Program PW4GWW v.4.3.2 starts on 16Sep2011 at 15:41:11 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), running on 2 processors R & G space division: proc/pool = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want ATT1.1.1 ATT1.1.2 ATT1.1.3 ATT1.1.4 ATT1.1.5 ATT1.1.6 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 247 247 60 4191 4191 508 Max 250 250 61 4194 4194 513 Sum 497 497 121 8385 8385 1021 Tot 249 249 61 IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want EXX fraction changed: 0.00 EXX Screening parameter changed: 0.0000000 nkstot= 1 after first init after g stuff after wfc waves after davcio bravais-lattice index = 8 lattice parameter (alat) = 10.2600 a.u. unit-cell volume = 1080.0456 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.260000 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Si read from file: ./Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 1.00000 Si( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 3 Si tau( 3) = ( 0.0000000 0.5000000 0.5000000 ) 4 Si tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 Si tau( 5) = ( 0.2500000 0.2500000 0.2500000 ) 6 Si tau( 6) = ( 0.7500000 0.7500000 0.2500000 ) 7 Si tau( 7) = ( 0.7500000 0.2500000 0.7500000 ) 8 Si tau( 8) = ( 0.2500000 0.7500000 0.7500000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 4193 G-vectors FFT dimensions: ( 25, 25, 25) k = 0.0000 0.0000 0.0000 band energies (ev): -5.8356 -1.6936 -1.6936 -1.6935 -1.6935 -1.6935 -1.6935 3.2044 3.2044 3.2044 3.2044 3.2044 3.2044 6.0789 6.0789 6.0789 6.7558 6.7558 6.7558 6.7558 6.7558 6.7558 8.6434 8.6434 8.6434 9.3574 13.7717 13.9854 13.9854 16.1090 16.1090 16.1090 highest occupied, lowest unoccupied level (ev): 6.0789 6.7558 MAX_NGM: 257 2096 BG1 1. 0. 0. BG2 0. 1. 0. BG3 0. 0. 1. KS energy: 1 -5.8356033220326715 KS energy: 2 -1.6935558290694306 KS energy: 3 -1.6935558290694286 KS energy: 4 -1.6935489410967548 KS energy: 5 -1.693548941096752 KS energy: 6 -1.6935489410967537 KS energy: 7 -1.6935357123402044 KS energy: 8 3.2044284987117218 KS energy: 9 3.2044284987117164 KS energy: 10 3.2044284987117204 KS energy: 11 3.2044411658343046 KS energy: 12 3.2044411658343073 KS energy: 13 3.2044411658343046 KS energy: 14 6.078888770939703 KS energy: 15 6.078888770939716 KS energy: 16 6.078888770939716 KS energy: 17 6.755825924332917 KS energy: 18 6.755825924332914 KS energy: 19 6.755828472912578 KS energy: 20 6.755828472912574 KS energy: 21 6.755828472912568 KS energy: 22 6.7558347917461745 KS energy: 23 8.643435545841141 KS energy: 24 8.643435545841163 KS energy: 25 8.643435545841164 KS energy: 26 9.357414965881647 KS energy: 27 13.771672441221629 KS energy: 28 13.98535828161839 KS energy: 29 13.985358281618696 KS energy: 30 16.10896393535077 KS energy: 31 16.108963940160056 KS energy: 32 16.1090118777345 Routine energies_xc : 1 -10.44850385724432 Routine energies_xc : 2 -10.7978145091816 Routine energies_xc : 3 -10.797814508327225 Routine energies_xc : 4 -10.797813202735759 Routine energies_xc : 5 -10.797813203772943 Routine energies_xc : 6 -10.79781319856813 Routine energies_xc : 7 -10.797809440063968 Routine energies_xc : 8 -10.566367456762904 Routine energies_xc : 9 -10.566367462660569 Routine energies_xc : 10 -10.566367456545704 Routine energies_xc : 11 -10.566345478009856 Routine energies_xc : 12 -10.566345479947683 Routine energies_xc : 13 -10.566345479801747 Routine energies_xc : 14 -11.24626496686803 Routine energies_xc : 15 -11.246264968642874 Routine energies_xc : 16 -11.246264968020183 Routine energies_xc : 17 -9.111130764831543 Routine energies_xc : 18 -9.11113076519486 Routine energies_xc : 19 -9.111128308372855 Routine energies_xc : 20 -9.111128308312988 Routine energies_xc : 21 -9.111128309149066 Routine energies_xc : 22 -9.111122187458214 Routine energies_xc : 23 -10.049130233469361 Routine energies_xc : 24 -10.049130232376065 Routine energies_xc : 25 -10.049130232987487 Routine energies_xc : 26 -10.838011907482208 Routine energies_xc : 27 -8.086536671857779 Routine energies_xc : 28 -10.06350145738799 Routine energies_xc : 29 -10.063501459121285 Routine energies_xc : 30 -10.549616226735079 Routine energies_xc : 31 -10.549616194856629 Routine energies_xc : 32 -10.549555740044946 Routine energies_h : 1 3.235720382037882 Routine energies_h : 2 4.186704075955013 Routine energies_h : 3 4.18670407319588 Routine energies_h : 4 4.186706320825397 Routine energies_h : 5 4.186706322786992 Routine energies_h : 6 4.186706312702618 Routine energies_h : 7 4.1867085366084895 Routine energies_h : 8 3.491464472844262 Routine energies_h : 9 3.4914644877893473 Routine energies_h : 10 3.4914644723243833 Routine energies_h : 11 3.4914484144041618 Routine energies_h : 12 3.491448419285038 Routine energies_h : 13 3.4914484189288824 Routine energies_h : 14 5.263374843475083 Routine energies_h : 15 5.263374847259217 Routine energies_h : 16 5.26337484888803 Routine energies_h : 17 -0.17655865048358635 Routine energies_h : 18 -0.1765586496329225 Routine energies_h : 19 -0.17656109155127972 Routine energies_h : 20 -0.1765610921393172 Routine energies_h : 21 -0.1765610896590573 Routine energies_h : 22 -0.17656755742229077 Routine energies_h : 23 2.2113987104484614 Routine energies_h : 24 2.2113987073613273 Routine energies_h : 25 2.211398709287317 Routine energies_h : 26 4.9504082856646985 Routine energies_h : 27 -2.5210012342390145 Routine energies_h : 28 2.0860140358629624 Routine energies_h : 29 2.086014040231119 Routine energies_h : 30 3.7752618740087365 Routine energies_h : 31 3.7752618049992956 Routine energies_h : 32 3.775229684682949 stop_clock: clock # 12 for h_psi not running Transform to real wfcs MATRIX BIG1 NRS 25 25 25 NRXS 25 25 25 Calculate grid MATRIX BIG2 MATRIX IIW 1 MATRIX JJW 1 Calculate US Out of matrix_wannier_gamma_big LOCALIZING WANNIER FUNCTIONS: 24.81538497893445 Spread 174.05691050008613 24.81538497893445 32 16 Spread 268.99207233149474 174.05691050008613 32 16 Spread 295.2878829540973 268.99207233149474 32 16 Spread 295.7508574649272 295.2878829540973 32 16 Spread 295.75284395478855 295.7508574649272 32 16 Spread 295.7528496113602 295.75284395478855 32 16 Spread 295.7528496254997 295.7528496113602 32 16 Spread 295.75284962552126 295.7528496254997 32 16 Center Wannier: 8.977495767232838 6.4124994284654475 6.4124994284654475 Center Wannier: 6.412499429907659 6.4124994311053864 6.4124994311053864 Center Wannier: 1.2824965413775125 1.282496535806233 1.282496535806233 Center Wannier: 8.977503464016207 1.2824965390045142 1.2824965390045142 Center Wannier: 3.8475005692369324 6.412499429416136 6.412499429416136 Center Wannier: 1.2825042253244352 3.8475005704944425 3.8475005704944425 Center Wannier: 6.4124994298070925 8.977495771775075 8.977495771775075 Center Wannier: 8.97750346252367 8.97750346250972 8.97750346250972 Center Wannier: 6.412499426601353 3.8475005699364444 3.8475005699364444 Center Wannier: 1.2825042312349062 6.41249943605621 6.41249943605621 Center Wannier: 8.977495775296301 3.8475005697118165 3.8475005697118165 Center Wannier: 3.84750056980773 1.2825042305117622 1.2825042305117622 Center Wannier: 3.847500569944101 8.977495767979606 8.977495767979606 Center Wannier: 6.412499434256051 1.2825042290336968 1.2825042290336968 Center Wannier: 1.2824965381366529 8.977503465128347 8.977503465128347 Center Wannier: 3.8475005673763114 3.847500568373926 3.847500568373926 USE RESTART: 1 Call initialize_fft_custom ATT1 ATT2 ATT1.0 ATT1.1 ATT1.2 ATT1.3 ATT1.1.1 ATT1.1.2 ATT1.1.3 ATT1.1.4 ATT1.1.5 ATT1.1.6 ATT1.3.1 ATT1.5 ATT1.6 Planes per process (custom) : nr3t = 15 npp = 8 ncplane = 225 Proc/ planes cols G 1 8 61 513 2 7 60 508 tot 15 121 1021 ATT3 ATT4 Number of projected orthonormalized plane waves: 81 FK state: 1 1800 257 81 FK GS 81 FK state: 2 1800 257 81 FK GS 81 FK state: 3 1800 257 81 FK GS 81 FK state: 4 1800 257 81 FK GS 79 FK state: 5 1800 257 81 FK GS 66 FK state: 6 1800 257 81 FK GS 44 FK state: 7 1800 257 81 FK GS 35 FK state: 8 1800 257 81 FK GS 10 FK state: 9 1800 257 81 FK GS 16 FK state: 10 1800 257 81 FK GS 16 FK state: 11 1800 257 81 FK GS 11 FK state: 12 1800 257 81 FK GS 12 FK state: 13 1800 257 81 FK GS 16 FK state: 14 1800 257 81 FK GS 8 FK state: 15 1800 257 81 FK GS 5 FK state: 16 1800 257 81 FK GS 4 Calculate FK matrix ATT1 565 ATT2 565 ATT3 565 ATT4 565 ATT5 565 POLARIZABILITY eigen: 1 4.598927035682637 POLARIZABILITY eigen: 2 4.5995982107520526 POLARIZABILITY eigen: 3 4.695003658671135 POLARIZABILITY eigen: 4 4.885952814853772 POLARIZABILITY eigen: 5 4.8879374225240095 POLARIZABILITY eigen: 6 5.193870019099938 POLARIZABILITY eigen: 7 5.195567217701443 POLARIZABILITY eigen: 8 5.197019276691524 POLARIZABILITY eigen: 9 5.197815418288458 POLARIZABILITY eigen: 10 5.19830921851353 POLARIZABILITY eigen: 11 5.19853502166394 POLARIZABILITY eigen: 12 5.704967980995052 POLARIZABILITY eigen: 13 5.728988746177183 POLARIZABILITY eigen: 14 5.730544029796606 POLARIZABILITY eigen: 15 5.731558061004314 POLARIZABILITY eigen: 16 5.731945167889938 POLARIZABILITY eigen: 17 5.733304791856477 POLARIZABILITY eigen: 18 5.733497081573247 POLARIZABILITY eigen: 19 5.8281381582586285 POLARIZABILITY eigen: 20 5.833952059197756 POLARIZABILITY eigen: 21 5.83608324746853 POLARIZABILITY eigen: 22 5.838728798384911 POLARIZABILITY eigen: 23 5.839088597167535 POLARIZABILITY eigen: 24 5.840478509887464 POLARIZABILITY eigen: 25 5.960888163310795 POLARIZABILITY eigen: 26 5.9638169689781115 POLARIZABILITY eigen: 27 5.966403691268347 POLARIZABILITY eigen: 28 5.967610906968966 POLARIZABILITY eigen: 29 5.9697791238653615 POLARIZABILITY eigen: 30 5.971153906734182 POLARIZABILITY eigen: 31 6.147793675046685 POLARIZABILITY eigen: 32 6.150136384911021 POLARIZABILITY eigen: 33 6.152092069233019 POLARIZABILITY eigen: 34 6.292902961472278 POLARIZABILITY eigen: 35 6.295148768242601 POLARIZABILITY eigen: 36 6.29867316363637 POLARIZABILITY eigen: 37 6.854196987525375 POLARIZABILITY eigen: 38 6.858636651757742 POLARIZABILITY eigen: 39 6.86000219635342 POLARIZABILITY eigen: 40 6.8634599774065705 POLARIZABILITY eigen: 41 6.863776449269174 POLARIZABILITY eigen: 42 6.865821367175406 POLARIZABILITY eigen: 43 7.05144470537306 POLARIZABILITY eigen: 44 7.0532768118136255 POLARIZABILITY eigen: 45 7.0545629421216836 POLARIZABILITY eigen: 46 7.3765273822594075 POLARIZABILITY eigen: 47 7.382008798329148 POLARIZABILITY eigen: 48 7.384318267840873 POLARIZABILITY eigen: 49 8.561905310019913 POLARIZABILITY eigen: 50 8.564197662580266 POLARIZABILITY eigen: 51 8.567194511905935 POLARIZABILITY eigen: 52 8.567978829675294 POLARIZABILITY eigen: 53 8.57240085403517 POLARIZABILITY eigen: 54 8.574531775035148 POLARIZABILITY eigen: 55 9.026151706664617 POLARIZABILITY eigen: 56 9.028839718776045 POLARIZABILITY eigen: 57 9.5778551618052 POLARIZABILITY eigen: 58 9.582093542077512 POLARIZABILITY eigen: 59 9.586132456993226 POLARIZABILITY eigen: 60 9.586734641336037 POLARIZABILITY eigen: 61 9.588359345639429 POLARIZABILITY eigen: 62 9.589299615917863 POLARIZABILITY eigen: 63 9.781240236356705 POLARIZABILITY eigen: 64 9.78533200697731 POLARIZABILITY eigen: 65 9.786378540637827 POLARIZABILITY eigen: 66 9.787323976214893 POLARIZABILITY eigen: 67 9.78997763821889 POLARIZABILITY eigen: 68 9.79191457291357 POLARIZABILITY eigen: 69 9.901639518511129 POLARIZABILITY eigen: 70 9.902111460633332 POLARIZABILITY eigen: 71 9.905898379860695 POLARIZABILITY eigen: 72 9.907872476816394 POLARIZABILITY eigen: 73 9.908609580618734 POLARIZABILITY eigen: 74 9.90919915675229 POLARIZABILITY eigen: 75 10.97112698757299 POLARIZABILITY eigen: 76 10.97299005675417 POLARIZABILITY eigen: 77 10.97532263356922 POLARIZABILITY eigen: 78 11.338482846124371 POLARIZABILITY eigen: 79 11.340983036589499 POLARIZABILITY eigen: 80 11.34375021314846 POLARIZABILITY eigen: 81 11.344702626817377 POLARIZABILITY eigen: 82 11.345362018730857 POLARIZABILITY eigen: 83 11.346897774151522 POLARIZABILITY eigen: 84 11.417646619666385 POLARIZABILITY eigen: 85 11.422071247011395 POLARIZABILITY eigen: 86 11.424269340134522 POLARIZABILITY eigen: 87 11.425284132482975 POLARIZABILITY eigen: 88 11.427148625171654 POLARIZABILITY eigen: 89 11.428748455860376 POLARIZABILITY eigen: 90 11.55848085161836 POLARIZABILITY eigen: 91 11.56406907723224 POLARIZABILITY eigen: 92 11.565444981476354 POLARIZABILITY eigen: 93 12.74207432267292 POLARIZABILITY eigen: 94 12.743316248715523 POLARIZABILITY eigen: 95 12.746483157800068 POLARIZABILITY eigen: 96 12.749832543115009 POLARIZABILITY eigen: 97 12.75092000987885 POLARIZABILITY eigen: 98 12.752438073134908 POLARIZABILITY eigen: 99 14.075608511079277 POLARIZABILITY eigen: 100 14.700259962320565 NGM MAX: 257 2096 Routine wannier_uterms : start NGM MAX: 257 2096 uterms iiw 1 uterms jjw 1 USE RESTART: 1 LANCZOS RESTART:0 Routine pola_basis_lanczos ATT1 ATT2 ATT1.0 ATT1.1 ATT1.2 ATT1.3 ATT1.1.1 ATT1.1.2 ATT1.1.3 ATT1.1.4 ATT1.1.5 ATT1.1.6 ATT1.3.1 ATT1.5 ATT1.6 Planes per process (custom) : nr3t = 15 npp = 8 ncplane = 225 Proc/ planes cols G 1 8 61 513 2 7 60 508 tot 15 121 1021 ATT3 ATT4 pola_basis update merge-split 1 1 pola_basis update merge-split 2 1 pola_basis update merge-split 3 3 pola_basis update merge-split 4 3 pola_basis update merge-split 5 5 pola_basis update merge-split 6 5 pola_basis update merge-split 7 7 pola_basis update merge-split 8 7 pola_basis update merge-split 9 9 pola_basis update merge-split 10 9 pola_basis update merge-split 11 11 pola_basis update merge-split 12 11 pola_basis update merge-split 13 13 pola_basis update merge-split 14 13 pola_basis update merge-split 15 15 pola_basis update merge-split 16 15 USE RESTART: 1 LANCZOS_RESTART:1 EIGEN: 1 4.1760230431089274E-53 EIGEN: 101 486.6384417643854 orthonormalize_two_manifolds: basis dimension: 43 EIGEN: 1 -6.529409536497316E-55 EIGEN: 101 497.4334737618588 orthonormalize_two_manifolds: basis dimension: 62 EIGEN: 1 -4.459507139811527E-59 EIGEN: 101 489.64342563001173 orthonormalize_two_manifolds: basis dimension: 80 EIGEN: 1 -1.6947984362944375E-53 EIGEN: 101 479.03580884134254 orthonormalize_two_manifolds: basis dimension: 99 EIGEN: 1 3.421734181794452E-60 EIGEN: 101 476.2206199521778 orthonormalize_two_manifolds: basis dimension: 116 EIGEN: 1 1.0148165707690771E-56 EIGEN: 101 463.09325503989703 orthonormalize_two_manifolds: basis dimension: 133 EIGEN: 1 -9.627077191019179E-58 EIGEN: 101 425.95081139271423 orthonormalize_two_manifolds: basis dimension: 146 EIGEN: 1 3.178417267694947E-58 EIGEN: 101 449.49817695514616 orthonormalize_two_manifolds: basis dimension: 161 EIGEN: 1 8.130744265311063E-56 EIGEN: 101 427.7989453084153 orthonormalize_two_manifolds: basis dimension: 176 EIGEN: 1 3.94686406344037E-56 EIGEN: 101 413.04448920390826 orthonormalize_two_manifolds: basis dimension: 188 EIGEN: 1 -6.561279844676379E-56 EIGEN: 101 422.4578537606161 orthonormalize_two_manifolds: basis dimension: 203 EIGEN: 1 2.0670265669316944E-53 EIGEN: 101 420.7951830838149 orthonormalize_two_manifolds: basis dimension: 217 EIGEN: 1 -1.6344036529359043E-55 EIGEN: 101 360.40843455499913 orthonormalize_two_manifolds: basis dimension: 228 EIGEN: 1 3.2575472392282437E-55 EIGEN: 101 348.06405157703165 orthonormalize_two_manifolds: basis dimension: 238 EIGEN: 1 8.041799587555183E-53 EIGEN: 101 358.04357300032245 orthonormalize_two_manifolds: basis dimension: 247 lanczos_state: 1 1 lanczos_state: 1 1 USE RESTART: 1 LANCZOS_RESTART:2 Routine self_basis_lanczos ATT1 ATT2 ATT1.0 ATT1.1 ATT1.2 ATT1.3 ATT1.1.1 ATT1.1.2 ATT1.1.3 ATT1.1.4 ATT1.1.5 ATT1.1.6 ATT1.3.1 ATT1.5 ATT1.6 Planes per process (custom) : nr3t = 15 npp = 8 ncplane = 225 Proc/ planes cols G 1 8 61 513 2 7 60 508 tot 15 121 1021 ATT3 ATT4 do merge split 1 1 do merge split 2 1 do merge split 3 3 do merge split 4 3 do merge split 5 5 do merge split 6 5 do merge split 7 7 do merge split 8 7 do merge split 9 9 do merge split 10 9 do merge split 11 11 do merge split 12 11 do merge split 13 13 do merge split 14 13 do merge split 15 15 do merge split 16 15 do merge split 17 17 do merge split 18 17 do merge split 19 19 do merge split 20 19 do merge split 21 21 do merge split 22 21 do merge split 23 23 do merge split 24 23 do merge split 25 25 do merge split 26 25 do merge split 27 27 do merge split 28 27 do merge split 29 29 do merge split 30 29 do merge split 31 31 do merge split 32 31 USE RESTART: 1 LANCZOS_RESTART:3 EIGEN: 1 1.9601764656701396E-12 EIGEN: 101 0.0009083523836608671 orthonormalize_two_manifolds: basis dimension: 115 EIGEN: 1 1.3108293524070122E-12 EIGEN: 101 0.00048765439888847457 orthonormalize_two_manifolds: basis dimension: 128 EIGEN: 1 1.0829590662010292E-11 EIGEN: 101 0.0005178965599654347 orthonormalize_two_manifolds: basis dimension: 139 EIGEN: 1 5.681297602950374E-12 EIGEN: 101 0.0004764615579743083 orthonormalize_two_manifolds: basis dimension: 149 EIGEN: 1 1.2352048861888178E-12 EIGEN: 101 0.0003575025162049515 orthonormalize_two_manifolds: basis dimension: 158 EIGEN: 1 1.5018596453406526E-11 EIGEN: 101 0.00040999419770178626 orthonormalize_two_manifolds: basis dimension: 167 EIGEN: 1 4.3227513667577976E-11 EIGEN: 101 0.00048706090066602585 orthonormalize_two_manifolds: basis dimension: 181 EIGEN: 1 1.4064309111433243E-11 EIGEN: 101 0.00023618003462611497 orthonormalize_two_manifolds: basis dimension: 192 EIGEN: 1 3.460131501385882E-11 EIGEN: 101 0.00032951347626564305 orthonormalize_two_manifolds: basis dimension: 202 EIGEN: 1 8.560895134782505E-13 EIGEN: 101 0.0002538424368126868 orthonormalize_two_manifolds: basis dimension: 212 EIGEN: 1 1.2013888662346402E-12 EIGEN: 101 0.00025037287757776123 orthonormalize_two_manifolds: basis dimension: 220 EIGEN: 1 1.2688292821347168E-13 EIGEN: 101 0.00028773512574212516 orthonormalize_two_manifolds: basis dimension: 227 EIGEN: 1 3.639561379607801E-11 EIGEN: 101 0.00016519208643878466 orthonormalize_two_manifolds: basis dimension: 237 EIGEN: 1 1.4413061705526092E-11 EIGEN: 101 0.00013718285022918563 orthonormalize_two_manifolds: basis dimension: 246 EIGEN: 1 1.7014489357100586E-11 EIGEN: 101 0.000128487290753381 orthonormalize_two_manifolds: basis dimension: 254 EIGEN: 1 2.2323469285271722E-11 EIGEN: 101 0.000344942008911294 orthonormalize_two_manifolds: basis dimension: 264 EIGEN: 1 2.0277794921930836E-11 EIGEN: 101 0.0003042124749004351 orthonormalize_two_manifolds: basis dimension: 273 EIGEN: 1 2.2682199720222733E-11 EIGEN: 101 0.0002999251212921174 orthonormalize_two_manifolds: basis dimension: 280 EIGEN: 1 2.550324435611147E-11 EIGEN: 101 0.00027306348251554703 orthonormalize_two_manifolds: basis dimension: 287 EIGEN: 1 2.7730399386156934E-11 EIGEN: 101 0.00018514414120643195 orthonormalize_two_manifolds: basis dimension: 294 EIGEN: 1 9.3646351898692E-12 EIGEN: 101 0.00027262504722785647 orthonormalize_two_manifolds: basis dimension: 300 EIGEN: 1 1.694636620166525E-11 EIGEN: 101 0.0000485264834234616 orthonormalize_two_manifolds: basis dimension: 307 EIGEN: 1 2.172264404350237E-11 EIGEN: 101 0.000040478948394456285 orthonormalize_two_manifolds: basis dimension: 314 EIGEN: 1 2.3221610739910574E-11 EIGEN: 101 0.00003477459078842925 orthonormalize_two_manifolds: basis dimension: 321 EIGEN: 1 2.9707618831690874E-11 EIGEN: 101 0.00005847758696829841 orthonormalize_two_manifolds: basis dimension: 326 EIGEN: 1 1.1080269382136433E-11 EIGEN: 101 0.00010782001706659717 orthonormalize_two_manifolds: basis dimension: 327 EIGEN: 1 3.814483200230681E-11 EIGEN: 101 0.0001400692027009194 orthonormalize_two_manifolds: basis dimension: 340 EIGEN: 1 4.144455547036106E-11 EIGEN: 101 0.00018209418407802091 orthonormalize_two_manifolds: basis dimension: 351 EIGEN: 1 4.0801469468458804E-11 EIGEN: 101 0.0000429608136264815 orthonormalize_two_manifolds: basis dimension: 364 EIGEN: 1 9.051924107753462E-12 EIGEN: 101 0.0000454516772814007 orthonormalize_two_manifolds: basis dimension: 374 EIGEN: 1 9.203256437334678E-13 EIGEN: 101 0.000034199177563164736 orthonormalize_two_manifolds: basis dimension: 386 lanczos_state: 1 1 lanczos_state: 1 1 Total number of s vectors: 386 USE RESTART: 4 LANCZOS_RESTART /=3 Routine calculate_wing ATT0.1 ATT0.2 ATT1 ATT2 ATT3 ATT4 Exchange energy 1 1 -1.230314563392938 Exchange energy 2 1 -1.1454168546714825 Exchange energy 3 1 -1.1454168549498094 Exchange energy 4 1 -1.1454169770688887 Exchange energy 5 1 -1.1454169781119585 Exchange energy 6 1 -1.1454169766754199 Exchange energy 7 1 -1.1454173993994863 Exchange energy 8 1 -1.0039892559925037 Exchange energy 9 1 -1.0039892569349038 Exchange energy 10 1 -1.0039892562855113 Exchange energy 11 1 -1.0039875074298426 Exchange energy 12 1 -1.003987508246912 Exchange energy 13 1 -1.003987508503201 Exchange energy 14 1 -1.0394662665704306 Exchange energy 15 1 -1.0394662666545023 Exchange energy 16 1 -1.0394662661566514 Exchange energy 17 1 -0.3009754440684699 Exchange energy 18 1 -0.3009754444220082 Exchange energy 19 1 -0.30097550057912004 Exchange energy 20 1 -0.30097550068875933 Exchange energy 21 1 -0.3009755004531663 Exchange energy 22 1 -0.30097558168614463 Exchange energy 23 1 -0.36468330892190837 Exchange energy 24 1 -0.36468330864679355 Exchange energy 25 1 -0.3646833087090482 Exchange energy 26 1 -0.36917280612657877 Exchange energy 27 1 -0.16429425318219007 Exchange energy 28 1 -0.29819299954311584 Exchange energy 29 1 -0.29819299973824004 Exchange energy 30 1 -0.2830427013086756 Exchange energy 31 1 -0.283042698954885 Exchange energy 32 1 -0.2830407969110809 USE RESTART: 5 LANCZOS_RESTART /=3 USE RESTART: 6 LANCZOS_RESTART /=3 PW4GWW COMPLETED