Program PWSCF v.7.1 starts on 16Nov2025 at 9:26:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 24 processor cores Number of MPI processes: 6 Threads/MPI process: 4 MPI processes distributed on 1 nodes 181334 MiB available memory on the printing compute node when the environment starts Reading input from band.in Warning: card &IONS ignored Warning: card / ignored Warning: card &CELL ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 Atomic positions and unit cell read from directory: /scratch/nithish.k/temp2/nithish2.save/ Atomic positions from file used, from input discarded file Cu.pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 3D renormalized file Ga.pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized R & G space division: proc/nbgrp/npool/nimage = 6 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used custom distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 2264 906 246 191219 48385 6850 Max 2265 907 247 191222 48387 6853 Sum 13585 5437 1477 1147319 290313 41103 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 16.8646 a.u. unit-cell volume = 4622.3816 (a.u.)^3 number of atoms/cell = 47 number of atomic types = 3 number of electrons = 439.00 number of Kohn-Sham states= 500 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) Hubbard projectors: ortho-atomic Hubbard parameters of DFT+U (Dudarev formulation) in eV: U(Cu-3d) = 11.0000 U(O-2p) = 10.0000 Internal variables: lda_plus_u = T, lda_plus_u_kind = 0 celldm(1)= 16.860231 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.999701 -0.003503 -0.008317 ) a(2) = ( -0.003486 0.999926 -0.005003 ) a(3) = ( 0.000928 -0.004648 0.964081 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000303 0.003483 -0.000946 ) b(2) = ( 0.003545 1.000111 0.004819 ) b(3) = ( 0.008648 0.005220 1.037274 ) PseudoPot. # 1 for Cu read from file: ./Cu.pbe-dn-kjpaw_psl.1.0.0.UPF MD5 check sum: cfffd1f38ee05704b3e17f46f1730a6f Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1199 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 Ga read from file: ./Ga.pbe-dn-kjpaw_psl.1.0.0.UPF MD5 check sum: 50ce49cbf7e0a40ad8623bf41840a268 Pseudo is Projector augmented-wave + core cor, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1205 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 O read from file: ./O.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: e99d9cef9b487d1ca56f5b95ecd0fd7a Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) Ga 13.00 69.72300 Ga( 1.00) O 6.00 15.99940 O ( 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 Cu tau( 1) = ( 0.1274268 0.1251810 0.3726930 ) 2 Cu tau( 2) = ( 0.3636474 0.1020515 0.1203811 ) 3 Cu tau( 3) = ( 0.1029177 0.3629421 0.1212707 ) 4 Ga tau( 4) = ( 0.3954606 0.3941241 0.2818063 ) 5 O tau( 5) = ( 0.2539256 0.2529258 0.2480789 ) 6 O tau( 6) = ( 0.0027344 0.0022844 -0.0130020 ) 7 Cu tau( 7) = ( 0.1301713 0.1253562 0.8374677 ) 8 Cu tau( 8) = ( 0.3796496 0.1279680 0.6053650 ) 9 Cu tau( 9) = ( 0.1314786 0.3761918 0.6062059 ) 10 Cu tau( 10) = ( 0.3659569 0.3609107 0.8798644 ) 11 O tau( 11) = ( 0.2589309 0.2551597 0.7271069 ) 12 O tau( 12) = ( 0.0039225 0.0006947 0.4941021 ) 13 Cu tau( 13) = ( 0.1187847 0.6321043 0.3610987 ) 14 Cu tau( 14) = ( 0.3592698 0.6574761 0.0967914 ) 15 Cu tau( 15) = ( 0.1156947 0.8823788 0.1117873 ) 16 Cu tau( 16) = ( 0.3651427 0.8827745 0.3604407 ) 17 O tau( 17) = ( 0.2346102 0.7654723 0.2417110 ) 18 O tau( 18) = ( -0.0086074 0.4988985 -0.0044264 ) 19 Cu tau( 19) = ( 0.1215617 0.6166165 0.8387684 ) 20 Cu tau( 20) = ( 0.3707138 0.6130334 0.5810821 ) 21 Cu tau( 21) = ( 0.1236138 0.8664917 0.6029304 ) 22 Cu tau( 22) = ( 0.3773036 0.8578415 0.8333694 ) 23 O tau( 23) = ( 0.2523635 0.7339081 0.7148238 ) 24 O tau( 24) = ( 0.0068152 0.4964855 0.4821409 ) 25 Cu tau( 25) = ( 0.6340532 0.1165800 0.3594806 ) 26 Cu tau( 26) = ( 0.8829735 0.1149628 0.1093326 ) 27 Cu tau( 27) = ( 0.6580720 0.3586889 0.0959279 ) 28 Cu tau( 28) = ( 0.8847437 0.3631439 0.3588982 ) 29 O tau( 29) = ( 0.7663794 0.2336184 0.2400993 ) 30 O tau( 30) = ( 0.4992203 -0.0089754 -0.0060782 ) 31 Cu tau( 31) = ( 0.6213404 0.1166212 0.8370974 ) 32 Cu tau( 32) = ( 0.8697676 0.1201278 0.6004909 ) 33 Cu tau( 33) = ( 0.6161764 0.3674815 0.5802065 ) 34 Cu tau( 34) = ( 0.8625666 0.3724891 0.8316593 ) 35 O tau( 35) = ( 0.7373450 0.2487092 0.7132781 ) 36 O tau( 36) = ( 0.4994281 0.0034562 0.4805033 ) 37 Cu tau( 37) = ( 0.6339277 0.6319259 0.3637913 ) 38 Cu tau( 38) = ( 0.8695392 0.6249845 0.1053818 ) 39 Cu tau( 39) = ( 0.6255118 0.8691339 0.1061995 ) 40 Cu tau( 40) = ( 0.8759114 0.8739422 0.3569309 ) 41 O tau( 41) = ( 0.7531681 0.7524005 0.2300833 ) 42 O tau( 42) = ( 0.4547558 0.4539896 0.0948495 ) 43 Cu tau( 43) = ( 0.8764738 0.6203119 0.5851555 ) 44 Cu tau( 44) = ( 0.6235685 0.8732844 0.5859981 ) 45 Cu tau( 45) = ( 0.8739419 0.8693654 0.8182434 ) 46 O tau( 46) = ( 0.7567021 0.7531774 0.6904539 ) 47 O tau( 47) = ( 0.4843742 0.4813732 0.4413704 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cu tau( 1) = ( 0.1275489 0.1274424 0.3883403 ) 2 Cu tau( 2) = ( 0.3639992 0.1039320 0.1285458 ) 3 Cu tau( 3) = ( 0.1040983 0.3639316 0.1285756 ) 4 Ga tau( 4) = ( 0.3966866 0.3969275 0.2977877 ) 5 O tau( 5) = ( 0.2546488 0.2550494 0.2608421 ) 6 O tau( 6) = ( 0.0027555 0.0022317 -0.0134511 ) 7 Cu tau( 7) = ( 0.1298551 0.1298670 0.8704638 ) 8 Cu tau( 8) = ( 0.3796377 0.1322450 0.6318808 ) 9 Cu tau( 9) = ( 0.1322552 0.3796208 0.6319026 ) 10 Cu tau( 10) = ( 0.3664925 0.3664877 0.9177095 ) 11 O tau( 11) = ( 0.2592102 0.2596096 0.7577804 ) 12 O tau( 12) = ( 0.0034586 0.0030896 0.5125570 ) 13 Cu tau( 13) = ( 0.1206806 0.6343355 0.3788853 ) 14 Cu tau( 14) = ( 0.3615771 0.6592890 0.1069382 ) 15 Cu tau( 15) = ( 0.1186973 0.8834255 0.1215607 ) 16 Cu tau( 16) = ( 0.3679870 0.8859037 0.3816418 ) 17 O tau( 17) = ( 0.2371187 0.7675536 0.2567454 ) 18 O tau( 18) = ( -0.0068682 0.4989020 -0.0020616 ) 19 Cu tau( 19) = ( 0.1229527 0.6211576 0.8743029 ) 20 Cu tau( 20) = ( 0.3724116 0.6172156 0.6091475 ) 21 Cu tau( 21) = ( 0.1260988 0.8699314 0.6309964 ) 22 Cu tau( 22) = ( 0.3796174 0.8632899 0.8721736 ) 23 O tau( 23) = ( 0.2543199 0.7383287 0.7474818 ) 24 O tau( 24) = ( 0.0080904 0.4988881 0.5027629 ) 25 Cu tau( 25) = ( 0.6343114 0.1205727 0.3789718 ) 26 Cu tau( 26) = ( 0.8835382 0.1186323 0.1216440 ) 27 Cu tau( 27) = ( 0.6594300 0.3615236 0.1070669 ) 28 Cu tau( 28) = ( 0.8859372 0.3680498 0.3818228 ) 29 O tau( 29) = ( 0.7671983 0.2375179 0.2568960 ) 30 O tau( 30) = ( 0.4993461 -0.0072361 -0.0020344 ) 31 Cu tau( 31) = ( 0.6211430 0.1228704 0.8742817 ) 32 Cu tau( 32) = ( 0.8698816 0.1261178 0.6310226 ) 33 Cu tau( 33) = ( 0.6170942 0.3725023 0.6090803 ) 34 Cu tau( 34) = ( 0.8633387 0.3795955 0.8720627 ) 35 O tau( 35) = ( 0.7377600 0.2547875 0.7475399 ) 36 O tau( 36) = ( 0.4991369 0.0075424 0.5027508 ) 37 Cu tau( 37) = ( 0.6359767 0.6359961 0.3861323 ) 38 Cu tau( 38) = ( 0.8718799 0.6286439 0.1200921 ) 39 Cu tau( 39) = ( 0.6286281 0.8719594 0.1201043 ) 40 Cu tau( 40) = ( 0.8788832 0.8788639 0.3823722 ) 41 O tau( 41) = ( 0.7557993 0.7562625 0.2491005 ) 42 O tau( 42) = ( 0.4563852 0.4561090 0.1046876 ) 43 Cu tau( 43) = ( 0.8783464 0.6263073 0.6177846 ) 44 Cu tau( 44) = ( 0.6262448 0.8784154 0.6177920 ) 45 Cu tau( 45) = ( 0.8764607 0.8765026 0.8608388 ) 46 O tau( 46) = ( 0.7589016 0.7592704 0.7266657 ) 47 O tau( 47) = ( 0.4857801 0.4852704 0.4645239 ) number of k points= 151 Gaussian smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0132450 k( 2) = ( 0.0001441 0.0000870 0.0172879), wk = 0.0132450 k( 3) = ( 0.0002883 0.0001740 0.0345758), wk = 0.0132450 k( 4) = ( 0.0004324 0.0002610 0.0518637), wk = 0.0132450 k( 5) = ( 0.0005765 0.0003480 0.0691516), wk = 0.0132450 k( 6) = ( 0.0007207 0.0004350 0.0864395), wk = 0.0132450 k( 7) = ( 0.0008648 0.0005220 0.1037274), wk = 0.0132450 k( 8) = ( 0.0010089 0.0006090 0.1210153), wk = 0.0132450 k( 9) = ( 0.0011531 0.0006960 0.1383032), wk = 0.0132450 k( 10) = ( 0.0012972 0.0007830 0.1555911), wk = 0.0132450 k( 11) = ( 0.0014413 0.0008700 0.1728790), wk = 0.0132450 k( 12) = ( 0.0015855 0.0009570 0.1901670), wk = 0.0132450 k( 13) = ( 0.0017296 0.0010440 0.2074549), wk = 0.0132450 k( 14) = ( 0.0018737 0.0011310 0.2247428), wk = 0.0132450 k( 15) = ( 0.0020179 0.0012180 0.2420307), wk = 0.0132450 k( 16) = ( 0.0021620 0.0013050 0.2593186), wk = 0.0132450 k( 17) = ( 0.0023061 0.0013920 0.2766065), wk = 0.0132450 k( 18) = ( 0.0024503 0.0014790 0.2938944), wk = 0.0132450 k( 19) = ( 0.0025944 0.0015660 0.3111823), wk = 0.0132450 k( 20) = ( 0.0027386 0.0016530 0.3284702), wk = 0.0132450 k( 21) = ( 0.0028827 0.0017400 0.3457581), wk = 0.0132450 k( 22) = ( 0.0030268 0.0018270 0.3630460), wk = 0.0132450 k( 23) = ( 0.0031710 0.0019140 0.3803339), wk = 0.0132450 k( 24) = ( 0.0033151 0.0020010 0.3976218), wk = 0.0132450 k( 25) = ( 0.0034592 0.0020880 0.4149097), wk = 0.0132450 k( 26) = ( 0.0036034 0.0021750 0.4321976), wk = 0.0132450 k( 27) = ( 0.0037475 0.0022620 0.4494855), wk = 0.0132450 k( 28) = ( 0.0038916 0.0023490 0.4667734), wk = 0.0132450 k( 29) = ( 0.0040358 0.0024360 0.4840613), wk = 0.0132450 k( 30) = ( 0.0041799 0.0025230 0.5013492), wk = 0.0132450 k( 31) = ( 0.0043240 0.0026100 0.5186371), wk = 0.0132450 k( 32) = ( 0.0209957 0.0026681 0.5186214), wk = 0.0132450 k( 33) = ( 0.0376675 0.0027261 0.5186056), wk = 0.0132450 k( 34) = ( 0.0543392 0.0027842 0.5185898), wk = 0.0132450 k( 35) = ( 0.0710109 0.0028422 0.5185741), wk = 0.0132450 k( 36) = ( 0.0876826 0.0029003 0.5185583), wk = 0.0132450 k( 37) = ( 0.1043543 0.0029583 0.5185425), wk = 0.0132450 k( 38) = ( 0.1210261 0.0030164 0.5185268), wk = 0.0132450 k( 39) = ( 0.1376978 0.0030744 0.5185110), wk = 0.0132450 k( 40) = ( 0.1543695 0.0031325 0.5184952), wk = 0.0132450 k( 41) = ( 0.1710412 0.0031905 0.5184795), wk = 0.0132450 k( 42) = ( 0.1877129 0.0032486 0.5184637), wk = 0.0132450 k( 43) = ( 0.2043847 0.0033066 0.5184479), wk = 0.0132450 k( 44) = ( 0.2210564 0.0033647 0.5184322), wk = 0.0132450 k( 45) = ( 0.2377281 0.0034227 0.5184164), wk = 0.0132450 k( 46) = ( 0.2543998 0.0034808 0.5184006), wk = 0.0132450 k( 47) = ( 0.2710715 0.0035388 0.5183849), wk = 0.0132450 k( 48) = ( 0.2877433 0.0035969 0.5183691), wk = 0.0132450 k( 49) = ( 0.3044150 0.0036549 0.5183533), wk = 0.0132450 k( 50) = ( 0.3210867 0.0037130 0.5183375), wk = 0.0132450 k( 51) = ( 0.3377584 0.0037710 0.5183218), wk = 0.0132450 k( 52) = ( 0.3544301 0.0038291 0.5183060), wk = 0.0132450 k( 53) = ( 0.3711019 0.0038871 0.5182902), wk = 0.0132450 k( 54) = ( 0.3877736 0.0039452 0.5182745), wk = 0.0132450 k( 55) = ( 0.4044453 0.0040032 0.5182587), wk = 0.0132450 k( 56) = ( 0.4211170 0.0040612 0.5182429), wk = 0.0132450 k( 57) = ( 0.4377887 0.0041193 0.5182272), wk = 0.0132450 k( 58) = ( 0.4544605 0.0041773 0.5182114), wk = 0.0132450 k( 59) = ( 0.4711322 0.0042354 0.5181956), wk = 0.0132450 k( 60) = ( 0.4878039 0.0042934 0.5181799), wk = 0.0132450 k( 61) = ( 0.5044756 0.0043515 0.5181641), wk = 0.0132450 k( 62) = ( 0.4876598 0.0042064 0.5008920), wk = 0.0132450 k( 63) = ( 0.4708439 0.0040614 0.4836198), wk = 0.0132450 k( 64) = ( 0.4540281 0.0039163 0.4663477), wk = 0.0132450 k( 65) = ( 0.4372122 0.0037713 0.4490756), wk = 0.0132450 k( 66) = ( 0.4203964 0.0036262 0.4318034), wk = 0.0132450 k( 67) = ( 0.4035805 0.0034812 0.4145313), wk = 0.0132450 k( 68) = ( 0.3867646 0.0033361 0.3972591), wk = 0.0132450 k( 69) = ( 0.3699488 0.0031911 0.3799870), wk = 0.0132450 k( 70) = ( 0.3531329 0.0030460 0.3627149), wk = 0.0132450 k( 71) = ( 0.3363171 0.0029010 0.3454427), wk = 0.0132450 k( 72) = ( 0.3195012 0.0027559 0.3281706), wk = 0.0132450 k( 73) = ( 0.3026854 0.0026109 0.3108985), wk = 0.0132450 k( 74) = ( 0.2858695 0.0024658 0.2936263), wk = 0.0132450 k( 75) = ( 0.2690537 0.0023208 0.2763542), wk = 0.0132450 k( 76) = ( 0.2522378 0.0021757 0.2590821), wk = 0.0132450 k( 77) = ( 0.2354220 0.0020307 0.2418099), wk = 0.0132450 k( 78) = ( 0.2186061 0.0018856 0.2245378), wk = 0.0132450 k( 79) = ( 0.2017903 0.0017406 0.2072656), wk = 0.0132450 k( 80) = ( 0.1849744 0.0015955 0.1899935), wk = 0.0132450 k( 81) = ( 0.1681585 0.0014505 0.1727214), wk = 0.0132450 k( 82) = ( 0.1513427 0.0013054 0.1554492), wk = 0.0132450 k( 83) = ( 0.1345268 0.0011604 0.1381771), wk = 0.0132450 k( 84) = ( 0.1177110 0.0010153 0.1209050), wk = 0.0132450 k( 85) = ( 0.1008951 0.0008703 0.1036328), wk = 0.0132450 k( 86) = ( 0.0840793 0.0007252 0.0863607), wk = 0.0132450 k( 87) = ( 0.0672634 0.0005802 0.0690885), wk = 0.0132450 k( 88) = ( 0.0504476 0.0004351 0.0518164), wk = 0.0132450 k( 89) = ( 0.0336317 0.0002901 0.0345443), wk = 0.0132450 k( 90) = ( 0.0168159 0.0001450 0.0172721), wk = 0.0132450 k( 91) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0132450 k( 92) = ( 0.0168749 0.0168136 0.0173524), wk = 0.0132450 k( 93) = ( 0.0337499 0.0336271 0.0347049), wk = 0.0132450 k( 94) = ( 0.0506248 0.0504407 0.0520573), wk = 0.0132450 k( 95) = ( 0.0674997 0.0672543 0.0694098), wk = 0.0132450 k( 96) = ( 0.0843747 0.0840678 0.0867622), wk = 0.0132450 k( 97) = ( 0.1012496 0.1008814 0.1041147), wk = 0.0132450 k( 98) = ( 0.1181245 0.1176950 0.1214671), wk = 0.0132450 k( 99) = ( 0.1349995 0.1345085 0.1388196), wk = 0.0132450 k( 100) = ( 0.1518744 0.1513221 0.1561720), wk = 0.0132450 k( 101) = ( 0.1687493 0.1681357 0.1735245), wk = 0.0132450 k( 102) = ( 0.1856243 0.1849492 0.1908769), wk = 0.0132450 k( 103) = ( 0.2024992 0.2017628 0.2082294), wk = 0.0132450 k( 104) = ( 0.2193741 0.2185764 0.2255818), wk = 0.0132450 k( 105) = ( 0.2362491 0.2353899 0.2429343), wk = 0.0132450 k( 106) = ( 0.2531240 0.2522035 0.2602867), wk = 0.0132450 k( 107) = ( 0.2699989 0.2690171 0.2776392), wk = 0.0132450 k( 108) = ( 0.2868739 0.2858306 0.2949916), wk = 0.0132450 k( 109) = ( 0.3037488 0.3026442 0.3123441), wk = 0.0132450 k( 110) = ( 0.3206237 0.3194578 0.3296965), wk = 0.0132450 k( 111) = ( 0.3374987 0.3362713 0.3470490), wk = 0.0132450 k( 112) = ( 0.3543736 0.3530849 0.3644014), wk = 0.0132450 k( 113) = ( 0.3712485 0.3698984 0.3817539), wk = 0.0132450 k( 114) = ( 0.3881235 0.3867120 0.3991063), wk = 0.0132450 k( 115) = ( 0.4049984 0.4035256 0.4164588), wk = 0.0132450 k( 116) = ( 0.4218733 0.4203391 0.4338112), wk = 0.0132450 k( 117) = ( 0.4387483 0.4371527 0.4511637), wk = 0.0132450 k( 118) = ( 0.4556232 0.4539663 0.4685161), wk = 0.0132450 k( 119) = ( 0.4724981 0.4707798 0.4858686), wk = 0.0132450 k( 120) = ( 0.4893730 0.4875934 0.5032210), wk = 0.0132450 k( 121) = ( 0.5062480 0.5044070 0.5205735), wk = 0.0132450 k( 122) = ( 0.4894321 0.5042619 0.5033013), wk = 0.0132450 k( 123) = ( 0.4726163 0.5041169 0.4860292), wk = 0.0132450 k( 124) = ( 0.4558004 0.5039718 0.4687570), wk = 0.0132450 k( 125) = ( 0.4389846 0.5038268 0.4514849), wk = 0.0132450 k( 126) = ( 0.4221687 0.5036817 0.4342128), wk = 0.0132450 k( 127) = ( 0.4053529 0.5035367 0.4169406), wk = 0.0132450 k( 128) = ( 0.3885370 0.5033916 0.3996685), wk = 0.0132450 k( 129) = ( 0.3717211 0.5032466 0.3823964), wk = 0.0132450 k( 130) = ( 0.3549053 0.5031015 0.3651242), wk = 0.0132450 k( 131) = ( 0.3380894 0.5029565 0.3478521), wk = 0.0132450 k( 132) = ( 0.3212736 0.5028114 0.3305800), wk = 0.0132450 k( 133) = ( 0.3044577 0.5026664 0.3133078), wk = 0.0132450 k( 134) = ( 0.2876419 0.5025213 0.2960357), wk = 0.0132450 k( 135) = ( 0.2708260 0.5023763 0.2787635), wk = 0.0132450 k( 136) = ( 0.2540102 0.5022312 0.2614914), wk = 0.0132450 k( 137) = ( 0.2371943 0.5020862 0.2442193), wk = 0.0132450 k( 138) = ( 0.2203785 0.5019411 0.2269471), wk = 0.0132450 k( 139) = ( 0.2035626 0.5017961 0.2096750), wk = 0.0132450 k( 140) = ( 0.1867468 0.5016510 0.1924029), wk = 0.0132450 k( 141) = ( 0.1699309 0.5015060 0.1751307), wk = 0.0132450 k( 142) = ( 0.1531150 0.5013609 0.1578586), wk = 0.0132450 k( 143) = ( 0.1362992 0.5012159 0.1405865), wk = 0.0132450 k( 144) = ( 0.1194833 0.5010708 0.1233143), wk = 0.0132450 k( 145) = ( 0.1026675 0.5009258 0.1060422), wk = 0.0132450 k( 146) = ( 0.0858516 0.5007807 0.0887700), wk = 0.0132450 k( 147) = ( 0.0690358 0.5006357 0.0714979), wk = 0.0132450 k( 148) = ( 0.0522199 0.5004906 0.0542258), wk = 0.0132450 k( 149) = ( 0.0354041 0.5003456 0.0369536), wk = 0.0132450 k( 150) = ( 0.0185882 0.5002005 0.0196815), wk = 0.0132450 k( 151) = ( 0.0017724 0.5000555 0.0024094), wk = 0.0132450 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0132450 k( 2) = ( 0.0000000 -0.0000000 0.0166667), wk = 0.0132450 k( 3) = ( 0.0000000 -0.0000000 0.0333333), wk = 0.0132450 k( 4) = ( -0.0000000 -0.0000000 0.0500000), wk = 0.0132450 k( 5) = ( 0.0000000 -0.0000000 0.0666667), wk = 0.0132450 k( 6) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0132450 k( 7) = ( -0.0000000 -0.0000000 0.1000000), wk = 0.0132450 k( 8) = ( -0.0000000 0.0000000 0.1166667), wk = 0.0132450 k( 9) = ( 0.0000000 -0.0000000 0.1333333), wk = 0.0132450 k( 10) = ( -0.0000000 -0.0000000 0.1500000), wk = 0.0132450 k( 11) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0132450 k( 12) = ( -0.0000000 0.0000000 0.1833333), wk = 0.0132450 k( 13) = ( -0.0000000 -0.0000000 0.2000000), wk = 0.0132450 k( 14) = ( -0.0000000 -0.0000000 0.2166667), wk = 0.0132450 k( 15) = ( -0.0000000 0.0000000 0.2333333), wk = 0.0132450 k( 16) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0132450 k( 17) = ( 0.0000000 -0.0000000 0.2666667), wk = 0.0132450 k( 18) = ( -0.0000000 0.0000000 0.2833333), wk = 0.0132450 k( 19) = ( -0.0000000 -0.0000000 0.3000000), wk = 0.0132450 k( 20) = ( 0.0000000 -0.0000000 0.3166667), wk = 0.0132450 k( 21) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0132450 k( 22) = ( 0.0000000 -0.0000000 0.3500000), wk = 0.0132450 k( 23) = ( -0.0000000 0.0000000 0.3666667), wk = 0.0132450 k( 24) = ( 0.0000000 0.0000000 0.3833333), wk = 0.0132450 k( 25) = ( -0.0000000 -0.0000000 0.4000000), wk = 0.0132450 k( 26) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0132450 k( 27) = ( -0.0000000 -0.0000000 0.4333333), wk = 0.0132450 k( 28) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0132450 k( 29) = ( -0.0000000 0.0000000 0.4666667), wk = 0.0132450 k( 30) = ( -0.0000000 -0.0000000 0.4833333), wk = 0.0132450 k( 31) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0132450 k( 32) = ( 0.0166667 -0.0000000 0.5000000), wk = 0.0132450 k( 33) = ( 0.0333333 -0.0000000 0.5000000), wk = 0.0132450 k( 34) = ( 0.0500000 -0.0000000 0.5000000), wk = 0.0132450 k( 35) = ( 0.0666667 0.0000000 0.5000000), wk = 0.0132450 k( 36) = ( 0.0833333 0.0000000 0.5000000), wk = 0.0132450 k( 37) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0132450 k( 38) = ( 0.1166667 -0.0000000 0.5000000), wk = 0.0132450 k( 39) = ( 0.1333333 -0.0000000 0.5000000), wk = 0.0132450 k( 40) = ( 0.1500000 -0.0000000 0.5000000), wk = 0.0132450 k( 41) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0132450 k( 42) = ( 0.1833333 0.0000000 0.5000000), wk = 0.0132450 k( 43) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0132450 k( 44) = ( 0.2166667 0.0000000 0.5000000), wk = 0.0132450 k( 45) = ( 0.2333333 0.0000000 0.5000000), wk = 0.0132450 k( 46) = ( 0.2500000 -0.0000000 0.5000000), wk = 0.0132450 k( 47) = ( 0.2666667 0.0000000 0.5000000), wk = 0.0132450 k( 48) = ( 0.2833333 0.0000000 0.5000000), wk = 0.0132450 k( 49) = ( 0.3000000 -0.0000000 0.5000000), wk = 0.0132450 k( 50) = ( 0.3166667 0.0000000 0.5000000), wk = 0.0132450 k( 51) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0132450 k( 52) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0132450 k( 53) = ( 0.3666667 0.0000000 0.5000000), wk = 0.0132450 k( 54) = ( 0.3833333 0.0000000 0.5000000), wk = 0.0132450 k( 55) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0132450 k( 56) = ( 0.4166667 -0.0000000 0.5000000), wk = 0.0132450 k( 57) = ( 0.4333333 0.0000000 0.5000000), wk = 0.0132450 k( 58) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0132450 k( 59) = ( 0.4666667 0.0000000 0.5000000), wk = 0.0132450 k( 60) = ( 0.4833333 0.0000000 0.5000000), wk = 0.0132450 k( 61) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0132450 k( 62) = ( 0.4833333 -0.0000000 0.4833333), wk = 0.0132450 k( 63) = ( 0.4666667 0.0000000 0.4666667), wk = 0.0132450 k( 64) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0132450 k( 65) = ( 0.4333333 -0.0000000 0.4333333), wk = 0.0132450 k( 66) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0132450 k( 67) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0132450 k( 68) = ( 0.3833333 0.0000000 0.3833333), wk = 0.0132450 k( 69) = ( 0.3666667 0.0000000 0.3666667), wk = 0.0132450 k( 70) = ( 0.3500000 0.0000000 0.3500000), wk = 0.0132450 k( 71) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0132450 k( 72) = ( 0.3166667 0.0000000 0.3166667), wk = 0.0132450 k( 73) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0132450 k( 74) = ( 0.2833333 0.0000000 0.2833333), wk = 0.0132450 k( 75) = ( 0.2666667 0.0000000 0.2666667), wk = 0.0132450 k( 76) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0132450 k( 77) = ( 0.2333333 0.0000000 0.2333333), wk = 0.0132450 k( 78) = ( 0.2166667 -0.0000000 0.2166667), wk = 0.0132450 k( 79) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0132450 k( 80) = ( 0.1833333 0.0000000 0.1833333), wk = 0.0132450 k( 81) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0132450 k( 82) = ( 0.1500000 0.0000000 0.1500000), wk = 0.0132450 k( 83) = ( 0.1333333 0.0000000 0.1333333), wk = 0.0132450 k( 84) = ( 0.1166667 0.0000000 0.1166667), wk = 0.0132450 k( 85) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0132450 k( 86) = ( 0.0833333 0.0000000 0.0833333), wk = 0.0132450 k( 87) = ( 0.0666667 0.0000000 0.0666667), wk = 0.0132450 k( 88) = ( 0.0500000 0.0000000 0.0500000), wk = 0.0132450 k( 89) = ( 0.0333333 0.0000000 0.0333333), wk = 0.0132450 k( 90) = ( 0.0166667 0.0000000 0.0166667), wk = 0.0132450 k( 91) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0132450 k( 92) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0132450 k( 93) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0132450 k( 94) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0132450 k( 95) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0132450 k( 96) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0132450 k( 97) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0132450 k( 98) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0132450 k( 99) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0132450 k( 100) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0132450 k( 101) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0132450 k( 102) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0132450 k( 103) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0132450 k( 104) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0132450 k( 105) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0132450 k( 106) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0132450 k( 107) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0132450 k( 108) = ( 0.2833333 0.2833333 0.2833333), wk = 0.0132450 k( 109) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0132450 k( 110) = ( 0.3166667 0.3166667 0.3166667), wk = 0.0132450 k( 111) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0132450 k( 112) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0132450 k( 113) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0132450 k( 114) = ( 0.3833333 0.3833333 0.3833333), wk = 0.0132450 k( 115) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0132450 k( 116) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0132450 k( 117) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0132450 k( 118) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0132450 k( 119) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0132450 k( 120) = ( 0.4833333 0.4833333 0.4833333), wk = 0.0132450 k( 121) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0132450 k( 122) = ( 0.4833333 0.5000000 0.4833333), wk = 0.0132450 k( 123) = ( 0.4666667 0.5000000 0.4666667), wk = 0.0132450 k( 124) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0132450 k( 125) = ( 0.4333333 0.5000000 0.4333333), wk = 0.0132450 k( 126) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0132450 k( 127) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0132450 k( 128) = ( 0.3833333 0.5000000 0.3833333), wk = 0.0132450 k( 129) = ( 0.3666667 0.5000000 0.3666667), wk = 0.0132450 k( 130) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0132450 k( 131) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0132450 k( 132) = ( 0.3166667 0.5000000 0.3166667), wk = 0.0132450 k( 133) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0132450 k( 134) = ( 0.2833333 0.5000000 0.2833333), wk = 0.0132450 k( 135) = ( 0.2666667 0.5000000 0.2666667), wk = 0.0132450 k( 136) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0132450 k( 137) = ( 0.2333333 0.5000000 0.2333333), wk = 0.0132450 k( 138) = ( 0.2166667 0.5000000 0.2166667), wk = 0.0132450 k( 139) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0132450 k( 140) = ( 0.1833333 0.5000000 0.1833333), wk = 0.0132450 k( 141) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0132450 k( 142) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0132450 k( 143) = ( 0.1333333 0.5000000 0.1333333), wk = 0.0132450 k( 144) = ( 0.1166667 0.5000000 0.1166667), wk = 0.0132450 k( 145) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0132450 k( 146) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0132450 k( 147) = ( 0.0666667 0.5000000 0.0666667), wk = 0.0132450 k( 148) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0132450 k( 149) = ( 0.0333333 0.5000000 0.0333333), wk = 0.0132450 k( 150) = ( 0.0166667 0.5000000 0.0166667), wk = 0.0132450 k( 151) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0132450 Dense grid: 1147319 G-vectors FFT dimensions: ( 135, 135, 128) Smooth grid: 290313 G-vectors FFT dimensions: ( 90, 90, 81) Dynamical RAM for wfc: 46.13 MB Dynamical RAM for wfc (w. buffer): 46.13 MB Dynamical RAM for U proj.: 18.27 MB Dynamical RAM for U proj. (w. buff.): 18.27 MB Dynamical RAM for str. fact: 8.75 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 63.29 MB Dynamical RAM for qrad: 5.90 MB Dynamical RAM for rho,v,vnew: 17.93 MB Dynamical RAM for G-vectors: 11.31 MB Dynamical RAM for h,s,v(r/c): 11.44 MB Dynamical RAM for : 5.23 MB Dynamical RAM for psi: 92.25 MB Dynamical RAM for hpsi: 92.25 MB Dynamical RAM for spsi: 92.25 MB Dynamical RAM for wfcinit/wfcrot: 97.98 MB Dynamical RAM for addusdens: 630.24 MB Estimated static dynamical RAM per process > 198.54 MB Estimated max dynamical RAM per process > 828.78 MB Estimated total dynamical RAM > 4.86 GB The potential is recalculated from file : /scratch/nithish.k/temp2/nithish2.save/charge-density HUBBARD ENERGY = 6.9655 (Ry) STARTING HUBBARD OCCUPATIONS: =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] = 9.80655 eigenvalues: 0.928 0.991 0.991 0.996 0.996 eigenvectors (columns): 0.015 -0.531 -0.014 -0.025 -0.847 -0.566 0.330 0.654 -0.308 -0.219 -0.571 0.373 -0.626 0.290 -0.242 0.005 0.018 -0.422 -0.906 0.023 -0.594 -0.686 -0.026 0.006 0.420 occupation matrix ns (before diag.): 0.995 0.002 0.002 0.000 -0.001 0.002 0.972 -0.021 0.002 -0.022 0.002 -0.021 0.971 -0.001 -0.022 0.000 0.002 -0.001 0.995 0.000 -0.001 -0.022 -0.022 0.000 0.970 ------------------------ ATOM 2 ------------------------ Tr[ns( 2)] = 9.83010 eigenvalues: 0.941 0.990 0.992 0.995 0.997 eigenvectors (columns): 0.001 -0.321 -0.357 -0.066 0.875 -0.587 -0.282 0.671 -0.323 0.147 0.572 -0.726 0.117 -0.272 -0.240 0.006 0.319 -0.281 -0.903 -0.065 0.573 0.434 0.574 -0.050 0.389 occupation matrix ns (before diag.): 0.995 0.001 -0.001 0.000 0.002 0.001 0.975 0.017 0.001 0.017 -0.001 0.017 0.975 0.001 -0.016 0.000 0.001 0.001 0.994 -0.000 0.002 0.017 -0.016 -0.000 0.976 ------------------------ ATOM 3 ------------------------ Tr[ns( 3)] = 9.82972 eigenvalues: 0.941 0.990 0.992 0.995 0.997 eigenvectors (columns): 0.006 -0.321 0.364 -0.063 -0.872 0.571 -0.727 -0.111 -0.272 0.246 -0.585 -0.288 -0.668 -0.324 -0.154 -0.006 -0.321 -0.279 0.903 -0.064 0.576 0.427 -0.575 -0.049 -0.390 occupation matrix ns (before diag.): 0.995 -0.002 0.001 -0.000 0.002 -0.002 0.975 0.017 -0.001 -0.017 0.001 0.017 0.975 -0.001 0.018 -0.000 -0.001 -0.001 0.994 0.000 0.002 -0.017 0.018 0.000 0.975 ------------------------ ATOM 5 ------------------------ Tr[ns( 5)] = 5.05336 eigenvalues: 0.799 0.850 0.878 eigenvectors (columns): -0.172 -0.002 -0.985 0.696 0.707 -0.123 0.697 -0.707 -0.120 occupation matrix ns (before diag.): 0.876 0.010 0.009 0.010 0.825 -0.024 0.009 -0.024 0.825 ------------------------ ATOM 6 ------------------------ Tr[ns( 6)] = 5.06984 eigenvalues: 0.841 0.845 0.849 eigenvectors (columns): 0.217 -0.975 -0.044 0.685 0.184 -0.705 0.696 0.123 0.708 occupation matrix ns (before diag.): 0.845 -0.001 -0.001 -0.001 0.845 -0.004 -0.001 -0.004 0.845 ------------------------ ATOM 7 ------------------------ Tr[ns( 7)] = 9.78007 eigenvalues: 0.914 0.990 0.992 0.997 0.997 eigenvectors (columns): 0.091 -0.009 0.486 -0.866 0.074 -0.550 -0.621 -0.365 -0.283 -0.313 -0.555 0.625 -0.351 -0.231 0.353 0.006 0.472 0.001 -0.079 -0.878 -0.618 -0.005 0.712 0.331 -0.036 occupation matrix ns (before diag.): 0.995 0.005 0.005 -0.000 0.003 0.005 0.969 -0.023 0.002 -0.027 0.005 -0.023 0.968 -0.002 -0.027 -0.000 0.002 -0.002 0.995 0.000 0.003 -0.027 -0.027 0.000 0.963 ------------------------ ATOM 8 ------------------------ Tr[ns( 8)] = 9.79013 eigenvalues: 0.918 0.991 0.993 0.997 0.997 eigenvectors (columns): 0.008 -0.339 -0.339 0.100 0.872 0.568 0.690 -0.157 -0.344 0.242 -0.577 0.190 -0.692 -0.361 -0.148 -0.034 -0.354 0.357 -0.858 0.100 -0.586 0.498 0.504 0.073 0.387 occupation matrix ns (before diag.): 0.996 0.001 -0.000 -0.000 0.002 0.001 0.968 0.025 0.003 0.025 -0.000 0.025 0.968 -0.000 -0.026 -0.000 0.003 -0.000 0.995 -0.001 0.002 0.025 -0.026 -0.001 0.967 ------------------------ ATOM 9 ------------------------ Tr[ns( 9)] = 9.78956 eigenvalues: 0.917 0.991 0.993 0.997 0.997 eigenvectors (columns): -0.002 0.341 -0.344 -0.107 -0.868 0.574 -0.195 -0.691 0.363 0.151 -0.567 -0.691 -0.153 0.339 -0.251 -0.033 -0.355 -0.355 -0.858 0.107 0.590 -0.492 0.505 -0.076 -0.386 occupation matrix ns (before diag.): 0.996 -0.000 0.001 0.000 0.002 -0.000 0.969 0.025 0.000 -0.026 0.001 0.025 0.968 -0.003 0.025 0.000 0.000 -0.003 0.995 0.001 0.002 -0.026 0.025 0.001 0.967 ------------------------ ATOM 10 ------------------------ Tr[ns( 10)] = 9.81422 eigenvalues: 0.930 0.992 0.992 0.996 0.997 eigenvectors (columns): -0.370 -0.061 -0.413 0.006 -0.830 0.603 -0.536 -0.294 0.506 -0.080 0.595 0.436 -0.433 -0.511 -0.086 -0.005 -0.713 0.094 -0.694 0.003 -0.382 -0.099 -0.739 0.007 0.546 occupation matrix ns (before diag.): 0.987 0.014 0.014 -0.000 -0.011 0.014 0.971 -0.023 -0.001 0.014 0.014 -0.023 0.971 0.002 0.014 -0.000 -0.001 0.002 0.994 -0.000 -0.011 0.014 0.014 -0.000 0.984 ------------------------ ATOM 11 ------------------------ Tr[ns( 11)] = 5.06398 eigenvalues: 0.838 0.844 0.849 eigenvectors (columns): 0.943 0.021 0.332 -0.253 0.692 0.676 -0.216 -0.721 0.658 occupation matrix ns (before diag.): 0.840 0.002 0.002 0.002 0.846 0.002 0.002 0.002 0.846 ------------------------ ATOM 12 ------------------------ Tr[ns( 12)] = 5.06194 eigenvalues: 0.838 0.843 0.849 eigenvectors (columns): 0.009 0.204 -0.979 -0.705 0.695 0.139 0.709 0.689 0.150 occupation matrix ns (before diag.): 0.849 -0.001 -0.001 -0.001 0.841 0.003 -0.001 0.003 0.841 ------------------------ ATOM 13 ------------------------ Tr[ns( 13)] = 9.78220 eigenvalues: 0.915 0.991 0.992 0.997 0.997 eigenvectors (columns): -0.007 0.223 0.450 -0.343 0.793 0.499 -0.760 -0.031 -0.412 0.058 0.618 0.336 -0.585 0.221 0.339 -0.100 0.371 -0.350 -0.815 -0.259 0.600 0.350 0.576 -0.024 -0.431 occupation matrix ns (before diag.): 0.996 0.001 0.001 0.000 -0.002 0.001 0.973 -0.024 0.006 -0.023 0.001 -0.024 0.963 0.003 -0.029 0.000 0.006 0.003 0.994 0.005 -0.002 -0.023 -0.029 0.005 0.965 ------------------------ ATOM 14 ------------------------ Tr[ns( 14)] = 9.85666 eigenvalues: 0.962 0.988 0.991 0.993 0.996 eigenvectors (columns): -0.201 0.063 0.476 0.802 -0.293 0.447 -0.098 0.816 -0.294 0.197 -0.462 -0.804 0.081 0.033 0.365 -0.221 0.508 0.049 0.173 0.813 -0.706 0.287 0.313 -0.490 -0.286 occupation matrix ns (before diag.): 0.991 0.002 -0.003 -0.002 -0.004 0.002 0.985 0.006 0.004 0.009 -0.003 0.006 0.983 -0.000 -0.009 -0.002 0.004 -0.000 0.992 -0.006 -0.004 0.009 -0.009 -0.006 0.977 ------------------------ ATOM 15 ------------------------ Tr[ns( 15)] = 9.76960 eigenvalues: 0.909 0.990 0.992 0.997 0.997 eigenvectors (columns): -0.084 -0.426 0.027 0.716 0.547 0.586 -0.399 -0.580 0.141 -0.376 -0.595 0.341 -0.598 0.339 -0.239 -0.002 -0.009 -0.552 -0.497 0.670 0.544 0.737 -0.028 0.327 0.231 occupation matrix ns (before diag.): 0.995 0.003 -0.003 0.000 0.006 0.003 0.964 0.030 -0.002 -0.026 -0.003 0.030 0.963 -0.002 0.027 0.000 -0.002 -0.002 0.995 0.000 0.006 -0.026 0.027 0.000 0.967 ------------------------ ATOM 16 ------------------------ Tr[ns( 16)] = 9.77396 eigenvalues: 0.911 0.991 0.992 0.997 0.997 eigenvectors (columns): -0.041 -0.146 -0.512 -0.840 -0.095 -0.577 0.484 -0.518 0.222 0.340 -0.547 -0.693 -0.149 0.277 -0.349 0.075 0.458 -0.170 0.118 -0.861 0.601 -0.234 -0.647 0.393 0.110 occupation matrix ns (before diag.): 0.995 -0.003 -0.003 0.000 0.000 -0.003 0.965 -0.025 0.002 0.029 -0.003 -0.025 0.968 0.005 0.027 0.000 0.002 0.005 0.995 -0.004 0.000 0.029 0.027 -0.004 0.963 ------------------------ ATOM 17 ------------------------ Tr[ns( 17)] = 5.05785 eigenvalues: 0.830 0.840 0.859 eigenvectors (columns): 0.876 -0.389 -0.286 0.119 0.748 -0.653 0.467 0.538 0.702 occupation matrix ns (before diag.): 0.834 0.003 -0.008 0.003 0.848 -0.009 -0.008 -0.009 0.847 ------------------------ ATOM 18 ------------------------ Tr[ns( 18)] = 5.05859 eigenvalues: 0.835 0.844 0.850 eigenvectors (columns): 0.211 0.032 -0.977 0.720 -0.681 0.133 0.661 0.732 0.166 occupation matrix ns (before diag.): 0.850 -0.002 -0.002 -0.002 0.839 -0.004 -0.002 -0.004 0.840 ------------------------ ATOM 19 ------------------------ Tr[ns( 19)] = 9.78936 eigenvalues: 0.919 0.991 0.992 0.997 0.997 eigenvectors (columns): -0.021 -0.085 0.470 -0.201 0.855 0.613 0.637 -0.207 0.321 0.268 0.545 -0.535 -0.486 -0.404 0.132 0.034 -0.529 -0.029 0.832 0.160 0.570 -0.146 0.706 -0.016 -0.393 occupation matrix ns (before diag.): 0.996 0.002 0.002 -0.000 -0.001 0.002 0.965 -0.024 0.000 -0.026 0.002 -0.024 0.971 -0.003 -0.023 -0.000 0.000 -0.003 0.995 -0.002 -0.001 -0.026 -0.023 -0.002 0.969 ------------------------ ATOM 20 ------------------------ Tr[ns( 20)] = 9.83112 eigenvalues: 0.938 0.992 0.993 0.996 0.997 eigenvectors (columns): 0.084 -0.366 -0.148 0.398 -0.824 0.560 0.553 -0.504 -0.272 -0.229 -0.626 -0.172 -0.665 -0.366 -0.046 -0.032 -0.067 0.492 -0.755 -0.427 -0.535 0.726 0.198 0.252 -0.291 occupation matrix ns (before diag.): 0.995 -0.002 0.003 0.000 0.004 -0.002 0.976 0.020 0.002 0.016 0.003 0.020 0.972 -0.000 -0.019 0.000 0.002 -0.000 0.996 -0.001 0.004 0.016 -0.019 -0.001 0.977 ------------------------ ATOM 21 ------------------------ Tr[ns( 21)] = 9.79490 eigenvalues: 0.922 0.990 0.992 0.997 0.997 eigenvectors (columns): -0.087 -0.032 -0.510 0.183 -0.835 -0.521 -0.666 -0.314 -0.389 0.186 0.567 -0.582 0.404 -0.250 -0.338 -0.025 -0.463 0.054 0.867 0.177 -0.632 0.050 0.689 0.037 -0.349 occupation matrix ns (before diag.): 0.995 -0.004 0.005 -0.000 -0.002 -0.004 0.973 0.020 -0.003 -0.023 0.005 0.020 0.970 -0.001 0.026 -0.000 -0.003 -0.001 0.995 -0.001 -0.002 -0.023 0.026 -0.001 0.965 ------------------------ ATOM 22 ------------------------ Tr[ns( 22)] = 9.77084 eigenvalues: 0.908 0.990 0.993 0.997 0.997 eigenvectors (columns): -0.060 0.125 0.456 0.805 -0.353 -0.540 -0.542 0.500 -0.338 -0.225 -0.626 0.627 0.165 -0.049 0.430 0.022 -0.502 0.081 0.373 0.776 0.559 0.212 0.713 -0.309 0.195 occupation matrix ns (before diag.): 0.996 -0.003 -0.004 0.000 0.002 -0.003 0.968 -0.028 -0.001 0.026 -0.004 -0.028 0.959 0.003 0.030 0.000 -0.001 0.003 0.995 -0.001 0.002 0.026 0.030 -0.001 0.967 ------------------------ ATOM 23 ------------------------ Tr[ns( 23)] = 5.05925 eigenvalues: 0.838 0.846 0.846 eigenvectors (columns): -0.995 0.100 -0.012 -0.077 -0.839 -0.539 0.064 0.535 -0.842 occupation matrix ns (before diag.): 0.838 -0.001 0.001 -0.001 0.846 0.000 0.001 0.000 0.846 ------------------------ ATOM 24 ------------------------ Tr[ns( 24)] = 5.06520 eigenvalues: 0.839 0.843 0.851 eigenvectors (columns): 0.246 -0.255 -0.935 0.202 0.957 -0.208 0.948 -0.138 0.287 occupation matrix ns (before diag.): 0.850 0.002 -0.003 0.002 0.843 -0.001 -0.003 -0.001 0.840 ------------------------ ATOM 25 ------------------------ Tr[ns( 25)] = 9.78236 eigenvalues: 0.915 0.991 0.992 0.997 0.997 eigenvectors (columns): -0.008 0.229 0.448 -0.312 0.806 0.613 0.339 -0.587 0.240 0.328 0.505 -0.756 -0.031 -0.408 0.079 0.089 -0.374 0.345 0.824 0.234 0.601 0.348 0.580 -0.028 -0.426 occupation matrix ns (before diag.): 0.996 0.001 0.001 -0.000 -0.002 0.001 0.964 -0.024 -0.003 -0.029 0.001 -0.024 0.972 -0.005 -0.023 -0.000 -0.003 -0.005 0.995 -0.005 -0.002 -0.029 -0.023 -0.005 0.965 ------------------------ ATOM 26 ------------------------ Tr[ns( 26)] = 9.77059 eigenvalues: 0.910 0.990 0.992 0.997 0.997 eigenvectors (columns): -0.090 -0.420 0.025 0.699 0.571 -0.596 0.343 -0.596 0.342 -0.233 0.587 -0.397 -0.580 0.159 -0.368 0.003 0.007 0.553 0.517 -0.653 0.540 0.740 -0.026 0.319 0.241 occupation matrix ns (before diag.): 0.995 -0.004 0.004 -0.000 0.006 -0.004 0.963 0.030 0.002 0.026 0.004 0.030 0.964 0.001 -0.026 -0.000 0.002 0.001 0.995 -0.000 0.006 0.026 -0.026 -0.000 0.968 ------------------------ ATOM 27 ------------------------ Tr[ns( 27)] = 9.85620 eigenvalues: 0.961 0.988 0.990 0.993 0.996 eigenvectors (columns): -0.205 0.059 0.472 0.803 -0.294 -0.457 -0.806 0.079 0.030 0.366 0.444 -0.096 0.820 -0.292 0.191 0.223 -0.507 -0.053 -0.173 -0.813 -0.709 0.283 0.310 -0.489 -0.287 occupation matrix ns (before diag.): 0.991 -0.003 0.002 0.002 -0.005 -0.003 0.983 0.006 0.000 -0.009 0.002 0.006 0.985 -0.004 0.009 0.002 0.000 -0.004 0.992 0.006 -0.005 -0.009 0.009 0.006 0.977 ------------------------ ATOM 28 ------------------------ Tr[ns( 28)] = 9.77396 eigenvalues: 0.911 0.991 0.992 0.997 0.997 eigenvectors (columns): -0.042 0.164 -0.506 0.845 -0.029 -0.552 0.693 -0.131 -0.253 -0.366 -0.572 -0.474 -0.532 -0.244 0.326 -0.065 0.456 0.175 0.043 0.869 0.602 0.246 -0.643 -0.401 0.065 occupation matrix ns (before diag.): 0.995 -0.003 -0.003 -0.000 0.000 -0.003 0.968 -0.025 -0.005 0.027 -0.003 -0.025 0.966 -0.001 0.029 -0.000 -0.005 -0.001 0.995 0.003 0.000 0.027 0.029 0.003 0.963 ------------------------ ATOM 29 ------------------------ Tr[ns( 29)] = 5.05794 eigenvalues: 0.831 0.840 0.859 eigenvectors (columns): 0.879 -0.393 0.272 0.459 0.540 -0.705 0.130 0.745 0.655 occupation matrix ns (before diag.): 0.834 -0.007 0.002 -0.007 0.847 -0.009 0.002 -0.009 0.848 ------------------------ ATOM 30 ------------------------ Tr[ns( 30)] = 5.05891 eigenvalues: 0.835 0.844 0.850 eigenvectors (columns): -0.213 -0.000 -0.977 -0.657 -0.740 0.143 -0.723 0.673 0.157 occupation matrix ns (before diag.): 0.850 -0.002 -0.002 -0.002 0.840 -0.004 -0.002 -0.004 0.839 ------------------------ ATOM 31 ------------------------ Tr[ns( 31)] = 9.78930 eigenvalues: 0.919 0.991 0.992 0.997 0.997 eigenvectors (columns): -0.021 0.109 -0.465 -0.243 0.844 0.539 0.519 0.508 -0.412 0.108 0.618 -0.641 0.183 0.301 0.286 -0.046 -0.529 -0.040 -0.825 -0.193 0.569 0.166 -0.701 -0.012 -0.396 occupation matrix ns (before diag.): 0.996 0.002 0.002 0.000 -0.001 0.002 0.971 -0.024 0.004 -0.023 0.002 -0.024 0.964 0.000 -0.026 0.000 0.004 0.000 0.995 0.002 -0.001 -0.023 -0.026 0.002 0.969 ------------------------ ATOM 32 ------------------------ Tr[ns( 32)] = 9.79576 eigenvalues: 0.922 0.990 0.992 0.996 0.997 eigenvectors (columns): 0.081 -0.031 0.505 -0.175 0.841 -0.569 -0.581 -0.405 0.256 0.330 0.523 -0.666 0.315 0.387 -0.184 -0.025 0.464 0.055 0.868 0.167 0.629 0.051 -0.692 -0.033 0.349 occupation matrix ns (before diag.): 0.995 0.004 -0.004 0.000 -0.002 0.004 0.970 0.020 0.001 0.026 -0.004 0.020 0.973 0.003 -0.023 0.000 0.001 0.003 0.995 0.001 -0.002 0.026 -0.023 0.001 0.965 ------------------------ ATOM 33 ------------------------ Tr[ns( 33)] = 9.83047 eigenvalues: 0.937 0.992 0.993 0.996 0.997 eigenvectors (columns): -0.080 0.370 -0.149 -0.399 0.822 0.625 0.175 -0.663 0.371 0.041 -0.559 -0.550 -0.506 0.271 0.234 -0.032 -0.066 -0.495 -0.752 -0.429 0.538 -0.725 0.193 -0.252 0.291 occupation matrix ns (before diag.): 0.996 0.002 -0.002 -0.000 0.004 0.002 0.972 0.020 0.000 -0.019 -0.002 0.020 0.976 -0.002 0.016 -0.000 0.000 -0.002 0.996 0.001 0.004 -0.019 0.016 0.001 0.977 ------------------------ ATOM 34 ------------------------ Tr[ns( 34)] = 9.77075 eigenvalues: 0.908 0.990 0.993 0.997 0.997 eigenvectors (columns): -0.061 -0.140 -0.452 0.799 -0.366 -0.631 -0.626 -0.152 -0.047 0.429 -0.535 0.535 -0.513 -0.339 -0.223 -0.011 -0.503 0.080 -0.394 -0.765 0.559 -0.220 -0.710 -0.298 0.216 occupation matrix ns (before diag.): 0.996 -0.004 -0.003 -0.000 0.002 -0.004 0.959 -0.028 -0.003 0.030 -0.003 -0.028 0.969 0.001 0.026 -0.000 -0.003 0.001 0.995 0.000 0.002 0.030 0.026 0.000 0.967 ------------------------ ATOM 35 ------------------------ Tr[ns( 35)] = 5.05903 eigenvalues: 0.838 0.846 0.846 eigenvectors (columns): 0.988 -0.151 -0.026 -0.100 -0.512 -0.853 0.116 0.846 -0.521 occupation matrix ns (before diag.): 0.838 0.001 -0.001 0.001 0.846 0.000 -0.001 0.000 0.846 ------------------------ ATOM 36 ------------------------ Tr[ns( 36)] = 5.06541 eigenvalues: 0.839 0.843 0.851 eigenvectors (columns): 0.230 -0.251 0.940 0.949 -0.157 -0.274 0.216 0.955 0.202 occupation matrix ns (before diag.): 0.850 -0.003 0.001 -0.003 0.840 -0.001 0.001 -0.001 0.843 ------------------------ ATOM 37 ------------------------ Tr[ns( 37)] = 9.83949 eigenvalues: 0.945 0.991 0.993 0.995 0.996 eigenvectors (columns): -0.066 0.008 0.169 0.983 0.000 0.518 0.650 -0.468 0.109 0.278 0.523 -0.652 -0.461 0.119 -0.274 -0.006 -0.390 -0.001 0.003 0.921 0.673 0.004 0.735 -0.081 0.007 occupation matrix ns (before diag.): 0.995 0.002 0.002 -0.000 0.002 0.002 0.979 -0.012 0.001 -0.016 0.002 -0.012 0.979 -0.001 -0.017 -0.000 0.001 -0.001 0.995 0.000 0.002 -0.016 -0.017 0.000 0.971 ------------------------ ATOM 38 ------------------------ Tr[ns( 38)] = 9.78785 eigenvalues: 0.915 0.992 0.993 0.997 0.997 eigenvectors (columns): 0.018 -0.487 -0.133 0.432 0.747 0.528 0.170 0.724 0.411 -0.010 -0.589 -0.544 0.475 0.137 -0.336 -0.033 0.115 -0.445 0.767 -0.447 -0.611 0.651 0.187 0.194 0.360 occupation matrix ns (before diag.): 0.996 0.000 -0.000 -0.000 0.003 0.000 0.972 0.024 0.002 0.025 -0.000 0.024 0.966 -0.000 -0.028 -0.000 0.002 -0.000 0.996 -0.002 0.003 0.025 -0.028 -0.002 0.964 ------------------------ ATOM 39 ------------------------ Tr[ns( 39)] = 9.78708 eigenvalues: 0.915 0.992 0.993 0.997 0.997 eigenvectors (columns): 0.012 -0.491 -0.137 0.434 0.742 -0.587 -0.546 0.473 0.132 -0.342 0.527 0.166 0.724 0.413 -0.007 0.032 -0.117 0.444 -0.764 0.451 -0.614 0.648 0.190 0.196 0.358 occupation matrix ns (before diag.): 0.996 -0.001 0.000 0.000 0.002 -0.001 0.966 0.024 0.000 -0.028 0.000 0.024 0.972 -0.002 0.025 0.000 0.000 -0.002 0.996 0.002 0.002 -0.028 0.025 0.002 0.964 ------------------------ ATOM 40 ------------------------ Tr[ns( 40)] = 9.78944 eigenvalues: 0.919 0.991 0.991 0.997 0.997 eigenvectors (columns): 0.031 -0.478 -0.010 0.017 -0.877 -0.577 -0.387 0.596 0.354 0.191 -0.572 -0.352 -0.621 -0.365 0.172 0.006 -0.018 0.508 -0.861 -0.012 0.582 -0.705 -0.023 -0.001 0.405 occupation matrix ns (before diag.): 0.995 0.000 0.000 -0.000 -0.003 0.000 0.968 -0.024 -0.001 0.025 0.000 -0.024 0.968 0.002 0.024 -0.000 -0.001 0.002 0.995 -0.000 -0.003 0.025 0.024 -0.000 0.968 ------------------------ ATOM 41 ------------------------ Tr[ns( 41)] = 5.06888 eigenvalues: 0.841 0.844 0.850 eigenvectors (columns): 0.981 0.046 0.191 -0.169 0.693 0.701 -0.100 -0.719 0.688 occupation matrix ns (before diag.): 0.841 0.001 0.001 0.001 0.847 0.003 0.001 0.003 0.847 ------------------------ ATOM 42 ------------------------ Tr[ns( 42)] = 5.06440 eigenvalues: 0.807 0.836 0.889 eigenvectors (columns): 0.991 0.004 -0.132 0.090 0.708 0.700 0.096 -0.706 0.702 occupation matrix ns (before diag.): 0.809 -0.007 -0.008 -0.007 0.862 0.026 -0.008 0.026 0.862 ------------------------ ATOM 43 ------------------------ Tr[ns( 43)] = 9.75318 eigenvalues: 0.901 0.990 0.992 0.997 0.997 eigenvectors (columns): -0.103 0.052 0.549 0.463 -0.686 0.545 -0.647 -0.264 -0.144 -0.440 -0.532 -0.580 0.426 -0.438 0.081 -0.046 0.479 -0.057 -0.724 -0.490 -0.638 -0.112 -0.666 0.220 -0.298 occupation matrix ns (before diag.): 0.994 0.006 -0.006 -0.000 -0.004 0.006 0.965 0.026 0.004 0.032 -0.006 0.026 0.966 -0.001 -0.032 -0.000 0.004 -0.001 0.995 -0.003 -0.004 0.032 -0.032 -0.003 0.955 ------------------------ ATOM 44 ------------------------ Tr[ns( 44)] = 9.75240 eigenvalues: 0.901 0.990 0.992 0.997 0.997 eigenvectors (columns): -0.108 0.052 0.555 0.466 -0.679 -0.530 -0.581 0.424 -0.442 0.083 0.543 -0.648 -0.263 -0.136 -0.445 0.047 -0.477 0.058 0.721 0.498 -0.641 -0.112 -0.663 0.224 -0.294 occupation matrix ns (before diag.): 0.994 -0.007 0.007 0.000 -0.005 -0.007 0.967 0.026 0.001 -0.032 0.007 0.026 0.965 -0.004 0.032 0.000 0.001 -0.004 0.995 0.003 -0.005 -0.032 0.032 0.003 0.955 ------------------------ ATOM 45 ------------------------ Tr[ns( 45)] = 9.76489 eigenvalues: 0.906 0.991 0.992 0.996 0.997 eigenvectors (columns): -0.027 0.011 -0.519 0.011 -0.854 0.577 0.607 -0.351 0.365 0.207 0.571 -0.599 -0.371 -0.374 0.195 -0.006 0.523 0.004 -0.852 -0.006 -0.584 0.008 -0.685 0.003 0.435 occupation matrix ns (before diag.): 0.996 0.000 0.000 -0.000 -0.003 0.000 0.964 -0.028 -0.002 0.029 0.000 -0.028 0.964 0.002 0.029 -0.000 -0.002 0.002 0.995 -0.000 -0.003 0.029 0.029 -0.000 0.964 ------------------------ ATOM 46 ------------------------ Tr[ns( 46)] = 5.07201 eigenvalues: 0.813 0.815 0.908 eigenvectors (columns): -0.039 0.798 0.601 0.728 -0.389 0.564 -0.684 -0.460 0.566 occupation matrix ns (before diag.): 0.848 0.032 0.032 0.032 0.844 0.030 0.032 0.030 0.844 ------------------------ ATOM 47 ------------------------ Tr[ns( 47)] = 5.06008 eigenvalues: 0.792 0.862 0.877 eigenvectors (columns): -0.759 -0.001 -0.651 0.465 -0.701 -0.541 0.456 0.713 -0.532 occupation matrix ns (before diag.): 0.828 0.030 0.029 0.030 0.851 -0.011 0.029 -0.011 0.851 Number of occupied Hubbard levels = 374.8494 Atomic wfc used for Hubbard projectors are orthogonalized Starting wfcs are 343 randomized atomic wfcs + 157 random wfcs Checking if some PAW data can be deallocated... PAW data deallocated on 5 nodes for type: 2 Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 of 151 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine pzpotrf (328): problems computing cholesky decomposition %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...