Program PWSCF v.6.3MaX starts on 28Jul2019 at 11:14:37 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); 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 24 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 24 Reading input from b3.in Warning: card &IONS ignored Warning: card ION_DYNAMICS = 'BFGS' ignored Warning: card / ignored Warning: card &CELL ignored Warning: card CELL_DYNAMICS = 'BFGS' ignored Warning: card CELL_DOFREE='2DXY' ignored Warning: card / ignored Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./tmp_1/nbn.save/ file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Nb.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4D renormalized 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 61 31 8 30085 10653 1620 Max 62 32 9 30138 10702 1709 Sum 1483 745 211 722939 256073 40067 bravais-lattice index = 0 lattice parameter (alat) = 1.8890 a.u. unit-cell volume = 2910.6883 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 75.0000 Ry charge density cutoff = 600.0000 Ry Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 5.965290 celldm(2)= 0.000000 celldm(3)= 15.833261 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 3.157909 0.000000 0.000000 ) a(2) = ( -1.578954 2.734829 0.000000 ) a(3) = ( 0.000000 0.000000 50.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.316665 0.182827 0.000000 ) b(2) = ( -0.000000 0.365654 0.000000 ) b(3) = ( 0.000000 0.000000 0.020000 ) PseudoPot. # 1 for N read from file: /home/sahota86/softwares/qe/6.3/pslibrary-master/pbe/PSEUDOPOTENTIALS/N.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: b27264d4f08e38fc0cbff193d5e2a49c Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.6.3MaX Shape of augmentation charge: PSQ Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Nb read from file: /home/sahota86/softwares/qe/6.3/pslibrary-master/pbe/PSEUDOPOTENTIALS/Nb.pbe-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: a92b9bb4e01d5a8a1b56e0c26c34d98c Pseudo is Projector augmented-wave + core cor, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.6.3MaX Shape of augmentation charge: PSQ Using radial grid of 1227 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 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00000 N ( 1.00) Nb 13.00 92.90600 Nb( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( -0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Cartesian axes site n. atom positions (alat units) 1 N tau( 1) = ( 0.0000001 1.8239202 25.8909041 ) 2 Nb tau( 2) = ( 0.0000000 0.0000000 25.1090758 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 N tau( 1) = ( 0.3334615 0.6669229 0.5178181 ) 2 Nb tau( 2) = ( 0.0000000 0.0000000 0.5021815 ) number of k points= 88 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025000 k( 2) = ( 0.0000000 0.0000000 0.0200000), wk = 0.0025000 k( 3) = ( -0.0000000 0.0182827 0.0000000), wk = 0.0150000 k( 4) = ( -0.0000000 0.0182827 0.0200000), wk = 0.0150000 k( 5) = ( -0.0000000 0.0365654 0.0000000), wk = 0.0150000 k( 6) = ( -0.0000000 0.0365654 0.0200000), wk = 0.0150000 k( 7) = ( -0.0000000 0.0548480 0.0000000), wk = 0.0150000 k( 8) = ( -0.0000000 0.0548480 0.0200000), wk = 0.0150000 k( 9) = ( -0.0000000 0.0731307 0.0000000), wk = 0.0150000 k( 10) = ( -0.0000000 0.0731307 0.0200000), wk = 0.0150000 k( 11) = ( -0.0000000 0.0914134 0.0000000), wk = 0.0150000 k( 12) = ( -0.0000000 0.0914134 0.0200000), wk = 0.0150000 k( 13) = ( -0.0000000 0.1096961 0.0000000), wk = 0.0150000 k( 14) = ( -0.0000000 0.1096961 0.0200000), wk = 0.0150000 k( 15) = ( -0.0000000 0.1279787 0.0000000), wk = 0.0150000 k( 16) = ( -0.0000000 0.1279787 0.0200000), wk = 0.0150000 k( 17) = ( -0.0000000 0.1462614 0.0000000), wk = 0.0150000 k( 18) = ( -0.0000000 0.1462614 0.0200000), wk = 0.0150000 k( 19) = ( -0.0000000 0.1645441 0.0000000), wk = 0.0150000 k( 20) = ( -0.0000000 0.1645441 0.0200000), wk = 0.0150000 k( 21) = ( 0.0000000 -0.1828268 0.0000000), wk = 0.0075000 k( 22) = ( 0.0000000 -0.1828268 0.0200000), wk = 0.0075000 k( 23) = ( 0.0158333 0.0274240 0.0000000), wk = 0.0150000 k( 24) = ( 0.0158333 0.0274240 0.0200000), wk = 0.0150000 k( 25) = ( 0.0158333 0.0457067 0.0000000), wk = 0.0300000 k( 26) = ( 0.0158333 0.0457067 0.0200000), wk = 0.0300000 k( 27) = ( 0.0158333 0.0639894 0.0000000), wk = 0.0300000 k( 28) = ( 0.0158333 0.0639894 0.0200000), wk = 0.0300000 k( 29) = ( 0.0158333 0.0822721 0.0000000), wk = 0.0300000 k( 30) = ( 0.0158333 0.0822721 0.0200000), wk = 0.0300000 k( 31) = ( 0.0158333 0.1005547 0.0000000), wk = 0.0300000 k( 32) = ( 0.0158333 0.1005547 0.0200000), wk = 0.0300000 k( 33) = ( 0.0158333 0.1188374 0.0000000), wk = 0.0300000 k( 34) = ( 0.0158333 0.1188374 0.0200000), wk = 0.0300000 k( 35) = ( 0.0158333 0.1371201 0.0000000), wk = 0.0300000 k( 36) = ( 0.0158333 0.1371201 0.0200000), wk = 0.0300000 k( 37) = ( 0.0158333 0.1554028 0.0000000), wk = 0.0300000 k( 38) = ( 0.0158333 0.1554028 0.0200000), wk = 0.0300000 k( 39) = ( 0.0158333 0.1736854 0.0000000), wk = 0.0300000 k( 40) = ( 0.0158333 0.1736854 0.0200000), wk = 0.0300000 k( 41) = ( 0.0316665 0.0548480 0.0000000), wk = 0.0150000 k( 42) = ( 0.0316665 0.0548480 0.0200000), wk = 0.0150000 k( 43) = ( 0.0316665 0.0731307 0.0000000), wk = 0.0300000 k( 44) = ( 0.0316665 0.0731307 0.0200000), wk = 0.0300000 k( 45) = ( 0.0316665 0.0914134 0.0000000), wk = 0.0300000 k( 46) = ( 0.0316665 0.0914134 0.0200000), wk = 0.0300000 k( 47) = ( 0.0316665 0.1096961 0.0000000), wk = 0.0300000 k( 48) = ( 0.0316665 0.1096961 0.0200000), wk = 0.0300000 k( 49) = ( 0.0316665 0.1279787 0.0000000), wk = 0.0300000 k( 50) = ( 0.0316665 0.1279787 0.0200000), wk = 0.0300000 k( 51) = ( 0.0316665 0.1462614 0.0000000), wk = 0.0300000 k( 52) = ( 0.0316665 0.1462614 0.0200000), wk = 0.0300000 k( 53) = ( 0.0316665 0.1645441 0.0000000), wk = 0.0300000 k( 54) = ( 0.0316665 0.1645441 0.0200000), wk = 0.0300000 k( 55) = ( 0.0316665 0.1828268 0.0000000), wk = 0.0150000 k( 56) = ( 0.0316665 0.1828268 0.0200000), wk = 0.0150000 k( 57) = ( 0.0474998 0.0822721 0.0000000), wk = 0.0150000 k( 58) = ( 0.0474998 0.0822721 0.0200000), wk = 0.0150000 k( 59) = ( 0.0474998 0.1005547 0.0000000), wk = 0.0300000 k( 60) = ( 0.0474998 0.1005547 0.0200000), wk = 0.0300000 k( 61) = ( 0.0474998 0.1188374 0.0000000), wk = 0.0300000 k( 62) = ( 0.0474998 0.1188374 0.0200000), wk = 0.0300000 k( 63) = ( 0.0474998 0.1371201 0.0000000), wk = 0.0300000 k( 64) = ( 0.0474998 0.1371201 0.0200000), wk = 0.0300000 k( 65) = ( 0.0474998 0.1554028 0.0000000), wk = 0.0300000 k( 66) = ( 0.0474998 0.1554028 0.0200000), wk = 0.0300000 k( 67) = ( 0.0474998 0.1736854 0.0000000), wk = 0.0300000 k( 68) = ( 0.0474998 0.1736854 0.0200000), wk = 0.0300000 k( 69) = ( 0.0633330 0.1096961 0.0000000), wk = 0.0150000 k( 70) = ( 0.0633330 0.1096961 0.0200000), wk = 0.0150000 k( 71) = ( 0.0633330 0.1279787 0.0000000), wk = 0.0300000 k( 72) = ( 0.0633330 0.1279787 0.0200000), wk = 0.0300000 k( 73) = ( 0.0633330 0.1462614 0.0000000), wk = 0.0300000 k( 74) = ( 0.0633330 0.1462614 0.0200000), wk = 0.0300000 k( 75) = ( 0.0633330 0.1645441 0.0000000), wk = 0.0300000 k( 76) = ( 0.0633330 0.1645441 0.0200000), wk = 0.0300000 k( 77) = ( 0.0633330 0.1828268 0.0000000), wk = 0.0150000 k( 78) = ( 0.0633330 0.1828268 0.0200000), wk = 0.0150000 k( 79) = ( 0.0791663 0.1371201 0.0000000), wk = 0.0150000 k( 80) = ( 0.0791663 0.1371201 0.0200000), wk = 0.0150000 k( 81) = ( 0.0791663 0.1554028 0.0000000), wk = 0.0300000 k( 82) = ( 0.0791663 0.1554028 0.0200000), wk = 0.0300000 k( 83) = ( 0.0791663 0.1736854 0.0000000), wk = 0.0300000 k( 84) = ( 0.0791663 0.1736854 0.0200000), wk = 0.0300000 k( 85) = ( 0.0949996 0.1645441 0.0000000), wk = 0.0150000 k( 86) = ( 0.0949996 0.1645441 0.0200000), wk = 0.0150000 k( 87) = ( 0.0949996 0.1828268 0.0000000), wk = 0.0150000 k( 88) = ( 0.0949996 0.1828268 0.0200000), wk = 0.0150000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025000 k( 2) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0025000 k( 3) = ( -0.0000000 0.0500000 0.0000000), wk = 0.0150000 k( 4) = ( -0.0000000 0.0500000 1.0000000), wk = 0.0150000 k( 5) = ( -0.0000000 0.1000000 0.0000000), wk = 0.0150000 k( 6) = ( -0.0000000 0.1000000 1.0000000), wk = 0.0150000 k( 7) = ( -0.0000000 0.1500000 0.0000000), wk = 0.0150000 k( 8) = ( -0.0000000 0.1500000 1.0000000), wk = 0.0150000 k( 9) = ( -0.0000000 0.2000000 0.0000000), wk = 0.0150000 k( 10) = ( -0.0000000 0.2000000 1.0000000), wk = 0.0150000 k( 11) = ( -0.0000000 0.2500000 0.0000000), wk = 0.0150000 k( 12) = ( -0.0000000 0.2500000 1.0000000), wk = 0.0150000 k( 13) = ( -0.0000000 0.3000000 0.0000000), wk = 0.0150000 k( 14) = ( -0.0000000 0.3000000 1.0000000), wk = 0.0150000 k( 15) = ( -0.0000000 0.3500000 0.0000000), wk = 0.0150000 k( 16) = ( -0.0000000 0.3500000 1.0000000), wk = 0.0150000 k( 17) = ( -0.0000000 0.4000000 0.0000000), wk = 0.0150000 k( 18) = ( -0.0000000 0.4000000 1.0000000), wk = 0.0150000 k( 19) = ( -0.0000000 0.4500000 0.0000000), wk = 0.0150000 k( 20) = ( -0.0000000 0.4500000 1.0000000), wk = 0.0150000 k( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0075000 k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0075000 k( 23) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0150000 k( 24) = ( 0.0500000 0.0500000 1.0000000), wk = 0.0150000 k( 25) = ( 0.0500000 0.1000000 0.0000000), wk = 0.0300000 k( 26) = ( 0.0500000 0.1000000 1.0000000), wk = 0.0300000 k( 27) = ( 0.0500000 0.1500000 0.0000000), wk = 0.0300000 k( 28) = ( 0.0500000 0.1500000 1.0000000), wk = 0.0300000 k( 29) = ( 0.0500000 0.2000000 0.0000000), wk = 0.0300000 k( 30) = ( 0.0500000 0.2000000 1.0000000), wk = 0.0300000 k( 31) = ( 0.0500000 0.2500000 0.0000000), wk = 0.0300000 k( 32) = ( 0.0500000 0.2500000 1.0000000), wk = 0.0300000 k( 33) = ( 0.0500000 0.3000000 0.0000000), wk = 0.0300000 k( 34) = ( 0.0500000 0.3000000 1.0000000), wk = 0.0300000 k( 35) = ( 0.0500000 0.3500000 0.0000000), wk = 0.0300000 k( 36) = ( 0.0500000 0.3500000 1.0000000), wk = 0.0300000 k( 37) = ( 0.0500000 0.4000000 0.0000000), wk = 0.0300000 k( 38) = ( 0.0500000 0.4000000 1.0000000), wk = 0.0300000 k( 39) = ( 0.0500000 0.4500000 0.0000000), wk = 0.0300000 k( 40) = ( 0.0500000 0.4500000 1.0000000), wk = 0.0300000 k( 41) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0150000 k( 42) = ( 0.1000000 0.1000000 1.0000000), wk = 0.0150000 k( 43) = ( 0.1000000 0.1500000 0.0000000), wk = 0.0300000 k( 44) = ( 0.1000000 0.1500000 1.0000000), wk = 0.0300000 k( 45) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0300000 k( 46) = ( 0.1000000 0.2000000 1.0000000), wk = 0.0300000 k( 47) = ( 0.1000000 0.2500000 0.0000000), wk = 0.0300000 k( 48) = ( 0.1000000 0.2500000 1.0000000), wk = 0.0300000 k( 49) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0300000 k( 50) = ( 0.1000000 0.3000000 1.0000000), wk = 0.0300000 k( 51) = ( 0.1000000 0.3500000 0.0000000), wk = 0.0300000 k( 52) = ( 0.1000000 0.3500000 1.0000000), wk = 0.0300000 k( 53) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0300000 k( 54) = ( 0.1000000 0.4000000 1.0000000), wk = 0.0300000 k( 55) = ( 0.1000000 0.4500000 0.0000000), wk = 0.0150000 k( 56) = ( 0.1000000 0.4500000 1.0000000), wk = 0.0150000 k( 57) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0150000 k( 58) = ( 0.1500000 0.1500000 1.0000000), wk = 0.0150000 k( 59) = ( 0.1500000 0.2000000 0.0000000), wk = 0.0300000 k( 60) = ( 0.1500000 0.2000000 1.0000000), wk = 0.0300000 k( 61) = ( 0.1500000 0.2500000 0.0000000), wk = 0.0300000 k( 62) = ( 0.1500000 0.2500000 1.0000000), wk = 0.0300000 k( 63) = ( 0.1500000 0.3000000 0.0000000), wk = 0.0300000 k( 64) = ( 0.1500000 0.3000000 1.0000000), wk = 0.0300000 k( 65) = ( 0.1500000 0.3500000 0.0000000), wk = 0.0300000 k( 66) = ( 0.1500000 0.3500000 1.0000000), wk = 0.0300000 k( 67) = ( 0.1500000 0.4000000 0.0000000), wk = 0.0300000 k( 68) = ( 0.1500000 0.4000000 1.0000000), wk = 0.0300000 k( 69) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0150000 k( 70) = ( 0.2000000 0.2000000 1.0000000), wk = 0.0150000 k( 71) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0300000 k( 72) = ( 0.2000000 0.2500000 1.0000000), wk = 0.0300000 k( 73) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0300000 k( 74) = ( 0.2000000 0.3000000 1.0000000), wk = 0.0300000 k( 75) = ( 0.2000000 0.3500000 0.0000000), wk = 0.0300000 k( 76) = ( 0.2000000 0.3500000 1.0000000), wk = 0.0300000 k( 77) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0150000 k( 78) = ( 0.2000000 0.4000000 1.0000000), wk = 0.0150000 k( 79) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0150000 k( 80) = ( 0.2500000 0.2500000 1.0000000), wk = 0.0150000 k( 81) = ( 0.2500000 0.3000000 0.0000000), wk = 0.0300000 k( 82) = ( 0.2500000 0.3000000 1.0000000), wk = 0.0300000 k( 83) = ( 0.2500000 0.3500000 0.0000000), wk = 0.0300000 k( 84) = ( 0.2500000 0.3500000 1.0000000), wk = 0.0300000 k( 85) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0150000 k( 86) = ( 0.3000000 0.3000000 1.0000000), wk = 0.0150000 k( 87) = ( 0.3000000 0.3500000 0.0000000), wk = 0.0150000 k( 88) = ( 0.3000000 0.3500000 1.0000000), wk = 0.0150000 Dense grid: 722939 G-vectors FFT dimensions: ( 48, 48, 750) Smooth grid: 256073 G-vectors FFT dimensions: ( 36, 36, 540) Dynamical RAM for wfc: 0.24 MB Dynamical RAM for wfc (w. buffer): 0.24 MB Dynamical RAM for str. fact: 0.92 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 0.53 MB Dynamical RAM for qrad: 1.19 MB Dynamical RAM for rho,v,vnew: 3.07 MB Dynamical RAM for G-vectors: 1.80 MB Dynamical RAM for h,s,v(r/c): 0.11 MB Dynamical RAM for : 0.00 MB Dynamical RAM for psi: 0.97 MB Dynamical RAM for hpsi: 0.97 MB Dynamical RAM for spsi: 0.97 MB Dynamical RAM for wfcinit/wfcrot: 0.70 MB Dynamical RAM for addusdens: 85.92 MB Estimated static dynamical RAM per process > 11.94 MB Estimated max dynamical RAM per process > 97.86 MB Estimated total dynamical RAM > 2.29 GB The potential is recalculated from file : ./tmp_1/nbn.save/charge-density.dat negative rho (up, down): 3.274E-04 0.000E+00 Starting wfcs are 17 randomized atomic wfcs Checking if some PAW data can be deallocated... PAW data deallocated on 12 nodes for type: 1 PAW data deallocated on 12 nodes for type: 2 Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.2 secs Computing kpt #: 2 total cpu time spent up to now is 4.5 secs Computing kpt #: 3 total cpu time spent up to now is 4.7 secs Computing kpt #: 4 total cpu time spent up to now is 5.0 secs Computing kpt #: 5 total cpu time spent up to now is 5.3 secs Computing kpt #: 6 total cpu time spent up to now is 5.5 secs Computing kpt #: 7 total cpu time spent up to now is 5.7 secs Computing kpt #: 8 total cpu time spent up to now is 6.1 secs Computing kpt #: 9 total cpu time spent up to now is 6.3 secs Computing kpt #: 10 total cpu time spent up to now is 6.5 secs Computing kpt #: 11 total cpu time spent up to now is 6.7 secs Computing kpt #: 12 total cpu time spent up to now is 7.0 secs Computing kpt #: 13 total cpu time spent up to now is 7.3 secs Computing kpt #: 14 total cpu time spent up to now is 7.6 secs Computing kpt #: 15 total cpu time spent up to now is 7.8 secs Computing kpt #: 16 total cpu time spent up to now is 8.0 secs Computing kpt #: 17 total cpu time spent up to now is 8.2 secs Computing kpt #: 18 total cpu time spent up to now is 8.4 secs Computing kpt #: 19 total cpu time spent up to now is 8.6 secs Computing kpt #: 20 total cpu time spent up to now is 8.8 secs Computing kpt #: 21 total cpu time spent up to now is 9.1 secs Computing kpt #: 22 total cpu time spent up to now is 9.3 secs Computing kpt #: 23 total cpu time spent up to now is 9.5 secs Computing kpt #: 24 total cpu time spent up to now is 9.8 secs Computing kpt #: 25 total cpu time spent up to now is 10.0 secs Computing kpt #: 26 total cpu time spent up to now is 10.3 secs Computing kpt #: 27 total cpu time spent up to now is 10.5 secs Computing kpt #: 28 total cpu time spent up to now is 10.8 secs Computing kpt #: 29 total cpu time spent up to now is 11.0 secs Computing kpt #: 30 total cpu time spent up to now is 11.2 secs Computing kpt #: 31 total cpu time spent up to now is 11.4 secs Computing kpt #: 32 total cpu time spent up to now is 11.6 secs Computing kpt #: 33 total cpu time spent up to now is 11.9 secs Computing kpt #: 34 total cpu time spent up to now is 12.1 secs Computing kpt #: 35 total cpu time spent up to now is 12.3 secs Computing kpt #: 36 total cpu time spent up to now is 12.5 secs Computing kpt #: 37 total cpu time spent up to now is 12.7 secs Computing kpt #: 38 total cpu time spent up to now is 12.9 secs Computing kpt #: 39 total cpu time spent up to now is 13.1 secs Computing kpt #: 40 total cpu time spent up to now is 13.3 secs Computing kpt #: 41 total cpu time spent up to now is 13.5 secs Computing kpt #: 42 total cpu time spent up to now is 13.7 secs Computing kpt #: 43 total cpu time spent up to now is 13.9 secs Computing kpt #: 44 total cpu time spent up to now is 14.1 secs Computing kpt #: 45 total cpu time spent up to now is 14.3 secs Computing kpt #: 46 total cpu time spent up to now is 14.5 secs Computing kpt #: 47 total cpu time spent up to now is 14.8 secs Computing kpt #: 48 total cpu time spent up to now is 15.0 secs Computing kpt #: 49 total cpu time spent up to now is 15.2 secs Computing kpt #: 50 total cpu time spent up to now is 15.4 secs Computing kpt #: 51 total cpu time spent up to now is 15.6 secs Computing kpt #: 52 total cpu time spent up to now is 15.8 secs Computing kpt #: 53 total cpu time spent up to now is 16.0 secs Computing kpt #: 54 total cpu time spent up to now is 16.2 secs Computing kpt #: 55 total cpu time spent up to now is 16.4 secs Computing kpt #: 56 total cpu time spent up to now is 16.6 secs Computing kpt #: 57 total cpu time spent up to now is 16.8 secs Computing kpt #: 58 total cpu time spent up to now is 17.0 secs Computing kpt #: 59 total cpu time spent up to now is 17.2 secs Computing kpt #: 60 total cpu time spent up to now is 17.4 secs Computing kpt #: 61 total cpu time spent up to now is 17.7 secs Computing kpt #: 62 total cpu time spent up to now is 17.9 secs Computing kpt #: 63 total cpu time spent up to now is 18.1 secs Computing kpt #: 64 total cpu time spent up to now is 18.3 secs Computing kpt #: 65 total cpu time spent up to now is 18.5 secs Computing kpt #: 66 total cpu time spent up to now is 18.7 secs Computing kpt #: 67 total cpu time spent up to now is 18.9 secs Computing kpt #: 68 total cpu time spent up to now is 19.1 secs Computing kpt #: 69 total cpu time spent up to now is 19.5 secs Computing kpt #: 70 total cpu time spent up to now is 19.7 secs Computing kpt #: 71 total cpu time spent up to now is 19.9 secs Computing kpt #: 72 total cpu time spent up to now is 20.3 secs Computing kpt #: 73 total cpu time spent up to now is 20.5 secs Computing kpt #: 74 total cpu time spent up to now is 20.7 secs Computing kpt #: 75 total cpu time spent up to now is 21.1 secs Computing kpt #: 76 total cpu time spent up to now is 21.3 secs Computing kpt #: 77 total cpu time spent up to now is 21.6 secs Computing kpt #: 78 total cpu time spent up to now is 21.8 secs Computing kpt #: 79 total cpu time spent up to now is 22.0 secs Computing kpt #: 80 total cpu time spent up to now is 22.2 secs Computing kpt #: 81 total cpu time spent up to now is 22.4 secs Computing kpt #: 82 total cpu time spent up to now is 22.6 secs Computing kpt #: 83 total cpu time spent up to now is 22.8 secs Computing kpt #: 84 total cpu time spent up to now is 23.1 secs Computing kpt #: 85 total cpu time spent up to now is 23.3 secs Computing kpt #: 86 total cpu time spent up to now is 23.5 secs Computing kpt #: 87 total cpu time spent up to now is 23.7 secs Computing kpt #: 88 total cpu time spent up to now is 23.9 secs ethr = 5.56E-11, avg # of iterations = 17.8 total cpu time spent up to now is 23.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 31959 PWs) bands (ev): -59.4222 -35.5644 -35.2508 -35.2501 -18.7208 -9.0583 -9.0580 -8.7802 -4.6624 -2.6286 -2.6257 -0.7154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0200 ( 31959 PWs) bands (ev): -59.4222 -35.5644 -35.2508 -35.2501 -18.7208 -9.0583 -9.0580 -8.7802 -4.6624 -2.6286 -2.6257 -0.7154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.0183 0.0000 ( 31977 PWs) bands (ev): -59.4203 -35.5625 -35.2686 -35.2548 -18.6968 -9.0929 -9.0231 -8.7461 -4.6337 -2.6537 -2.6433 -0.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.0183 0.0200 ( 31977 PWs) bands (ev): -59.4203 -35.5625 -35.2686 -35.2548 -18.6968 -9.0929 -9.0231 -8.7461 -4.6337 -2.6537 -2.6433 -0.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.0366 0.0000 ( 31935 PWs) bands (ev): -59.4148 -35.5575 -35.3212 -35.2665 -18.6291 -9.1798 -8.9213 -8.6478 -4.5673 -2.7112 -2.6781 -0.5664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.0366 0.0200 ( 31935 PWs) bands (ev): -59.4148 -35.5575 -35.3212 -35.2665 -18.6291 -9.1798 -8.9213 -8.6478 -4.5673 -2.7112 -2.6781 -0.5664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.0548 0.0000 ( 31882 PWs) bands (ev): -59.4062 -35.5534 -35.3984 -35.2847 -18.5297 -9.2847 -8.7641 -8.4884 -4.5054 -2.7514 -2.7082 -0.5468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.0548 0.0200 ( 31882 PWs) bands (ev): -59.4062 -35.5534 -35.3984 -35.2847 -18.5297 -9.2847 -8.7641 -8.4884 -4.5054 -2.7514 -2.7082 -0.5468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.0731 0.0000 ( 31910 PWs) bands (ev): -59.3953 -35.5715 -35.4707 -35.3075 -18.4152 -9.3772 -8.5696 -8.2684 -4.4762 -2.7580 -2.7017 -0.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.0731 0.0200 ( 31910 PWs) bands (ev): -59.3953 -35.5715 -35.4707 -35.3075 -18.4152 -9.3772 -8.5696 -8.2684 -4.4762 -2.7580 -2.7017 -0.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.0914 0.0000 ( 31900 PWs) bands (ev): -59.3833 -35.6531 -35.4871 -35.3326 -18.3028 -9.4392 -8.3612 -7.9923 -4.4714 -2.7589 -2.6275 -0.7996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.0914 0.0200 ( 31900 PWs) bands (ev): -59.3833 -35.6531 -35.4871 -35.3326 -18.3028 -9.4392 -8.3612 -7.9923 -4.4714 -2.7589 -2.6275 -0.7996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.1097 0.0000 ( 31912 PWs) bands (ev): -59.3712 -35.7576 -35.4785 -35.3575 -18.2057 -9.4675 -8.1636 -7.6739 -4.4612 -2.7872 -2.4635 -0.9179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.1097 0.0200 ( 31912 PWs) bands (ev): -59.3712 -35.7576 -35.4785 -35.3575 -18.2057 -9.4675 -8.1636 -7.6739 -4.4612 -2.7872 -2.4635 -0.9179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.1280 0.0000 ( 31926 PWs) bands (ev): -59.3603 -35.8543 -35.4666 -35.3799 -18.1313 -9.4701 -7.9980 -7.3431 -4.4200 -2.8319 -2.2062 -1.0354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.1280 0.0200 ( 31926 PWs) bands (ev): -59.3603 -35.8543 -35.4666 -35.3799 -18.1313 -9.4701 -7.9980 -7.3431 -4.4200 -2.8319 -2.2062 -1.0354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.1463 0.0000 ( 31964 PWs) bands (ev): -59.3516 -35.9308 -35.4562 -35.3976 -18.0810 -9.4600 -7.8770 -7.0482 -4.3456 -2.8436 -1.8843 -1.2170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.1463 0.0200 ( 31964 PWs) bands (ev): -59.3516 -35.9308 -35.4562 -35.3976 -18.0810 -9.4600 -7.8770 -7.0482 -4.3456 -2.8436 -1.8843 -1.2170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.1645 0.0000 ( 32004 PWs) bands (ev): -59.3460 -35.9796 -35.4492 -35.4089 -18.0527 -9.4488 -7.8049 -6.8444 -4.2693 -2.7892 -1.5795 -1.4515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k =-0.0000 0.1645 0.0200 ( 32004 PWs) bands (ev): -59.3460 -35.9796 -35.4492 -35.4089 -18.0527 -9.4488 -7.8049 -6.8444 -4.2693 -2.7892 -1.5795 -1.4515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1828 0.0000 ( 31994 PWs) bands (ev): -59.3441 -35.9964 -35.4468 -35.4128 -18.0437 -9.4442 -7.7811 -6.7719 -4.2371 -2.7384 -1.5777 -1.4431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1828 0.0200 ( 31994 PWs) bands (ev): -59.3441 -35.9964 -35.4468 -35.4128 -18.0437 -9.4442 -7.7811 -6.7719 -4.2371 -2.7384 -1.5777 -1.4431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.0274 0.0000 ( 31939 PWs) bands (ev): -59.4166 -35.5590 -35.3039 -35.2629 -18.6509 -9.1453 -8.9675 -8.6753 -4.5860 -2.7100 -2.6542 -0.5907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.0274 0.0200 ( 31939 PWs) bands (ev): -59.4166 -35.5590 -35.3039 -35.2629 -18.6509 -9.1453 -8.9675 -8.6753 -4.5860 -2.7100 -2.6542 -0.5907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.0457 0.0000 ( 31903 PWs) bands (ev): -59.4095 -35.5541 -35.3682 -35.2789 -18.5673 -9.2263 -8.8701 -8.5289 -4.5211 -2.7960 -2.6468 -0.5394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.0457 0.0200 ( 31903 PWs) bands (ev): -59.4095 -35.5541 -35.3682 -35.2789 -18.5673 -9.2263 -8.8701 -8.5289 -4.5211 -2.7960 -2.6468 -0.5394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.0640 0.0000 ( 31887 PWs) bands (ev): -59.3998 -35.5576 -35.4450 -35.3007 -18.4604 -9.3123 -8.7265 -8.3191 -4.4728 -2.8732 -2.5997 -0.6083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.0640 0.0200 ( 31887 PWs) bands (ev): -59.3998 -35.5576 -35.4450 -35.3007 -18.4604 -9.3123 -8.7265 -8.3191 -4.4728 -2.8732 -2.5997 -0.6083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.0823 0.0000 ( 31911 PWs) bands (ev): -59.3884 -35.6100 -35.4852 -35.3263 -18.3471 -9.3796 -8.5413 -8.0647 -4.4505 -2.9109 -2.5194 -0.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.0823 0.0200 ( 31911 PWs) bands (ev): -59.3884 -35.6100 -35.4852 -35.3263 -18.3471 -9.3796 -8.5413 -8.0647 -4.4505 -2.9109 -2.5194 -0.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.1006 0.0000 ( 31918 PWs) bands (ev): -59.3763 -35.7077 -35.4828 -35.3530 -18.2426 -9.4174 -8.3315 -7.7827 -4.4371 -2.9046 -2.4191 -0.9054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.1006 0.0200 ( 31918 PWs) bands (ev): -59.3763 -35.7077 -35.4828 -35.3530 -18.2426 -9.4174 -8.3315 -7.7827 -4.4371 -2.9046 -2.4191 -0.9054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.1188 0.0000 ( 31933 PWs) bands (ev): -59.3648 -35.8076 -35.4716 -35.3782 -18.1573 -9.4280 -8.1274 -7.4862 -4.4073 -2.8908 -2.2648 -1.0272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.1188 0.0200 ( 31933 PWs) bands (ev): -59.3648 -35.8076 -35.4716 -35.3782 -18.1573 -9.4280 -8.1274 -7.4862 -4.4073 -2.8908 -2.2648 -1.0272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.1371 0.0000 ( 31931 PWs) bands (ev): -59.3550 -35.8931 -35.4604 -35.3994 -18.0954 -9.4215 -7.9624 -7.1950 -4.3489 -2.8889 -2.0146 -1.1850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.1371 0.0200 ( 31931 PWs) bands (ev): -59.3550 -35.8931 -35.4604 -35.3994 -18.0954 -9.4215 -7.9624 -7.1950 -4.3489 -2.8889 -2.0146 -1.1850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.1554 0.0000 ( 31941 PWs) bands (ev): -59.3478 -35.9548 -35.4518 -35.4147 -18.0566 -9.4096 -7.8544 -6.9505 -4.2781 -2.8519 -1.7247 -1.4062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.1554 0.0200 ( 31941 PWs) bands (ev): -59.3478 -35.9548 -35.4518 -35.4147 -18.0566 -9.4096 -7.8544 -6.9505 -4.2781 -2.8519 -1.7247 -1.4062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.1737 0.0000 ( 31982 PWs) bands (ev): -59.3441 -35.9872 -35.4474 -35.4226 -18.0382 -9.4013 -7.8031 -6.8084 -4.2315 -2.7722 -1.6971 -1.4260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0158 0.1737 0.0200 ( 31982 PWs) bands (ev): -59.3441 -35.9872 -35.4474 -35.4226 -18.0382 -9.4013 -7.8031 -6.8084 -4.2315 -2.7722 -1.6971 -1.4260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0317 0.0548 0.0000 ( 31905 PWs) bands (ev): -59.4014 -35.5550 -35.4324 -35.3000 -18.4761 -9.2597 -8.8268 -8.3194 -4.4674 -2.9231 -2.5542 -0.5977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0317 0.0548 0.0200 ( 31905 PWs) bands (ev): -59.4014 -35.5550 -35.4324 -35.3000 -18.4761 -9.2597 -8.8268 -8.3194 -4.4674 -2.9231 -2.5542 -0.5977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0317 0.0731 0.0000 ( 31887 PWs) bands (ev): -59.3910 -35.5878 -35.4792 -35.3275 -18.3704 -9.2845 -8.7360 -8.0675 -4.4184 -3.0341 -2.4222 -0.7537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0317 0.0731 0.0200 ( 31887 PWs) bands (ev): -59.3910 -35.5878 -35.4792 -35.3275 -18.3704 -9.2845 -8.7360 -8.0675 -4.4184 -3.0341 -2.4222 -0.7537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0317 0.0914 0.0000 ( 31898 PWs) bands (ev): -59.3796 -35.6693 -35.4840 -35.3582 -18.2654 -9.3006 -8.5766 -7.8081 -4.3752 -3.0828 -2.2908 -0.9374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0317 0.0914 0.0200 ( 31898 PWs) bands (ev): -59.3796 -35.6693 -35.4840 -35.3582 -18.2654 -9.3006 -8.5766 -7.8081 -4.3752 -3.0828 -2.2908 -0.9374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0317 0.1097 0.0000 ( 31923 PWs) bands (ev): -59.3681 -35.7632 -35.4747 -35.3887 -18.1734 -9.3051 -8.3626 -7.5628 -4.3318 -3.0578 -2.1846 -1.0947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0317 0.1097 0.0200 ( 31923 PWs) bands (ev): -59.3681 -35.7632 -35.4747 -35.3887 -18.1734 -9.3051 -8.3626 -7.5628 -4.3318 -3.0578 -2.1846 -1.0947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0317 0.1280 0.0000 ( 31923 PWs) bands (ev): -59.3577 -35.8493 -35.4637 -35.4158 -18.1015 -9.2993 -8.1371 -7.3330 -4.2800 -3.0073 -2.0533 -1.2511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0317 0.1280 0.0200 ( 31923 PWs) bands (ev): -59.3577 -35.8493 -35.4637 -35.4158 -18.1015 -9.2993 -8.1371 -7.3330 -4.2800 -3.0073 -2.0533 -1.2511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0317 0.1463 0.0000 ( 31934 PWs) bands (ev): -59.3494 -35.9176 -35.4555 -35.4358 -18.0520 -9.2884 -7.9593 -7.1089 -4.2299 -2.9623 -1.8692 -1.4372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0317 0.1463 0.0200 ( 31934 PWs) bands (ev): -59.3494 -35.9176 -35.4555 -35.4358 -18.0520 -9.2884 -7.9593 -7.1089 -4.2299 -2.9623 -1.8692 -1.4372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0317 0.1645 0.0000 ( 31970 PWs) bands (ev): -59.3441 -35.9612 -35.4569 -35.4418 -18.0237 -9.2785 -7.8609 -6.9194 -4.2079 -2.8751 -1.9125 -1.4201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0317 0.1645 0.0200 ( 31970 PWs) bands (ev): -59.3441 -35.9612 -35.4569 -35.4418 -18.0237 -9.2785 -7.8609 -6.9194 -4.2079 -2.8751 -1.9125 -1.4201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0317 0.1828 0.0000 ( 31996 PWs) bands (ev): -59.3422 -35.9762 -35.4602 -35.4410 -18.0146 -9.2745 -7.8317 -6.8415 -4.2073 -2.7997 -2.0418 -1.3277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0317 0.1828 0.0200 ( 31996 PWs) bands (ev): -59.3422 -35.9762 -35.4602 -35.4410 -18.0146 -9.2745 -7.8317 -6.8415 -4.2073 -2.7997 -2.0418 -1.3277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0475 0.0823 0.0000 ( 31916 PWs) bands (ev): -59.3807 -35.6547 -35.4837 -35.3621 -18.2730 -9.2151 -8.7134 -7.8109 -4.3416 -3.1574 -2.2361 -0.9574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0475 0.0823 0.0200 ( 31916 PWs) bands (ev): -59.3807 -35.6547 -35.4837 -35.3621 -18.2730 -9.2151 -8.7134 -7.8109 -4.3416 -3.1574 -2.2361 -0.9574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0475 0.1006 0.0000 ( 31904 PWs) bands (ev): -59.3698 -35.7347 -35.4756 -35.4002 -18.1808 -9.1502 -8.5971 -7.5895 -4.2567 -3.1904 -2.1016 -1.1615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0475 0.1006 0.0200 ( 31904 PWs) bands (ev): -59.3698 -35.7347 -35.4756 -35.4002 -18.1808 -9.1502 -8.5971 -7.5895 -4.2567 -3.1904 -2.1016 -1.1615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0475 0.1188 0.0000 ( 31941 PWs) bands (ev): -59.3594 -35.8119 -35.4655 -35.4364 -18.1028 -9.1186 -8.3752 -7.4160 -4.1824 -3.1434 -2.0368 -1.3321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0475 0.1188 0.0200 ( 31941 PWs) bands (ev): -59.3594 -35.8119 -35.4655 -35.4364 -18.1028 -9.1186 -8.3752 -7.4160 -4.1824 -3.1434 -2.0368 -1.3321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0475 0.1371 0.0000 ( 31937 PWs) bands (ev): -59.3505 -35.8773 -35.4723 -35.4511 -18.0441 -9.1055 -8.1211 -7.2641 -4.1365 -3.0955 -1.9872 -1.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0475 0.1371 0.0200 ( 31937 PWs) bands (ev): -59.3505 -35.8773 -35.4723 -35.4511 -18.0441 -9.1055 -8.1211 -7.2641 -4.1365 -3.0955 -1.9872 -1.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0475 0.1554 0.0000 ( 31946 PWs) bands (ev): -59.3441 -35.9245 -35.4943 -35.4447 -18.0058 -9.0973 -7.9364 -7.0916 -4.1576 -3.0351 -2.0825 -1.4260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0475 0.1554 0.0200 ( 31946 PWs) bands (ev): -59.3441 -35.9245 -35.4943 -35.4447 -18.0058 -9.0973 -7.9364 -7.0916 -4.1576 -3.0351 -2.0825 -1.4260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0475 0.1737 0.0000 ( 31964 PWs) bands (ev): -59.3407 -35.9492 -35.5063 -35.4407 -17.9871 -9.0923 -7.8584 -6.9455 -4.2230 -2.9134 -2.3018 -1.2759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0475 0.1737 0.0200 ( 31964 PWs) bands (ev): -59.3407 -35.9492 -35.5063 -35.4407 -17.9871 -9.0923 -7.8584 -6.9455 -4.2230 -2.9134 -2.3018 -1.2759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0633 0.1097 0.0000 ( 31886 PWs) bands (ev): -59.3600 -35.7967 -35.4658 -35.4463 -18.1027 -8.9939 -8.5252 -7.4419 -4.1332 -3.2063 -2.0232 -1.3676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0633 0.1097 0.0200 ( 31886 PWs) bands (ev): -59.3600 -35.7967 -35.4658 -35.4463 -18.1027 -8.9939 -8.5252 -7.4419 -4.1332 -3.2063 -2.0232 -1.3676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0633 0.1280 0.0000 ( 31902 PWs) bands (ev): -59.3511 -35.8493 -35.4942 -35.4534 -18.0383 -8.9247 -8.2925 -7.3547 -4.0535 -3.1963 -2.0546 -1.4822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0633 0.1280 0.0200 ( 31902 PWs) bands (ev): -59.3511 -35.8493 -35.4942 -35.4534 -18.0383 -8.9247 -8.2925 -7.3547 -4.0535 -3.1963 -2.0546 -1.4822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0633 0.1463 0.0000 ( 31894 PWs) bands (ev): -59.3441 -35.8889 -35.5323 -35.4451 -17.9912 -8.9090 -8.0107 -7.2662 -4.0930 -3.1945 -2.1703 -1.4348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0633 0.1463 0.0200 ( 31894 PWs) bands (ev): -59.3441 -35.8889 -35.5323 -35.4451 -17.9912 -8.9090 -8.0107 -7.2662 -4.0930 -3.1945 -2.1703 -1.4348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0633 0.1645 0.0000 ( 31907 PWs) bands (ev): -59.3395 -35.9134 -35.5578 -35.4395 -17.9629 -8.9044 -7.8416 -7.1149 -4.2723 -3.0949 -2.3791 -1.2642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0633 0.1645 0.0200 ( 31907 PWs) bands (ev): -59.3395 -35.9134 -35.5578 -35.4395 -17.9629 -8.9044 -7.8416 -7.1149 -4.2723 -3.0949 -2.3791 -1.2642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0633 0.1828 0.0000 ( 31938 PWs) bands (ev): -59.3380 -35.9216 -35.5667 -35.4375 -17.9535 -8.9029 -7.7998 -7.0203 -4.3817 -2.9945 -2.5166 -1.1733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0633 0.1828 0.0200 ( 31938 PWs) bands (ev): -59.3380 -35.9216 -35.5667 -35.4375 -17.9535 -8.9029 -7.7998 -7.0203 -4.3817 -2.9945 -2.5166 -1.1733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0792 0.1371 0.0000 ( 31864 PWs) bands (ev): -59.3441 -35.8732 -35.5490 -35.4451 -17.9855 -8.8186 -8.0477 -7.3436 -4.0596 -3.2649 -2.1956 -1.4389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0792 0.1371 0.0200 ( 31864 PWs) bands (ev): -59.3441 -35.8732 -35.5490 -35.4451 -17.9855 -8.8186 -8.0477 -7.3436 -4.0596 -3.2649 -2.1956 -1.4389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0792 0.1554 0.0000 ( 31888 PWs) bands (ev): -59.3389 -35.8848 -35.5950 -35.4388 -17.9487 -8.7844 -7.7679 -7.2917 -4.3170 -3.2117 -2.3812 -1.2691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0792 0.1554 0.0200 ( 31888 PWs) bands (ev): -59.3389 -35.8848 -35.5950 -35.4388 -17.9487 -8.7844 -7.7679 -7.2917 -4.3170 -3.2117 -2.3812 -1.2691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0792 0.1737 0.0000 ( 31940 PWs) bands (ev): -59.3363 -35.8883 -35.6217 -35.4354 -17.9299 -8.7742 -7.6585 -7.1406 -4.6040 -3.0681 -2.5652 -1.1223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0792 0.1737 0.0200 ( 31940 PWs) bands (ev): -59.3363 -35.8883 -35.6217 -35.4354 -17.9299 -8.7742 -7.6585 -7.1406 -4.6040 -3.0681 -2.5652 -1.1223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0950 0.1645 0.0000 ( 31916 PWs) bands (ev): -59.3357 -35.8712 -35.6464 -35.4346 -17.9213 -8.7325 -7.5398 -7.2380 -4.7087 -3.0912 -2.5688 -1.1085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0950 0.1645 0.0200 ( 31916 PWs) bands (ev): -59.3357 -35.8712 -35.6464 -35.4346 -17.9213 -8.7325 -7.5398 -7.2380 -4.7087 -3.0912 -2.5688 -1.1085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0950 0.1828 0.0000 ( 31958 PWs) bands (ev): -59.3345 -35.8626 -35.6681 -35.4332 -17.9118 -8.7194 -7.4960 -7.1357 -4.9091 -2.9884 -2.6826 -1.0427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 k = 0.0950 0.1828 0.0200 ( 31958 PWs) bands (ev): -59.3345 -35.8626 -35.6681 -35.4332 -17.9118 -8.7194 -7.4960 -7.1357 -4.9091 -2.9884 -2.6826 -1.0427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 highest occupied, lowest unoccupied level (ev): -4.0535 -3.2649 ================================================== POLARIZATION CALCULATION !!! NOT THOROUGHLY TESTED !!! -------------------------------------------------- K-POINTS STRINGS USED IN CALCULATIONS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ G-vector along string (2 pi/a): 0.00000 0.00000 0.02000 Modulus of the vector (1/bohr): 0.06652 Number of k-points per string: 2 Number of different strings : 44 IONIC POLARIZATION ~~~~~~~~~~~~~~~~~~ Note: (mod 1) means that the phases (angles ranging from -pi to pi) have been mapped to the interval [-1/2,+1/2) by dividing by 2*pi; (mod 2) refers to the interval [-1,+1) ============================================================================ Ion Species Charge Position Phase ---------------------------------------------------------------------------- 1 N 5.000 0.0000 1.8239 25.8909 -0.41091 (mod 1) 2 Nb 13.000 0.0000 0.0000 25.1091 -0.47164 (mod 1) ---------------------------------------------------------------------------- IONIC PHASE: 0.11745 (mod 1) ============================================================================ ELECTRONIC POLARIZATION ~~~~~~~~~~~~~~~~~~~~~~~ Note: (mod 1) means that the phases (angles ranging from -pi to pi) have been mapped to the interval [-1/2,+1/2) by dividing by 2*pi; (mod 2) refers to the interval [-1,+1) ============================================================================ Spin String Weight First k-point in string Phase ---------------------------------------------------------------------------- up 1 0.002500 0.0000 0.0000 0.0000 0.45794 (mod 1) up 2 0.015000 -0.0000 0.0183 0.0000 0.34857 (mod 1) up 3 0.015000 -0.0000 0.0366 0.0000 0.54411 (mod 1) up 4 0.015000 -0.0000 0.0548 0.0000 0.41683 (mod 1) up 5 0.015000 -0.0000 0.0731 0.0000 0.42982 (mod 1) up 6 0.015000 -0.0000 0.0914 0.0000 0.17259 (mod 1) up 7 0.015000 -0.0000 0.1097 0.0000 0.83233 (mod 1) up 8 0.015000 -0.0000 0.1280 0.0000 0.46967 (mod 1) up 9 0.015000 -0.0000 0.1463 0.0000 0.49056 (mod 1) up 10 0.015000 -0.0000 0.1645 0.0000 0.44001 (mod 1) up 11 0.007500 0.0000 -0.1828 0.0000 0.45127 (mod 1) up 12 0.015000 0.0158 0.0274 0.0000 0.47257 (mod 1) up 13 0.030000 0.0158 0.0457 0.0000 0.47372 (mod 1) up 14 0.030000 0.0158 0.0640 0.0000 0.47431 (mod 1) up 15 0.030000 0.0158 0.0823 0.0000 0.47120 (mod 1) up 16 0.030000 0.0158 0.1006 0.0000 0.45786 (mod 1) up 17 0.030000 0.0158 0.1188 0.0000 0.47573 (mod 1) up 18 0.030000 0.0158 0.1371 0.0000 0.46156 (mod 1) up 19 0.030000 0.0158 0.1554 0.0000 0.50476 (mod 1) up 20 0.030000 0.0158 0.1737 0.0000 0.38232 (mod 1) up 21 0.015000 0.0317 0.0548 0.0000 0.46287 (mod 1) up 22 0.030000 0.0317 0.0731 0.0000 0.48133 (mod 1) up 23 0.030000 0.0317 0.0914 0.0000 0.47163 (mod 1) up 24 0.030000 0.0317 0.1097 0.0000 0.47752 (mod 1) up 25 0.030000 0.0317 0.1280 0.0000 0.35596 (mod 1) up 26 0.030000 0.0317 0.1463 0.0000 0.62757 (mod 1) up 27 0.030000 0.0317 0.1645 0.0000 0.37220 (mod 1) up 28 0.015000 0.0317 0.1828 0.0000 0.91361 (mod 1) up 29 0.015000 0.0475 0.0823 0.0000 0.48384 (mod 1) up 30 0.030000 0.0475 0.1006 0.0000 0.43166 (mod 1) up 31 0.030000 0.0475 0.1188 0.0000 0.43276 (mod 1) up 32 0.030000 0.0475 0.1371 0.0000 0.54847 (mod 1) up 33 0.030000 0.0475 0.1554 0.0000 0.41661 (mod 1) up 34 0.030000 0.0475 0.1737 0.0000 0.42637 (mod 1) up 35 0.015000 0.0633 0.1097 0.0000 0.36761 (mod 1) up 36 0.030000 0.0633 0.1280 0.0000 0.47570 (mod 1) up 37 0.030000 0.0633 0.1463 0.0000 0.47497 (mod 1) up 38 0.030000 0.0633 0.1645 0.0000 0.53281 (mod 1) up 39 0.015000 0.0633 0.1828 0.0000 0.24105 (mod 1) up 40 0.015000 0.0792 0.1371 0.0000 0.40678 (mod 1) up 41 0.030000 0.0792 0.1554 0.0000 0.44851 (mod 1) up 42 0.030000 0.0792 0.1737 0.0000 0.35150 (mod 1) up 43 0.015000 0.0950 0.1645 0.0000 0.44644 (mod 1) up 44 0.015000 0.0950 0.1828 0.0000 0.43236 (mod 1) ---------------------------------------------------------------------------- down 1 0.002500 0.0000 0.0000 0.0000 0.45794 (mod 1) down 2 0.015000 -0.0000 0.0183 0.0000 0.34857 (mod 1) down 3 0.015000 -0.0000 0.0366 0.0000 0.54411 (mod 1) down 4 0.015000 -0.0000 0.0548 0.0000 0.41683 (mod 1) down 5 0.015000 -0.0000 0.0731 0.0000 0.42982 (mod 1) down 6 0.015000 -0.0000 0.0914 0.0000 0.17259 (mod 1) down 7 0.015000 -0.0000 0.1097 0.0000 0.83233 (mod 1) down 8 0.015000 -0.0000 0.1280 0.0000 0.46967 (mod 1) down 9 0.015000 -0.0000 0.1463 0.0000 0.49056 (mod 1) down 10 0.015000 -0.0000 0.1645 0.0000 0.44001 (mod 1) down 11 0.007500 0.0000 -0.1828 0.0000 0.45127 (mod 1) down 12 0.015000 0.0158 0.0274 0.0000 0.47257 (mod 1) down 13 0.030000 0.0158 0.0457 0.0000 0.47372 (mod 1) down 14 0.030000 0.0158 0.0640 0.0000 0.47431 (mod 1) down 15 0.030000 0.0158 0.0823 0.0000 0.47120 (mod 1) down 16 0.030000 0.0158 0.1006 0.0000 0.45786 (mod 1) down 17 0.030000 0.0158 0.1188 0.0000 0.47573 (mod 1) down 18 0.030000 0.0158 0.1371 0.0000 0.46156 (mod 1) down 19 0.030000 0.0158 0.1554 0.0000 0.50476 (mod 1) down 20 0.030000 0.0158 0.1737 0.0000 0.38232 (mod 1) down 21 0.015000 0.0317 0.0548 0.0000 0.46287 (mod 1) down 22 0.030000 0.0317 0.0731 0.0000 0.48133 (mod 1) down 23 0.030000 0.0317 0.0914 0.0000 0.47163 (mod 1) down 24 0.030000 0.0317 0.1097 0.0000 0.47752 (mod 1) down 25 0.030000 0.0317 0.1280 0.0000 0.35596 (mod 1) down 26 0.030000 0.0317 0.1463 0.0000 0.62757 (mod 1) down 27 0.030000 0.0317 0.1645 0.0000 0.37220 (mod 1) down 28 0.015000 0.0317 0.1828 0.0000 0.91361 (mod 1) down 29 0.015000 0.0475 0.0823 0.0000 0.48384 (mod 1) down 30 0.030000 0.0475 0.1006 0.0000 0.43166 (mod 1) down 31 0.030000 0.0475 0.1188 0.0000 0.43276 (mod 1) down 32 0.030000 0.0475 0.1371 0.0000 0.54847 (mod 1) down 33 0.030000 0.0475 0.1554 0.0000 0.41661 (mod 1) down 34 0.030000 0.0475 0.1737 0.0000 0.42637 (mod 1) down 35 0.015000 0.0633 0.1097 0.0000 0.36761 (mod 1) down 36 0.030000 0.0633 0.1280 0.0000 0.47570 (mod 1) down 37 0.030000 0.0633 0.1463 0.0000 0.47497 (mod 1) down 38 0.030000 0.0633 0.1645 0.0000 0.53281 (mod 1) down 39 0.015000 0.0633 0.1828 0.0000 0.24105 (mod 1) down 40 0.015000 0.0792 0.1371 0.0000 0.40678 (mod 1) down 41 0.030000 0.0792 0.1554 0.0000 0.44851 (mod 1) down 42 0.030000 0.0792 0.1737 0.0000 0.35150 (mod 1) down 43 0.015000 0.0950 0.1645 0.0000 0.44644 (mod 1) down 44 0.015000 0.0950 0.1828 0.0000 0.43236 (mod 1) ---------------------------------------------------------------------------- Average phase (up): 0.46091 (mod 1) Average phase (down): 0.46091 (mod 1) ELECTRONIC PHASE: 0.92183 (mod 2) ============================================================================ SUMMARY OF PHASES ~~~~~~~~~~~~~~~~~ Ionic Phase: 0.11745 (mod 1) Electronic Phase: 0.92183 (mod 2) TOTAL PHASE: 1.03928 (mod 1) VALUES OF POLARIZATION ~~~~~~~~~~~~~~~~~~~~~~ The calculation of phases done along the direction of vector 3 of the reciprocal lattice gives the following contribution to the polarization vector (in different units, and being Omega the volume of the unit cell): P = 98.1598973 (mod 94.4500000) (e/Omega).bohr P = 0.0337239 (mod 0.0324494) e/bohr^2 P = 1.9280561 (mod 1.8551864) C/m^2 The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 ) ==================================================