UPF + MD5 check sum: 193cf2c0c3c6a4da613d69453fa7e3e9 + Pseudo is Ultrasoft + core correction, Zval = 12.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 851 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 6 coefficients, rinner = 1.000 1.000 1.000 + 1.000 1.000 + + PseudoPot. # 2 for O read from file: + ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/O.pbesol-n-kjpaw_psl.0.1.UPF + MD5 check sum: 81d73d1479e654e5638b0319f0d6c2c7 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Ti 12.00 47.86700 Ti( 1.00) + O 6.00 15.99900 O ( 1.00) + + 16 Sym. Ops., with inversion, found ( 8 have fractional translation) + + + 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) = ( 0 1 0 ) + ( 1 0 0 ) + ( -1 -1 -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) = ( 0 0 1 ) f =( 0.2500000 ) + ( -1 -1 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( 0.5000000 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( -1 -1 -1 ) f =( 0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 1 0 ) ( 0.5000000 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( -1 0 0 ) + ( 0 -1 0 ) + ( 1 1 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) = ( 1 1 1 ) f =( 0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( 0.5000000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 0 0 -1 ) f =( 0.2500000 ) + ( 1 1 1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( 0.5000000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 9 inversion + + cryst. s( 9) = ( -1 0 0 ) f =( 0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( 0.5000000 ) + + cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(10) = ( 0 -1 0 ) f =( 0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 1 1 1 ) ( 0.5000000 ) + + cart. s(10) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4369312 ) + + + isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 0 -1 ) + ( 1 1 1 ) + ( -1 0 0 ) + + cart. s(11) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(12) = ( 1 1 1 ) + ( 0 0 -1 ) + ( 0 -1 0 ) + + cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(13) = ( 1 0 0 ) f =( 0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 -1 -1 ) ( 0.5000000 ) + + cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(14) = ( 0 1 0 ) f =( 0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 0 0 1 ) ( 0.5000000 ) + + cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) ( 0.3437765 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.4369312 ) + + + isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(15) = ( -1 -1 -1 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(16) = ( 0 0 1 ) + ( -1 -1 -1 ) + ( 0 1 0 ) + + cart. s(16) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 Ti tau( 1) = ( 0.3437765 0.3437765 0.8738623 ) + 2 Ti tau( 2) = ( 0.0000000 0.3437765 0.4369312 ) + 3 O tau( 3) = ( 0.0000000 0.3437765 0.7989760 ) + 4 O tau( 4) = ( 0.0000000 0.0000000 0.3620449 ) + 5 O tau( 5) = ( 0.0000000 0.3437765 0.0748863 ) + 6 O tau( 6) = ( 0.0000000 0.0000000 1.3856798 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 Ti tau( 1) = ( 1.0000000 1.0000000 1.0000000 ) + 2 Ti tau( 2) = ( 0.7500000 0.2500000 0.5000000 ) + 3 O tau( 3) = ( 0.9571521 0.4571521 0.5000000 ) + 4 O tau( 4) = ( 0.2071521 0.2071521 0.0000000 ) + 5 O tau( 5) = ( 0.5428479 0.0428479 0.5000000 ) + 6 O tau( 6) = ( 0.7928479 0.7928479 0.0000000 ) + + number of k points= 288 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 + k( 2) = ( 0.1818041 0.1818041 0.0000000), wk = 0.0069444 + k( 3) = ( 0.3636083 0.3636083 0.0000000), wk = 0.0069444 + k( 4) = ( 0.5454124 0.5454124 0.0000000), wk = 0.0069444 + k( 5) = ( 0.7272166 0.7272166 0.0000000), wk = 0.0069444 + k( 6) = ( 0.9090207 0.9090207 0.0000000), wk = 0.0069444 + k( 7) = ( 1.0908249 1.0908249 0.0000000), wk = 0.0069444 + k( 8) = ( 1.2726290 1.2726290 0.0000000), wk = 0.0069444 + k( 9) = ( 0.2424055 0.0000000 0.0953621), wk = 0.0069444 + k( 10) = ( 0.4242097 0.1818041 0.0953621), wk = 0.0069444 + k( 11) = ( 0.6060138 0.3636083 0.0953621), wk = 0.0069444 + k( 12) = ( 0.7878180 0.5454124 0.0953621), wk = 0.0069444 + k( 13) = ( 0.9696221 0.7272166 0.0953621), wk = 0.0069444 + k( 14) = ( 1.1514262 0.9090207 0.0953621), wk = 0.0069444 + k( 15) = ( 1.3332304 1.0908249 0.0953621), wk = 0.0069444 + k( 16) = ( 1.5150345 1.2726290 0.0953621), wk = 0.0069444 + k( 17) = ( 0.4848110 0.0000000 0.1907242), wk = 0.0069444 + k( 18) = ( 0.6666152 0.1818041 0.1907242), wk = 0.0069444 + k( 19) = ( 0.8484193 0.3636083 0.1907242), wk = 0.0069444 + k( 20) = ( 1.0302235 0.5454124 0.1907242), wk = 0.0069444 + k( 21) = ( 1.2120276 0.7272166 0.1907242), wk = 0.0069444 + k( 22) = ( 1.3938318 0.9090207 0.1907242), wk = 0.0069444 + k( 23) = ( 1.5756359 1.0908249 0.1907242), wk = 0.0069444 + k( 24) = ( 1.7574401 1.2726290 0.1907242), wk = 0.0069444 + k( 25) = ( 0.7272166 0.0000000 0.2860863), wk = 0.0069444 + k( 26) = ( 0.9090207 0.1818041 0.2860863), wk = 0.0069444 + k( 27) = ( 1.0908249 0.3636083 0.2860863), wk = 0.0069444 + k( 28) = ( 1.2726290 0.5454124 0.2860863), wk = 0.0069444 + k( 29) = ( 1.4544332 0.7272166 0.2860863), wk = 0.0069444 + k( 30) = ( 1.6362373 0.9090207 0.2860863), wk = 0.0069444 + k( 31) = ( 1.8180414 1.0908249 0.2860863), wk = 0.0069444 + k( 32) = ( 1.9998456 1.2726290 0.2860863), wk = 0.0069444 + k( 33) = ( 0.9696221 0.0000000 0.3814483), wk = 0.0069444 + k( 34) = ( 1.1514262 0.1818041 0.3814483), wk = 0.0069444 + k( 35) = ( 1.3332304 0.3636083 0.3814483), wk = 0.0069444 + k( 36) = ( 1.5150345 0.5454124 0.3814483), wk = 0.0069444 + k( 37) = ( 1.6968387 0.7272166 0.3814483), wk = 0.0069444 + k( 38) = ( 1.8786428 0.9090207 0.3814483), wk = 0.0069444 + k( 39) = ( 2.0604470 1.0908249 0.3814483), wk = 0.0069444 + k( 40) = ( 2.2422511 1.2726290 0.3814483), wk = 0.0069444 + k( 41) = ( 1.2120276 0.0000000 0.4768104), wk = 0.0069444 + k( 42) = ( 1.3938318 0.1818041 0.4768104), wk = 0.0069444 + k( 43) = ( 1.5756359 0.3636083 0.4768104), wk = 0.0069444 + k( 44) = ( 1.7574401 0.5454124 0.4768104), wk = 0.0069444 + k( 45) = ( 1.9392442 0.7272166 0.4768104), wk = 0.0069444 + k( 46) = ( 2.1210483 0.9090207 0.4768104), wk = 0.0069444 + k( 47) = ( 2.3028525 1.0908249 0.4768104), wk = 0.0069444 + k( 48) = ( 2.4846566 1.2726290 0.4768104), wk = 0.0069444 + k( 49) = ( 0.0000000 0.2424055 0.0953621), wk = 0.0069444 + k( 50) = ( 0.1818041 0.4242097 0.0953621), wk = 0.0069444 + k( 51) = ( 0.3636083 0.6060138 0.0953621), wk = 0.0069444 + k( 52) = ( 0.5454124 0.7878180 0.0953621), wk = 0.0069444 + k( 53) = ( 0.7272166 0.9696221 0.0953621), wk = 0.0069444 + k( 54) = ( 0.9090207 1.1514262 0.0953621), wk = 0.0069444 + k( 55) = ( 1.0908249 1.3332304 0.0953621), wk = 0.0069444 + k( 56) = ( 1.2726290 1.5150345 0.0953621), wk = 0.0069444 + k( 57) = ( 0.2424055 0.2424055 0.1907242), wk = 0.0069444 + k( 58) = ( 0.4242097 0.4242097 0.1907242), wk = 0.0069444 + k( 59) = ( 0.6060138 0.6060138 0.1907242), wk = 0.0069444 + k( 60) = ( 0.7878180 0.7878180 0.1907242), wk = 0.0069444 + k( 61) = ( 0.9696221 0.9696221 0.1907242), wk = 0.0069444 + k( 62) = ( 1.1514262 1.1514262 0.1907242), wk = 0.0069444 + k( 63) = ( 1.3332304 1.3332304 0.1907242), wk = 0.0069444 + k( 64) = ( 1.5150345 1.5150345 0.1907242), wk = 0.0069444 + k( 65) = ( 0.4848110 0.2424055 0.2860863), wk = 0.0069444 + k( 66) = ( 0.6666152 0.4242097 0.2860863), wk = 0.0069444 + k( 67) = ( 0.8484193 0.6060138 0.2860863), wk = 0.0069444 + k( 68) = ( 1.0302235 0.7878180 0.2860863), wk = 0.0069444 + k( 69) = ( 1.2120276 0.9696221 0.2860863), wk = 0.0069444 + k( 70) = ( 1.3938318 1.1514262 0.2860863), wk = 0.0069444 + k( 71) = ( 1.5756359 1.3332304 0.2860863), wk = 0.0069444 + k( 72) = ( 1.7574401 1.5150345 0.2860863), wk = 0.0069444 + k( 73) = ( 0.7272166 0.2424055 0.3814483), wk = 0.0069444 + k( 74) = ( 0.9090207 0.4242097 0.3814483), wk = 0.0069444 + k( 75) = ( 1.0908249 0.6060138 0.3814483), wk = 0.0069444 + k( 76) = ( 1.2726290 0.7878180 0.3814483), wk = 0.0069444 + k( 77) = ( 1.4544332 0.9696221 0.3814483), wk = 0.0069444 + k( 78) = ( 1.6362373 1.1514262 0.3814483), wk = 0.0069444 + k( 79) = ( 1.8180414 1.3332304 0.3814483), wk = 0.0069444 + k( 80) = ( 1.9998456 1.5150345 0.3814483), wk = 0.0069444 + k( 81) = ( 0.9696221 0.2424055 0.4768104), wk = 0.0069444 + k( 82) = ( 1.1514262 0.4242097 0.4768104), wk = 0.0069444 + k( 83) = ( 1.3332304 0.6060138 0.4768104), wk = 0.0069444 + k( 84) = ( 1.5150345 0.7878180 0.4768104), wk = 0.0069444 + k( 85) = ( 1.6968387 0.9696221 0.4768104), wk = 0.0069444 + k( 86) = ( 1.8786428 1.1514262 0.4768104), wk = 0.0069444 + k( 87) = ( 2.0604470 1.3332304 0.4768104), wk = 0.0069444 + k( 88) = ( 2.2422511 1.5150345 0.4768104), wk = 0.0069444 + k( 89) = ( 1.2120276 0.2424055 0.5721725), wk = 0.0069444 + k( 90) = ( 1.3938318 0.4242097 0.5721725), wk = 0.0069444 + k( 91) = ( 1.5756359 0.6060138 0.5721725), wk = 0.0069444 + k( 92) = ( 1.7574401 0.7878180 0.5721725), wk = 0.0069444 + k( 93) = ( 1.9392442 0.9696221 0.5721725), wk = 0.0069444 + k( 94) = ( 2.1210483 1.1514262 0.5721725), wk = 0.0069444 + k( 95) = ( 2.3028525 1.3332304 0.5721725), wk = 0.0069444 + k( 96) = ( 2.4846566 1.5150345 0.5721725), wk = 0.0069444 + k( 97) = ( 0.0000000 0.4848110 0.1907242), wk = 0.0069444 + k( 98) = ( 0.1818041 0.6666152 0.1907242), wk = 0.0069444 + k( 99) = ( 0.3636083 0.8484193 0.1907242), wk = 0.0069444 + k( 100) = ( 0.5454124 1.0302235 0.1907242), wk = 0.0069444 + k( 101) = ( 0.7272166 1.2120276 0.1907242), wk = 0.0069444 + k( 102) = ( 0.9090207 1.3938318 0.1907242), wk = 0.0069444 + k( 103) = ( 1.0908249 1.5756359 0.1907242), wk = 0.0069444 + k( 104) = ( 1.2726290 1.7574401 0.1907242), wk = 0.0069444 + k( 105) = ( 0.2424055 0.4848110 0.2860863), wk = 0.0069444 + k( 106) = ( 0.4242097 0.6666152 0.2860863), wk = 0.0069444 + k( 107) = ( 0.6060138 0.8484193 0.2860863), wk = 0.0069444 + k( 108) = ( 0.7878180 1.0302235 0.2860863), wk = 0.0069444 + k( 109) = ( 0.9696221 1.2120276 0.2860863), wk = 0.0069444 + k( 110) = ( 1.1514262 1.3938318 0.2860863), wk = 0.0069444 + k( 111) = ( 1.3332304 1.5756359 0.2860863), wk = 0.0069444 + k( 112) = ( 1.5150345 1.7574401 0.2860863), wk = 0.0069444 + k( 113) = ( 0.4848110 0.4848110 0.3814483), wk = 0.0069444 + k( 114) = ( 0.6666152 0.6666152 0.3814483), wk = 0.0069444 + k( 115) = ( 0.8484193 0.8484193 0.3814483), wk = 0.0069444 + k( 116) = ( 1.0302235 1.0302235 0.3814483), wk = 0.0069444 + k( 117) = ( 1.2120276 1.2120276 0.3814483), wk = 0.0069444 + k( 118) = ( 1.3938318 1.3938318 0.3814483), wk = 0.0069444 + k( 119) = ( 1.5756359 1.5756359 0.3814483), wk = 0.0069444 + k( 120) = ( 1.7574401 1.7574401 0.3814483), wk = 0.0069444 + k( 121) = ( 0.7272166 0.4848110 0.4768104), wk = 0.0069444 + k( 122) = ( 0.9090207 0.6666152 0.4768104), wk = 0.0069444 + k( 123) = ( 1.0908249 0.8484193 0.4768104), wk = 0.0069444 + k( 124) = ( 1.2726290 1.0302235 0.4768104), wk = 0.0069444 + k( 125) = ( 1.4544332 1.2120276 0.4768104), wk = 0.0069444 + k( 126) = ( 1.6362373 1.3938318 0.4768104), wk = 0.0069444 + k( 127) = ( 1.8180414 1.5756359 0.4768104), wk = 0.0069444 + k( 128) = ( 1.9998456 1.7574401 0.4768104), wk = 0.0069444 + k( 129) = ( 0.9696221 0.4848110 0.5721725), wk = 0.0069444 + k( 130) = ( 1.1514262 0.6666152 0.5721725), wk = 0.0069444 + k( 131) = ( 1.3332304 0.8484193 0.5721725), wk = 0.0069444 + k( 132) = ( 1.5150345 1.0302235 0.5721725), wk = 0.0069444 + k( 133) = ( 1.6968387 1.2120276 0.5721725), wk = 0.0069444 + k( 134) = ( 1.8786428 1.3938318 0.5721725), wk = 0.0069444 + k( 135) = ( 2.0604470 1.5756359 0.5721725), wk = 0.0069444 + k( 136) = ( 2.2422511 1.7574401 0.5721725), wk = 0.0069444 + k( 137) = ( 1.2120276 0.4848110 0.6675346), wk = 0.0069444 + k( 138) = ( 1.3938318 0.6666152 0.6675346), wk = 0.0069444 + k( 139) = ( 1.5756359 0.8484193 0.6675346), wk = 0.0069444 + k( 140) = ( 1.7574401 1.0302235 0.6675346), wk = 0.0069444 + k( 141) = ( 1.9392442 1.2120276 0.6675346), wk = 0.0069444 + k( 142) = ( 2.1210483 1.3938318 0.6675346), wk = 0.0069444 + k( 143) = ( 2.3028525 1.5756359 0.6675346), wk = 0.0069444 + k( 144) = ( 2.4846566 1.7574401 0.6675346), wk = 0.0069444 + k( 145) = ( 0.0000000 0.7272166 0.2860863), wk = 0.0069444 + k( 146) = ( 0.1818041 0.9090207 0.2860863), wk = 0.0069444 + k( 147) = ( 0.3636083 1.0908249 0.2860863), wk = 0.0069444 + k( 148) = ( 0.5454124 1.2726290 0.2860863), wk = 0.0069444 + k( 149) = ( 0.7272166 1.4544332 0.2860863), wk = 0.0069444 + k( 150) = ( 0.9090207 1.6362373 0.2860863), wk = 0.0069444 + k( 151) = ( 1.0908249 1.8180414 0.2860863), wk = 0.0069444 + k( 152) = ( 1.2726290 1.9998456 0.2860863), wk = 0.0069444 + k( 153) = ( 0.2424055 0.7272166 0.3814483), wk = 0.0069444 + k( 154) = ( 0.4242097 0.9090207 0.3814483), wk = 0.0069444 + k( 155) = ( 0.6060138 1.0908249 0.3814483), wk = 0.0069444 + k( 156) = ( 0.7878180 1.2726290 0.3814483), wk = 0.0069444 + k( 157) = ( 0.9696221 1.4544332 0.3814483), wk = 0.0069444 + k( 158) = ( 1.1514262 1.6362373 0.3814483), wk = 0.0069444 + k( 159) = ( 1.3332304 1.8180414 0.3814483), wk = 0.0069444 + k( 160) = ( 1.5150345 1.9998456 0.3814483), wk = 0.0069444 + k( 161) = ( 0.4848110 0.7272166 0.4768104), wk = 0.0069444 + k( 162) = ( 0.6666152 0.9090207 0.4768104), wk = 0.0069444 + k( 163) = ( 0.8484193 1.0908249 0.4768104), wk = 0.0069444 + k( 164) = ( 1.0302235 1.2726290 0.4768104), wk = 0.0069444 + k( 165) = ( 1.2120276 1.4544332 0.4768104), wk = 0.0069444 + k( 166) = ( 1.3938318 1.6362373 0.4768104), wk = 0.0069444 + k( 167) = ( 1.5756359 1.8180414 0.4768104), wk = 0.0069444 + k( 168) = ( 1.7574401 1.9998456 0.4768104), wk = 0.0069444 + k( 169) = ( 0.7272166 0.7272166 0.5721725), wk = 0.0069444 + k( 170) = ( 0.9090207 0.9090207 0.5721725), wk = 0.0069444 + k( 171) = ( 1.0908249 1.0908249 0.5721725), wk = 0.0069444 + k( 172) = ( 1.2726290 1.2726290 0.5721725), wk = 0.0069444 + k( 173) = ( 1.4544332 1.4544332 0.5721725), wk = 0.0069444 + k( 174) = ( 1.6362373 1.6362373 0.5721725), wk = 0.0069444 + k( 175) = ( 1.8180414 1.8180414 0.5721725), wk = 0.0069444 + k( 176) = ( 1.9998456 1.9998456 0.5721725), wk = 0.0069444 + k( 177) = ( 0.9696221 0.7272166 0.6675346), wk = 0.0069444 + k( 178) = ( 1.1514262 0.9090207 0.6675346), wk = 0.0069444 + k( 179) = ( 1.3332304 1.0908249 0.6675346), wk = 0.0069444 + k( 180) = ( 1.5150345 1.2726290 0.6675346), wk = 0.0069444 + k( 181) = ( 1.6968387 1.4544332 0.6675346), wk = 0.0069444 + k( 182) = ( 1.8786428 1.6362373 0.6675346), wk = 0.0069444 + k( 183) = ( 2.0604470 1.8180414 0.6675346), wk = 0.0069444 + k( 184) = ( 2.2422511 1.9998456 0.6675346), wk = 0.0069444 + k( 185) = ( 1.2120276 0.7272166 0.7628967), wk = 0.0069444 + k( 186) = ( 1.3938318 0.9090207 0.7628967), wk = 0.0069444 + k( 187) = ( 1.5756359 1.0908249 0.7628967), wk = 0.0069444 + k( 188) = ( 1.7574401 1.2726290 0.7628967), wk = 0.0069444 + k( 189) = ( 1.9392442 1.4544332 0.7628967), wk = 0.0069444 + k( 190) = ( 2.1210483 1.6362373 0.7628967), wk = 0.0069444 + k( 191) = ( 2.3028525 1.8180414 0.7628967), wk = 0.0069444 + k( 192) = ( 2.4846566 1.9998456 0.7628967), wk = 0.0069444 + k( 193) = ( 0.0000000 0.9696221 0.3814483), wk = 0.0069444 + k( 194) = ( 0.1818041 1.1514262 0.3814483), wk = 0.0069444 + k( 195) = ( 0.3636083 1.3332304 0.3814483), wk = 0.0069444 + k( 196) = ( 0.5454124 1.5150345 0.3814483), wk = 0.0069444 + k( 197) = ( 0.7272166 1.6968387 0.3814483), wk = 0.0069444 + k( 198) = ( 0.9090207 1.8786428 0.3814483), wk = 0.0069444 + k( 199) = ( 1.0908249 2.0604470 0.3814483), wk = 0.0069444 + k( 200) = ( 1.2726290 2.2422511 0.3814483), wk = 0.0069444 + k( 201) = ( 0.2424055 0.9696221 0.4768104), wk = 0.0069444 + k( 202) = ( 0.4242097 1.1514262 0.4768104), wk = 0.0069444 + k( 203) = ( 0.6060138 1.3332304 0.4768104), wk = 0.0069444 + k( 204) = ( 0.7878180 1.5150345 0.4768104), wk = 0.0069444 + k( 205) = ( 0.9696221 1.6968387 0.4768104), wk = 0.0069444 + k( 206) = ( 1.1514262 1.8786428 0.4768104), wk = 0.0069444 + k( 207) = ( 1.3332304 2.0604470 0.4768104), wk = 0.0069444 + k( 208) = ( 1.5150345 2.2422511 0.4768104), wk = 0.0069444 + k( 209) = ( 0.4848110 0.9696221 0.5721725), wk = 0.0069444 + k( 210) = ( 0.6666152 1.1514262 0.5721725), wk = 0.0069444 + k( 211) = ( 0.8484193 1.3332304 0.5721725), wk = 0.0069444 + k( 212) = ( 1.0302235 1.5150345 0.5721725), wk = 0.0069444 + k( 213) = ( 1.2120276 1.6968387 0.5721725), wk = 0.0069444 + k( 214) = ( 1.3938318 1.8786428 0.5721725), wk = 0.0069444 + k( 215) = ( 1.5756359 2.0604470 0.5721725), wk = 0.0069444 + k( 216) = ( 1.7574401 2.2422511 0.5721725), wk = 0.0069444 + k( 217) = ( 0.7272166 0.9696221 0.6675346), wk = 0.0069444 + k( 218) = ( 0.9090207 1.1514262 0.6675346), wk = 0.0069444 + k( 219) = ( 1.0908249 1.3332304 0.6675346), wk = 0.0069444 + k( 220) = ( 1.2726290 1.5150345 0.6675346), wk = 0.0069444 + k( 221) = ( 1.4544332 1.6968387 0.6675346), wk = 0.0069444 + k( 222) = ( 1.6362373 1.8786428 0.6675346), wk = 0.0069444 + k( 223) = ( 1.8180414 2.0604470 0.6675346), wk = 0.0069444 + k( 224) = ( 1.9998456 2.2422511 0.6675346), wk = 0.0069444 + k( 225) = ( 0.9696221 0.9696221 0.7628967), wk = 0.0069444 + k( 226) = ( 1.1514262 1.1514262 0.7628967), wk = 0.0069444 + k( 227) = ( 1.3332304 1.3332304 0.7628967), wk = 0.0069444 + k( 228) = ( 1.5150345 1.5150345 0.7628967), wk = 0.0069444 + k( 229) = ( 1.6968387 1.6968387 0.7628967), wk = 0.0069444 + k( 230) = ( 1.8786428 1.8786428 0.7628967), wk = 0.0069444 + k( 231) = ( 2.0604470 2.0604470 0.7628967), wk = 0.0069444 + k( 232) = ( 2.2422511 2.2422511 0.7628967), wk = 0.0069444 + k( 233) = ( 1.2120276 0.9696221 0.8582588), wk = 0.0069444 + k( 234) = ( 1.3938318 1.1514262 0.8582588), wk = 0.0069444 + k( 235) = ( 1.5756359 1.3332304 0.8582588), wk = 0.0069444 + k( 236) = ( 1.7574401 1.5150345 0.8582588), wk = 0.0069444 + k( 237) = ( 1.9392442 1.6968387 0.8582588), wk = 0.0069444 + k( 238) = ( 2.1210483 1.8786428 0.8582588), wk = 0.0069444 + k( 239) = ( 2.3028525 2.0604470 0.8582588), wk = 0.0069444 + k( 240) = ( 2.4846566 2.2422511 0.8582588), wk = 0.0069444 + k( 241) = ( 0.0000000 1.2120276 0.4768104), wk = 0.0069444 + k( 242) = ( 0.1818041 1.3938318 0.4768104), wk = 0.0069444 + k( 243) = ( 0.3636083 1.5756359 0.4768104), wk = 0.0069444 + k( 244) = ( 0.5454124 1.7574401 0.4768104), wk = 0.0069444 + k( 245) = ( 0.7272166 1.9392442 0.4768104), wk = 0.0069444 + k( 246) = ( 0.9090207 2.1210483 0.4768104), wk = 0.0069444 + k( 247) = ( 1.0908249 2.3028525 0.4768104), wk = 0.0069444 + k( 248) = ( 1.2726290 2.4846566 0.4768104), wk = 0.0069444 + k( 249) = ( 0.2424055 1.2120276 0.5721725), wk = 0.0069444 + k( 250) = ( 0.4242097 1.3938318 0.5721725), wk = 0.0069444 + k( 251) = ( 0.6060138 1.5756359 0.5721725), wk = 0.0069444 + k( 252) = ( 0.7878180 1.7574401 0.5721725), wk = 0.0069444 + k( 253) = ( 0.9696221 1.9392442 0.5721725), wk = 0.0069444 + k( 254) = ( 1.1514262 2.1210483 0.5721725), wk = 0.0069444 + k( 255) = ( 1.3332304 2.3028525 0.5721725), wk = 0.0069444 + k( 256) = ( 1.5150345 2.4846566 0.5721725), wk = 0.0069444 + k( 257) = ( 0.4848110 1.2120276 0.6675346), wk = 0.0069444 + k( 258) = ( 0.6666152 1.3938318 0.6675346), wk = 0.0069444 + k( 259) = ( 0.8484193 1.5756359 0.6675346), wk = 0.0069444 + k( 260) = ( 1.0302235 1.7574401 0.6675346), wk = 0.0069444 + k( 261) = ( 1.2120276 1.9392442 0.6675346), wk = 0.0069444 + k( 262) = ( 1.3938318 2.1210483 0.6675346), wk = 0.0069444 + k( 263) = ( 1.5756359 2.3028525 0.6675346), wk = 0.0069444 + k( 264) = ( 1.7574401 2.4846566 0.6675346), wk = 0.0069444 + k( 265) = ( 0.7272166 1.2120276 0.7628967), wk = 0.0069444 + k( 266) = ( 0.9090207 1.3938318 0.7628967), wk = 0.0069444 + k( 267) = ( 1.0908249 1.5756359 0.7628967), wk = 0.0069444 + k( 268) = ( 1.2726290 1.7574401 0.7628967), wk = 0.0069444 + k( 269) = ( 1.4544332 1.9392442 0.7628967), wk = 0.0069444 + k( 270) = ( 1.6362373 2.1210483 0.7628967), wk = 0.0069444 + k( 271) = ( 1.8180414 2.3028525 0.7628967), wk = 0.0069444 + k( 272) = ( 1.9998456 2.4846566 0.7628967), wk = 0.0069444 + k( 273) = ( 0.9696221 1.2120276 0.8582588), wk = 0.0069444 + k( 274) = ( 1.1514262 1.3938318 0.8582588), wk = 0.0069444 + k( 275) = ( 1.3332304 1.5756359 0.8582588), wk = 0.0069444 + k( 276) = ( 1.5150345 1.7574401 0.8582588), wk = 0.0069444 + k( 277) = ( 1.6968387 1.9392442 0.8582588), wk = 0.0069444 + k( 278) = ( 1.8786428 2.1210483 0.8582588), wk = 0.0069444 + k( 279) = ( 2.0604470 2.3028525 0.8582588), wk = 0.0069444 + k( 280) = ( 2.2422511 2.4846566 0.8582588), wk = 0.0069444 + k( 281) = ( 1.2120276 1.2120276 0.9536208), wk = 0.0069444 + k( 282) = ( 1.3938318 1.3938318 0.9536208), wk = 0.0069444 + k( 283) = ( 1.5756359 1.5756359 0.9536208), wk = 0.0069444 + k( 284) = ( 1.7574401 1.7574401 0.9536208), wk = 0.0069444 + k( 285) = ( 1.9392442 1.9392442 0.9536208), wk = 0.0069444 + k( 286) = ( 2.1210483 2.1210483 0.9536208), wk = 0.0069444 + k( 287) = ( 2.3028525 2.3028525 0.9536208), wk = 0.0069444 + k( 288) = ( 2.4846566 2.4846566 0.9536208), wk = 0.0069444 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 + k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0069444 + k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0069444 + k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0069444 + k( 5) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0069444 + k( 6) = ( 0.0000000 0.0000000 0.6250000), wk = 0.0069444 + k( 7) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0069444 + k( 8) = ( 0.0000000 0.0000000 0.8750000), wk = 0.0069444 + k( 9) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0069444 + k( 10) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0069444 + k( 11) = ( -0.0000000 0.1666667 0.2500000), wk = 0.0069444 + k( 12) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0069444 + k( 13) = ( 0.0000000 0.1666667 0.5000000), wk = 0.0069444 + k( 14) = ( 0.0000000 0.1666667 0.6250000), wk = 0.0069444 + k( 15) = ( 0.0000000 0.1666667 0.7500000), wk = 0.0069444 + k( 16) = ( 0.0000000 0.1666667 0.8750000), wk = 0.0069444 + k( 17) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0069444 + k( 18) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0069444 + k( 19) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0069444 + k( 20) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0069444 + k( 21) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0069444 + k( 22) = ( 0.0000000 0.3333333 0.6250000), wk = 0.0069444 + k( 23) = ( 0.0000000 0.3333333 0.7500000), wk = 0.0069444 + k( 24) = ( 0.0000000 0.3333333 0.8750000), wk = 0.0069444 + k( 25) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0069444 + k( 26) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0069444 + k( 27) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0069444 + k( 28) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0069444 + k( 29) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0069444 + k( 30) = ( 0.0000000 0.5000000 0.6250000), wk = 0.0069444 + k( 31) = ( 0.0000000 0.5000000 0.7500000), wk = 0.0069444 + k( 32) = ( 0.0000000 0.5000000 0.8750000), wk = 0.0069444 + k( 33) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0069444 + k( 34) = ( 0.0000000 0.6666667 0.1250000), wk = 0.0069444 + k( 35) = ( 0.0000000 0.6666667 0.2500000), wk = 0.0069444 + k( 36) = ( 0.0000000 0.6666667 0.3750000), wk = 0.0069444 + k( 37) = ( 0.0000000 0.6666667 0.5000000), wk = 0.0069444 + k( 38) = ( 0.0000000 0.6666667 0.6250000), wk = 0.0069444 + k( 39) = ( 0.0000000 0.6666667 0.7500000), wk = 0.0069444 + k( 40) = ( 0.0000000 0.6666667 0.8750000), wk = 0.0069444 + k( 41) = ( 0.0000000 0.8333333 -0.0000000), wk = 0.0069444 + k( 42) = ( 0.0000000 0.8333333 0.1250000), wk = 0.0069444 + k( 43) = ( -0.0000000 0.8333333 0.2500000), wk = 0.0069444 + k( 44) = ( 0.0000000 0.8333333 0.3750000), wk = 0.0069444 + k( 45) = ( 0.0000000 0.8333333 0.5000000), wk = 0.0069444 + k( 46) = ( 0.0000000 0.8333333 0.6250000), wk = 0.0069444 + k( 47) = ( 0.0000000 0.8333333 0.7500000), wk = 0.0069444 + k( 48) = ( 0.0000000 0.8333333 0.8750000), wk = 0.0069444 + k( 49) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0069444 + k( 50) = ( 0.1666667 0.0000000 0.1250000), wk = 0.0069444 + k( 51) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0069444 + k( 52) = ( 0.1666667 0.0000000 0.3750000), wk = 0.0069444 + k( 53) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0069444 + k( 54) = ( 0.1666667 0.0000000 0.6250000), wk = 0.0069444 + k( 55) = ( 0.1666667 0.0000000 0.7500000), wk = 0.0069444 + k( 56) = ( 0.1666667 0.0000000 0.8750000), wk = 0.0069444 + k( 57) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0069444 + k( 58) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0069444 + k( 59) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0069444 + k( 60) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0069444 + k( 61) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0069444 + k( 62) = ( 0.1666667 0.1666667 0.6250000), wk = 0.0069444 + k( 63) = ( 0.1666667 0.1666667 0.7500000), wk = 0.0069444 + k( 64) = ( 0.1666667 0.1666667 0.8750000), wk = 0.0069444 + k( 65) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0069444 + k( 66) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0069444 + k( 67) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0069444 + k( 68) = ( 0.1666667 0.3333333 0.3750000), wk = 0.0069444 + k( 69) = ( 0.1666667 0.3333333 0.5000000), wk = 0.0069444 + k( 70) = ( 0.1666667 0.3333333 0.6250000), wk = 0.0069444 + k( 71) = ( 0.1666667 0.3333333 0.7500000), wk = 0.0069444 + k( 72) = ( 0.1666667 0.3333333 0.8750000), wk = 0.0069444 + k( 73) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0069444 + k( 74) = ( 0.1666667 0.5000000 0.1250000), wk = 0.0069444 + k( 75) = ( 0.1666667 0.5000000 0.2500000), wk = 0.0069444 + k( 76) = ( 0.1666667 0.5000000 0.3750000), wk = 0.0069444 + k( 77) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0069444 + k( 78) = ( 0.1666667 0.5000000 0.6250000), wk = 0.0069444 + k( 79) = ( 0.1666667 0.5000000 0.7500000), wk = 0.0069444 + k( 80) = ( 0.1666667 0.5000000 0.8750000), wk = 0.0069444 + k( 81) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0069444 + k( 82) = ( 0.1666667 0.6666667 0.1250000), wk = 0.0069444 + k( 83) = ( 0.1666667 0.6666667 0.2500000), wk = 0.0069444 + k( 84) = ( 0.1666667 0.6666667 0.3750000), wk = 0.0069444 + k( 85) = ( 0.1666667 0.6666667 0.5000000), wk = 0.0069444 + k( 86) = ( 0.1666667 0.6666667 0.6250000), wk = 0.0069444 + k( 87) = ( 0.1666667 0.6666667 0.7500000), wk = 0.0069444 + k( 88) = ( 0.1666667 0.6666667 0.8750000), wk = 0.0069444 + k( 89) = ( 0.1666667 0.8333333 -0.0000000), wk = 0.0069444 + k( 90) = ( 0.1666667 0.8333333 0.1250000), wk = 0.0069444 + k( 91) = ( 0.1666667 0.8333333 0.2500000), wk = 0.0069444 + k( 92) = ( 0.1666667 0.8333333 0.3750000), wk = 0.0069444 + k( 93) = ( 0.1666667 0.8333333 0.5000000), wk = 0.0069444 + k( 94) = ( 0.1666667 0.8333333 0.6250000), wk = 0.0069444 + k( 95) = ( 0.1666667 0.8333333 0.7500000), wk = 0.0069444 + k( 96) = ( 0.1666667 0.8333333 0.8750000), wk = 0.0069444 + k( 97) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0069444 + k( 98) = ( 0.3333333 0.0000000 0.1250000), wk = 0.0069444 + k( 99) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0069444 + k( 100) = ( 0.3333333 0.0000000 0.3750000), wk = 0.0069444 + k( 101) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0069444 + k( 102) = ( 0.3333333 0.0000000 0.6250000), wk = 0.0069444 + k( 103) = ( 0.3333333 0.0000000 0.7500000), wk = 0.0069444 + k( 104) = ( 0.3333333 0.0000000 0.8750000), wk = 0.0069444 + k( 105) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0069444 + k( 106) = ( 0.3333333 0.1666667 0.1250000), wk = 0.0069444 + k( 107) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0069444 + k( 108) = ( 0.3333333 0.1666667 0.3750000), wk = 0.0069444 + k( 109) = ( 0.3333333 0.1666667 0.5000000), wk = 0.0069444 + k( 110) = ( 0.3333333 0.1666667 0.6250000), wk = 0.0069444 + k( 111) = ( 0.3333333 0.1666667 0.7500000), wk = 0.0069444 + k( 112) = ( 0.3333333 0.1666667 0.8750000), wk = 0.0069444 + k( 113) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0069444 + k( 114) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0069444 + k( 115) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 + k( 116) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0069444 + k( 117) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0069444 + k( 118) = ( 0.3333333 0.3333333 0.6250000), wk = 0.0069444 + k( 119) = ( 0.3333333 0.3333333 0.7500000), wk = 0.0069444 + k( 120) = ( 0.3333333 0.3333333 0.8750000), wk = 0.0069444 + k( 121) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0069444 + k( 122) = ( 0.3333333 0.5000000 0.1250000), wk = 0.0069444 + k( 123) = ( 0.3333333 0.5000000 0.2500000), wk = 0.0069444 + k( 124) = ( 0.3333333 0.5000000 0.3750000), wk = 0.0069444 + k( 125) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0069444 + k( 126) = ( 0.3333333 0.5000000 0.6250000), wk = 0.0069444 + k( 127) = ( 0.3333333 0.5000000 0.7500000), wk = 0.0069444 + k( 128) = ( 0.3333333 0.5000000 0.8750000), wk = 0.0069444 + k( 129) = ( 0.3333333 0.6666667 -0.0000000), wk = 0.0069444 + k( 130) = ( 0.3333333 0.6666667 0.1250000), wk = 0.0069444 + k( 131) = ( 0.3333333 0.6666667 0.2500000), wk = 0.0069444 + k( 132) = ( 0.3333333 0.6666667 0.3750000), wk = 0.0069444 + k( 133) = ( 0.3333333 0.6666667 0.5000000), wk = 0.0069444 + k( 134) = ( 0.3333333 0.6666667 0.6250000), wk = 0.0069444 + k( 135) = ( 0.3333333 0.6666667 0.7500000), wk = 0.0069444 + k( 136) = ( 0.3333333 0.6666667 0.8750000), wk = 0.0069444 + k( 137) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0069444 + k( 138) = ( 0.3333333 0.8333333 0.1250000), wk = 0.0069444 + k( 139) = ( 0.3333333 0.8333333 0.2500000), wk = 0.0069444 + k( 140) = ( 0.3333333 0.8333333 0.3750000), wk = 0.0069444 + k( 141) = ( 0.3333333 0.8333333 0.5000000), wk = 0.0069444 + k( 142) = ( 0.3333333 0.8333333 0.6250000), wk = 0.0069444 + k( 143) = ( 0.3333333 0.8333333 0.7500000), wk = 0.0069444 + k( 144) = ( 0.3333333 0.8333333 0.8750000), wk = 0.0069444 + k( 145) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0069444 + k( 146) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0069444 + k( 147) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0069444 + k( 148) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0069444 + k( 149) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0069444 + k( 150) = ( 0.5000000 0.0000000 0.6250000), wk = 0.0069444 + k( 151) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0069444 + k( 152) = ( 0.5000000 0.0000000 0.8750000), wk = 0.0069444 + k( 153) = ( 0.5000000 0.1666667 -0.0000000), wk = 0.0069444 + k( 154) = ( 0.5000000 0.1666667 0.1250000), wk = 0.0069444 + k( 155) = ( 0.5000000 0.1666667 0.2500000), wk = 0.0069444 + k( 156) = ( 0.5000000 0.1666667 0.3750000), wk = 0.0069444 + k( 157) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0069444 + k( 158) = ( 0.5000000 0.1666667 0.6250000), wk = 0.0069444 + k( 159) = ( 0.5000000 0.1666667 0.7500000), wk = 0.0069444 + k( 160) = ( 0.5000000 0.1666667 0.8750000), wk = 0.0069444 + k( 161) = ( 0.5000000 0.3333333 -0.0000000), wk = 0.0069444 + k( 162) = ( 0.5000000 0.3333333 0.1250000), wk = 0.0069444 + k( 163) = ( 0.5000000 0.3333333 0.2500000), wk = 0.0069444 + k( 164) = ( 0.5000000 0.3333333 0.3750000), wk = 0.0069444 + k( 165) = ( 0.5000000 0.3333333 0.5000000), wk = 0.0069444 + k( 166) = ( 0.5000000 0.3333333 0.6250000), wk = 0.0069444 + k( 167) = ( 0.5000000 0.3333333 0.7500000), wk = 0.0069444 + k( 168) = ( 0.5000000 0.3333333 0.8750000), wk = 0.0069444 + k( 169) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0069444 + k( 170) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0069444 + k( 171) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0069444 + k( 172) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0069444 + k( 173) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0069444 + k( 174) = ( 0.5000000 0.5000000 0.6250000), wk = 0.0069444 + k( 175) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0069444 + k( 176) = ( 0.5000000 0.5000000 0.8750000), wk = 0.0069444 + k( 177) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0069444 + k( 178) = ( 0.5000000 0.6666667 0.1250000), wk = 0.0069444 + k( 179) = ( 0.5000000 0.6666667 0.2500000), wk = 0.0069444 + k( 180) = ( 0.5000000 0.6666667 0.3750000), wk = 0.0069444 + k( 181) = ( 0.5000000 0.6666667 0.5000000), wk = 0.0069444 + k( 182) = ( 0.5000000 0.6666667 0.6250000), wk = 0.0069444 + k( 183) = ( 0.5000000 0.6666667 0.7500000), wk = 0.0069444 + k( 184) = ( 0.5000000 0.6666667 0.8750000), wk = 0.0069444 + k( 185) = ( 0.5000000 0.8333333 -0.0000000), wk = 0.0069444 + k( 186) = ( 0.5000000 0.8333333 0.1250000), wk = 0.0069444 + k( 187) = ( 0.5000000 0.8333333 0.2500000), wk = 0.0069444 + k( 188) = ( 0.5000000 0.8333333 0.3750000), wk = 0.0069444 + k( 189) = ( 0.5000000 0.8333333 0.5000000), wk = 0.0069444 + k( 190) = ( 0.5000000 0.8333333 0.6250000), wk = 0.0069444 + k( 191) = ( 0.5000000 0.8333333 0.7500000), wk = 0.0069444 + k( 192) = ( 0.5000000 0.8333333 0.8750000), wk = 0.0069444 + k( 193) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0069444 + k( 194) = ( 0.6666667 0.0000000 0.1250000), wk = 0.0069444 + k( 195) = ( 0.6666667 0.0000000 0.2500000), wk = 0.0069444 + k( 196) = ( 0.6666667 0.0000000 0.3750000), wk = 0.0069444 + k( 197) = ( 0.6666667 0.0000000 0.5000000), wk = 0.0069444 + k( 198) = ( 0.6666667 0.0000000 0.6250000), wk = 0.0069444 + k( 199) = ( 0.6666667 0.0000000 0.7500000), wk = 0.0069444 + k( 200) = ( 0.6666667 0.0000000 0.8750000), wk = 0.0069444 + k( 201) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0069444 + k( 202) = ( 0.6666667 0.1666667 0.1250000), wk = 0.0069444 + k( 203) = ( 0.6666667 0.1666667 0.2500000), wk = 0.0069444 + k( 204) = ( 0.6666667 0.1666667 0.3750000), wk = 0.0069444 + k( 205) = ( 0.6666667 0.1666667 0.5000000), wk = 0.0069444 + k( 206) = ( 0.6666667 0.1666667 0.6250000), wk = 0.0069444 + k( 207) = ( 0.6666667 0.1666667 0.7500000), wk = 0.0069444 + k( 208) = ( 0.6666667 0.1666667 0.8750000), wk = 0.0069444 + k( 209) = ( 0.6666667 0.3333333 -0.0000000), wk = 0.0069444 + k( 210) = ( 0.6666667 0.3333333 0.1250000), wk = 0.0069444 + k( 211) = ( 0.6666667 0.3333333 0.2500000), wk = 0.0069444 + k( 212) = ( 0.6666667 0.3333333 0.3750000), wk = 0.0069444 + k( 213) = ( 0.6666667 0.3333333 0.5000000), wk = 0.0069444 + k( 214) = ( 0.6666667 0.3333333 0.6250000), wk = 0.0069444 + k( 215) = ( 0.6666667 0.3333333 0.7500000), wk = 0.0069444 + k( 216) = ( 0.6666667 0.3333333 0.8750000), wk = 0.0069444 + k( 217) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0069444 + k( 218) = ( 0.6666667 0.5000000 0.1250000), wk = 0.0069444 + k( 219) = ( 0.6666667 0.5000000 0.2500000), wk = 0.0069444 + k( 220) = ( 0.6666667 0.5000000 0.3750000), wk = 0.0069444 + k( 221) = ( 0.6666667 0.5000000 0.5000000), wk = 0.0069444 + k( 222) = ( 0.6666667 0.5000000 0.6250000), wk = 0.0069444 + k( 223) = ( 0.6666667 0.5000000 0.7500000), wk = 0.0069444 + k( 224) = ( 0.6666667 0.5000000 0.8750000), wk = 0.0069444 + k( 225) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0069444 + k( 226) = ( 0.6666667 0.6666667 0.1250000), wk = 0.0069444 + k( 227) = ( 0.6666667 0.6666667 0.2500000), wk = 0.0069444 + k( 228) = ( 0.6666667 0.6666667 0.3750000), wk = 0.0069444 + k( 229) = ( 0.6666667 0.6666667 0.5000000), wk = 0.0069444 + k( 230) = ( 0.6666667 0.6666667 0.6250000), wk = 0.0069444 + k( 231) = ( 0.6666667 0.6666667 0.7500000), wk = 0.0069444 + k( 232) = ( 0.6666667 0.6666667 0.8750000), wk = 0.0069444 + k( 233) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0069444 + k( 234) = ( 0.6666667 0.8333333 0.1250000), wk = 0.0069444 + k( 235) = ( 0.6666667 0.8333333 0.2500000), wk = 0.0069444 + k( 236) = ( 0.6666667 0.8333333 0.3750000), wk = 0.0069444 + k( 237) = ( 0.6666667 0.8333333 0.5000000), wk = 0.0069444 + k( 238) = ( 0.6666667 0.8333333 0.6250000), wk = 0.0069444 + k( 239) = ( 0.6666667 0.8333333 0.7500000), wk = 0.0069444 + k( 240) = ( 0.6666667 0.8333333 0.8750000), wk = 0.0069444 + k( 241) = ( 0.8333333 0.0000000 -0.0000000), wk = 0.0069444 + k( 242) = ( 0.8333333 0.0000000 0.1250000), wk = 0.0069444 + k( 243) = ( 0.8333333 -0.0000000 0.2500000), wk = 0.0069444 + k( 244) = ( 0.8333333 0.0000000 0.3750000), wk = 0.0069444 + k( 245) = ( 0.8333333 0.0000000 0.5000000), wk = 0.0069444 + k( 246) = ( 0.8333333 0.0000000 0.6250000), wk = 0.0069444 + k( 247) = ( 0.8333333 0.0000000 0.7500000), wk = 0.0069444 + k( 248) = ( 0.8333333 0.0000000 0.8750000), wk = 0.0069444 + k( 249) = ( 0.8333333 0.1666667 -0.0000000), wk = 0.0069444 + k( 250) = ( 0.8333333 0.1666667 0.1250000), wk = 0.0069444 + k( 251) = ( 0.8333333 0.1666667 0.2500000), wk = 0.0069444 + k( 252) = ( 0.8333333 0.1666667 0.3750000), wk = 0.0069444 + k( 253) = ( 0.8333333 0.1666667 0.5000000), wk = 0.0069444 + k( 254) = ( 0.8333333 0.1666667 0.6250000), wk = 0.0069444 + k( 255) = ( 0.8333333 0.1666667 0.7500000), wk = 0.0069444 + k( 256) = ( 0.8333333 0.1666667 0.8750000), wk = 0.0069444 + k( 257) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0069444 + k( 258) = ( 0.8333333 0.3333333 0.1250000), wk = 0.0069444 + k( 259) = ( 0.8333333 0.3333333 0.2500000), wk = 0.0069444 + k( 260) = ( 0.8333333 0.3333333 0.3750000), wk = 0.0069444 + k( 261) = ( 0.8333333 0.3333333 0.5000000), wk = 0.0069444 + k( 262) = ( 0.8333333 0.3333333 0.6250000), wk = 0.0069444 + k( 263) = ( 0.8333333 0.3333333 0.7500000), wk = 0.0069444 + k( 264) = ( 0.8333333 0.3333333 0.8750000), wk = 0.0069444 + k( 265) = ( 0.8333333 0.5000000 -0.0000000), wk = 0.0069444 + k( 266) = ( 0.8333333 0.5000000 0.1250000), wk = 0.0069444 + k( 267) = ( 0.8333333 0.5000000 0.2500000), wk = 0.0069444 + k( 268) = ( 0.8333333 0.5000000 0.3750000), wk = 0.0069444 + k( 269) = ( 0.8333333 0.5000000 0.5000000), wk = 0.0069444 + k( 270) = ( 0.8333333 0.5000000 0.6250000), wk = 0.0069444 + k( 271) = ( 0.8333333 0.5000000 0.7500000), wk = 0.0069444 + k( 272) = ( 0.8333333 0.5000000 0.8750000), wk = 0.0069444 + k( 273) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0069444 + k( 274) = ( 0.8333333 0.6666667 0.1250000), wk = 0.0069444 + k( 275) = ( 0.8333333 0.6666667 0.2500000), wk = 0.0069444 + k( 276) = ( 0.8333333 0.6666667 0.3750000), wk = 0.0069444 + k( 277) = ( 0.8333333 0.6666667 0.5000000), wk = 0.0069444 + k( 278) = ( 0.8333333 0.6666667 0.6250000), wk = 0.0069444 + k( 279) = ( 0.8333333 0.6666667 0.7500000), wk = 0.0069444 + k( 280) = ( 0.8333333 0.6666667 0.8750000), wk = 0.0069444 + k( 281) = ( 0.8333333 0.8333333 -0.0000000), wk = 0.0069444 + k( 282) = ( 0.8333333 0.8333333 0.1250000), wk = 0.0069444 + k( 283) = ( 0.8333333 0.8333333 0.2500000), wk = 0.0069444 + k( 284) = ( 0.8333333 0.8333333 0.3750000), wk = 0.0069444 + k( 285) = ( 0.8333333 0.8333333 0.5000000), wk = 0.0069444 + k( 286) = ( 0.8333333 0.8333333 0.6250000), wk = 0.0069444 + k( 287) = ( 0.8333333 0.8333333 0.7500000), wk = 0.0069444 + k( 288) = ( 0.8333333 0.8333333 0.8750000), wk = 0.0069444 + + Dense grid: 62693 G-vectors FFT dimensions: ( 72, 72, 72) + + Smooth grid: 22157 G-vectors FFT dimensions: ( 48, 48, 48) + + Dynamical RAM for wfc: 0.72 MB + + Dynamical RAM for wfc (w. buffer): 0.72 MB + + Dynamical RAM for str. fact: 0.96 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 1.44 MB + + Dynamical RAM for qrad: 3.21 MB + + Dynamical RAM for rho,v,vnew: 5.71 MB + + Dynamical RAM for G-vectors: 1.88 MB + + Dynamical RAM for h,s,v(r/c): 0.21 MB + + Dynamical RAM for : 0.04 MB + + Dynamical RAM for psi: 1.44 MB + + Dynamical RAM for hpsi: 1.44 MB + + Dynamical RAM for spsi: 1.44 MB + + Dynamical RAM for wfcinit/wfcrot: 1.46 MB + + Dynamical RAM for addusdens: 23.08 MB + + Estimated static dynamical RAM per process > 22.46 MB + + Estimated max dynamical RAM per process > 45.54 MB + + Estimated total dynamical RAM > 364.31 MB + + Check: negative core charge= -0.000006 + + The potential is recalculated from file : + ./out/TiO2.save/charge-density + + + negative rho (up, down): 2.100E-03 0.000E+00 + Starting wfcs are 36 randomized atomic wfcs + Checking if some PAW data can be deallocated... + PAW data deallocated on 4 nodes for type: 2 + + Band Structure Calculation + Davidson diagonalization with overlap + + Computing kpt #: 1 of 72 on this pool + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 2 of 72 on this pool + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 3 of 72 on this pool + total cpu time spent up to now is 3.6 secs + + Computing kpt #: 4 of 72 on this pool + total cpu time spent up to now is 4.3 secs + + Computing kpt #: 5 of 72 on this pool + total cpu time spent up to now is 5.1 secs + + Computing kpt #: 6 of 72 on this pool + total cpu time spent up to now is 5.9 secs + + Computing kpt #: 7 of 72 on this pool + total cpu time spent up to now is 6.7 secs + + Computing kpt #: 8 of 72 on this pool + total cpu time spent up to now is 7.5 secs + + Computing kpt #: 9 of 72 on this pool + total cpu time spent up to now is 8.3 secs + + Computing kpt #: 10 of 72 on this pool + total cpu time spent up to now is 9.1 secs + + Computing kpt #: 11 of 72 on this pool + total cpu time spent up to now is 9.9 secs + + Computing kpt #: 12 of 72 on this pool + total cpu time spent up to now is 10.7 secs + + Computing kpt #: 13 of 72 on this pool + total cpu time spent up to now is 11.4 secs + + Computing kpt #: 14 of 72 on this pool + total cpu time spent up to now is 12.2 secs + + Computing kpt #: 15 of 72 on this pool + total cpu time spent up to now is 13.0 secs + + Computing kpt #: 16 of 72 on this pool + total cpu time spent up to now is 13.8 secs + + Computing kpt #: 17 of 72 on this pool + total cpu time spent up to now is 14.6 secs + + Computing kpt #: 18 of 72 on this pool + total cpu time spent up to now is 15.3 secs + + Computing kpt #: 19 of 72 on this pool + total cpu time spent up to now is 16.1 secs + + Computing kpt #: 20 of 72 on this pool + total cpu time spent up to now is 16.9 secs + + Computing kpt #: 21 of 72 on this pool + total cpu time spent up to now is 17.7 secs + + Computing kpt #: 22 of 72 on this pool + total cpu time spent up to now is 18.5 secs + + Computing kpt #: 23 of 72 on this pool + total cpu time spent up to now is 19.3 secs + + Computing kpt #: 24 of 72 on this pool + total cpu time spent up to now is 20.1 secs + + Computing kpt #: 25 of 72 on this pool + total cpu time spent up to now is 20.9 secs + + Computing kpt #: 26 of 72 on this pool + total cpu time spent up to now is 21.7 secs + + Computing kpt #: 27 of 72 on this pool + total cpu time spent up to now is 22.5 secs + + Computing kpt #: 28 of 72 on this pool + total cpu time spent up to now is 23.3 secs + + Computing kpt #: 29 of 72 on this pool + total cpu time spent up to now is 24.1 secs + + Computing kpt #: 30 of 72 on this pool + total cpu time spent up to now is 24.9 secs + + Computing kpt #: 31 of 72 on this pool + total cpu time spent up to now is 25.8 secs + + Computing kpt #: 32 of 72 on this pool + total cpu time spent up to now is 26.6 secs + + Computing kpt #: 33 of 72 on this pool + total cpu time spent up to now is 27.4 secs + + Computing kpt #: 34 of 72 on this pool + total cpu time spent up to now is 28.2 secs + + Computing kpt #: 35 of 72 on this pool + total cpu time spent up to now is 29.0 secs + + Computing kpt #: 36 of 72 on this pool + total cpu time spent up to now is 29.7 secs + + Computing kpt #: 37 of 72 on this pool + total cpu time spent up to now is 30.5 secs + + Computing kpt #: 38 of 72 on this pool + total cpu time spent up to now is 31.3 secs + + Computing kpt #: 39 of 72 on this pool + total cpu time spent up to now is 32.1 secs + + Computing kpt #: 40 of 72 on this pool + total cpu time spent up to now is 32.9 secs + + Computing kpt #: 41 of 72 on this pool + total cpu time spent up to now is 33.7 secs + + Computing kpt #: 42 of 72 on this pool + total cpu time spent up to now is 34.6 secs + + Computing kpt #: 43 of 72 on this pool + total cpu time spent up to now is 35.4 secs + + Computing kpt #: 44 of 72 on this pool + total cpu time spent up to now is 36.2 secs + + Computing kpt #: 45 of 72 on this pool + total cpu time spent up to now is 37.1 secs + + Computing kpt #: 46 of 72 on this pool + total cpu time spent up to now is 37.9 secs + + Computing kpt #: 47 of 72 on this pool + total cpu time spent up to now is 38.6 secs + + Computing kpt #: 48 of 72 on this pool + total cpu time spent up to now is 39.4 secs + + Computing kpt #: 49 of 72 on this pool + total cpu time spent up to now is 40.2 secs + + Computing kpt #: 50 of 72 on this pool + total cpu time spent up to now is 41.1 secs + + Computing kpt #: 51 of 72 on this pool + total cpu time spent up to now is 41.9 secs + + Computing kpt #: 52 of 72 on this pool + total cpu time spent up to now is 42.7 secs + + Computing kpt #: 53 of 72 on this pool + total cpu time spent up to now is 43.4 secs + + Computing kpt #: 54 of 72 on this pool + total cpu time spent up to now is 44.3 secs + + Computing kpt #: 55 of 72 on this pool + total cpu time spent up to now is 45.1 secs + + Computing kpt #: 56 of 72 on this pool + total cpu time spent up to now is 45.9 secs + + Computing kpt #: 57 of 72 on this pool + total cpu time spent up to now is 46.7 secs + + Computing kpt #: 58 of 72 on this pool + total cpu time spent up to now is 47.5 secs + + Computing kpt #: 59 of 72 on this pool + total cpu time spent up to now is 48.3 secs + + Computing kpt #: 60 of 72 on this pool + total cpu time spent up to now is 49.1 secs + + Computing kpt #: 61 of 72 on this pool + total cpu time spent up to now is 49.9 secs + + Computing kpt #: 62 of 72 on this pool + total cpu time spent up to now is 50.6 secs + + Computing kpt #: 63 of 72 on this pool + total cpu time spent up to now is 51.4 secs + + Computing kpt #: 64 of 72 on this pool + total cpu time spent up to now is 52.2 secs + + Computing kpt #: 65 of 72 on this pool + total cpu time spent up to now is 53.1 secs + + Computing kpt #: 66 of 72 on this pool + total cpu time spent up to now is 53.9 secs + + Computing kpt #: 67 of 72 on this pool + total cpu time spent up to now is 54.7 secs + + Computing kpt #: 68 of 72 on this pool + total cpu time spent up to now is 55.5 secs + + Computing kpt #: 69 of 72 on this pool + total cpu time spent up to now is 56.3 secs + + Computing kpt #: 70 of 72 on this pool + total cpu time spent up to now is 57.1 secs + + Computing kpt #: 71 of 72 on this pool + total cpu time spent up to now is 58.0 secs + + Computing kpt #: 72 of 72 on this pool + total cpu time spent up to now is 58.8 secs + + ethr = 2.08E-13, avg # of iterations = 26.5 + + total cpu time spent up to now is 58.8 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 2745 PWs) bands (ev): + + -49.0068 -48.9485 -25.5953 -25.3589 -25.3589 -25.2897 -25.2897 -25.2044 + -10.4640 -9.4158 -9.3013 -8.9376 3.1336 3.2452 3.2453 3.6288 + 5.0262 5.0262 5.0862 6.3077 6.3077 6.3098 6.6428 6.6428 + 9.1874 9.9136 11.1089 11.1089 11.1295 11.1295 12.1946 12.3723 + 12.4651 13.3681 + + k = 0.1818 0.1818 0.0000 ( 2781 PWs) bands (ev): + + -49.0039 -48.9500 -25.5935 -25.3862 -25.3685 -25.3056 -25.2901 -25.2001 + -10.3139 -9.3254 -9.2379 -8.8957 2.9429 3.0780 3.1050 3.6514 + 4.7315 5.1447 5.2349 5.9476 5.9849 5.9890 6.3759 6.8113 + 9.8111 9.9947 10.5419 10.8588 10.8830 11.0869 12.5500 12.9519 + 13.0935 13.6008 + + k = 0.3636 0.3636 0.0000 ( 2777 PWs) bands (ev): + + -48.9960 -48.9547 -25.5888 -25.4465 -25.3906 -25.3443 -25.2857 -25.2009 + -9.9196 -9.1217 -9.0734 -8.7992 2.4904 2.7693 3.0052 3.8308 + 4.2334 4.5839 4.7036 5.1000 5.3086 6.1153 6.5022 6.8739 + 10.0255 10.2037 10.5973 10.7986 10.8512 11.3990 12.8396 13.7966 + 13.9286 14.0055 + + k = 0.5454 0.5454 0.0000 ( 2790 PWs) bands (ev): + + -48.9849 -48.9626 -25.5790 -25.5090 -25.4092 -25.3851 -25.2692 -25.2165 + -9.4374 -8.9791 -8.8787 -8.7228 2.3556 2.6380 2.8478 3.5847 + 3.7430 3.8143 4.2792 4.3118 4.9211 5.8992 6.6723 7.0614 + 10.1629 10.5296 10.5323 10.9092 11.6351 11.8475 13.1817 13.9257 + 14.1825 14.5746 + + k = 0.7272 0.7272 0.0000 ( 2800 PWs) bands (ev): + + -48.9731 -48.9731 -25.5547 -25.5547 -25.4093 -25.4092 -25.2427 -25.2427 + -9.0747 -9.0747 -8.7430 -8.7430 2.6417 2.6417 2.8942 2.8942 + 3.3043 3.3043 4.4558 4.4558 5.0348 5.0348 7.0468 7.0468 + 10.3871 10.3871 10.8770 10.8770 11.9936 11.9936 13.6033 13.6033 + 14.5018 14.5018 + + k = 0.9090 0.9090 0.0000 ( 2790 PWs) bands (ev): + + -48.9849 -48.9626 -25.5790 -25.5090 -25.4092 -25.3851 -25.2692 -25.2165 + -9.4374 -8.9791 -8.8787 -8.7228 2.3556 2.6380 2.8478 3.5847 + 3.7430 3.8143 4.2792 4.3118 4.9211 5.8992 6.6723 7.0614 + 10.1629 10.5296 10.5323 10.9092 11.6351 11.8475 13.1817 13.9257 + 14.1825 14.5746 + + k = 1.0908 1.0908 0.0000 ( 2777 PWs) bands (ev): + + -48.9960 -48.9547 -25.5888 -25.4465 -25.3906 -25.3443 -25.2857 -25.2009 + -9.9196 -9.1217 -9.0734 -8.7992 2.4904 2.7693 3.0052 3.8308 + 4.2334 4.5839 4.7036 5.1000 5.3086 6.1153 6.5022 6.8739 + 10.0255 10.2037 10.5973 10.7986 10.8512 11.3990 12.8396 13.7966 + 13.9286 14.0055 + + k = 1.2726 1.2726 0.0000 ( 2781 PWs) bands (ev): + + -49.0039 -48.9500 -25.5935 -25.3862 -25.3685 -25.3056 -25.2901 -25.2001 + -10.3139 -9.3254 -9.2379 -8.8957 2.9429 3.0780 3.1050 3.6514 + 4.7315 5.1447 5.2349 5.9476 5.9849 5.9890 6.3759 6.8113 + 9.8111 9.9947 10.5419 10.8588 10.8830 11.0869 12.5500 12.9519 + 13.0935 13.6008 + + k = 0.2424 0.0000 0.0954 ( 2766 PWs) bands (ev): + + -49.0034 -48.9508 -25.5880 -25.3920 -25.3612 -25.3034 -25.2857 -25.2072 + -10.3197 -9.3417 -9.2563 -8.9083 2.8578 3.1385 3.2697 3.6139 + 4.8823 4.9842 5.2414 5.7517 6.0913 6.3195 6.3568 6.6536 + 9.7548 10.0307 10.5567 10.7717 11.0360 11.2870 12.3623 12.7403 + 13.0365 13.6543 + + k = 0.4242 0.1818 0.0954 ( 2780 PWs) bands (ev): + + -48.9975 -48.9543 -25.5858 -25.4397 -25.3752 -25.3307 -25.2837 -25.2064 + -10.0448 -9.1993 -9.1137 -8.8311 2.5135 3.0558 3.0896 3.6692 + 4.2566 4.6883 5.1250 5.2990 5.6746 5.9661 6.4091 6.7013 + 10.0894 10.3162 10.5410 10.7707 10.8275 11.3515 12.6504 13.4748 + 13.5909 13.9472 + + k = 0.6060 0.3636 0.0954 ( 2768 PWs) bands (ev): + + -48.9881 -48.9607 -25.5785 -25.4909 -25.3997 -25.3667 -25.2741 -25.2155 + -9.6341 -9.0350 -8.9175 -8.7833 2.4644 2.7180 2.9266 3.3925 + 3.9064 4.1491 4.4441 4.8438 5.0197 6.2042 6.4344 6.8527 + 10.1375 10.3242 10.6448 10.8506 11.3995 11.6617 13.0179 13.8297 + 14.1448 14.3143 + + k = 0.7878 0.5454 0.0954 ( 2793 PWs) bands (ev): + + -48.9775 -48.9694 -25.5590 -25.5349 -25.4097 -25.3958 -25.2533 -25.2356 + -9.2399 -9.0462 -8.7948 -8.7730 2.4451 2.5647 3.0396 3.2080 + 3.4426 3.7502 4.0936 4.4764 5.0309 5.5901 6.8645 7.0105 + 10.3210 10.4294 10.7160 10.8489 11.8140 11.8739 13.3374 13.6182 + 14.4705 14.5981 + + k = 0.9696 0.7272 0.0954 ( 2786 PWs) bands (ev): + + -48.9809 -48.9664 -25.5671 -25.5216 -25.4088 -25.3882 -25.2610 -25.2281 + -9.3581 -9.0086 -8.8176 -8.7813 2.4443 2.6724 2.8781 3.1966 + 3.5834 4.0238 4.1224 4.5305 4.8997 5.8179 6.7480 6.9907 + 10.2551 10.4190 10.6757 10.8710 11.7165 11.8375 13.2410 13.7054 + 14.3685 14.5708 + + k = 1.1514 0.9090 0.0954 ( 2772 PWs) bands (ev): + + -48.9915 -48.9582 -25.5819 -25.4742 -25.3921 -25.3545 -25.2787 -25.2111 + -9.7775 -9.0827 -8.9821 -8.7908 2.4491 2.8019 3.0023 3.5606 + 3.9482 4.3569 4.5201 5.1058 5.2354 6.1636 6.4113 6.7670 + 10.1045 10.2986 10.6351 10.8172 11.1913 11.5458 12.8982 13.8164 + 14.0196 14.1228 + + k = 1.3332 1.0908 0.0954 ( 2772 PWs) bands (ev): + + -49.0000 -48.9528 -25.5868 -25.4227 -25.3680 -25.3202 -25.2846 -25.2060 + -10.1578 -9.2557 -9.1718 -8.8586 2.6028 3.1125 3.1710 3.6459 + 4.4926 4.8755 5.2565 5.4921 5.6598 6.1197 6.3606 6.6928 + 10.0719 10.3008 10.3777 10.7257 10.8924 11.3132 12.5274 13.1769 + 13.4141 13.8581 + + k = 1.5150 1.2726 0.0954 ( 2772 PWs) bands (ev): + + -49.0043 -48.9503 -25.5882 -25.3801 -25.3626 -25.2977 -25.2870 -25.2080 + -10.3622 -9.3651 -9.2787 -8.9233 2.9964 3.1446 3.2311 3.6098 + 4.8932 5.0554 5.2354 5.9330 6.1471 6.3239 6.3949 6.6955 + 9.5784 9.9756 10.6931 10.8698 11.0141 11.2008 12.3714 12.6642 + 12.8718 13.5792 + + k = 0.4848 0.0000 0.1907 ( 2763 PWs) bands (ev): + + -48.9952 -48.9567 -25.5739 -25.4557 -25.3652 -25.3231 -25.2784 -25.2217 + -10.0363 -9.2263 -9.1140 -8.8446 2.4531 3.2110 3.3290 3.5299 + 4.0374 4.9145 5.1888 5.2456 5.4415 6.2433 6.2737 6.5130 + 10.1703 10.4614 10.6437 10.6644 11.0185 11.5343 12.4235 13.1019 + 13.4850 14.0414 + + k = 0.6666 0.1818 0.1907 ( 2774 PWs) bands (ev): + + -48.9896 -48.9606 -25.5709 -25.4863 -25.3795 -25.3410 -25.2745 -25.2257 + -9.8278 -9.1349 -8.9406 -8.8465 2.5965 2.9132 3.0775 3.3529 + 3.7492 4.5687 4.7639 5.0280 5.7269 5.8694 6.4289 6.4808 + 10.2466 10.3622 10.7084 10.8116 11.3137 11.5086 12.7616 13.6248 + 13.7064 14.0772 + + k = 0.8484 0.3636 0.1907 ( 2778 PWs) bands (ev): + + -48.9834 -48.9654 -25.5565 -25.5049 -25.4025 -25.3649 -25.2642 -25.2330 + -9.5467 -9.0722 -8.9377 -8.8215 2.4507 2.6272 3.2468 3.4847 + 3.6371 3.9325 4.5264 4.7941 5.2423 6.1070 6.5098 6.8169 + 10.1974 10.3309 10.6477 10.7723 11.4842 11.5487 13.0104 13.5764 + 14.3281 14.3992 + + k = 1.0302 0.5454 0.1907 ( 2773 PWs) bands (ev): + + -48.9820 -48.9665 -25.5514 -25.5094 -25.4063 -25.3703 -25.2609 -25.2355 + -9.4675 -9.1115 -8.9235 -8.8149 2.4057 2.5366 3.3702 3.5622 + 3.7306 3.8245 4.4214 4.4939 5.3434 6.0509 6.5616 6.8915 + 10.2077 10.4001 10.5801 10.7338 11.5062 11.5592 13.0261 13.5619 + 14.4337 14.4875 + + k = 1.2120 0.7272 0.1907 ( 2774 PWs) bands (ev): + + -48.9874 -48.9622 -25.5673 -25.4935 -25.3880 -25.3490 -25.2717 -25.2277 + -9.7370 -9.0953 -8.9150 -8.8542 2.6340 2.8394 2.9468 3.3642 + 3.7114 4.3420 4.6693 5.0032 5.5669 5.9426 6.4802 6.5683 + 10.2400 10.2844 10.7154 10.8235 11.3909 11.5151 12.8797 13.6520 + 13.9105 14.1733 + + k = 1.3938 0.9090 0.1907 ( 2769 PWs) bands (ev): + + -48.9936 -48.9578 -25.5740 -25.4675 -25.3671 -25.3280 -25.2775 -25.2229 + -9.9794 -9.2038 -9.0531 -8.8343 2.4546 3.1829 3.3034 3.4472 + 3.8643 4.8427 5.1609 5.1744 5.3721 6.2060 6.2509 6.4813 + 10.2265 10.4930 10.6577 10.7271 11.1108 11.5422 12.5017 13.2018 + 13.5756 14.0387 + + k = 1.5756 1.0908 0.1907 ( 2769 PWs) bands (ev): + + -48.9976 -48.9552 -25.5723 -25.4299 -25.3715 -25.3154 -25.2807 -25.2192 + -10.1098 -9.2490 -9.2106 -8.8813 2.5829 3.1747 3.2121 3.5948 + 4.4812 4.8450 5.2986 5.4432 5.6454 6.1525 6.4053 6.6640 + 10.0298 10.3098 10.4234 10.7129 10.8637 11.3148 12.4695 13.2212 + 13.3393 13.9835 + + k = 1.7574 1.2726 0.1907 ( 2767 PWs) bands (ev): + + -48.9982 -48.9548 -25.5717 -25.4186 -25.3776 -25.3129 -25.2820 -25.2183 + -10.1274 -9.2582 -9.2315 -8.8963 2.6925 3.0454 3.2086 3.6097 + 4.5085 4.9868 5.3317 5.5358 5.6728 6.0615 6.4281 6.7611 + 10.0049 10.1861 10.3928 10.7449 10.8235 11.1644 12.5251 13.2952 + 13.3485 13.9296 + + k = 0.7272 0.0000 0.2861 ( 2764 PWs) bands (ev): + + -48.9899 -48.9608 -25.5658 -25.4894 -25.3669 -25.3272 -25.2750 -25.2335 + -9.9058 -9.1885 -8.9501 -8.8640 2.6278 2.8574 3.3662 3.4130 + 3.6757 4.9118 5.0392 5.1304 5.1324 6.1557 6.2507 6.4462 + 10.3214 10.6300 10.6526 10.7157 11.3842 11.5749 12.5180 13.2028 + 13.6362 14.0138 + + k = 0.9090 0.1818 0.2861 ( 2771 PWs) bands (ev): + + -48.9900 -48.9608 -25.5606 -25.4786 -25.3809 -25.3333 -25.2737 -25.2310 + -9.8538 -9.1465 -9.0777 -8.8405 2.4193 3.0638 3.3460 3.4403 + 3.8185 4.4404 4.8608 5.2709 5.6823 5.9147 6.4196 6.5982 + 10.1694 10.3453 10.6515 10.7696 11.1391 11.4237 12.6748 13.5162 + 13.6342 14.2042 + + k = 1.0908 0.3636 0.2861 ( 2767 PWs) bands (ev): + + -48.9900 -48.9608 -25.5551 -25.4642 -25.3981 -25.3397 -25.2727 -25.2286 + -9.7894 -9.1941 -9.0833 -8.8618 2.4986 2.6976 3.3569 3.6063 + 4.0551 4.6207 4.7609 4.9412 5.6076 6.1848 6.3665 6.8461 + 10.0337 10.3678 10.4513 10.6733 11.0350 11.2577 12.7407 13.5337 + 14.1108 14.2226 + + k = 1.2726 0.5454 0.2861 ( 2771 PWs) bands (ev): + + -48.9900 -48.9608 -25.5606 -25.4786 -25.3809 -25.3333 -25.2737 -25.2310 + -9.8538 -9.1465 -9.0777 -8.8405 2.4193 3.0638 3.3460 3.4403 + 3.8185 4.4404 4.8608 5.2709 5.6823 5.9147 6.4196 6.5982 + 10.1694 10.3453 10.6515 10.7696 11.1391 11.4237 12.6748 13.5162 + 13.6342 14.2042 + + k = 1.4544 0.7272 0.2861 ( 2764 PWs) bands (ev): + + -48.9899 -48.9608 -25.5658 -25.4894 -25.3669 -25.3272 -25.2750 -25.2335 + -9.9058 -9.1885 -8.9501 -8.8640 2.6278 2.8574 3.3662 3.4130 + 3.6757 4.9118 5.0392 5.1304 5.1324 6.1557 6.2507 6.4462 + 10.3214 10.6300 10.6526 10.7157 11.3842 11.5749 12.5180 13.2028 + 13.6362 14.0138 + + k = 1.6362 0.9090 0.2861 ( 2771 PWs) bands (ev): + + -48.9900 -48.9608 -25.5606 -25.4786 -25.3809 -25.3333 -25.2737 -25.2310 + -9.8538 -9.1465 -9.0777 -8.8405 2.4193 3.0638 3.3460 3.4403 + 3.8185 4.4404 4.8608 5.2709 5.6823 5.9147 6.4196 6.5982 + 10.1694 10.3453 10.6515 10.7696 11.1391 11.4237 12.6748 13.5162 + 13.6342 14.2042 + + k = 1.8180 1.0908 0.2861 ( 2767 PWs) bands (ev): + + -48.9900 -48.9608 -25.5551 -25.4642 -25.3981 -25.3397 -25.2727 -25.2286 + -9.7894 -9.1941 -9.0833 -8.8618 2.4986 2.6976 3.3569 3.6063 + 4.0551 4.6207 4.7609 4.9412 5.6076 6.1848 6.3665 6.8461 + 10.0337 10.3678 10.4513 10.6733 11.0350 11.2577 12.7407 13.5337 + 14.1108 14.2226 + + k = 1.9998 1.2726 0.2861 ( 2771 PWs) bands (ev): + + -48.9900 -48.9608 -25.5606 -25.4786 -25.3809 -25.3333 -25.2737 -25.2310 + -9.8538 -9.1465 -9.0777 -8.8405 2.4193 3.0638 3.3460 3.4403 + 3.8185 4.4404 4.8608 5.2709 5.6823 5.9147 6.4196 6.5982 + 10.1694 10.3453 10.6515 10.7696 11.1391 11.4237 12.6748 13.5162 + 13.6342 14.2042 + + k = 0.9696 0.0000 0.3814 ( 2763 PWs) bands (ev): + + -48.9952 -48.9567 -25.5739 -25.4557 -25.3652 -25.3231 -25.2784 -25.2217 + -10.0363 -9.2263 -9.1140 -8.8446 2.4531 3.2110 3.3290 3.5299 + 4.0374 4.9145 5.1888 5.2456 5.4415 6.2433 6.2737 6.5130 + 10.1703 10.4614 10.6437 10.6644 11.0185 11.5343 12.4235 13.1019 + 13.4850 14.0414 + + k = 1.1514 0.1818 0.3814 ( 2767 PWs) bands (ev): + + -48.9982 -48.9548 -25.5717 -25.4186 -25.3776 -25.3129 -25.2820 -25.2183 + -10.1274 -9.2582 -9.2315 -8.8963 2.6925 3.0454 3.2086 3.6097 + 4.5085 4.9868 5.3317 5.5358 5.6728 6.0615 6.4281 6.7611 + 10.0049 10.1861 10.3928 10.7449 10.8235 11.1644 12.5251 13.2952 + 13.3485 13.9296 + + k = 1.3332 0.3636 0.3814 ( 2769 PWs) bands (ev): + + -48.9976 -48.9552 -25.5723 -25.4299 -25.3715 -25.3154 -25.2807 -25.2192 + -10.1098 -9.2490 -9.2106 -8.8813 2.5829 3.1747 3.2121 3.5948 + 4.4812 4.8450 5.2986 5.4432 5.6454 6.1525 6.4053 6.6640 + 10.0298 10.3098 10.4234 10.7129 10.8637 11.3148 12.4695 13.2212 + 13.3393 13.9835 + + k = 1.5150 0.5454 0.3814 ( 2769 PWs) bands (ev): + + -48.9936 -48.9578 -25.5740 -25.4675 -25.3671 -25.3280 -25.2775 -25.2229 + -9.9794 -9.2038 -9.0531 -8.8343 2.4546 3.1829 3.3034 3.4472 + 3.8643 4.8427 5.1609 5.1744 5.3721 6.2060 6.2509 6.4813 + 10.2265 10.4930 10.6577 10.7271 11.1108 11.5422 12.5017 13.2018 + 13.5756 14.0387 + + k = 1.6968 0.7272 0.3814 ( 2774 PWs) bands (ev): + + -48.9874 -48.9622 -25.5673 -25.4935 -25.3880 -25.3490 -25.2717 -25.2277 + -9.7370 -9.0953 -8.9150 -8.8542 2.6340 2.8394 2.9468 3.3642 + 3.7114 4.3420 4.6693 5.0032 5.5669 5.9426 6.4802 6.5683 + 10.2400 10.2844 10.7154 10.8235 11.3909 11.5151 12.8797 13.6520 + 13.9105 14.1733 + + k = 1.8786 0.9090 0.3814 ( 2773 PWs) bands (ev): + + -48.9820 -48.9665 -25.5514 -25.5094 -25.4063 -25.3703 -25.2609 -25.2355 + -9.4675 -9.1115 -8.9235 -8.8149 2.4057 2.5366 3.3702 3.5622 + 3.7306 3.8245 4.4214 4.4939 5.3434 6.0509 6.5616 6.8915 + 10.2077 10.4001 10.5801 10.7338 11.5062 11.5592 13.0261 13.5619 + 14.4337 14.4875 + + k = 2.0604 1.0908 0.3814 ( 2778 PWs) bands (ev): + + 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-48.9953 -48.9583 -25.5468 -25.4214 -25.3716 -25.3040 -25.2761 -25.2418 + -10.1169 -9.3568 -9.2556 -8.9494 2.6835 3.2705 3.3310 3.5359 + 4.6641 4.9515 5.2748 5.5725 5.7743 6.3819 6.4356 6.5687 + 9.8664 10.2182 10.4865 10.6629 10.8837 11.3762 12.2831 13.0324 + 13.0841 13.9550 + + k = 0.7272 0.2424 0.3814 ( 2774 PWs) bands (ev): + + -48.9874 -48.9622 -25.5673 -25.4935 -25.3880 -25.3490 -25.2717 -25.2277 + -9.7370 -9.0953 -8.9150 -8.8542 2.6340 2.8394 2.9468 3.3642 + 3.7114 4.3420 4.6693 5.0032 5.5669 5.9426 6.4802 6.5683 + 10.2400 10.2844 10.7154 10.8235 11.3909 11.5151 12.8797 13.6520 + 13.9105 14.1733 + + k = 0.9090 0.4242 0.3814 ( 2774 PWs) bands (ev): + + -48.9869 -48.9616 -25.5727 -25.4966 -25.4063 -25.3678 -25.2705 -25.2192 + -9.5679 -9.0381 -8.9345 -8.7693 2.3937 2.6159 3.0889 3.5572 + 3.7999 4.0408 4.3799 4.4842 5.2656 6.2438 6.4356 6.8655 + 10.1653 10.3696 10.6341 10.7508 11.4499 11.6487 13.0163 13.7863 + 14.2655 14.4420 + + k = 1.0908 0.6060 0.3814 ( 2769 PWs) bands (ev): + + 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-48.9892 -48.9639 -25.5194 -25.4358 -25.3838 -25.3208 -25.2708 -25.2527 + -9.9425 -9.4183 -9.1911 -8.9815 2.6703 3.0272 3.4598 3.5663 + 4.4303 4.8914 5.1277 5.5718 5.8783 6.2211 6.3962 6.6317 + 9.9735 10.1735 10.5071 10.7023 10.7776 11.1124 12.4904 13.1064 + 13.4640 13.9761 + + k = 1.8180 1.3332 0.3814 ( 2768 PWs) bands (ev): + + -48.9890 -48.9638 -25.5245 -25.4443 -25.3785 -25.3210 -25.2713 -25.2514 + -9.9423 -9.3736 -9.1979 -8.9554 2.5433 3.1808 3.4482 3.5732 + 4.4398 4.7805 4.9476 5.5920 5.7869 6.2488 6.4333 6.5672 + 9.9683 10.3064 10.5326 10.6823 10.7841 11.3143 12.4223 13.1322 + 13.3145 14.0916 + + k = 1.9998 1.5150 0.3814 ( 2765 PWs) bands (ev): + + -48.9883 -48.9631 -25.5488 -25.4751 -25.3714 -25.3284 -25.2728 -25.2417 + -9.8924 -9.1890 -9.1322 -8.8680 2.3860 3.3180 3.3868 3.5362 + 3.8206 4.5720 4.8517 5.3109 5.6278 6.2257 6.2660 6.4803 + 10.1860 10.4958 10.6511 10.6982 11.1489 11.5458 12.4567 13.2320 + 13.3726 14.2254 + + k = 0.9696 0.2424 0.4768 ( 2779 PWs) bands (ev): + + 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-48.9882 -48.9626 -25.5644 -25.4762 -25.3698 -25.3408 -25.2736 -25.2332 + -9.8748 -9.1777 -8.9906 -8.8700 2.4996 3.0732 3.3228 3.3329 + 3.9218 4.4557 4.8502 5.1295 5.7711 6.1669 6.2141 6.2947 + 10.3448 10.5119 10.6731 10.7312 11.4127 11.5216 12.5383 13.2666 + 13.4738 14.1608 + + k = 1.6968 0.9696 0.4768 ( 2770 PWs) bands (ev): + + -48.9827 -48.9681 -25.5307 -25.4774 -25.3864 -25.3525 -25.2663 -25.2460 + -9.6991 -9.2492 -9.0877 -8.8988 2.3913 2.8805 3.4428 3.8068 + 4.0376 4.1431 4.5335 5.2905 5.7194 6.0668 6.4567 6.6609 + 10.1431 10.2738 10.6007 10.6988 11.1397 11.2571 12.8003 13.2355 + 13.8917 14.3557 + + k = 1.8786 1.1514 0.4768 ( 2774 PWs) bands (ev): + + -48.9813 -48.9695 -25.5194 -25.4815 -25.3891 -25.3569 -25.2631 -25.2495 + -9.6298 -9.3329 -9.0490 -8.9281 2.4542 2.7178 3.5191 3.7299 + 4.0505 4.3994 4.5030 5.1097 5.7123 6.0618 6.5149 6.7572 + 10.1187 10.2539 10.5600 10.6553 11.0971 11.1710 12.8491 13.2192 + 14.0864 14.3314 + + k = 2.0604 1.3332 0.4768 ( 2763 PWs) bands (ev): + + -48.9864 -48.9644 -25.5546 -25.4757 -25.3751 -25.3433 -25.2718 -25.2378 + -9.8283 -9.1568 -9.0685 -8.8664 2.4117 3.1994 3.3088 3.4114 + 3.9208 4.3475 4.7196 5.1788 5.8891 6.0895 6.2985 6.3697 + 10.2627 10.4230 10.6675 10.7460 11.3198 11.4617 12.6191 13.3280 + 13.4790 14.2557 + + k = 2.2423 1.5150 0.4768 ( 2762 PWs) bands (ev): + + -48.9915 -48.9593 -25.5776 -25.4735 -25.3673 -25.3400 -25.2764 -25.2226 + -9.9244 -9.1864 -8.9329 -8.8629 2.6525 2.8378 3.2945 3.3176 + 3.8892 4.7239 4.9305 5.0457 5.6568 6.1443 6.2016 6.3113 + 10.3628 10.5343 10.6532 10.7597 11.3484 11.5541 12.5631 13.2424 + 13.6771 13.9780 + + k = 1.2120 0.2424 0.5722 ( 2767 PWs) bands (ev): + + -49.0018 -48.9512 -25.5922 -25.4044 -25.3752 -25.3169 -25.2896 -25.1990 + -10.2037 -9.2631 -9.1916 -8.8666 2.7779 2.9740 3.0811 3.6860 + 4.5563 5.0934 5.2496 5.5900 5.7398 5.9059 6.4388 6.8613 + 10.0106 10.1461 10.3432 10.7791 10.8015 11.1413 12.6448 13.3264 + 13.3648 13.7298 + + k = 1.3938 0.4242 0.5722 ( 2769 PWs) bands (ev): + + 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-48.9995 -48.9528 -25.5912 -25.4318 -25.3628 -25.3275 -25.2836 -25.2037 + -10.1372 -9.2506 -9.1181 -8.8366 2.5353 3.0693 3.2670 3.6489 + 4.2840 4.9118 5.1188 5.5365 5.5798 6.2158 6.2173 6.5703 + 10.1770 10.3918 10.4374 10.7033 10.9938 11.4307 12.4968 13.0622 + 13.5386 13.8285 + + k = 0.0000 0.4848 0.1907 ( 2763 PWs) bands (ev): + + -48.9952 -48.9567 -25.5739 -25.4557 -25.3652 -25.3231 -25.2784 -25.2217 + -10.0363 -9.2263 -9.1140 -8.8446 2.4531 3.2110 3.3290 3.5299 + 4.0374 4.9145 5.1888 5.2456 5.4415 6.2433 6.2737 6.5130 + 10.1703 10.4614 10.6437 10.6644 11.0185 11.5343 12.4235 13.1019 + 13.4850 14.0414 + + k = 0.1818 0.6666 0.1907 ( 2774 PWs) bands (ev): + + -48.9896 -48.9606 -25.5709 -25.4863 -25.3795 -25.3410 -25.2745 -25.2257 + -9.8278 -9.1349 -8.9406 -8.8465 2.5965 2.9132 3.0775 3.3529 + 3.7492 4.5687 4.7639 5.0280 5.7269 5.8694 6.4289 6.4808 + 10.2466 10.3622 10.7084 10.8116 11.3137 11.5086 12.7616 13.6248 + 13.7064 14.0772 + + k = 0.3636 0.8484 0.1907 ( 2778 PWs) bands (ev): + + 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-48.9973 -48.9575 -25.5417 -25.3868 -25.3754 -25.2891 -25.2769 -25.2515 + -10.2286 -9.4502 -9.3040 -9.0020 3.0830 3.1783 3.3115 3.5122 + 4.8381 5.0616 5.5724 5.8258 5.8738 6.2270 6.5932 6.7732 + 9.5617 9.8962 10.7519 10.8180 11.1018 11.1047 12.2295 12.6884 + 12.8282 13.6794 + + k = 1.5150 1.7574 0.2861 ( 2771 PWs) bands (ev): + + -48.9953 -48.9583 -25.5468 -25.4214 -25.3716 -25.3040 -25.2761 -25.2418 + -10.1169 -9.3568 -9.2556 -8.9494 2.6835 3.2705 3.3310 3.5359 + 4.6641 4.9515 5.2748 5.5725 5.7743 6.3819 6.4356 6.5687 + 9.8664 10.2182 10.4865 10.6629 10.8837 11.3762 12.2831 13.0324 + 13.0841 13.9550 + + k = 0.4848 0.4848 0.3814 ( 2774 PWs) bands (ev): + + -48.9815 -48.9669 -25.5492 -25.5113 -25.4076 -25.3723 -25.2595 -25.2366 + -9.4327 -9.1351 -8.9150 -8.8139 2.3942 2.5016 3.4220 3.5261 + 3.7721 4.0115 4.1279 4.4641 5.3974 6.0111 6.5848 6.9175 + 10.2157 10.4599 10.5212 10.7168 11.5136 11.5624 13.0287 13.5586 + 14.4647 14.5243 + + k = 0.6666 0.6666 0.3814 ( 2797 PWs) bands (ev): + + -48.9751 -48.9712 -25.5576 -25.5486 -25.4124 -25.4034 -25.2466 -25.2396 + -9.1268 -9.0517 -8.7621 -8.7407 2.6043 2.6267 2.9208 3.0970 + 3.2723 3.3575 4.0796 4.3091 5.2865 5.5378 6.8514 6.9298 + 10.4802 10.5308 10.7118 10.7863 11.9556 11.9615 13.4823 13.6547 + 14.4926 14.5637 + + k = 0.8484 0.8484 0.3814 ( 2793 PWs) bands (ev): + + -48.9772 -48.9696 -25.5574 -25.5392 -25.4130 -25.3951 -25.2508 -25.2374 + -9.2070 -9.0565 -8.7982 -8.7532 2.4916 2.5213 3.1024 3.3139 + 3.4012 3.5023 3.9630 4.3866 5.2502 5.7030 6.7802 6.9394 + 10.4152 10.5230 10.6452 10.7827 11.8594 11.8733 13.3346 13.6543 + 14.4923 14.5996 + + k = 1.0302 1.0302 0.3814 ( 2774 PWs) bands (ev): + + -48.9837 -48.9659 -25.5423 -25.4935 -25.4027 -25.3590 -25.2634 -25.2384 + -9.5645 -9.2001 -8.9869 -8.8564 2.4280 2.5600 3.5231 3.5948 + 3.8017 4.3291 4.5085 4.5425 5.5307 6.1253 6.4697 6.8884 + 10.1201 10.4115 10.4809 10.6804 11.2919 11.3720 12.8916 13.4862 + 14.3805 14.3912 + + k = 1.2120 1.2120 0.3814 ( 2766 PWs) bands (ev): + + -48.9892 -48.9639 -25.5176 -25.4322 -25.3863 -25.3208 -25.2705 -25.2531 + -9.9418 -9.4342 -9.1874 -8.9918 2.7714 2.9157 3.4644 3.5633 + 4.4182 4.9063 5.3049 5.4808 5.9127 6.2497 6.3398 6.6602 + 10.0255 10.0713 10.5038 10.6819 10.8768 10.9617 12.5178 13.0956 + 13.5560 13.9007 + + k = 1.3938 1.3938 0.3814 ( 2750 PWs) bands (ev): + + -48.9921 -48.9632 -25.5013 -25.3819 -25.3776 -25.3046 -25.2714 -25.2702 + -10.1557 -9.5908 -9.2946 -9.0743 3.2240 3.2658 3.3757 3.4373 + 4.9769 5.0352 5.6487 5.8482 5.8770 5.9716 6.8634 6.8957 + 9.4278 9.7568 10.8486 10.8568 11.2699 11.2719 12.0527 12.3704 + 12.7124 13.4214 + + k = 1.5756 1.5756 0.3814 ( 2763 PWs) bands (ev): + + -48.9915 -48.9633 -25.5049 -25.3947 -25.3793 -25.3063 -25.2715 -25.2662 + -10.1107 -9.5568 -9.2724 -9.0567 3.0862 3.1757 3.4001 3.4927 + 4.8274 5.0214 5.7318 5.7505 5.7862 6.1213 6.6770 6.7928 + 9.6060 9.8468 10.7426 10.7852 11.1096 11.1131 12.2227 12.6142 + 12.9189 13.5365 + + k = 1.7574 1.7574 0.3814 ( 2772 PWs) bands (ev): + + 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-48.9888 -48.9596 -25.5833 -25.4893 -25.4045 -25.3726 -25.2762 -25.2097 + -9.5953 -9.0072 -8.9414 -8.7406 2.3501 2.6461 2.8989 3.8764 + 4.0016 4.0223 4.1447 4.4415 5.0765 6.1657 6.4916 6.9969 + 10.0993 10.3865 10.5524 10.8733 11.4089 11.7145 13.0565 13.9695 + 14.0739 14.4601 + + k = 1.1514 0.6666 0.5722 ( 2778 PWs) bands (ev): + + -48.9880 -48.9611 -25.5775 -25.4868 -25.3924 -25.3639 -25.2745 -25.2179 + -9.6883 -9.0600 -8.8918 -8.8298 2.6027 2.7862 2.8424 3.2654 + 3.9979 4.2130 4.6356 4.7697 5.2178 6.2019 6.3761 6.7432 + 10.1669 10.3051 10.6707 10.8771 11.3664 11.6276 12.9758 13.7394 + 14.1364 14.1455 + + k = 1.3332 0.8484 0.5722 ( 2763 PWs) bands (ev): + + -48.9857 -48.9651 -25.5546 -25.4713 -25.3749 -25.3486 -25.2716 -25.2376 + -9.8198 -9.1548 -9.0753 -8.8712 2.4048 3.2017 3.3252 3.3894 + 4.0991 4.1752 4.6905 5.1795 6.0088 6.0905 6.2798 6.2978 + 10.2746 10.4173 10.6653 10.7408 11.3370 11.4519 12.6290 13.2910 + 13.4810 14.2722 + + k = 1.5150 1.0302 0.5722 ( 2766 PWs) bands (ev): + + 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-48.9857 -48.9651 -25.5546 -25.4713 -25.3749 -25.3486 -25.2716 -25.2376 + -9.8198 -9.1548 -9.0753 -8.8712 2.4048 3.2017 3.3252 3.3894 + 4.0991 4.1752 4.6905 5.1795 6.0088 6.0905 6.2798 6.2978 + 10.2746 10.4173 10.6653 10.7408 11.3370 11.4519 12.6290 13.2910 + 13.4810 14.2722 + + k = 2.2423 1.7574 0.5722 ( 2778 PWs) bands (ev): + + -48.9880 -48.9611 -25.5775 -25.4868 -25.3924 -25.3639 -25.2745 -25.2179 + -9.6883 -9.0600 -8.8918 -8.8298 2.6027 2.7862 2.8424 3.2654 + 3.9979 4.2130 4.6356 4.7697 5.2178 6.2019 6.3761 6.7432 + 10.1669 10.3051 10.6707 10.8771 11.3664 11.6276 12.9758 13.7394 + 14.1364 14.1455 + + k = 1.2120 0.4848 0.6675 ( 2779 PWs) bands (ev): + + -48.9947 -48.9561 -25.5843 -25.4570 -25.3836 -25.3423 -25.2819 -25.2080 + -9.9164 -9.1398 -9.0491 -8.8072 2.4613 2.9252 3.0545 3.6648 + 4.0501 4.5066 4.8036 5.2171 5.5334 6.0020 6.4419 6.7131 + 10.0919 10.2989 10.6257 10.7827 10.9714 11.4347 12.7754 13.7216 + 13.7861 14.0204 + + k = 1.3938 0.6666 0.6675 ( 2762 PWs) bands (ev): + + 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-48.9900 -48.9608 -25.5606 -25.4786 -25.3809 -25.3333 -25.2737 -25.2310 + -9.8538 -9.1465 -9.0777 -8.8405 2.4193 3.0638 3.3460 3.4403 + 3.8185 4.4404 4.8608 5.2709 5.6823 5.9147 6.4196 6.5982 + 10.1694 10.3453 10.6515 10.7696 11.1391 11.4237 12.6748 13.5162 + 13.6342 14.2042 + + k = 1.0908 1.8180 0.2861 ( 2767 PWs) bands (ev): + + -48.9900 -48.9608 -25.5551 -25.4642 -25.3981 -25.3397 -25.2727 -25.2286 + -9.7894 -9.1941 -9.0833 -8.8618 2.4986 2.6976 3.3569 3.6063 + 4.0551 4.6207 4.7609 4.9412 5.6076 6.1848 6.3665 6.8461 + 10.0337 10.3678 10.4513 10.6733 11.0350 11.2577 12.7407 13.5337 + 14.1108 14.2226 + + k = 1.2726 1.9998 0.2861 ( 2771 PWs) bands (ev): + + -48.9900 -48.9608 -25.5606 -25.4786 -25.3809 -25.3333 -25.2737 -25.2310 + -9.8538 -9.1465 -9.0777 -8.8405 2.4193 3.0638 3.3460 3.4403 + 3.8185 4.4404 4.8608 5.2709 5.6823 5.9147 6.4196 6.5982 + 10.1694 10.3453 10.6515 10.7696 11.1391 11.4237 12.6748 13.5162 + 13.6342 14.2042 + + k = 0.2424 0.7272 0.3814 ( 2774 PWs) bands (ev): + + -48.9874 -48.9622 -25.5673 -25.4935 -25.3880 -25.3490 -25.2717 -25.2277 + -9.7370 -9.0953 -8.9150 -8.8542 2.6340 2.8394 2.9468 3.3642 + 3.7114 4.3420 4.6693 5.0032 5.5669 5.9426 6.4802 6.5683 + 10.2400 10.2844 10.7154 10.8235 11.3909 11.5151 12.8797 13.6520 + 13.9105 14.1733 + + k = 0.4242 0.9090 0.3814 ( 2774 PWs) bands (ev): + + -48.9869 -48.9616 -25.5727 -25.4966 -25.4063 -25.3678 -25.2705 -25.2192 + -9.5679 -9.0381 -8.9345 -8.7693 2.3937 2.6159 3.0889 3.5572 + 3.7999 4.0408 4.3799 4.4842 5.2656 6.2438 6.4356 6.8655 + 10.1653 10.3696 10.6341 10.7508 11.4499 11.6487 13.0163 13.7863 + 14.2655 14.4420 + + k = 0.6060 1.0908 0.3814 ( 2769 PWs) bands (ev): + + -48.9870 -48.9618 -25.5719 -25.4965 -25.4019 -25.3633 -25.2708 -25.2210 + -9.6124 -9.0430 -8.9250 -8.7918 2.4648 2.6879 3.0458 3.4015 + 3.7370 4.1071 4.4654 4.8163 5.1926 6.1843 6.4594 6.7967 + 10.1624 10.3308 10.6750 10.7818 11.4322 11.6221 13.0023 13.7637 + 14.2220 14.3282 + + k = 0.7878 1.2726 0.3814 ( 2771 PWs) bands (ev): + + 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-48.9807 -48.9662 -25.5706 -25.5262 -25.4115 -25.3933 -25.2603 -25.2262 + -9.3061 -8.9907 -8.8189 -8.7351 2.4254 2.6982 2.8240 3.2150 + 3.5182 3.7559 4.1504 4.4585 4.9181 5.7242 6.7826 7.0353 + 10.2676 10.4915 10.6660 10.8876 11.7913 11.9112 13.2952 13.7930 + 14.3313 14.6048 + + k = 0.8484 1.0908 0.4768 ( 2786 PWs) bands (ev): + + -48.9817 -48.9671 -25.5532 -25.5040 -25.3988 -25.3716 -25.2633 -25.2353 + -9.5194 -9.0866 -8.9387 -8.8355 2.4396 2.6037 3.2806 3.4202 + 3.8183 3.9283 4.4602 4.8069 5.1626 6.0061 6.6267 6.8316 + 10.2136 10.2913 10.6516 10.7923 11.4690 11.5585 13.0585 13.4654 + 14.3447 14.4352 + + k = 1.0302 1.2726 0.4768 ( 2771 PWs) bands (ev): + + -48.9832 -48.9686 -25.5170 -25.4619 -25.3815 -25.3445 -25.2675 -25.2519 + -9.7801 -9.3564 -9.1367 -8.9435 2.4411 3.0364 3.4631 3.7420 + 4.2571 4.4349 4.6641 5.4457 5.9624 6.0717 6.4012 6.5952 + 10.0704 10.2856 10.5826 10.6939 10.9086 11.2435 12.6454 13.1225 + 13.6145 14.2384 + + k = 1.2120 1.4544 0.4768 ( 2757 PWs) bands (ev): + + 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-48.9754 -48.9754 -25.4973 -25.4973 -25.3757 -25.3757 -25.2569 -25.2569 + -9.4827 -9.4827 -8.9892 -8.9892 2.5639 2.5639 3.6262 3.6262 + 4.2433 4.2433 4.7808 4.7808 5.8786 5.8786 6.6920 6.6920 + 10.1761 10.1761 10.5971 10.5971 11.1040 11.1040 13.0265 13.0265 + 14.2464 14.2464 + + k = 1.2726 1.2726 0.5722 ( 2760 PWs) bands (ev): + + -48.9771 -48.9771 -25.4433 -25.4433 -25.3659 -25.3659 -25.2654 -25.2654 + -9.7668 -9.7668 -9.1419 -9.1419 2.9871 2.9871 3.5295 3.5295 + 4.7563 4.7563 5.5607 5.5607 6.1028 6.1028 6.5843 6.5843 + 9.8953 9.8953 10.6633 10.6633 10.9588 10.9588 12.6001 12.6001 + 13.4184 13.4184 + + k = 1.4544 1.4544 0.5722 ( 2756 PWs) bands (ev): + + -48.9777 -48.9777 -25.4033 -25.4033 -25.3818 -25.3818 -25.2665 -25.2665 + -9.8821 -9.8821 -9.2019 -9.2019 3.3279 3.3279 3.3876 3.3876 + 5.0440 5.0440 5.7331 5.7331 5.8350 5.8350 6.9876 6.9876 + 9.5377 9.5377 10.8611 10.8611 11.3878 11.3878 12.0704 12.0704 + 12.9343 12.9343 + + k = 1.6362 1.6362 0.5722 ( 2760 PWs) bands (ev): + + -48.9771 -48.9771 -25.4433 -25.4433 -25.3659 -25.3659 -25.2654 -25.2654 + -9.7668 -9.7668 -9.1419 -9.1419 2.9871 2.9871 3.5295 3.5295 + 4.7563 4.7563 5.5607 5.5607 6.1028 6.1028 6.5843 6.5843 + 9.8953 9.8953 10.6633 10.6633 10.9588 10.9588 12.6001 12.6001 + 13.4184 13.4184 + + k = 1.8180 1.8180 0.5722 ( 2776 PWs) bands (ev): + + -48.9754 -48.9754 -25.4973 -25.4973 -25.3757 -25.3757 -25.2569 -25.2569 + -9.4827 -9.4827 -8.9892 -8.9892 2.5639 2.5639 3.6262 3.6262 + 4.2433 4.2433 4.7808 4.7808 5.8786 5.8786 6.6920 6.6920 + 10.1761 10.1761 10.5971 10.5971 11.1040 11.1040 13.0265 13.0265 + 14.2464 14.2464 + + k = 1.9998 1.9998 0.5722 ( 2794 PWs) bands (ev): + + -48.9738 -48.9738 -25.5391 -25.5391 -25.3985 -25.3985 -25.2467 -25.2467 + -9.1937 -9.1937 -8.8205 -8.8205 2.4250 2.4250 3.3323 3.3323 + 3.7516 3.7516 4.2356 4.2356 5.3806 5.3806 6.9549 6.9549 + 10.3196 10.3196 10.7483 10.7483 11.7190 11.7190 13.3596 13.3596 + 14.5734 14.5734 + + k = 0.9696 0.7272 0.6675 ( 2786 PWs) bands (ev): + + -48.9809 -48.9664 -25.5671 -25.5216 -25.4088 -25.3882 -25.2610 -25.2281 + -9.3581 -9.0086 -8.8176 -8.7813 2.4443 2.6724 2.8781 3.1966 + 3.5834 4.0238 4.1224 4.5305 4.8997 5.8179 6.7480 6.9907 + 10.2551 10.4190 10.6757 10.8710 11.7165 11.8375 13.2410 13.7054 + 14.3685 14.5708 + + k = 1.1514 0.9090 0.6675 ( 2772 PWs) bands (ev): + + -48.9822 -48.9676 -25.5429 -25.4916 -25.3925 -25.3618 -25.2648 -25.2403 + -9.6105 -9.1551 -9.0221 -8.8618 2.3901 2.7311 3.3880 3.6929 + 3.8906 3.9694 4.4567 5.0879 5.4178 6.0562 6.5451 6.7396 + 10.1837 10.2720 10.6257 10.7390 11.3351 11.3697 12.9375 13.3486 + 14.1422 14.4201 + + k = 1.3332 1.0908 0.6675 ( 2763 PWs) bands (ev): + + -48.9837 -48.9691 -25.5026 -25.4460 -25.3785 -25.3391 -25.2683 -25.2573 + -9.8495 -9.4612 -9.1739 -8.9916 2.5338 3.1810 3.4666 3.6573 + 4.4398 4.7652 4.8031 5.5750 5.9011 6.2811 6.4238 6.5266 + 9.9566 10.3037 10.5685 10.6610 10.7627 11.3117 12.4722 13.0089 + 13.3411 14.0724 + + k = 1.5150 1.2726 0.6675 ( 2759 PWs) bands (ev): + + 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-48.9883 -48.9631 -25.5488 -25.4751 -25.3714 -25.3284 -25.2728 -25.2417 + -9.8924 -9.1890 -9.1322 -8.8680 2.3860 3.3180 3.3868 3.5362 + 3.8206 4.5720 4.8517 5.3109 5.6278 6.2257 6.2660 6.4803 + 10.1860 10.4958 10.6511 10.6982 11.1489 11.5458 12.4567 13.2320 + 13.3726 14.2254 + + k = 1.5756 1.0908 0.7629 ( 2768 PWs) bands (ev): + + -48.9890 -48.9638 -25.5245 -25.4443 -25.3785 -25.3210 -25.2713 -25.2514 + -9.9423 -9.3736 -9.1979 -8.9554 2.5433 3.1808 3.4482 3.5732 + 4.4398 4.7805 4.9476 5.5920 5.7869 6.2488 6.4333 6.5672 + 9.9683 10.3064 10.5326 10.6823 10.7841 11.3143 12.4223 13.1322 + 13.3145 14.0916 + + k = 1.7574 1.2726 0.7629 ( 2761 PWs) bands (ev): + + -48.9892 -48.9639 -25.5194 -25.4358 -25.3838 -25.3208 -25.2708 -25.2527 + -9.9425 -9.4183 -9.1911 -8.9815 2.6703 3.0272 3.4598 3.5663 + 4.4303 4.8914 5.1277 5.5718 5.8783 6.2211 6.3962 6.6317 + 9.9735 10.1735 10.5071 10.7023 10.7776 11.1124 12.4904 13.1064 + 13.4640 13.9761 + + k = 1.9392 1.4544 0.7629 ( 2770 PWs) bands (ev): + + -48.9886 -48.9634 -25.5404 -25.4654 -25.3709 -25.3243 -25.2726 -25.2458 + -9.9207 -9.2327 -9.1900 -8.8918 2.3919 3.3591 3.4155 3.5854 + 4.0337 4.6306 4.8580 5.4308 5.6347 6.2712 6.3158 6.5047 + 10.1027 10.4818 10.6240 10.6714 11.0048 11.5714 12.3565 13.1420 + 13.2863 14.2193 + + k = 2.1210 1.6362 0.7629 ( 2771 PWs) bands (ev): + + -48.9877 -48.9625 -25.5627 -25.4894 -25.3807 -25.3412 -25.2722 -25.2322 + -9.7983 -9.1299 -8.9721 -8.8532 2.5269 3.0016 3.1049 3.3991 + 3.7257 4.4512 4.7372 5.0595 5.8023 5.8567 6.4119 6.4918 + 10.2684 10.3334 10.7037 10.8043 11.3707 11.4576 12.7572 13.5483 + 13.6769 14.1820 + + k = 2.3029 1.8180 0.7629 ( 2769 PWs) bands (ev): + + -48.9870 -48.9618 -25.5719 -25.4965 -25.4019 -25.3633 -25.2708 -25.2210 + -9.6124 -9.0430 -8.9250 -8.7918 2.4648 2.6879 3.0458 3.4015 + 3.7370 4.1071 4.4654 4.8163 5.1926 6.1843 6.4594 6.7967 + 10.1624 10.3308 10.6750 10.7818 11.4322 11.6221 13.0023 13.7637 + 14.2220 14.3282 + + k = 2.4847 1.9998 0.7629 ( 2774 PWs) bands (ev): + + -48.9869 -48.9616 -25.5727 -25.4966 -25.4063 -25.3678 -25.2705 -25.2192 + -9.5679 -9.0381 -8.9345 -8.7693 2.3937 2.6159 3.0889 3.5572 + 3.7999 4.0408 4.3799 4.4842 5.2656 6.2438 6.4356 6.8655 + 10.1653 10.3696 10.6341 10.7508 11.4499 11.6487 13.0163 13.7863 + 14.2655 14.4420 + + k = 0.0000 0.9696 0.3814 ( 2763 PWs) bands (ev): + + -48.9952 -48.9567 -25.5739 -25.4557 -25.3652 -25.3231 -25.2784 -25.2217 + -10.0363 -9.2263 -9.1140 -8.8446 2.4531 3.2110 3.3290 3.5299 + 4.0374 4.9145 5.1888 5.2456 5.4415 6.2433 6.2737 6.5130 + 10.1703 10.4614 10.6437 10.6644 11.0185 11.5343 12.4235 13.1019 + 13.4850 14.0414 + + k = 0.1818 1.1514 0.3814 ( 2767 PWs) bands (ev): + + -48.9982 -48.9548 -25.5717 -25.4186 -25.3776 -25.3129 -25.2820 -25.2183 + -10.1274 -9.2582 -9.2315 -8.8963 2.6925 3.0454 3.2086 3.6097 + 4.5085 4.9868 5.3317 5.5358 5.6728 6.0615 6.4281 6.7611 + 10.0049 10.1861 10.3928 10.7449 10.8235 11.1644 12.5251 13.2952 + 13.3485 13.9296 + + k = 0.3636 1.3332 0.3814 ( 2769 PWs) bands (ev): + + 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-48.9880 -48.9611 -25.5775 -25.4868 -25.3924 -25.3639 -25.2745 -25.2179 + -9.6883 -9.0600 -8.8918 -8.8298 2.6027 2.7862 2.8424 3.2654 + 3.9979 4.2130 4.6356 4.7697 5.2178 6.2019 6.3761 6.7432 + 10.1669 10.3051 10.6707 10.8771 11.3664 11.6276 12.9758 13.7394 + 14.1364 14.1455 + + k = 0.7272 0.9696 0.6675 ( 2786 PWs) bands (ev): + + -48.9809 -48.9664 -25.5671 -25.5216 -25.4088 -25.3882 -25.2610 -25.2281 + -9.3581 -9.0086 -8.8176 -8.7813 2.4443 2.6724 2.8781 3.1966 + 3.5834 4.0238 4.1224 4.5305 4.8997 5.8179 6.7480 6.9907 + 10.2551 10.4190 10.6757 10.8710 11.7165 11.8375 13.2410 13.7054 + 14.3685 14.5708 + + k = 0.9090 1.1514 0.6675 ( 2772 PWs) bands (ev): + + -48.9822 -48.9676 -25.5429 -25.4916 -25.3925 -25.3618 -25.2648 -25.2403 + -9.6104 -9.1551 -9.0221 -8.8618 2.3901 2.7311 3.3880 3.6929 + 3.8906 3.9694 4.4567 5.0879 5.4178 6.0562 6.5451 6.7396 + 10.1837 10.2720 10.6257 10.7390 11.3351 11.3697 12.9375 13.3486 + 14.1422 14.4201 + + k = 1.0908 1.3332 0.6675 ( 2763 PWs) bands (ev): + + 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-48.9921 -48.9632 -25.5013 -25.3819 -25.3776 -25.3046 -25.2714 -25.2702 + -10.1557 -9.5908 -9.2946 -9.0743 3.2240 3.2658 3.3757 3.4373 + 4.9769 5.0352 5.6487 5.8482 5.8770 5.9716 6.8634 6.8957 + 9.4278 9.7568 10.8486 10.8568 11.2699 11.2719 12.0527 12.3704 + 12.7124 13.4214 + + k = 1.6968 1.6968 0.7629 ( 2766 PWs) bands (ev): + + -48.9892 -48.9639 -25.5176 -25.4322 -25.3863 -25.3208 -25.2705 -25.2531 + -9.9418 -9.4342 -9.1874 -8.9918 2.7714 2.9157 3.4644 3.5633 + 4.4182 4.9063 5.3049 5.4808 5.9127 6.2497 6.3398 6.6602 + 10.0255 10.0713 10.5038 10.6819 10.8768 10.9617 12.5178 13.0956 + 13.5560 13.9007 + + k = 1.8786 1.8786 0.7629 ( 2774 PWs) bands (ev): + + -48.9837 -48.9659 -25.5423 -25.4935 -25.4027 -25.3590 -25.2634 -25.2384 + -9.5645 -9.2001 -8.9869 -8.8564 2.4280 2.5600 3.5231 3.5948 + 3.8017 4.3291 4.5085 4.5425 5.5307 6.1253 6.4697 6.8884 + 10.1201 10.4115 10.4809 10.6804 11.2919 11.3720 12.8916 13.4862 + 14.3805 14.3912 + + k = 2.0604 2.0604 0.7629 ( 2793 PWs) bands (ev): + + -48.9772 -48.9696 -25.5574 -25.5392 -25.4130 -25.3951 -25.2508 -25.2374 + -9.2070 -9.0565 -8.7982 -8.7532 2.4916 2.5213 3.1024 3.3139 + 3.4012 3.5023 3.9630 4.3866 5.2502 5.7030 6.7802 6.9394 + 10.4152 10.5230 10.6452 10.7827 11.8594 11.8733 13.3346 13.6543 + 14.4923 14.5996 + + k = 2.2423 2.2423 0.7629 ( 2797 PWs) bands (ev): + + -48.9751 -48.9712 -25.5576 -25.5486 -25.4124 -25.4034 -25.2466 -25.2396 + -9.1268 -9.0517 -8.7621 -8.7407 2.6043 2.6267 2.9208 3.0970 + 3.2723 3.3575 4.0796 4.3091 5.2865 5.5378 6.8514 6.9298 + 10.4802 10.5308 10.7118 10.7863 11.9556 11.9615 13.4823 13.6547 + 14.4926 14.5637 + + k = 1.2120 0.9696 0.8583 ( 2768 PWs) bands (ev): + + -48.9900 -48.9608 -25.5579 -25.4721 -25.3888 -25.3365 -25.2731 -25.2298 + -9.8237 -9.1447 -9.1080 -8.8472 2.4218 2.9073 3.3656 3.5257 + 4.0221 4.3018 4.8039 5.3190 5.6230 5.9583 6.4439 6.7165 + 10.1047 10.3036 10.5936 10.7352 11.0698 11.3429 12.7161 13.5187 + 13.8409 14.2486 + + k = 1.3938 1.1514 0.8583 ( 2771 PWs) bands (ev): + + 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-48.9842 -48.9649 -25.5632 -25.4926 -25.3921 -25.3673 -25.2690 -25.2294 + -9.6257 -9.0629 -8.9385 -8.8495 2.5146 2.7201 3.1237 3.2649 + 4.0184 4.0626 4.4852 4.9198 5.2343 6.0936 6.5273 6.7068 + 10.2247 10.2620 10.6769 10.8427 11.4157 11.5654 13.0027 13.5001 + 14.1575 14.3330 + + k = 0.9696 1.9392 0.5722 ( 2790 PWs) bands (ev): + + -48.9742 -48.9742 -25.5275 -25.5275 -25.3913 -25.3913 -25.2496 -25.2496 + -9.2784 -9.2784 -8.8721 -8.8721 2.4254 2.4254 3.4737 3.4737 + 4.0638 4.0638 4.1792 4.1792 5.5504 5.5504 6.8863 6.8863 + 10.2721 10.2721 10.6799 10.6799 11.5292 11.5292 13.2462 13.2462 + 14.5344 14.5344 + + k = 1.1514 2.1210 0.5722 ( 2769 PWs) bands (ev): + + -48.9842 -48.9649 -25.5632 -25.4926 -25.3921 -25.3673 -25.2690 -25.2294 + -9.6257 -9.0629 -8.9385 -8.8495 2.5146 2.7201 3.1237 3.2649 + 4.0184 4.0626 4.4852 4.9198 5.2343 6.0936 6.5273 6.7068 + 10.2247 10.2620 10.6769 10.8427 11.4157 11.5654 13.0027 13.5001 + 14.1575 14.3330 + + k = 1.3332 2.3029 0.5722 ( 2761 PWs) bands (ev): + + 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-48.9890 -48.9638 -25.5245 -25.4443 -25.3785 -25.3210 -25.2713 -25.2514 + -9.9423 -9.3736 -9.1979 -8.9554 2.5433 3.1808 3.4482 3.5732 + 4.4398 4.7805 4.9476 5.5920 5.7869 6.2488 6.4333 6.5672 + 9.9683 10.3064 10.5326 10.6823 10.7841 11.3143 12.4223 13.1322 + 13.3145 14.0916 + + k = 1.2726 1.7574 0.7629 ( 2761 PWs) bands (ev): + + -48.9892 -48.9639 -25.5194 -25.4358 -25.3838 -25.3208 -25.2708 -25.2527 + -9.9425 -9.4183 -9.1911 -8.9815 2.6703 3.0272 3.4598 3.5663 + 4.4303 4.8914 5.1277 5.5718 5.8783 6.2211 6.3962 6.6317 + 9.9735 10.1735 10.5071 10.7023 10.7776 11.1124 12.4904 13.1064 + 13.4640 13.9761 + + k = 1.4544 1.9392 0.7629 ( 2770 PWs) bands (ev): + + -48.9886 -48.9634 -25.5404 -25.4654 -25.3709 -25.3243 -25.2726 -25.2458 + -9.9207 -9.2327 -9.1900 -8.8918 2.3919 3.3591 3.4155 3.5854 + 4.0337 4.6306 4.8580 5.4308 5.6347 6.2712 6.3158 6.5047 + 10.1027 10.4818 10.6240 10.6714 11.0048 11.5714 12.3565 13.1420 + 13.2863 14.2193 + + k = 1.6362 2.1210 0.7629 ( 2771 PWs) bands (ev): + + -48.9877 -48.9625 -25.5627 -25.4894 -25.3807 -25.3412 -25.2722 -25.2322 + -9.7983 -9.1299 -8.9721 -8.8532 2.5269 3.0016 3.1049 3.3991 + 3.7257 4.4512 4.7372 5.0595 5.8023 5.8567 6.4119 6.4918 + 10.2684 10.3334 10.7037 10.8043 11.3707 11.4576 12.7572 13.5483 + 13.6769 14.1820 + + k = 1.8180 2.3029 0.7629 ( 2769 PWs) bands (ev): + + -48.9870 -48.9618 -25.5719 -25.4965 -25.4019 -25.3633 -25.2708 -25.2210 + -9.6124 -9.0430 -8.9250 -8.7918 2.4648 2.6879 3.0458 3.4015 + 3.7370 4.1071 4.4654 4.8163 5.1926 6.1843 6.4594 6.7967 + 10.1624 10.3308 10.6750 10.7818 11.4322 11.6221 13.0023 13.7637 + 14.2220 14.3282 + + k = 1.9998 2.4847 0.7629 ( 2774 PWs) bands (ev): + + -48.9869 -48.9616 -25.5727 -25.4966 -25.4063 -25.3678 -25.2705 -25.2192 + -9.5679 -9.0381 -8.9345 -8.7693 2.3937 2.6159 3.0889 3.5572 + 3.7999 4.0408 4.3799 4.4842 5.2656 6.2438 6.4356 6.8655 + 10.1653 10.3696 10.6341 10.7508 11.4499 11.6487 13.0163 13.7863 + 14.2655 14.4420 + + k = 0.9696 1.2120 0.8583 ( 2768 PWs) bands (ev): + + -48.9900 -48.9608 -25.5579 -25.4721 -25.3888 -25.3365 -25.2731 -25.2298 + -9.8237 -9.1447 -9.1080 -8.8472 2.4218 2.9073 3.3656 3.5257 + 4.0221 4.3018 4.8039 5.3190 5.6230 5.9583 6.4439 6.7165 + 10.1047 10.3036 10.5936 10.7352 11.0698 11.3429 12.7161 13.5187 + 13.8409 14.2486 + + k = 1.1514 1.3938 0.8583 ( 2771 PWs) bands (ev): + + -48.9953 -48.9583 -25.5468 -25.4214 -25.3716 -25.3040 -25.2761 -25.2418 + -10.1169 -9.3568 -9.2556 -8.9494 2.6835 3.2705 3.3310 3.5359 + 4.6641 4.9515 5.2748 5.5725 5.7743 6.3819 6.4356 6.5687 + 9.8664 10.2182 10.4865 10.6629 10.8837 11.3762 12.2831 13.0324 + 13.0841 13.9550 + + k = 1.3332 1.5756 0.8583 ( 2757 PWs) bands (ev): + + -48.9973 -48.9575 -25.5417 -25.3868 -25.3754 -25.2891 -25.2769 -25.2515 + -10.2286 -9.4502 -9.3040 -9.0020 3.0830 3.1783 3.3115 3.5122 + 4.8381 5.0616 5.5724 5.8258 5.8738 6.2270 6.5932 6.7732 + 9.5617 9.8962 10.7519 10.8180 11.1018 11.1047 12.2295 12.6884 + 12.8282 13.6794 + + k = 1.5150 1.7574 0.8583 ( 2771 PWs) bands (ev): + + -48.9953 -48.9583 -25.5468 -25.4214 -25.3716 -25.3040 -25.2761 -25.2418 + -10.1169 -9.3568 -9.2556 -8.9494 2.6835 3.2705 3.3310 3.5359 + 4.6641 4.9515 5.2748 5.5725 5.7743 6.3819 6.4356 6.5687 + 9.8664 10.2182 10.4865 10.6629 10.8837 11.3762 12.2831 13.0324 + 13.0841 13.9550 + + k = 1.6968 1.9392 0.8583 ( 2768 PWs) bands (ev): + + -48.9900 -48.9608 -25.5579 -25.4721 -25.3888 -25.3365 -25.2731 -25.2298 + -9.8237 -9.1447 -9.1080 -8.8472 2.4218 2.9073 3.3656 3.5257 + 4.0221 4.3018 4.8039 5.3190 5.6230 5.9583 6.4439 6.7165 + 10.1047 10.3036 10.5936 10.7352 11.0698 11.3429 12.7161 13.5187 + 13.8409 14.2486 + + k = 1.8786 2.1210 0.8583 ( 2773 PWs) bands (ev): + + -48.9830 -48.9649 -25.5646 -25.5149 -25.4088 -25.3738 -25.2629 -25.2287 + -9.4625 -9.0271 -8.8562 -8.7984 2.4928 2.6362 2.9894 3.4062 + 3.4773 3.9378 4.4371 4.4435 5.2200 6.1400 6.5207 6.8242 + 10.2603 10.3883 10.7060 10.7412 11.6259 11.6994 13.1175 13.7179 + 14.3501 14.4776 + + k = 2.0604 2.3029 0.8583 ( 2784 PWs) bands (ev): + + -48.9787 -48.9680 -25.5630 -25.5349 -25.4142 -25.3935 -25.2543 -25.2330 + -9.2418 -9.0264 -8.8063 -8.7393 2.4846 2.5631 3.1457 3.1611 + 3.4820 3.4953 3.9495 4.3120 5.3069 5.8543 6.6928 6.8915 + 10.4596 10.5533 10.6552 10.7046 11.8470 11.8897 13.3111 13.7243 + 14.4427 14.6087 + + k = 2.2423 2.4847 0.8583 ( 2773 PWs) bands (ev): + + -48.9830 -48.9649 -25.5646 -25.5149 -25.4088 -25.3738 -25.2629 -25.2287 + -9.4625 -9.0271 -8.8562 -8.7984 2.4928 2.6362 2.9894 3.4062 + 3.4773 3.9378 4.4371 4.4435 5.2200 6.1400 6.5207 6.8242 + 10.2603 10.3883 10.7060 10.7412 11.6259 11.6994 13.1175 13.7179 + 14.3501 14.4776 + + k = 1.2120 1.2120 0.9536 ( 2771 PWs) bands (ev): + + -48.9984 -48.9546 -25.5714 -25.4135 -25.3811 -25.3120 -25.2825 -25.2180 + -10.1332 -9.2641 -9.2356 -8.9021 2.7693 2.9605 3.2075 3.6153 + 4.4971 5.0704 5.3678 5.5714 5.6418 6.0328 6.4285 6.8015 + 10.0132 10.1190 10.3894 10.7345 10.8503 11.0844 12.5485 13.2792 + 13.4101 13.8994 + + k = 1.3938 1.3938 0.9536 ( 2764 PWs) bands (ev): + + -49.0027 -48.9525 -25.5700 -25.3694 -25.3669 -25.2849 -25.2828 -25.2299 + -10.3686 -9.4181 -9.3315 -8.9728 3.2124 3.2152 3.2430 3.5256 + 4.9837 5.0459 5.3288 6.0696 6.0846 6.2202 6.7005 6.7705 + 9.3154 9.8820 10.9247 10.9420 11.1968 11.2003 12.1462 12.5025 + 12.5362 13.6001 + + k = 1.5756 1.5756 0.9536 ( 2765 PWs) bands (ev): + + -49.0018 -48.9530 -25.5703 -25.3796 -25.3700 -25.2909 -25.2829 -25.2262 + -10.3194 -9.3847 -9.3114 -8.9575 3.0881 3.1735 3.2175 3.5555 + 4.8602 5.0845 5.3896 5.9338 5.9870 6.3144 6.4888 6.7478 + 9.5300 9.9326 10.7663 10.8616 11.0744 11.0977 12.2977 12.7417 + 12.7459 13.6739 + + k = 1.7574 1.7574 0.9536 ( 2766 PWs) bands (ev): + + -48.9960 -48.9559 -25.5722 -25.4341 -25.3882 -25.3255 -25.2812 -25.2155 + -10.0046 -9.1938 -9.1767 -8.8661 2.6184 2.8412 3.1961 3.6510 + 4.3090 4.8914 5.0693 5.3538 5.5520 6.0037 6.4598 6.8387 + 10.0125 10.2991 10.3882 10.7031 10.8402 11.1835 12.6601 13.4885 + 13.7545 14.0202 + + k = 1.9392 1.9392 0.9536 ( 2771 PWs) bands (ev): + + -48.9868 -48.9616 -25.5729 -25.4966 -25.4078 -25.3694 -25.2705 -25.2186 + -9.5511 -9.0397 -8.9361 -8.7617 2.3697 2.5910 3.0933 3.6252 + 3.9541 3.9659 4.2783 4.3547 5.2988 6.2586 6.4284 6.8894 + 10.1702 10.3901 10.6123 10.7374 11.4563 11.6575 13.0188 13.7937 + 14.2817 14.4824 + + k = 2.1210 2.1210 0.9536 ( 2787 PWs) bands (ev): + + -48.9764 -48.9699 -25.5627 -25.5441 -25.4128 -25.4029 -25.2503 -25.2354 + -9.1581 -9.0224 -8.7719 -8.7283 2.5792 2.6814 2.9134 3.0140 + 3.3339 3.3530 4.1195 4.2712 5.2454 5.5920 6.8262 6.9415 + 10.4480 10.5696 10.6965 10.7940 11.9408 11.9796 13.4590 13.7082 + 14.4437 14.5827 + + k = 2.3029 2.3029 0.9536 ( 2784 PWs) bands (ev): + + -48.9799 -48.9668 -25.5681 -25.5308 -25.4135 -25.3939 -25.2577 -25.2287 + -9.2694 -9.0018 -8.8141 -8.7273 2.4562 2.6065 2.9898 3.2267 + 3.4958 3.5384 4.0559 4.3067 5.1844 5.8201 6.7186 6.9480 + 10.3644 10.6014 10.6015 10.7954 11.8314 11.9138 13.3091 13.7805 + 14.3797 14.6118 + + k = 2.4847 2.4847 0.9536 ( 2772 PWs) bands (ev): + + -48.9902 -48.9594 -25.5733 -25.4766 -25.4022 -25.3551 -25.2753 -25.2158 + -9.7061 -9.0845 -9.0130 -8.7926 2.4082 2.6455 3.1403 3.6947 + 4.0290 4.2783 4.5088 4.6407 5.4001 6.2647 6.4076 6.8570 + 10.0796 10.3175 10.5987 10.6989 11.2157 11.4940 12.8901 13.7396 + 14.2177 14.3065 + + Writing all to output data dir ./out/TiO2.save/ : + XML data file, pseudopotentials, collected wavefunctions + + init_run : 0.72s CPU 0.79s WALL ( 1 calls) + electrons : 55.49s CPU 57.69s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + wfcinit:atom : 0.02s CPU 0.03s WALL ( 72 calls) + wfcinit:wfcr : 2.56s CPU 2.67s WALL ( 72 calls) + potinit : 0.25s CPU 0.28s WALL ( 1 calls) + hinit0 : 0.43s CPU 0.44s WALL ( 1 calls) + + Called by electrons: + c_bands : 55.49s CPU 57.68s WALL ( 1 calls) + v_of_rho : 0.06s CPU 0.09s WALL ( 1 calls) + v_h : 0.00s CPU 0.01s WALL ( 1 calls) + v_xc : 0.06s CPU 0.09s WALL ( 1 calls) + newd : 0.02s CPU 0.04s WALL ( 1 calls) + PAW_pot : 0.03s CPU 0.03s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.04s CPU 0.04s WALL ( 72 calls) + cegterg : 50.99s CPU 53.01s WALL ( 144 calls) + + Called by sum_band: + + Called by *egterg: + cdiaghg : 2.79s CPU 2.84s WALL ( 2058 calls) + cegterg:over : 1.59s CPU 1.64s WALL ( 1986 calls) + cegterg:upda : 0.89s CPU 0.90s WALL ( 1986 calls) + cegterg:last : 2.02s CPU 2.03s WALL ( 1305 calls) + h_psi : 44.81s CPU 46.78s WALL ( 2202 calls) + s_psi : 0.70s CPU 0.72s WALL ( 2202 calls) + g_psi : 0.21s CPU 0.21s WALL ( 1986 calls) + + Called by h_psi: + h_psi:calbec : 1.10s CPU 1.14s WALL ( 2202 calls) + vloc_psi : 42.81s CPU 44.70s WALL ( 2202 calls) + add_vuspsi : 0.78s CPU 0.81s WALL ( 2202 calls) + + General routines + calbec : 1.09s CPU 1.14s WALL ( 2202 calls) + fft : 0.26s CPU 0.27s WALL ( 13 calls) + ffts : 0.15s CPU 0.15s WALL ( 1 calls) + fftw : 34.31s CPU 35.82s WALL ( 96150 calls) + interpolate : 0.15s CPU 0.15s WALL ( 1 calls) + davcio : 0.04s CPU 0.05s WALL ( 144 calls) + + Parallel routines + + PAW routines + PAW_pot : 0.03s CPU 0.03s WALL ( 1 calls) + + PWSCF : 56.80s CPU 1m 1.33s WALL + + + This run was terminated on: 16:16:34 13May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------=