Program PWSCF v.5.0.2 (svn rev. 9392) starts on 5Nov2014 at 13:59:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI & OpenMP), running on 480 processor cores Number of MPI processes: 480 Threads/MPI process: 1 K-points division: npool = 4 R & G space division: proc/nbgrp/npool/nimage = 120 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 Waiting for input... Reading input from standard input file Ta.pbe-spn-kjpaw.UPF: wavefunction(s) 5D renormalized file Ta.pbe-spn-kjpaw.UPF: wavefunction(s) 5D renormalized file N.pbe-kjpaw.UPF: wavefunction(s) 2P renormalized Atomic positions and unit cell read from directory: ./Ta3N5-vcrelax.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: custom distributed-memory algorithm (size of sub-group: 10* 10 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 180 180 46 18784 18784 2448 Max 182 182 47 18789 18789 2453 Sum 21643 21643 5567 2254171 2254171 293913 bravais-lattice index = 0 lattice parameter (alat) = 7.3438 a.u. unit-cell volume = 8245.0557 (a.u.)^3 number of atoms/cell = 96 number of atomic types = 3 number of electrons = 769.00 number of Kohn-Sham states= 462 kinetic-energy cutoff = 160.0000 Ry charge density cutoff = 640.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 7.343850 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) = ( 3.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.627708 0.000000 ) a(3) = ( 0.000000 0.000000 2.640729 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.333333 0.000000 0.000000 ) b(2) = ( 0.000000 0.380560 0.000000 ) b(3) = ( 0.000000 0.000000 0.378683 ) PseudoPot. # 1 for Ta read from file: ./Ta.pbe-spn-kjpaw.UPF MD5 check sum: 45861fb20585db9a65aa89df4ebe77b3 Pseudo is Projector augmented-wave + core cor, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1273 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 PseudoPot. # 2 for Ta read from file: ./Ta.pbe-spn-kjpaw.UPF MD5 check sum: 45861fb20585db9a65aa89df4ebe77b3 Pseudo is Projector augmented-wave + core cor, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1273 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 PseudoPot. # 3 for N read from file: ./N.pbe-kjpaw.UPF MD5 check sum: 784def1e20c8513c628b118ec611e520 Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: BESSEL 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 atomic species valence mass pseudopotential Ta1 13.00 180.94800 Ta( 1.00) Ta2 13.00 180.94800 Ta( 1.00) N 5.00 14.00670 N( 1.00) Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Ta1 2 7.0000 0.0000 0.0000 0.0000 Ta2 2 7.0000 0.0000 0.0000 0.0000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Ta1 tau( 1) = ( 0.0007001 0.3564048 0.1613316 ) 2 Ta1 tau( 2) = ( 1.0023241 0.3587587 0.1616609 ) 3 Ta1 tau( 3) = ( -0.9986220 0.3594222 0.1602086 ) 4 Ta1 tau( 4) = ( 0.0008726 0.3567355 1.1641912 ) 5 Ta1 tau( 5) = ( 1.0019849 0.3591478 1.1637158 ) 6 Ta1 tau( 6) = ( -0.9986294 0.3594778 1.1629515 ) 7 Ta1 tau( 7) = ( 0.0004288 2.2727741 1.4803100 ) 8 Ta1 tau( 8) = ( 0.9997988 2.2752005 1.4800444 ) 9 Ta1 tau( 9) = ( -0.9995747 2.2757208 1.4790530 ) 10 Ta1 tau( 10) = ( -0.0004159 2.2724359 2.4833295 ) 11 Ta1 tau( 11) = ( 1.0007041 2.2747797 2.4834977 ) 12 Ta1 tau( 12) = ( -0.9995771 2.2754568 2.4829361 ) 13 Ta1 tau( 13) = ( 0.0000823 2.1163771 0.6615029 ) 14 Ta1 tau( 14) = ( 1.0003731 2.1177899 0.6613587 ) 15 Ta1 tau( 15) = ( -0.9994319 2.1185616 0.6605722 ) 16 Ta1 tau( 16) = ( 0.0008912 0.5135276 1.9831211 ) 17 Ta1 tau( 17) = ( 1.0017354 0.5154910 1.9830266 ) 18 Ta1 tau( 18) = ( -0.9992617 0.5164682 1.9821511 ) 19 Ta1 tau( 19) = ( 0.5009037 0.9591514 -0.1555808 ) 20 Ta1 tau( 20) = ( 1.5013284 0.9621044 -0.1572708 ) 21 Ta1 tau( 21) = ( -0.4983373 0.9601142 -0.1574589 ) 22 Ta1 tau( 22) = ( 0.5009408 0.9598987 1.4818563 ) 23 Ta1 tau( 23) = ( 1.5014361 0.9621411 1.4807300 ) 24 Ta1 tau( 24) = ( -0.4984188 0.9601301 1.4810666 ) 25 Ta1 tau( 25) = ( 0.5003017 1.6704413 0.1611235 ) 26 Ta1 tau( 26) = ( 1.5005617 1.6730550 0.1595849 ) 27 Ta1 tau( 27) = ( -0.4998313 1.6711351 0.1596799 ) 28 Ta1 tau( 28) = ( 0.5004530 1.6712297 1.1633522 ) 29 Ta1 tau( 29) = ( 1.5005355 1.6737817 1.1618657 ) 30 Ta1 tau( 30) = ( -0.4997902 1.6717477 1.1618810 ) 31 Ta2 tau( 31) = ( 0.5005124 0.8021797 0.6628842 ) 32 Ta1 tau( 32) = ( 1.5016267 0.8049507 0.6619561 ) 33 Ta1 tau( 33) = ( -0.4972428 0.8033165 0.6619637 ) 34 Ta1 tau( 34) = ( 0.5005998 1.8283875 1.9826285 ) 35 Ta1 tau( 35) = ( 1.5000621 1.8305275 1.9805461 ) 36 Ta1 tau( 36) = ( -0.5003936 1.8284222 1.9806040 ) 37 N tau( 37) = ( 0.5002193 1.9455204 0.6613390 ) 38 N tau( 38) = ( 1.5005176 1.9475882 0.6611347 ) 39 N tau( 39) = ( -0.4998163 1.9452908 0.6611636 ) 40 N tau( 40) = ( 0.0008996 0.6290655 0.6625940 ) 41 N tau( 41) = ( 1.0006508 0.6329678 0.6624927 ) 42 N tau( 42) = ( -0.9983587 0.6338066 0.6616261 ) 43 N tau( 43) = ( 0.5013952 0.6849043 1.9836147 ) 44 N tau( 44) = ( 1.5016444 0.6880664 1.9827550 ) 45 N tau( 45) = ( -0.4993087 0.6862128 1.9826597 ) 46 N tau( 46) = ( 0.0002799 1.9976440 1.9818330 ) 47 N tau( 47) = ( 1.0001311 2.0005710 1.9817999 ) 48 N tau( 48) = ( -0.9999424 2.0005794 1.9801833 ) 49 N tau( 49) = ( -0.0019877 2.5047884 0.3130873 ) 50 N tau( 50) = ( 1.0038786 2.5068049 0.3131381 ) 51 N tau( 51) = ( -0.9991876 2.5074169 0.3120562 ) 52 N tau( 52) = ( 0.0012835 2.5055208 1.0109094 ) 53 N tau( 53) = ( 0.9998625 2.5077241 1.0106931 ) 54 N tau( 54) = ( -0.9992547 2.5082726 1.0092816 ) 55 N tau( 55) = ( -0.0009785 0.1240133 1.6338761 ) 56 N tau( 56) = ( 1.0030430 0.1265194 1.6336507 ) 57 N tau( 57) = ( -0.9994269 0.1275492 1.6323586 ) 58 N tau( 58) = ( 0.0005658 0.1241604 2.3319374 ) 59 N tau( 59) = ( 1.0014610 0.1266037 2.3320634 ) 60 N tau( 60) = ( -0.9993275 0.1275731 2.3309201 ) 61 N tau( 61) = ( 0.4979452 1.1916524 0.3146842 ) 62 N tau( 62) = ( 1.5015939 1.1941822 0.3132388 ) 63 N tau( 63) = ( -0.4955515 1.1922889 0.3129243 ) 64 N tau( 64) = ( 0.4986232 1.1916478 1.0117021 ) 65 N tau( 65) = ( 1.5012253 1.1939672 1.0103529 ) 66 N tau( 66) = ( -0.4951496 1.1920390 1.0107118 ) 67 N tau( 67) = ( 0.5011464 1.4380839 -0.3091963 ) 68 N tau( 68) = ( 1.4995939 1.4411468 -0.3100325 ) 69 N tau( 69) = ( -0.5000757 1.4389910 -0.3101586 ) 70 N tau( 70) = ( 0.5009503 1.4397073 1.6333126 ) 71 N tau( 71) = ( 1.5004826 1.4419073 1.6319798 ) 72 N tau( 72) = ( -0.5011546 1.4396833 1.6322428 ) 73 N tau( 73) = ( 0.0003219 1.8170464 0.1962307 ) 74 N tau( 74) = ( 1.0001832 1.8183690 0.1967553 ) 75 N tau( 75) = ( -0.9995771 1.8196174 0.1960819 ) 76 N tau( 76) = ( 0.0004163 1.8176998 1.1266832 ) 77 N tau( 77) = ( 1.0001837 1.8192075 1.1260722 ) 78 N tau( 78) = ( -0.9995579 1.8197499 1.1251810 ) 79 N tau( 79) = ( 0.5004268 2.1279330 2.4471469 ) 80 N tau( 80) = ( 1.5007224 2.1289524 2.4464003 ) 81 N tau( 81) = ( -0.5004231 2.1269034 2.4460785 ) 82 N tau( 82) = ( 0.5004426 2.1274805 1.5172070 ) 83 N tau( 83) = ( 1.5002354 2.1296086 1.5153418 ) 84 N tau( 84) = ( -0.4999356 2.1274364 1.5157631 ) 85 N tau( 85) = ( 0.5012037 0.5029340 0.1977177 ) 86 N tau( 86) = ( 1.5017935 0.5059874 0.1967272 ) 87 N tau( 87) = ( -0.4987369 0.5037075 0.1968785 ) 88 N tau( 88) = ( 0.5010506 0.5037846 1.1285760 ) 89 N tau( 89) = ( 1.5016693 0.5065279 1.1276925 ) 90 N tau( 90) = ( -0.4987623 0.5043139 1.1275438 ) 91 N tau( 91) = ( 0.0011806 0.8123863 -0.1934421 ) 92 N tau( 92) = ( 1.0014967 0.8150743 -0.1925407 ) 93 N tau( 93) = ( -0.9986531 0.8158455 -0.1923837 ) 94 N tau( 94) = ( 0.0011727 0.8128754 1.5189239 ) 95 N tau( 95) = ( 1.0015312 0.8154852 1.5179823 ) 96 N tau( 96) = ( -0.9986796 0.8160723 1.5169784 ) number of k points= 14 gaussian smearing, width (Ry)= 0.0150 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( 0.0000000 0.0000000 0.1262278), wk = 0.1481481 k( 3) = ( 0.0000000 0.1268532 0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.1268532 0.1262278), wk = 0.1481481 k( 5) = ( 0.1111111 0.0000000 0.0000000), wk = 0.1481481 k( 6) = ( 0.1111111 0.0000000 0.1262278), wk = 0.1481481 k( 7) = ( 0.1111111 0.1268532 0.0000000), wk = 0.1481481 k( 8) = ( 0.1111111 0.1268532 0.1262278), wk = 0.1481481 k( 9) = ( 0.0000000 -0.1268532 0.1262278), wk = 0.1481481 k( 10) = ( -0.1111111 0.0000000 0.1262278), wk = 0.1481481 k( 11) = ( -0.1111111 0.1268532 0.0000000), wk = 0.1481481 k( 12) = ( -0.1111111 -0.1268532 0.1262278), wk = 0.1481481 k( 13) = ( -0.1111111 0.1268532 -0.1262278), wk = 0.1481481 k( 14) = ( 0.1111111 -0.1268532 -0.1262278), wk = 0.1481481 Dense grid: 2254171 G-vectors FFT dimensions: ( 180, 160, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 16.66 Mb ( 2363, 462) Atomic wavefunctions 25.53 Mb ( 2363, 708) NL pseudopotentials 40.67 Mb ( 2363, 1128) Each V/rho on FFT grid 0.88 Mb ( 57600) Each G-vector array 0.14 Mb ( 18785) G-vector shells 0.14 Mb ( 18785) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 66.63 Mb ( 2363, 1848) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 7.95 Mb ( 1128, 462) Arrays for rho mixing 7.03 Mb ( 57600, 8) NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( 0.0000005 -0.0000017 0.1256440), wk = 0.1481481 k( 3) = ( -0.0000059 0.1268355 -0.0000009), wk = 0.1481481 k( 4) = ( -0.0000053 0.1268338 0.1256431), wk = 0.1481481 k( 5) = ( 0.1104787 -0.0000047 0.0000005), wk = 0.1481481 k( 6) = ( 0.1104792 -0.0000064 0.1256445), wk = 0.1481481 k( 7) = ( 0.1104728 0.1268308 -0.0000003), wk = 0.1481481 k( 8) = ( 0.1104734 0.1268291 0.1256436), wk = 0.1481481 k( 9) = ( 0.0000064 -0.1268372 0.1256448), wk = 0.1481481 k( 10) = ( -0.1104782 0.0000030 0.1256435), wk = 0.1481481 k( 11) = ( -0.1104846 0.1268402 -0.0000014), wk = 0.1481481 k( 12) = ( -0.1104723 -0.1268325 0.1256443), wk = 0.1481481 k( 13) = ( -0.1104851 0.1268419 -0.1256453), wk = 0.1481481 k( 14) = ( 0.1104841 -0.1268385 -0.1256426), wk = 0.1481481 The initial density is read from file : ./Ta3N5-vcrelax.save/charge-density.dat Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 7.00000000 alpha( 1) = 0.00000000 U( 2) = 7.00000000 alpha( 2) = 0.00000000 atom 1 Tr[ns(na)] = 5.47898 eigenvalues: 0.430 0.432 0.518 0.673 0.687 eigenvectors: 0.487 0.001 0.000 0.349 0.164 0.002 0.982 0.016 0.000 0.000 0.352 0.000 0.000 0.027 0.620 0.159 0.000 0.000 0.625 0.216 0.000 0.016 0.984 0.000 0.000 occupations: 0.557 -0.000 -0.105 -0.065 -0.000 -0.000 0.433 0.000 -0.001 -0.011 -0.105 0.000 0.596 -0.063 0.001 -0.065 -0.001 -0.063 0.637 -0.001 -0.000 -0.011 0.001 -0.001 0.517 atom 2 Tr[ns(na)] = 5.47856 eigenvalues: 0.430 0.432 0.517 0.673 0.687 eigenvectors: 0.484 0.005 0.000 0.355 0.156 0.010 0.974 0.016 0.000 0.000 0.349 0.004 0.000 0.031 0.616 0.157 0.001 0.000 0.614 0.227 0.000 0.016 0.984 0.000 0.000 occupations: 0.556 0.000 -0.105 -0.065 -0.001 0.000 0.433 0.000 0.001 -0.011 -0.105 0.000 0.596 -0.063 -0.001 -0.065 0.001 -0.063 0.638 0.001 -0.001 -0.011 -0.001 0.001 0.516 atom 3 Tr[ns(na)] = 5.48179 eigenvalues: 0.429 0.433 0.518 0.674 0.687 eigenvectors: 0.489 0.000 0.000 0.362 0.149 0.001 0.981 0.018 0.000 0.000 0.352 0.000 0.000 0.035 0.613 0.159 0.000 0.000 0.603 0.238 0.000 0.018 0.982 0.000 0.000 occupations: 0.556 -0.000 -0.105 -0.066 0.000 -0.000 0.435 0.000 -0.000 -0.011 -0.105 0.000 0.596 -0.063 0.000 -0.066 -0.000 -0.063 0.638 -0.000 0.000 -0.011 0.000 -0.000 0.516 atom 4 Tr[ns(na)] = 5.48045 eigenvalues: 0.430 0.432 0.518 0.673 0.687 eigenvectors: 0.488 0.001 0.000 0.347 0.165 0.002 0.981 0.017 0.000 0.000 0.349 0.001 0.000 0.025 0.625 0.161 0.000 0.000 0.629 0.210 0.000 0.017 0.983 0.000 0.000 occupations: 0.557 0.001 0.105 -0.065 0.000 0.001 0.433 0.000 -0.000 0.011 0.105 0.000 0.597 0.063 0.000 -0.065 -0.000 0.063 0.637 -0.000 0.000 0.011 0.000 -0.000 0.517 atom 5 Tr[ns(na)] = 5.48049 eigenvalues: 0.430 0.432 0.518 0.673 0.687 eigenvectors: 0.473 0.018 0.000 0.353 0.156 0.036 0.948 0.016 0.000 0.000 0.336 0.013 0.000 0.030 0.621 0.154 0.006 0.000 0.617 0.223 0.000 0.016 0.984 0.000 0.000 occupations: 0.556 -0.001 0.105 -0.066 -0.001 -0.001 0.434 0.000 0.000 0.011 0.105 0.000 0.597 0.063 -0.000 -0.066 0.000 0.063 0.637 0.000 -0.001 0.011 -0.000 0.000 0.516 atom 6 Tr[ns(na)] = 5.48499 eigenvalues: 0.430 0.434 0.518 0.674 0.687 eigenvectors: 0.490 0.000 0.000 0.351 0.159 0.001 0.982 0.017 0.000 0.000 0.348 0.000 0.000 0.028 0.623 0.161 0.000 0.000 0.621 0.218 0.000 0.017 0.983 0.000 0.000 occupations: 0.556 0.000 0.105 -0.066 0.000 0.000 0.435 0.000 0.000 0.011 0.105 0.000 0.597 0.063 -0.000 -0.066 0.000 0.063 0.637 -0.000 0.000 0.011 -0.000 -0.000 0.517 atom 7 Tr[ns(na)] = 5.48355 eigenvalues: 0.430 0.433 0.518 0.674 0.687 eigenvectors: 0.491 0.001 0.000 0.364 0.144 0.001 0.983 0.016 0.000 0.000 0.347 0.000 0.000 0.037 0.616 0.161 0.000 0.000 0.599 0.240 0.000 0.016 0.984 0.000 0.000 occupations: 0.556 0.000 0.105 -0.066 0.000 0.000 0.434 0.000 -0.001 0.011 0.105 0.000 0.598 0.063 0.000 -0.066 -0.001 0.063 0.638 0.000 0.000 0.011 0.000 0.000 0.516 atom 8 Tr[ns(na)] = 5.48055 eigenvalues: 0.430 0.432 0.518 0.673 0.687 eigenvectors: 0.489 0.002 0.000 0.353 0.156 0.004 0.979 0.017 0.000 0.000 0.347 0.001 0.000 0.029 0.623 0.160 0.001 0.000 0.617 0.221 0.000 0.017 0.983 0.000 0.000 occupations: 0.556 -0.000 0.105 -0.066 -0.001 -0.000 0.434 0.001 0.001 0.011 0.105 0.001 0.597 0.063 -0.000 -0.066 0.001 0.063 0.637 -0.000 -0.001 0.011 -0.000 -0.000 0.517 atom 9 Tr[ns(na)] = 5.47716 eigenvalues: 0.430 0.431 0.518 0.673 0.687 eigenvectors: 0.490 0.001 0.000 0.348 0.160 0.002 0.980 0.018 0.000 0.000 0.347 0.001 0.000 0.027 0.625 0.160 0.000 0.000 0.625 0.214 0.000 0.018 0.982 0.000 0.000 occupations: 0.556 0.000 0.105 -0.066 0.000 0.000 0.433 0.000 0.000 0.011 0.105 0.000 0.597 0.063 -0.000 -0.066 0.000 0.063 0.637 -0.000 0.000 0.011 -0.000 -0.000 0.516 atom 10 Tr[ns(na)] = 5.47945 eigenvalues: 0.430 0.432 0.517 0.673 0.687 eigenvectors: 0.489 0.001 0.000 0.370 0.140 0.002 0.983 0.015 0.000 0.000 0.351 0.001 0.000 0.041 0.607 0.158 0.000 0.000 0.588 0.253 0.000 0.015 0.985 0.000 0.000 occupations: 0.556 0.001 -0.105 -0.065 -0.001 0.001 0.433 -0.000 -0.000 -0.010 -0.105 -0.000 0.596 -0.063 0.000 -0.065 -0.000 -0.063 0.638 -0.000 -0.001 -0.010 0.000 -0.000 0.516 atom 11 Tr[ns(na)] = 5.47677 eigenvalues: 0.429 0.432 0.518 0.673 0.687 eigenvectors: 0.486 0.002 0.000 0.358 0.153 0.004 0.980 0.016 0.000 0.000 0.352 0.001 0.000 0.033 0.614 0.158 0.001 0.000 0.609 0.232 0.000 0.016 0.984 0.000 0.000 occupations: 0.556 -0.001 -0.105 -0.065 0.000 -0.001 0.433 0.001 0.000 -0.011 -0.105 0.001 0.596 -0.063 -0.000 -0.065 0.000 -0.063 0.637 0.000 0.000 -0.011 -0.000 0.000 0.516 atom 12 Tr[ns(na)] = 5.47597 eigenvalues: 0.429 0.431 0.518 0.673 0.687 eigenvectors: 0.488 0.000 0.000 0.359 0.152 0.001 0.982 0.017 0.000 0.000 0.351 0.000 0.000 0.032 0.616 0.160 0.000 0.000 0.608 0.232 0.000 0.017 0.983 0.000 0.000 occupations: 0.556 -0.000 -0.105 -0.066 0.000 -0.000 0.433 0.000 -0.000 -0.011 -0.105 0.000 0.596 -0.063 0.000 -0.066 -0.000 -0.063 0.637 -0.000 0.000 -0.011 0.000 -0.000 0.517 atom 13 Tr[ns(na)] = 5.44905 eigenvalues: 0.447 0.452 0.473 0.669 0.683 eigenvectors: 0.002 0.626 0.000 0.371 0.000 0.996 0.003 0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.999 0.001 0.370 0.000 0.628 0.000 0.001 0.000 0.999 0.000 0.000 occupations: 0.533 0.000 0.000 -0.104 0.000 0.000 0.447 -0.000 0.000 0.001 0.000 -0.000 0.683 -0.000 -0.001 -0.104 0.000 -0.000 0.588 0.000 0.000 0.001 -0.001 0.000 0.473 atom 14 Tr[ns(na)] = 5.44699 eigenvalues: 0.446 0.453 0.473 0.668 0.683 eigenvectors: 0.002 0.626 0.001 0.371 0.000 0.996 0.003 0.002 0.000 0.000 0.000 0.000 0.000 0.001 0.999 0.001 0.370 0.000 0.628 0.000 0.002 0.001 0.997 0.000 0.000 occupations: 0.533 -0.000 0.000 -0.104 -0.001 -0.000 0.446 0.001 -0.000 0.001 0.000 0.001 0.683 -0.000 0.001 -0.104 -0.000 -0.000 0.588 -0.000 -0.001 0.001 0.001 -0.000 0.473 atom 15 Tr[ns(na)] = 5.44850 eigenvalues: 0.446 0.454 0.473 0.668 0.683 eigenvectors: 0.000 0.627 0.000 0.373 0.000 0.999 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.373 0.000 0.627 0.000 0.001 0.000 0.999 0.000 0.000 occupations: 0.534 0.000 0.000 -0.104 0.000 0.000 0.446 0.000 -0.000 0.001 0.000 0.000 0.683 -0.000 0.000 -0.104 -0.000 -0.000 0.588 -0.000 0.000 0.001 0.000 -0.000 0.473 atom 16 Tr[ns(na)] = 5.44366 eigenvalues: 0.445 0.453 0.472 0.668 0.683 eigenvectors: 0.000 0.627 0.000 0.373 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.373 0.000 0.627 0.000 0.000 0.000 1.000 0.000 0.000 occupations: 0.533 0.000 -0.000 -0.104 0.000 0.000 0.445 0.001 -0.000 0.000 -0.000 0.001 0.683 -0.000 -0.000 -0.104 -0.000 -0.000 0.588 -0.000 0.000 0.000 -0.000 -0.000 0.472 atom 17 Tr[ns(na)] = 5.44479 eigenvalues: 0.447 0.452 0.473 0.668 0.683 eigenvectors: 0.000 0.629 0.000 0.371 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.371 0.000 0.629 0.000 0.000 0.000 1.000 0.000 0.000 occupations: 0.532 -0.000 -0.000 -0.105 -0.000 -0.000 0.447 -0.000 0.000 0.000 -0.000 -0.000 0.683 -0.000 0.000 -0.105 0.000 -0.000 0.588 0.001 -0.000 0.000 0.000 0.001 0.473 atom 18 Tr[ns(na)] = 5.44819 eigenvalues: 0.448 0.451 0.474 0.669 0.682 eigenvectors: 0.000 0.629 0.000 0.371 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.999 0.000 0.371 0.000 0.629 0.000 0.000 0.000 1.000 0.000 0.000 occupations: 0.532 0.000 -0.000 -0.105 0.001 0.000 0.448 0.000 0.000 0.000 -0.000 0.000 0.682 -0.000 -0.000 -0.105 0.000 -0.000 0.588 -0.000 0.001 0.000 -0.000 -0.000 0.474 atom 19 Tr[ns(na)] = 5.48138 eigenvalues: 0.430 0.432 0.518 0.673 0.687 eigenvectors: 0.485 0.006 0.000 0.366 0.143 0.013 0.972 0.015 0.000 0.000 0.343 0.005 0.000 0.037 0.615 0.159 0.002 0.000 0.597 0.242 0.000 0.015 0.985 0.000 0.000 occupations: 0.556 0.001 -0.104 -0.066 -0.001 0.001 0.433 -0.001 -0.000 -0.010 -0.104 -0.001 0.597 -0.063 0.000 -0.066 -0.000 -0.063 0.637 0.000 -0.001 -0.010 0.000 0.000 0.517 atom 20 Tr[ns(na)] = 5.48094 eigenvalues: 0.431 0.431 0.518 0.673 0.687 eigenvectors: 0.458 0.032 0.000 0.355 0.155 0.064 0.921 0.015 0.000 0.000 0.327 0.022 0.000 0.031 0.620 0.149 0.011 0.000 0.615 0.226 0.001 0.014 0.985 0.000 0.000 occupations: 0.556 -0.000 -0.105 -0.065 0.000 -0.000 0.433 -0.000 0.000 -0.011 -0.105 -0.000 0.597 -0.063 -0.000 -0.065 0.000 -0.063 0.637 0.000 0.000 -0.011 -0.000 0.000 0.517 atom 21 Tr[ns(na)] = 5.48326 eigenvalues: 0.430 0.432 0.518 0.673 0.687 eigenvectors: 0.444 0.046 0.000 0.357 0.153 0.095 0.890 0.015 0.000 0.000 0.316 0.034 0.000 0.032 0.618 0.144 0.016 0.000 0.611 0.229 0.001 0.014 0.985 0.000 0.000 occupations: 0.557 -0.001 -0.105 -0.065 0.001 -0.001 0.433 0.000 0.000 -0.010 -0.105 0.000 0.597 -0.063 -0.000 -0.065 0.000 -0.063 0.638 -0.000 0.001 -0.010 -0.000 -0.000 0.517 atom 22 Tr[ns(na)] = 5.47773 eigenvalues: 0.429 0.432 0.517 0.673 0.687 eigenvectors: 0.489 0.001 0.000 0.360 0.151 0.002 0.981 0.017 0.000 0.000 0.352 0.001 0.000 0.034 0.614 0.158 0.000 0.000 0.606 0.235 0.000 0.017 0.983 0.000 0.000 occupations: 0.556 -0.001 0.106 -0.065 -0.001 -0.001 0.433 -0.001 0.000 0.011 0.106 -0.001 0.596 0.063 -0.000 -0.065 0.000 0.063 0.638 0.000 -0.001 0.011 -0.000 0.000 0.516 atom 23 Tr[ns(na)] = 5.47784 eigenvalues: 0.429 0.432 0.518 0.673 0.687 eigenvectors: 0.484 0.004 0.000 0.363 0.149 0.008 0.975 0.017 0.000 0.000 0.350 0.003 0.000 0.035 0.611 0.157 0.001 0.000 0.602 0.240 0.000 0.017 0.983 0.000 0.000 occupations: 0.556 -0.000 0.105 -0.065 0.000 -0.000 0.433 -0.000 0.000 0.011 0.105 -0.000 0.596 0.063 0.000 -0.065 0.000 0.063 0.638 0.000 0.000 0.011 0.000 0.000 0.516 atom 24 Tr[ns(na)] = 5.48048 eigenvalues: 0.429 0.432 0.518 0.673 0.687 eigenvectors: 0.479 0.009 0.000 0.364 0.148 0.021 0.963 0.016 0.000 0.000 0.346 0.007 0.000 0.036 0.610 0.155 0.004 0.000 0.600 0.242 0.000 0.016 0.984 0.000 0.000 occupations: 0.556 0.001 0.105 -0.065 0.001 0.001 0.434 0.000 -0.000 0.011 0.105 0.000 0.596 0.063 0.001 -0.065 -0.000 0.063 0.638 -0.000 0.001 0.011 0.001 -0.000 0.516 atom 25 Tr[ns(na)] = 5.47736 eigenvalues: 0.430 0.431 0.518 0.673 0.687 eigenvectors: 0.365 0.126 0.000 0.345 0.164 0.253 0.731 0.016 0.000 0.000 0.259 0.089 0.000 0.025 0.626 0.119 0.042 0.000 0.630 0.210 0.004 0.012 0.984 0.000 0.000 occupations: 0.556 0.000 -0.105 -0.065 -0.001 0.000 0.432 0.000 -0.000 -0.011 -0.105 0.000 0.597 -0.062 0.001 -0.065 -0.000 -0.062 0.637 -0.000 -0.001 -0.011 0.001 -0.000 0.517 atom 26 Tr[ns(na)] = 5.48264 eigenvalues: 0.430 0.433 0.518 0.673 0.687 eigenvectors: 0.491 0.000 0.000 0.357 0.152 0.000 0.983 0.017 0.000 0.000 0.348 0.000 0.000 0.031 0.620 0.161 0.000 0.000 0.611 0.227 0.000 0.017 0.983 0.000 0.000 occupations: 0.556 -0.000 -0.105 -0.066 0.000 -0.000 0.434 0.000 0.000 -0.011 -0.105 0.000 0.597 -0.063 -0.000 -0.066 0.000 -0.063 0.637 0.000 0.000 -0.011 -0.000 0.000 0.516 atom 27 Tr[ns(na)] = 5.47969 eigenvalues: 0.430 0.432 0.518 0.673 0.687 eigenvectors: 0.398 0.091 0.000 0.353 0.157 0.182 0.801 0.017 0.000 0.000 0.286 0.063 0.000 0.029 0.622 0.131 0.030 0.000 0.618 0.221 0.003 0.014 0.983 0.000 0.000 occupations: 0.556 -0.000 -0.105 -0.065 0.001 -0.000 0.433 -0.001 0.000 -0.011 -0.105 -0.001 0.597 -0.063 -0.001 -0.065 0.000 -0.063 0.637 0.000 0.001 -0.011 -0.001 0.000 0.517 atom 28 Tr[ns(na)] = 5.47722 eigenvalues: 0.430 0.432 0.518 0.673 0.687 eigenvectors: 0.486 0.002 0.000 0.352 0.160 0.004 0.979 0.018 0.000 0.000 0.351 0.001 0.000 0.029 0.619 0.159 0.001 0.000 0.619 0.221 0.000 0.018 0.982 0.000 0.000 occupations: 0.556 -0.000 0.105 -0.065 -0.001 -0.000 0.433 0.000 0.000 0.011 0.105 0.000 0.596 0.063 -0.000 -0.065 0.000 0.063 0.637 -0.000 -0.001 0.011 -0.000 -0.000 0.516 atom 29 Tr[ns(na)] = 5.48108 eigenvalues: 0.430 0.432 0.517 0.674 0.687 eigenvectors: 0.484 0.005 0.000 0.353 0.158 0.009 0.974 0.017 0.000 0.000 0.349 0.003 0.000 0.030 0.618 0.157 0.001 0.000 0.618 0.224 0.000 0.017 0.983 0.000 0.000 occupations: 0.557 -0.000 0.105 -0.065 -0.000 -0.000 0.434 -0.000 0.000 0.011 0.105 -0.000 0.596 0.063 0.000 -0.065 0.000 0.063 0.638 0.000 -0.000 0.011 0.000 0.000 0.516 atom 30 Tr[ns(na)] = 5.47811 eigenvalues: 0.430 0.431 0.518 0.673 0.687 eigenvectors: 0.375 0.113 0.000 0.350 0.162 0.229 0.755 0.016 0.000 0.000 0.272 0.081 0.000 0.028 0.619 0.121 0.038 0.000 0.623 0.219 0.003 0.013 0.983 0.000 0.000 occupations: 0.557 0.001 0.105 -0.065 0.001 0.001 0.432 -0.001 -0.001 0.011 0.105 -0.001 0.596 0.063 0.001 -0.065 -0.001 0.063 0.638 0.000 0.001 0.011 0.001 0.000 0.516 atom 31 Tr[ns(na)] = 5.44868 eigenvalues: 0.447 0.453 0.473 0.668 0.683 eigenvectors: 0.000 0.626 0.001 0.372 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.371 0.000 0.628 0.000 0.000 0.002 0.998 0.000 0.000 occupations: 0.533 0.000 0.000 -0.104 0.000 0.000 0.447 -0.001 0.000 0.000 0.000 -0.001 0.683 0.000 -0.000 -0.104 0.000 0.000 0.588 0.001 0.000 0.000 -0.000 0.001 0.473 atom 32 Tr[ns(na)] = 5.44615 eigenvalues: 0.447 0.453 0.473 0.668 0.683 eigenvectors: 0.000 0.628 0.000 0.372 0.000 0.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.372 0.000 0.628 0.000 0.000 0.000 1.000 0.000 0.000 occupations: 0.533 -0.000 0.000 -0.104 0.000 -0.000 0.447 -0.000 0.000 -0.000 0.000 -0.000 0.683 0.000 0.000 -0.104 0.000 0.000 0.588 0.000 0.000 -0.000 0.000 0.000 0.473 atom 33 Tr[ns(na)] = 5.44798 eigenvalues: 0.447 0.452 0.474 0.668 0.683 eigenvectors: 0.000 0.628 0.000 0.372 0.000 0.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.372 0.000 0.628 0.000 0.000 0.000 1.000 0.000 0.000 occupations: 0.532 0.000 0.000 -0.104 0.001 0.000 0.447 0.001 -0.000 -0.000 0.000 0.001 0.683 0.000 -0.000 -0.104 -0.000 0.000 0.588 -0.002 0.001 -0.000 -0.000 -0.002 0.474 atom 34 Tr[ns(na)] = 5.44532 eigenvalues: 0.447 0.452 0.473 0.669 0.683 eigenvectors: 0.000 0.629 0.000 0.371 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.999 0.000 0.371 0.000 0.628 0.001 0.000 0.000 1.000 0.000 0.000 occupations: 0.532 0.000 -0.000 -0.105 -0.000 0.000 0.447 -0.000 0.000 -0.000 -0.000 -0.000 0.683 0.000 -0.000 -0.105 0.000 0.000 0.588 0.001 -0.000 -0.000 -0.000 0.001 0.473 atom 35 Tr[ns(na)] = 5.44716 eigenvalues: 0.448 0.451 0.473 0.669 0.682 eigenvectors: 0.000 0.629 0.000 0.371 0.000 0.997 0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.001 0.999 0.000 0.371 0.000 0.628 0.000 0.003 0.000 0.997 0.000 0.000 occupations: 0.532 -0.000 0.000 -0.105 0.000 -0.000 0.448 0.000 0.000 -0.001 0.000 0.000 0.682 0.000 0.000 -0.105 0.000 0.000 0.588 0.000 0.000 -0.001 0.000 0.000 0.473 atom 36 Tr[ns(na)] = 5.44610 eigenvalues: 0.447 0.452 0.473 0.669 0.683 eigenvectors: 0.000 0.628 0.000 0.372 0.000 0.997 0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.372 0.000 0.628 0.000 0.003 0.000 0.997 0.000 0.000 occupations: 0.533 0.000 0.000 -0.105 0.001 0.000 0.447 0.000 -0.000 -0.001 0.000 0.000 0.683 0.000 -0.000 -0.105 -0.000 0.000 0.588 -0.001 0.001 -0.001 -0.000 -0.001 0.473 N of occupied +U levels = 196.8790067 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc from file Checking if some PAW data can be deallocated... total cpu time spent up to now is 44.8 secs per-process dynamical memory: 466.1 Mb Self-consistent Calculation iteration # 1 ecut= 160.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 --- enter write_ns --- LDA+U parameters: U( 1) = 7.00000000 alpha( 1) = 0.00000000 U( 2) = 7.00000000 alpha( 2) = 0.00000000 atom 1 Tr[ns(na)] = 5.47896 eigenvalues: 0.430 0.432 0.518 0.673 0.687 eigenvectors: 0.487 0.001 0.000 0.349 0.164 0.002 0.982 0.016 0.000 0.000 0.352 0.000 0.000 0.027 0.620 0.159 0.000 0.000 0.625 0.216 0.000 0.016 0.984 0.000 0.000 occupations: 0.557 -0.000 -0.105 -0.065 -0.000 -0.000 0.433 0.000 -0.001 -0.011 -0.105 0.000 0.596 -0.063 0.001 -0.065 -0.001 -0.063 0.637 -0.001 -0.000 -0.011 0.001 -0.001 0.517 atom 2 Tr[ns(na)] = 5.47854 eigenvalues: 0.430 0.432 0.517 0.673 0.687 eigenvectors: 0.484 0.005 0.000 0.355 0.156 0.010 0.974 0.016 0.000 0.000 0.349 0.004 0.000 0.031 0.616 0.157 0.001 0.000 0.614 0.227 0.000 0.016 0.984 0.000 0.000 occupations: 0.556 0.000 -0.105 -0.065 -0.001 0.000 0.433 0.000 0.001 -0.011 -0.105 0.000 0.596 -0.063 -0.001 -0.065 0.001 -0.063 0.638 0.001 -0.001 -0.011 -0.001 0.001 0.516 atom 3 Tr[ns(na)] = 5.48180 eigenvalues: 0.429 0.433 0.518 0.674 0.687 eigenvectors: 0.489 0.000 0.000 0.362 0.149 0.001 0.981 0.018 0.000 0.000 0.352 0.000 0.000 0.035 0.613 0.159 0.000 0.000 0.603 0.238 0.000 0.018 0.982 0.000 0.000 occupations: 0.556 -0.000 -0.105 -0.066 0.000 -0.000 0.435 0.000 -0.000 -0.011 -0.105 0.000 0.596 -0.063 0.000 -0.066 -0.000 -0.063 0.638 -0.000 0.000 -0.011 0.000 -0.000 0.516 atom 4 Tr[ns(na)] = 5.48044 eigenvalues: 0.430 0.432 0.518 0.673 0.687 eigenvectors: 0.488 0.001 0.000 0.347 0.165 0.002 0.981 0.017 0.000 0.000 0.349 0.001 0.000 0.025 0.625 0.161 0.000 0.000 0.629 0.210 0.000 0.017 0.983 0.000 0.000 occupations: 0.557 0.001 0.105 -0.065 0.000 0.001 0.433 0.000 -0.000 0.011 0.105 0.000 0.597 0.063 0.000 -0.065 -0.000 0.063 0.637 -0.000 0.000 0.011 0.000 -0.000 0.517 atom 5 Tr[ns(na)] = 5.48049 eigenvalues: 0.430 0.432 0.518 0.673 0.687 eigenvectors: 0.472 0.018 0.000 0.353 0.156 0.037 0.947 0.016 0.000 0.000 0.336 0.013 0.000 0.030 0.621 0.154 0.006 0.000 0.617 0.223 0.000 0.016 0.984 0.000 0.000 occupations: 0.556 -0.001 0.105 -0.066 -0.001 -0.001 0.434 0.000 0.000 0.011 0.105 0.000 0.597 0.063 -0.000 -0.066 0.000 0.063 0.637 0.000 -0.001 0.011 -0.000 0.000 0.516 atom 6 Tr[ns(na)] = 5.48500 eigenvalues: 0.430 0.434 0.518 0.674 0.687 eigenvectors: 0.490 0.000 0.000 0.351 0.159 0.001 0.982 0.017 0.000 0.000 0.348 0.000 0.000 0.028 0.623 0.161 0.000 0.000 0.621 0.218 0.000 0.017 0.983 0.000 0.000 occupations: 0.556 0.000 0.105 -0.066 0.000 0.000 0.435 0.000 0.000 0.011 0.105 0.000 0.597 0.063 -0.000 -0.066 0.000 0.063 0.637 -0.000 0.000 0.011 -0.000 -0.000 0.517 atom 7 Tr[ns(na)] = 5.48355 eigenvalues: 0.430 0.433 0.518 0.674 0.687 eigenvectors: 0.491 0.001 0.000 0.364 0.144 0.001 0.983 0.016 0.000 0.000 0.347 0.000 0.000 0.037 0.616 0.161 0.000 0.000 0.599 0.240 0.000 0.016 0.984 0.000 0.000 occupations: 0.556 0.000 0.105 -0.066 0.000 0.000 0.434 0.000 -0.001 0.011 0.105 0.000 0.598 0.063 0.000 -0.066 -0.001 0.063 0.638 0.000 0.000 0.011 0.000 0.000 0.516 atom 8 Tr[ns(na)] = 5.48054 eigenvalues: 0.430 0.432 0.518 0.673 0.687 eigenvectors: 0.489 0.002 0.000 0.353 0.156 0.004 0.979 0.017 0.000 0.000 0.347 0.001 0.000 0.029 0.623 0.160 0.001 0.000 0.617 0.221 0.000 0.017 0.983 0.000 0.000 occupations: 0.556 -0.000 0.105 -0.066 -0.001 -0.000 0.434 0.001 0.001 0.011 0.105 0.001 0.597 0.063 -0.000 -0.066 0.001 0.063 0.637 -0.000 -0.001 0.011 -0.000 -0.000 0.517 atom 9 Tr[ns(na)] = 5.47715 eigenvalues: 0.430 0.431 0.518 0.673 0.687 eigenvectors: 0.490 0.001 0.000 0.348 0.160 0.002 0.980 0.018 0.000 0.000 0.347 0.001 0.000 0.027 0.625 0.160 0.000 0.000 0.625 0.214 0.000 0.018 0.982 0.000 0.000 occupations: 0.556 0.000 0.105 -0.066 0.000 0.000 0.433 0.000 0.000 0.011 0.105 0.000 0.597 0.063 -0.000 -0.066 0.000 0.063 0.637 -0.000 0.000 0.011 -0.000 -0.000 0.516 atom 10 Tr[ns(na)] = 5.47946 eigenvalues: 0.430 0.432 0.517 0.673 0.687 eigenvectors: 0.489 0.001 0.000 0.370 0.140 0.002 0.983 0.015 0.000 0.000 0.351 0.001 0.000 0.041 0.607 0.158 0.000 0.000 0.588 0.253 0.000 0.015 0.985 0.000 0.000 occupations: 0.556 0.001 -0.105 -0.065 -0.001 0.001 0.433 -0.000 -0.000 -0.010 -0.105 -0.000 0.596 -0.063 0.000 -0.065 -0.000 -0.063 0.638 -0.000 -0.001 -0.010 0.000 -0.000 0.516 atom 11 Tr[ns(na)] = 5.47676 eigenvalues: 0.429 0.431 0.518 0.673 0.687 eigenvectors: 0.486 0.002 0.000 0.358 0.153 0.004 0.980 0.016 0.000 0.000 0.352 0.001 0.000 0.033 0.614 0.158 0.001 0.000 0.609 0.232 0.000 0.016 0.984 0.000 0.000 occupations: 0.556 -0.001 -0.105 -0.065 0.000 -0.001 0.433 0.001 0.000 -0.011 -0.105 0.001 0.596 -0.063 -0.000 -0.065 0.000 -0.063 0.637 0.000 0.000 -0.011 -0.000 0.000 0.516 atom 12 Tr[ns(na)] = 5.47598 eigenvalues: 0.429 0.431 0.518 0.673 0.687 eigenvectors: 0.488 0.000 0.000 0.359 0.152 0.001 0.982 0.017 0.000 0.000 0.351 0.000 0.000 0.032 0.616 0.160 0.000 0.000 0.608 0.232 0.000 0.017 0.983 0.000 0.000 occupations: 0.556 -0.000 -0.105 -0.066 0.000 -0.000 0.433 0.000 -0.000 -0.011 -0.105 0.000 0.596 -0.063 0.000 -0.066 -0.000 -0.063 0.637 -0.000 0.000 -0.011 0.000 -0.000 0.517 atom 13 Tr[ns(na)] = 5.44905 eigenvalues: 0.447 0.452 0.473 0.669 0.683 eigenvectors: 0.002 0.626 0.000 0.371 0.000 0.996 0.003 0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.999 0.001 0.370 0.000 0.628 0.000 0.001 0.000 0.999 0.000 0.000 occupations: 0.533 0.000 0.000 -0.104 0.000 0.000 0.447 -0.000 0.000 0.001 0.000 -0.000 0.683 -0.000 -0.001 -0.104 0.000 -0.000 0.588 0.000 0.000 0.001 -0.001 0.000 0.473 atom 14 Tr[ns(na)] = 5.44699 eigenvalues: 0.446 0.453 0.473 0.668 0.683 eigenvectors: 0.002 0.626 0.001 0.371 0.000 0.996 0.003 0.002 0.000 0.000 0.000 0.000 0.000 0.001 0.999 0.001 0.370 0.000 0.628 0.000 0.002 0.001 0.997 0.000 0.000 occupations: 0.533 -0.000 0.000 -0.104 -0.001 -0.000 0.446 0.001 -0.000 0.001 0.000 0.001 0.683 -0.000 0.001 -0.104 -0.000 -0.000 0.588 -0.000 -0.001 0.001 0.001 -0.000 0.473 atom 15 Tr[ns(na)] = 5.44855 eigenvalues: 0.446 0.454 0.473 0.668 0.683 eigenvectors: 0.000 0.627 0.000 0.373 0.000 0.999 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.373 0.000 0.627 0.000 0.001 0.000 0.999 0.000 0.000 occupations: 0.534 0.000 0.000 -0.104 0.000 0.000 0.446 0.000 -0.000 0.001 0.000 0.000 0.683 -0.000 0.000 -0.104 -0.000 -0.000 0.588 -0.000 0.000 0.001 0.000 -0.000 0.473 atom 16 Tr[ns(na)] = 5.44366 eigenvalues: 0.445 0.453 0.472 0.668 0.683 eigenvectors: 0.000 0.627 0.000 0.373 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.373 0.000 0.627 0.000 0.000 0.000 1.000 0.000 0.000 occupations: 0.533 0.000 -0.000 -0.104 0.000 0.000 0.445 0.001 -0.000 0.000 -0.000 0.001 0.683 -0.000 -0.000 -0.104 -0.000 -0.000 0.588 -0.000 0.000 0.000 -0.000 -0.000 0.472 atom 17 Tr[ns(na)] = 5.44480 eigenvalues: 0.447 0.452 0.473 0.668 0.683 eigenvectors: 0.000 0.629 0.000 0.371 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.371 0.000 0.629 0.000 0.000 0.000 1.000 0.000 0.000 occupations: 0.532 -0.000 -0.000 -0.105 -0.000 -0.000 0.447 -0.000 0.000 0.000 -0.000 -0.000 0.683 -0.000 0.000 -0.105 0.000 -0.000 0.588 0.001 -0.000 0.000 0.000 0.001 0.473 atom 18 Tr[ns(na)] = 5.44817 eigenvalues: 0.448 0.451 0.474 0.669 0.682 eigenvectors: 0.000 0.629 0.000 0.371 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.999 0.000 0.371 0.000 0.629 0.000 0.000 0.000 1.000 0.000 0.000 occupations: 0.532 0.000 -0.000 -0.105 0.001 0.000 0.448 0.000 0.000 0.000 -0.000 0.000 0.682 -0.000 -0.000 -0.105 0.000 -0.000 0.588 -0.000 0.001 0.000 -0.000 -0.000 0.474 atom 19 Tr[ns(na)] = 5.48139 eigenvalues: 0.430 0.432 0.518 0.673 0.687 eigenvectors: 0.485 0.006 0.000 0.366 0.143 0.013 0.972 0.015 0.000 0.000 0.343 0.005 0.000 0.037 0.615 0.159 0.002 0.000 0.597 0.242 0.000 0.015 0.985 0.000 0.000 occupations: 0.556 0.001 -0.104 -0.066 -0.001 0.001 0.433 -0.001 -0.000 -0.010 -0.104 -0.001 0.597 -0.063 0.000 -0.066 -0.000 -0.063 0.637 0.000 -0.001 -0.010 0.000 0.000 0.517 atom 20 Tr[ns(na)] = 5.48095 eigenvalues: 0.431 0.431 0.518 0.673 0.687 eigenvectors: 0.458 0.032 0.000 0.355 0.155 0.064 0.921 0.015 0.000 0.000 0.327 0.022 0.000 0.031 0.620 0.149 0.011 0.000 0.615 0.226 0.001 0.014 0.985 0.000 0.000 occupations: 0.556 -0.000 -0.105 -0.065 0.000 -0.000 0.433 -0.000 0.000 -0.011 -0.105 -0.000 0.597 -0.063 -0.000 -0.065 0.000 -0.063 0.637 0.000 0.000 -0.011 -0.000 0.000 0.517 atom 21 Tr[ns(na)] = 5.48326 eigenvalues: 0.430 0.432 0.518 0.673 0.687 eigenvectors: 0.444 0.046 0.000 0.357 0.153 0.094 0.891 0.015 0.000 0.000 0.316 0.034 0.000 0.032 0.618 0.144 0.015 0.000 0.611 0.229 0.001 0.014 0.985 0.000 0.000 occupations: 0.557 -0.001 -0.105 -0.065 0.001 -0.001 0.433 0.000 0.000 -0.010 -0.105 0.000 0.597 -0.063 -0.000 -0.065 0.000 -0.063 0.638 -0.000 0.001 -0.010 -0.000 -0.000 0.517 atom 22 Tr[ns(na)] = 5.47773 eigenvalues: 0.429 0.432 0.517 0.673 0.687 eigenvectors: 0.489 0.001 0.000 0.360 0.151 0.002 0.981 0.017 0.000 0.000 0.352 0.001 0.000 0.034 0.614 0.158 0.000 0.000 0.606 0.235 0.000 0.017 0.983 0.000 0.000 occupations: 0.556 -0.001 0.106 -0.065 -0.001 -0.001 0.434 -0.001 0.000 0.011 0.106 -0.001 0.596 0.063 -0.000 -0.065 0.000 0.063 0.638 0.000 -0.001 0.011 -0.000 0.000 0.516 atom 23 Tr[ns(na)] = 5.47782 eigenvalues: 0.429 0.432 0.518 0.673 0.687 eigenvectors: 0.484 0.004 0.000 0.363 0.149 0.008 0.975 0.017 0.000 0.000 0.350 0.003 0.000 0.035 0.611 0.157 0.001 0.000 0.602 0.240 0.000 0.017 0.983 0.000 0.000 occupations: 0.556 -0.000 0.105 -0.065 0.000 -0.000 0.433 -0.000 0.000 0.011 0.105 -0.000 0.596 0.063 0.000 -0.065 0.000 0.063 0.638 0.000 0.000 0.011 0.000 0.000 0.516 atom 24 Tr[ns(na)] = 5.48046 eigenvalues: 0.429 0.432 0.518 0.673 0.687 eigenvectors: 0.479 0.010 0.000 0.364 0.148 0.021 0.963 0.016 0.000 0.000 0.346 0.008 0.000 0.036 0.610 0.155 0.004 0.000 0.600 0.242 0.000 0.016 0.984 0.000 0.000 occupations: 0.556 0.001 0.105 -0.065 0.001 0.001 0.434 0.000 -0.000 0.011 0.105 0.000 0.596 0.063 0.001 -0.065 -0.000 0.063 0.638 -0.000 0.001 0.011 0.001 -0.000 0.516 atom 25 Tr[ns(na)] = 5.47735 eigenvalues: 0.430 0.431 0.518 0.673 0.687 eigenvectors: 0.372 0.119 0.000 0.345 0.164 0.239 0.745 0.016 0.000 0.000 0.264 0.084 0.000 0.025 0.626 0.121 0.039 0.000 0.630 0.210 0.004 0.012 0.984 0.000 0.000 occupations: 0.556 0.000 -0.105 -0.065 -0.001 0.000 0.432 0.000 -0.000 -0.011 -0.105 0.000 0.597 -0.062 0.001 -0.065 -0.000 -0.062 0.637 -0.000 -0.001 -0.011 0.001 -0.000 0.517 atom 26 Tr[ns(na)] = 5.48265 eigenvalues: 0.430 0.433 0.518 0.673 0.687 eigenvectors: 0.490 0.000 0.000 0.357 0.152 0.000 0.983 0.017 0.000 0.000 0.348 0.000 0.000 0.031 0.620 0.161 0.000 0.000 0.611 0.227 0.000 0.017 0.983 0.000 0.000 occupations: 0.556 -0.000 -0.105 -0.066 0.000 -0.000 0.434 0.000 0.000 -0.011 -0.105 0.000 0.597 -0.063 -0.000 -0.066 0.000 -0.063 0.637 0.000 0.000 -0.011 -0.000 0.000 0.516 atom 27 Tr[ns(na)] = 5.47970 eigenvalues: 0.430 0.432 0.518 0.673 0.687 eigenvectors: 0.398 0.091 0.000 0.353 0.157 0.182 0.801 0.017 0.000 0.000 0.286 0.063 0.000 0.029 0.622 0.131 0.030 0.000 0.618 0.221 0.003 0.014 0.983 0.000 0.000 occupations: 0.556 -0.000 -0.105 -0.065 0.001 -0.000 0.433 -0.001 0.000 -0.011 -0.105 -0.001 0.597 -0.063 -0.001 -0.065 0.000 -0.063 0.637 0.000 0.001 -0.011 -0.001 0.000 0.517 atom 28 Tr[ns(na)] = 5.47720 eigenvalues: 0.430 0.432 0.518 0.673 0.687 eigenvectors: 0.486 0.002 0.000 0.352 0.160 0.004 0.979 0.018 0.000 0.000 0.351 0.001 0.000 0.029 0.619 0.159 0.001 0.000 0.619 0.221 0.000 0.018 0.982 0.000 0.000 occupations: 0.556 -0.000 0.105 -0.065 -0.001 -0.000 0.433 0.000 0.000 0.011 0.105 0.000 0.596 0.063 -0.000 -0.065 0.000 0.063 0.637 -0.000 -0.001 0.011 -0.000 -0.000 0.516 atom 29 Tr[ns(na)] = 5.48108 eigenvalues: 0.430 0.432 0.517 0.674 0.687 eigenvectors: 0.484 0.005 0.000 0.353 0.158 0.009 0.974 0.017 0.000 0.000 0.349 0.003 0.000 0.030 0.618 0.157 0.001 0.000 0.618 0.224 0.000 0.017 0.983 0.000 0.000 occupations: 0.557 -0.000 0.105 -0.065 -0.000 -0.000 0.434 -0.000 0.000 0.011 0.105 -0.000 0.596 0.063 0.000 -0.065 0.000 0.063 0.638 0.000 -0.000 0.011 0.000 0.000 0.516 atom 30 Tr[ns(na)] = 5.47812 eigenvalues: 0.430 0.431 0.518 0.673 0.687 eigenvectors: 0.376 0.112 0.000 0.350 0.162 0.227 0.757 0.016 0.000 0.000 0.273 0.080 0.000 0.028 0.619 0.121 0.038 0.000 0.623 0.219 0.003 0.013 0.983 0.000 0.000 occupations: 0.557 0.001 0.105 -0.065 0.001 0.001 0.432 -0.001 -0.001 0.011 0.105 -0.001 0.596 0.063 0.001 -0.065 -0.001 0.063 0.638 0.000 0.001 0.011 0.001 0.000 0.516 atom 31 Tr[ns(na)] = 5.44867 eigenvalues: 0.447 0.453 0.473 0.668 0.683 eigenvectors: 0.000 0.626 0.001 0.372 0.000 0.999 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.371 0.000 0.628 0.000 0.000 0.002 0.998 0.000 0.000 occupations: 0.533 0.000 0.000 -0.104 0.000 0.000 0.447 -0.001 0.000 0.000 0.000 -0.001 0.683 0.000 -0.000 -0.104 0.000 0.000 0.588 0.001 0.000 0.000 -0.000 0.001 0.473 atom 32 Tr[ns(na)] = 5.44616 eigenvalues: 0.447 0.453 0.473 0.668 0.683 eigenvectors: 0.000 0.628 0.000 0.372 0.000 0.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.372 0.000 0.628 0.000 0.000 0.000 1.000 0.000 0.000 occupations: 0.533 -0.000 0.000 -0.104 0.000 -0.000 0.447 -0.000 0.000 -0.000 0.000 -0.000 0.683 0.000 0.000 -0.104 0.000 0.000 0.588 0.000 0.000 -0.000 0.000 0.000 0.473 atom 33 Tr[ns(na)] = 5.44801 eigenvalues: 0.447 0.452 0.474 0.668 0.683 eigenvectors: 0.000 0.628 0.000 0.372 0.000 0.999 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.372 0.000 0.628 0.000 0.000 0.000 1.000 0.000 0.000 occupations: 0.532 0.000 0.000 -0.104 0.001 0.000 0.447 0.001 -0.000 -0.000 0.000 0.001 0.683 0.000 -0.000 -0.104 -0.000 0.000 0.588 -0.001 0.001 -0.000 -0.000 -0.001 0.474 atom 34 Tr[ns(na)] = 5.44534 eigenvalues: 0.447 0.452 0.473 0.669 0.683 eigenvectors: 0.000 0.629 0.000 0.371 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.999 0.000 0.371 0.000 0.628 0.001 0.000 0.000 1.000 0.000 0.000 occupations: 0.532 0.000 -0.000 -0.105 -0.000 0.000 0.447 -0.000 0.000 -0.000 -0.000 -0.000 0.683 0.000 -0.000 -0.105 0.000 0.000 0.588 0.001 -0.000 -0.000 -0.000 0.001 0.473 atom 35 Tr[ns(na)] = 5.44714 eigenvalues: 0.448 0.451 0.473 0.669 0.682 eigenvectors: 0.000 0.629 0.000 0.371 0.000 0.997 0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.001 0.999 0.000 0.371 0.000 0.628 0.000 0.003 0.000 0.997 0.000 0.000 occupations: 0.532 -0.000 0.000 -0.105 0.000 -0.000 0.448 0.000 0.000 -0.001 0.000 0.000 0.682 0.000 0.000 -0.105 0.000 0.000 0.588 0.000 0.000 -0.001 0.000 0.000 0.473 atom 36 Tr[ns(na)] = 5.44609 eigenvalues: 0.447 0.452 0.473 0.669 0.683 eigenvectors: 0.000 0.628 0.000 0.372 0.000 0.997 0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.372 0.000 0.628 0.000 0.003 0.000 0.997 0.000 0.000 occupations: 0.533 0.000 0.000 -0.105 0.001 0.000 0.447 0.000 -0.000 -0.001 0.000 0.000 0.683 0.000 -0.000 -0.105 -0.000 0.000 0.588 -0.001 0.001 -0.001 -0.000 -0.001 0.473 N of occupied +U levels = 196.8790125 --- exit write_ns --- Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.63E-12, avg # of iterations = 5.0 total cpu time spent up to now is 253.7 secs total energy = -27855.05913156 Ry Harris-Foulkes estimate = -27855.05913158 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 160.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-12, avg # of iterations = 5.6 total cpu time spent up to now is 392.3 secs total energy = -27855.05913155 Ry Harris-Foulkes estimate = -27855.05913162 Ry estimated scf accuracy < 0.00000024 Ry