-------------------------------------------------------------------------------- ******************** Iteration 1 ******************** -------------------------------------------------------------------------------- ********------ parameter change ------*********** use_tetra = False ********------ parameter change ------*********** LowerBound = -30.0 ********------ parameter change ------*********** DoubleCounting = impurity ********------ parameter change ------*********** DCs = fixn ********------ parameter change ------*********** cut_ab = [-1000.0, 1000.0] ********------ parameter change ------*********** iparams0 = {'lorentz': [1, '#Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'StartLambda': [-20.0, '#Where to start looking for zero to determin lambda0'], 'Th': [0.5, '#Parameter to improve the high frequency self-energy'], 'SearchLorentz': [2.5, '#How far from zero to search fro Lorentz'], 'nc': [[0, 1, 2], '#Impurity occupancies'], 'FirstLorentz': [0, '#First pseudoparticle which could be augmented with lorentz'], 'dLambda': [0.10000000000000001, '#Step in searching for the lambda'], 'nf0': [0.90000000000000002, '#Double counting parameter'], 'max_diff': [0.001, '#Maximum difference between steps'], 'Ncentral': [[1], '#Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '#Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '#Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10, -4.0], [4.0, 10.0]], '#Parameter to improve the high frequency self-energy'], 'EndLambda': [1.0, '#Where to stop searching for the lambda0'], 'LorentzMaxRatio': [1.0, '#How far from zero to search for Lorentz'], 'Q': [10.0, '#A parameter to determin lambda0'], 'U': [5.0, '#Coulomb repulsion (F0)'], 'T': [0.00085999999999999998, '#Temperature'], 'alpha': [0.5, '#Mixing for bath spectral function'], 'exe': ['oca', '#Name of the executable'], 'CmpDiff': [-1, '#When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'followPeak': [-1, '#A mode to determin lambda0'], 'max_steps': [30, '#Maximum number of impurity steps'], 'Gh': [0.5, '#Parameter to improve the high frequency self-energy']} ********------ parameter change ------*********** fh_info = ********------ parameter change ------*********** Niter = 10 ********------ parameter change ------*********** finish = 1 ********------ parameter change ------*********** gammag = [0.01, 0.01] ********------ parameter change ------*********** base = DMFTbase ********------ parameter change ------*********** max_metropolis_steps = 50000 ********------ parameter change ------*********** gamma = [0.01, 0.01] reading lmtart data -------------------------------------------------------------------------------- INIT: Constructor Reading ./ksum/ham.dat Reading ./ksum/olp.dat mu from scs file is 7.81229352534 Dimensions: Size of the Ham matrix : 142 Number of irreducible k-points : 63 Number of spins : 2 Maximum angular momentum in base: 3 Number of orbits (norb) : 71 Number of orbits (norbs) : 2 project name found : ./ksum/ceirin5 Chemical potential is : 7.812294 -------------------------------------------------------------------------------- READ_IDX: Dimensions Reading ./ksum/idx.dat Number of atoms in unit cel : 8 Number of different atoms : 5 Large dimension lndim : 162 Mmaximum L(isort=0): base=3, psi_k=3 and potential=0 Nuclear charge: total=58.000000, valence=4.000000, semicore=0.000000, core=54.000000 Mmaximum L(isort=1): base=3, psi_k=3 and potential=0 Nuclear charge: total=77.000000, valence=9.000000, semicore=20.000000, core=48.000000 Mmaximum L(isort=2): base=2, psi_k=2 and potential=0 Nuclear charge: total=49.000000, valence=13.000000, semicore=0.000000, core=36.000000 Mmaximum L(isort=3): base=2, psi_k=2 and potential=0 Nuclear charge: total=49.000000, valence=13.000000, semicore=0.000000, core=36.000000 Mmaximum L(isort=4): base=1, psi_k=1 and potential=0 Nuclear charge: total=0.000000, valence=0.000000, semicore=0.000000, core=0.000000 -------------------------------------------------------------------------------- READ_HAM: Hamiltonian and Overlap Reading hamf from ./ksum/ham.dat Assuming Hamiltonian is in Rydberg->Changing to electron volts Reading olap from ./ksum/olp.dat -------------------------------------------------------------------------------- READ_BZ: Brillouin zone information Reading ./ksum/bz.dat Number of k-points : 63 Total # k-points : 405 Number of tetrahedra : 1134 Total tetrahedral mass : 2430 Divisions along axis 1 : 9 Divisions along axis 2 : 9 Divisions along axis 3 : 5 Number of orbitals: : 71 Dimension of Hamiltonian: 142 Lattice constant : 8.832800 Unit cell volume : 1.604910 -------------------------------------------------------------------------------- INI_GRP: Group operationsReading grp file from ./ksum/grp.dat Reading Wigner matrices from file ./ksum/wig.dat Reduced number of group operations (wig,out)=(48,8) Number of group operations : 8 Number of atoms in unit cell (wig,out) : (8,8) Number of angular momenta (wig,out) : (4,3) * Adding rotation from (l,m,s) base to relativistic (l,j,mj) base -------------------------------------------------------------------------------- CMP_TRANSFORMATION: Computes DMFT base Fort-get_overlap: Minimization for overlap coefficients gives the following results l=0 sort=1 spin=1 h= 1.3770 j= 9.9551 difference: 0.0032 minimized : 1.8962 13.7086 13.7086 99.1035 original : 1.9520 13.7008 13.7008 99.1045 l=0 sort=1 spin=2 h= 1.3770 j= 9.9551 difference: 0.0032 minimized : 1.8962 13.7086 13.7086 99.1035 original : 1.9520 13.7008 13.7008 99.1045 l=0 sort=2 spin=1 h= 1.4394 j= 9.1391 difference: 0.0051 minimized : 2.0718 13.1545 13.1545 83.5228 original : 2.1414 13.1435 13.1435 83.5245 l=0 sort=2 spin=2 h= 1.4394 j= 9.1391 difference: 0.0051 minimized : 2.0718 13.1545 13.1545 83.5228 original : 2.1414 13.1435 13.1435 83.5245 l=0 sort=3 spin=1 h= 1.9655 j= 11.1446 difference: 0.0909 minimized : 3.8634 21.9052 21.9052 124.2019 original : 4.1557 21.8536 21.8536 124.2110 l=0 sort=3 spin=2 h= 1.9655 j= 11.1446 difference: 0.0909 minimized : 3.8634 21.9052 21.9052 124.2019 original : 4.1557 21.8536 21.8536 124.2110 l=0 sort=4 spin=1 h= 1.6162 j= 9.6204 difference: 0.0163 minimized : 2.6121 15.5486 15.5486 92.5528 original : 2.7363 15.5277 15.5277 92.5563 l=0 sort=4 spin=2 h= 1.6162 j= 9.6204 difference: 0.0163 minimized : 2.6121 15.5486 15.5486 92.5528 original : 2.7363 15.5277 15.5277 92.5563 l=0 sort=5 spin=1 h= 1.5320 j= 9.3821 difference: 0.0132 minimized : 2.3469 14.3732 14.3732 88.0244 original : 2.4589 14.3549 14.3549 88.0274 l=0 sort=5 spin=2 h= 1.5320 j= 9.3821 difference: 0.0132 minimized : 2.3469 14.3732 14.3732 88.0244 original : 2.4589 14.3549 14.3549 88.0274 l=1 sort=1 spin=1 h= 3.0368 j= 2.6216 difference: 0.2194 minimized : 9.2223 7.9612 7.9612 6.8725 original : 9.4223 7.7295 7.7295 7.1409 l=1 sort=1 spin=2 h= 3.0368 j= 2.6216 difference: 0.2194 minimized : 9.2223 7.9612 7.9612 6.8725 original : 9.4223 7.7295 7.7295 7.1409 l=1 sort=2 spin=1 h= 2.5711 j= 2.3691 difference: 0.0381 minimized : 6.6104 6.0911 6.0911 5.6126 original : 6.7000 5.9938 5.9938 5.7182 l=1 sort=2 spin=2 h= 2.5711 j= 2.3691 difference: 0.0381 minimized : 6.6104 6.0911 6.0911 5.6126 original : 6.7000 5.9938 5.9938 5.7182 l=1 sort=3 spin=1 h= 3.7259 j= 2.6487 difference: 0.4250 minimized : 13.8823 9.8689 9.8689 7.0157 original : 14.1012 9.5610 9.5610 7.4488 l=1 sort=3 spin=2 h= 3.7259 j= 2.6487 difference: 0.4250 minimized : 13.8823 9.8689 9.8689 7.0157 original : 14.1012 9.5610 9.5610 7.4488 l=1 sort=4 spin=1 h= 2.9568 j= 2.4195 difference: 0.1202 minimized : 8.7429 7.1542 7.1542 5.8542 original : 8.8819 6.9843 6.9843 6.0618 l=1 sort=4 spin=2 h= 2.9568 j= 2.4195 difference: 0.1202 minimized : 8.7429 7.1542 7.1542 5.8542 original : 8.8819 6.9843 6.9843 6.0618 l=2 sort=1 spin=1 h= 6.1775 j= 1.1206 difference: 0.5452 minimized : 38.1616 6.9227 6.9227 1.2558 original : 38.1851 6.7930 6.7930 1.9707 l=2 sort=1 spin=2 h= 6.1775 j= 1.1206 difference: 0.5452 minimized : 38.1616 6.9227 6.9227 1.2558 original : 38.1851 6.7930 6.7930 1.9707 l=2 sort=2 spin=1 h= 7.4773 j= 0.4284 difference: 1.4023 minimized : 55.9099 3.2031 3.2031 0.1835 original : 55.9138 3.1354 3.1354 1.3638 l=2 sort=2 spin=2 h= 7.4773 j= 0.4284 difference: 1.4023 minimized : 55.9099 3.2031 3.2031 0.1835 original : 55.9138 3.1354 3.1354 1.3638 l=2 sort=3 spin=1 h= 30.5848 j= 2.6429 difference: 1.3291 minimized : 935.4284 80.8329 80.8329 6.9850 original : 935.4370 80.7341 80.7341 8.1293 l=2 sort=3 spin=2 h= 30.5848 j= 2.6429 difference: 1.3291 minimized : 935.4284 80.8329 80.8329 6.9850 original : 935.4370 80.7341 80.7341 8.1293 l=2 sort=4 spin=1 h= 16.8263 j= 1.1999 difference: 1.1771 minimized : 283.1238 20.1901 20.1901 1.4398 original : 283.1293 20.1131 20.1131 2.5192 l=2 sort=4 spin=2 h= 16.8263 j= 1.1999 difference: 1.1771 minimized : 283.1238 20.1901 20.1901 1.4398 original : 283.1293 20.1131 20.1131 2.5192 l=3 sort=1 spin=1 h= 33.4366 j= -2.7403 difference: 2.0251 minimized : 1118.0088 -91.6264 -91.6264 7.5092 original : 1118.0183 -91.5106 -91.5106 8.9228 l=3 sort=1 spin=2 h= 33.4366 j= -2.7403 difference: 2.0251 minimized : 1118.0088 -91.6264 -91.6264 7.5092 original : 1118.0183 -91.5106 -91.5106 8.9228 Fort-cmp_transform: Computes transformation Utk, which transforms to alomst orhogonal base Fort-cmp_transform: Additional local transformation is applied to get orthogonal DMFT impurity problem Due to overlap in interstitial region, this transformation is sometimes relatively far from unity dioloc: sort= 1: l=0: 1.12984245 l=1: 1.13120560 l=2: 1.03717808 l=3: 1.00146800 sort= 2: l=0: 1.13162676 l=1: 1.14422636 l=2: 1.01968116 l=3: 0.00000000 sort= 3: l=0: 1.11454275 l=1: 1.08367797 l=2: 1.00155019 l=3: 0.00000000 sort= 4: l=0: 1.12523593 l=1: 1.11672176 l=2: 1.00431063 l=3: 0.00000000 sort= 5: l=0: 1.13435624 l=1: 0.00000000 l=2: 0.00000000 l=3: 0.00000000 CMP_OLOCEF: The effective local overlap matrix | | diagonal off-diagonal | | 1 | 1.003271 0.001511| | 2 | 1.003271 0.001512| | 3 | 1.003747 0.001863| | 4 | 1.003747 0.001880| | 5 | 0.997813 0.001318| | 6 | 1.009680 0.001838| | 7 | 1.009680 0.001847| | 8 | 0.997813 0.001346| | 9 | 0.998520 0.000496| | 10 | 1.002190 0.000800| | 11 | 1.002190 0.000789| | 12 | 0.998520 0.000498| | 13 | 0.996063 0.000397| | 14 | 1.005891 0.000585| | 15 | 0.999111 0.000853| | 16 | 0.999111 0.000841| | 17 | 1.005891 0.000582| | 18 | 0.996063 0.000402| | 19 | 0.999876 0.000155| | 20 | 1.000207 0.000154| | 21 | 1.000037 0.000194| | 22 | 1.000037 0.000189| | 23 | 1.000207 0.000159| | 24 | 0.999876 0.000153| | 25 | 0.999817 0.000176| | 26 | 1.000170 0.000145| | 27 | 1.000174 0.000163| | 28 | 0.999999 0.000176| | 29 | 0.999999 0.000173| | 30 | 1.000174 0.000164| | 31 | 1.000170 0.000151| | 32 | 0.999817 0.000171| | 33 | 1.009877 0.003336| | 34 | 1.009877 0.003334| | 35 | 1.012771 0.004165| | 36 | 1.012771 0.004120| | 37 | 1.016413 0.003982| | 38 | 1.009129 0.004013| | 39 | 1.009129 0.003991| | 40 | 1.016413 0.003995| | 41 | 1.001846 0.001468| | 42 | 1.001510 0.001554| | 43 | 1.001510 0.001542| | 44 | 1.001846 0.001522| | 45 | 1.000459 0.001350| | 46 | 1.006009 0.001729| | 47 | 0.998568 0.001319| | 48 | 0.998568 0.001308| | 49 | 1.006009 0.001740| | 50 | 1.000459 0.001419| | 51 | 1.003212 0.001203| | 52 | 1.003212 0.001203| | 53 | 1.002782 0.001066| | 54 | 1.002782 0.001064| | 55 | 1.003454 0.000921| | 56 | 1.002110 0.000885| | 57 | 1.002110 0.000893| | 58 | 1.003454 0.000892| | 59 | 0.999964 0.000123| | 60 | 1.000093 0.000088| | 61 | 1.000093 0.000089| | 62 | 0.999964 0.000118| | 63 | 0.999877 0.000132| | 64 | 1.000223 0.000067| | 65 | 0.999984 0.000104| | 66 | 0.999984 0.000106| | 67 | 1.000223 0.000066| | 68 | 0.999877 0.000126| | 69 | 1.005837 0.002458| | 70 | 1.005837 0.002450| | 71 | 1.004776 0.002555| | 72 | 1.004776 0.002464| | 73 | 0.999969 0.001982| | 74 | 1.009583 0.002687| | 75 | 1.009583 0.002627| | 76 | 0.999969 0.001878| | 77 | 0.999992 0.000387| | 78 | 1.000298 0.000468| | 79 | 1.000298 0.000463| | 80 | 0.999992 0.000395| | 81 | 0.999841 0.000352| | 82 | 1.000448 0.000448| | 83 | 1.000147 0.000446| | 84 | 1.000147 0.000444| | 85 | 1.000448 0.000444| | 86 | 0.999841 0.000363| | 87 | 1.005837 0.002458| | 88 | 1.005837 0.002450| | 89 | 1.004776 0.002555| | 90 | 1.004776 0.002464| | 91 | 0.999969 0.001982| | 92 | 1.009583 0.002687| | 93 | 1.009583 0.002627| | 94 | 0.999969 0.001878| | 95 | 0.999992 0.000387| | 96 | 1.000298 0.000468| | 97 | 1.000298 0.000463| | 98 | 0.999992 0.000395| | 99 | 0.999841 0.000352| | 100 | 1.000448 0.000448| | 101 | 1.000147 0.000446| | 102 | 1.000147 0.000444| | 103 | 1.000448 0.000444| | 104 | 0.999841 0.000363| | 105 | 1.005837 0.002458| | 106 | 1.005837 0.002450| | 107 | 1.004776 0.002555| | 108 | 1.004776 0.002464| | 109 | 0.999969 0.001982| | 110 | 1.009583 0.002687| | 111 | 1.009583 0.002627| | 112 | 0.999969 0.001878| | 113 | 0.999992 0.000387| | 114 | 1.000298 0.000468| | 115 | 1.000298 0.000463| | 116 | 0.999992 0.000395| | 117 | 0.999841 0.000352| | 118 | 1.000448 0.000448| | 119 | 1.000147 0.000446| | 120 | 1.000147 0.000444| | 121 | 1.000448 0.000444| | 122 | 0.999841 0.000363| | 123 | 1.005837 0.002458| | 124 | 1.005837 0.002450| | 125 | 1.004776 0.002555| | 126 | 1.004776 0.002464| | 127 | 0.999969 0.001982| | 128 | 1.009583 0.002687| | 129 | 1.009583 0.002627| | 130 | 0.999969 0.001878| | 131 | 0.999992 0.000387| | 132 | 1.000298 0.000468| | 133 | 1.000298 0.000463| | 134 | 0.999992 0.000395| | 135 | 0.999841 0.000352| | 136 | 1.000448 0.000448| | 137 | 1.000147 0.000446| | 138 | 1.000147 0.000444| | 139 | 1.000448 0.000444| | 140 | 0.999841 0.000363| | 141 | 1.011439 0.003509| | 142 | 1.011439 0.003508| lmtart data read. start iteration iteration number 0 -------------------------------------------------------------------------------- READ_HAM: Hamiltonian and Overlap Reading hamf from ./ksum/ham.dat Assuming Hamiltonian is in Rydberg->Changing to electron volts Reading olap from ./ksum/olp.dat Computing eigenvalues for all frequencies (iom,om,E0,En)= 135 -0.100000 -7.896298 27.932589 (iom,om,E0,En)= 136 -0.088862 -7.896298 27.932587 (iom,om,E0,En)= 137 -0.078965 -7.896298 27.932584 (iom,om,E0,En)= 138 -0.070170 -7.896298 27.932580 Looking for the chemical potential. Starting from old_mu= 7.81229352534 7.81229352534 77.6604104199 (mu,dens)= 7.81229352534 -0.339589580145 7.91229352534 77.9512967128 (mu,dens)= 7.91229352534 -0.0487032871856 8.11229352534 78.3833211561 (mu,dens)= 8.11229352534 0.383321156085 (mu0,mu1), (dens0,dens1) 7.91229352534 8.11229352534 -0.0487032871856 0.383321156085 7.91229352534 77.9512967128 8.11229352534 78.3833211561 7.93484006776 77.9994811952 7.93508249943 77.9999422983 7.935112832 78.0000000214 7.93511282078 78.0 7.93511282078 78.0 New chemical potential found at 0.122819295437 -> Chemical potential becomes 7.93511282078 Eimp= [-1.8488704137193828, -1.5142401867651976] Computing gloc and DOS proc_limits= [[0, 60, 120, 180, 240, 300, 360], [1, 61, 121, 181, 241, 301, 361], [2, 62, 122, 182, 242, 302, 362], [3, 63, 123, 183, 243, 303, 363], [4, 64, 124, 184, 244, 304, 364], [5, 65, 125, 185, 245, 305, 365], [6, 66, 126, 186, 246, 306, 366], [7, 67, 127, 187, 247, 307, 367], [8, 68, 128, 188, 248, 308, 368], [9, 69, 129, 189, 249, 309, 369], [10, 70, 130, 190, 250, 310], [11, 71, 131, 191, 251, 311], [12, 72, 132, 192, 252, 312], [13, 73, 133, 193, 253, 313], [14, 74, 134, 194, 254, 314], [15, 75, 135, 195, 255, 315], [16, 76, 136, 196, 256, 316], [17, 77, 137, 197, 257, 317], [18, 78, 138, 198, 258, 318], [19, 79, 139, 199, 259, 319], [20, 80, 140, 200, 260, 320], [21, 81, 141, 201, 261, 321], [22, 82, 142, 202, 262, 322], [23, 83, 143, 203, 263, 323], [24, 84, 144, 204, 264, 324], [25, 85, 145, 205, 265, 325], [26, 86, 146, 206, 266, 326], [27, 87, 147, 207, 267, 327], [28, 88, 148, 208, 268, 328], [29, 89, 149, 209, 269, 329], [30, 90, 150, 210, 270, 330], [31, 91, 151, 211, 271, 331], [32, 92, 152, 212, 272, 332], [33, 93, 153, 213, 273, 333], [34, 94, 154, 214, 274, 334], [35, 95, 155, 215, 275, 335], [36, 96, 156, 216, 276, 336], [37, 97, 157, 217, 277, 337], [38, 98, 158, 218, 278, 338], [39, 99, 159, 219, 279, 339], [40, 100, 160, 220, 280, 340], [41, 101, 161, 221, 281, 341], [42, 102, 162, 222, 282, 342], [43, 103, 163, 223, 283, 343], [44, 104, 164, 224, 284, 344], [45, 105, 165, 225, 285, 345], [46, 106, 166, 226, 286, 346], [47, 107, 167, 227, 287, 347], [48, 108, 168, 228, 288, 348], [49, 109, 169, 229, 289, 349], [50, 110, 170, 230, 290, 350], [51, 111, 171, 231, 291, 351], [52, 112, 172, 232, 292, 352], [53, 113, 173, 233, 293, 353], [54, 114, 174, 234, 294, 354], [55, 115, 175, 235, 295, 355], [56, 116, 176, 236, 296, 356], [57, 117, 177, 237, 297, 357], [58, 118, 178, 238, 298, 358], [59, 119, 179, 239, 299, 359]] DOS= -2.3141933 7.02581657499 DOS= -0.5876418 2.73719137707 DOS= -0.0106081835514 2.60084208617 DOS= 0.00942668455118 3.77400789127 DOS= 0.5735659 3.92039770404 DOS= 2.2488767 8.20995992668 Running impurity solver -------------------------------------------------------------------------------- READ_HAM: Hamiltonian and Overlap Reading hamf from ./ksum/ham.dat Assuming Hamiltonian is in Rydberg->Changing to electron volts Reading olap from ./ksum/olp.dat Computing eigenvalues for all frequencies (iom,om,E0,En)= 135 -0.100000 -7.896298 27.932588 (iom,om,E0,En)= 136 -0.088862 -7.896298 27.932587 (iom,om,E0,En)= 137 -0.078965 -7.896298 27.932584 (iom,om,E0,En)= 138 -0.070170 -7.896298 27.932580 Looking for the chemical potential. Starting from old_mu= 7.93511282078 7.93511282078 78.0007299602 (mu,dens)= 7.93511282078 0.000729960155937 7.83511282078 77.7348195842 (mu,dens)= 7.83511282078 -0.265180415781 (mu0,mu1), (dens0,dens1) 7.93511282078 7.83511282078 0.000729960155937 -0.265180415781 7.93511282078 78.0007299602 7.83511282078 77.7348195842 7.93483830718 78.0002076112 7.93472928521 78.0000003052 7.93472912472 78.0000000001 7.93472912466 78.0 New chemical potential found at -0.000383696121284 -> Chemical potential becomes 7.93472912466 Eimp= [-1.848486770806824, -1.5138566606477744] Computing gloc and DOS proc_limits= [[0, 60, 120, 180, 240, 300, 360], [1, 61, 121, 181, 241, 301, 361], [2, 62, 122, 182, 242, 302, 362], [3, 63, 123, 183, 243, 303, 363], [4, 64, 124, 184, 244, 304, 364], [5, 65, 125, 185, 245, 305, 365], [6, 66, 126, 186, 246, 306, 366], [7, 67, 127, 187, 247, 307, 367], [8, 68, 128, 188, 248, 308, 368], [9, 69, 129, 189, 249, 309, 369], [10, 70, 130, 190, 250, 310], [11, 71, 131, 191, 251, 311], [12, 72, 132, 192, 252, 312], [13, 73, 133, 193, 253, 313], [14, 74, 134, 194, 254, 314], [15, 75, 135, 195, 255, 315], [16, 76, 136, 196, 256, 316], [17, 77, 137, 197, 257, 317], [18, 78, 138, 198, 258, 318], [19, 79, 139, 199, 259, 319], [20, 80, 140, 200, 260, 320], [21, 81, 141, 201, 261, 321], [22, 82, 142, 202, 262, 322], [23, 83, 143, 203, 263, 323], [24, 84, 144, 204, 264, 324], [25, 85, 145, 205, 265, 325], [26, 86, 146, 206, 266, 326], [27, 87, 147, 207, 267, 327], [28, 88, 148, 208, 268, 328], [29, 89, 149, 209, 269, 329], [30, 90, 150, 210, 270, 330], [31, 91, 151, 211, 271, 331], [32, 92, 152, 212, 272, 332], [33, 93, 153, 213, 273, 333], [34, 94, 154, 214, 274, 334], [35, 95, 155, 215, 275, 335], [36, 96, 156, 216, 276, 336], [37, 97, 157, 217, 277, 337], [38, 98, 158, 218, 278, 338], [39, 99, 159, 219, 279, 339], [40, 100, 160, 220, 280, 340], [41, 101, 161, 221, 281, 341], [42, 102, 162, 222, 282, 342], [43, 103, 163, 223, 283, 343], [44, 104, 164, 224, 284, 344], [45, 105, 165, 225, 285, 345], [46, 106, 166, 226, 286, 346], [47, 107, 167, 227, 287, 347], [48, 108, 168, 228, 288, 348], [49, 109, 169, 229, 289, 349], [50, 110, 170, 230, 290, 350], [51, 111, 171, 231, 291, 351], [52, 112, 172, 232, 292, 352], [53, 113, 173, 233, 293, 353], [54, 114, 174, 234, 294, 354], [55, 115, 175, 235, 295, 355], [56, 116, 176, 236, 296, 356], [57, 117, 177, 237, 297, 357], [58, 118, 178, 238, 298, 358], [59, 119, 179, 239, 299, 359]] DOS= -2.3141933 7.04589651034 DOS= -0.5876418 2.73819493453 DOS= -0.0106081835514 2.605528036 DOS= 0.00942668455118 3.8103262817 DOS= 0.5735659 3.91912624762 DOS= 2.2488767 8.11025963557 Running impurity solver -------------------------------------------------------------------------------- READ_HAM: Hamiltonian and Overlap Reading hamf from ./ksum/ham.dat Assuming Hamiltonian is in Rydberg->Changing to electron volts Reading olap from ./ksum/olp.dat Computing eigenvalues for all frequencies (iom,om,E0,En)= 135 -0.100000 -7.896298 27.932588 (iom,om,E0,En)= 136 -0.088862 -7.896298 27.932587 (iom,om,E0,En)= 137 -0.078965 -7.896298 27.932584 (iom,om,E0,En)= 138 -0.070170 -7.896298 27.932580 Looking for the chemical potential. Starting from old_mu= 7.93472912466 7.93472912466 78.0002674013 (mu,dens)= 7.93472912466 0.000267401315028 7.83472912466 77.7339218161 (mu,dens)= 7.83472912466 -0.266078183917 (mu0,mu1), (dens0,dens1) 7.93472912466 7.83472912466 0.000267401315028 -0.266078183917 7.93472912466 78.0002674013 7.83472912466 77.7339218161 7.93462872828 78.0000770514 7.93458810079 78.0000000405 7.93458807942 78.0 7.93458807942 78.0 7.93458807942 78.0 New chemical potential found at -0.000141045239706 -> Chemical potential becomes 7.93458807942 Eimp= [-1.848345727115879, -1.5137156278252588] Computing gloc and DOS proc_limits= [[0, 60, 120, 180, 240, 300, 360], [1, 61, 121, 181, 241, 301, 361], [2, 62, 122, 182, 242, 302, 362], [3, 63, 123, 183, 243, 303, 363], [4, 64, 124, 184, 244, 304, 364], [5, 65, 125, 185, 245, 305, 365], [6, 66, 126, 186, 246, 306, 366], [7, 67, 127, 187, 247, 307, 367], [8, 68, 128, 188, 248, 308, 368], [9, 69, 129, 189, 249, 309, 369], [10, 70, 130, 190, 250, 310], [11, 71, 131, 191, 251, 311], [12, 72, 132, 192, 252, 312], [13, 73, 133, 193, 253, 313], [14, 74, 134, 194, 254, 314], [15, 75, 135, 195, 255, 315], [16, 76, 136, 196, 256, 316], [17, 77, 137, 197, 257, 317], [18, 78, 138, 198, 258, 318], [19, 79, 139, 199, 259, 319], [20, 80, 140, 200, 260, 320], [21, 81, 141, 201, 261, 321], [22, 82, 142, 202, 262, 322], [23, 83, 143, 203, 263, 323], [24, 84, 144, 204, 264, 324], [25, 85, 145, 205, 265, 325], [26, 86, 146, 206, 266, 326], [27, 87, 147, 207, 267, 327], [28, 88, 148, 208, 268, 328], [29, 89, 149, 209, 269, 329], [30, 90, 150, 210, 270, 330], [31, 91, 151, 211, 271, 331], [32, 92, 152, 212, 272, 332], [33, 93, 153, 213, 273, 333], [34, 94, 154, 214, 274, 334], [35, 95, 155, 215, 275, 335], [36, 96, 156, 216, 276, 336], [37, 97, 157, 217, 277, 337], [38, 98, 158, 218, 278, 338], [39, 99, 159, 219, 279, 339], [40, 100, 160, 220, 280, 340], [41, 101, 161, 221, 281, 341], [42, 102, 162, 222, 282, 342], [43, 103, 163, 223, 283, 343], [44, 104, 164, 224, 284, 344], [45, 105, 165, 225, 285, 345], [46, 106, 166, 226, 286, 346], [47, 107, 167, 227, 287, 347], [48, 108, 168, 228, 288, 348], [49, 109, 169, 229, 289, 349], [50, 110, 170, 230, 290, 350], [51, 111, 171, 231, 291, 351], [52, 112, 172, 232, 292, 352], [53, 113, 173, 233, 293, 353], [54, 114, 174, 234, 294, 354], [55, 115, 175, 235, 295, 355], [56, 116, 176, 236, 296, 356], [57, 117, 177, 237, 297, 357], [58, 118, 178, 238, 298, 358], [59, 119, 179, 239, 299, 359]] DOS= -2.3141933 7.05482147267 DOS= -0.5876418 2.73830697578 DOS= -0.0106081835514 2.60459361909 DOS= 0.00942668455118 3.81923378003 DOS= 0.5735659 3.91857713298 DOS= 2.2488767 8.14501699161 Running impurity solver -------------------------------------------------------------------------------- READ_HAM: Hamiltonian and Overlap Reading hamf from ./ksum/ham.dat Assuming Hamiltonian is in Rydberg->Changing to electron volts Reading olap from ./ksum/olp.dat Computing eigenvalues for all frequencies (iom,om,E0,En)= 135 -0.100000 -7.896298 27.932589 (iom,om,E0,En)= 136 -0.088862 -7.896298 27.932587 (iom,om,E0,En)= 137 -0.078965 -7.896298 27.932584 (iom,om,E0,En)= 138 -0.070170 -7.896298 27.932580 Looking for the chemical potential. Starting from old_mu= 7.93458807942 7.93458807942 78.0002113542 (mu,dens)= 7.93458807942 0.000211354230373 7.83458807942 77.7335778945 (mu,dens)= 7.83458807942 -0.266422105478 (mu0,mu1), (dens0,dens1) 7.93458807942 7.83458807942 0.000211354230373 -0.266422105478 7.93458807942 78.0002113542 7.83458807942 77.7335778945 7.93450881171 78.0000611194 7.93447657096 78.0000000247 7.9344765579 78.0 7.9344765579 78.0 7.9344765579 78.0 New chemical potential found at -0.000111521519386 -> Chemical potential becomes 7.9344765579 Eimp= [-1.8482341987478692, -1.5136040916722269] Computing gloc and DOS proc_limits= [[0, 60, 120, 180, 240, 300, 360], [1, 61, 121, 181, 241, 301, 361], [2, 62, 122, 182, 242, 302, 362], [3, 63, 123, 183, 243, 303, 363], [4, 64, 124, 184, 244, 304, 364], [5, 65, 125, 185, 245, 305, 365], [6, 66, 126, 186, 246, 306, 366], [7, 67, 127, 187, 247, 307, 367], [8, 68, 128, 188, 248, 308, 368], [9, 69, 129, 189, 249, 309, 369], [10, 70, 130, 190, 250, 310], [11, 71, 131, 191, 251, 311], [12, 72, 132, 192, 252, 312], [13, 73, 133, 193, 253, 313], [14, 74, 134, 194, 254, 314], [15, 75, 135, 195, 255, 315], [16, 76, 136, 196, 256, 316], [17, 77, 137, 197, 257, 317], [18, 78, 138, 198, 258, 318], [19, 79, 139, 199, 259, 319], [20, 80, 140, 200, 260, 320], [21, 81, 141, 201, 261, 321], [22, 82, 142, 202, 262, 322], [23, 83, 143, 203, 263, 323], [24, 84, 144, 204, 264, 324], [25, 85, 145, 205, 265, 325], [26, 86, 146, 206, 266, 326], [27, 87, 147, 207, 267, 327], [28, 88, 148, 208, 268, 328], [29, 89, 149, 209, 269, 329], [30, 90, 150, 210, 270, 330], [31, 91, 151, 211, 271, 331], [32, 92, 152, 212, 272, 332], [33, 93, 153, 213, 273, 333], [34, 94, 154, 214, 274, 334], [35, 95, 155, 215, 275, 335], [36, 96, 156, 216, 276, 336], [37, 97, 157, 217, 277, 337], [38, 98, 158, 218, 278, 338], [39, 99, 159, 219, 279, 339], [40, 100, 160, 220, 280, 340], [41, 101, 161, 221, 281, 341], [42, 102, 162, 222, 282, 342], [43, 103, 163, 223, 283, 343], [44, 104, 164, 224, 284, 344], [45, 105, 165, 225, 285, 345], [46, 106, 166, 226, 286, 346], [47, 107, 167, 227, 287, 347], [48, 108, 168, 228, 288, 348], [49, 109, 169, 229, 289, 349], [50, 110, 170, 230, 290, 350], [51, 111, 171, 231, 291, 351], [52, 112, 172, 232, 292, 352], [53, 113, 173, 233, 293, 353], [54, 114, 174, 234, 294, 354], [55, 115, 175, 235, 295, 355], [56, 116, 176, 236, 296, 356], [57, 117, 177, 237, 297, 357], [58, 118, 178, 238, 298, 358], [59, 119, 179, 239, 299, 359]] DOS= -2.3141933 7.06113925894 DOS= -0.5876418 2.73864825157 DOS= -0.0106081835514 2.60419849099 DOS= 0.00942668455118 3.8111029301 DOS= 0.5735659 3.91823882016 DOS= 2.2488767 8.12865218116 Running impurity solver -------------------------------------------------------------------------------- READ_HAM: Hamiltonian and Overlap Reading hamf from ./ksum/ham.dat Assuming Hamiltonian is in Rydberg->Changing to electron volts Reading olap from ./ksum/olp.dat Computing eigenvalues for all frequencies (iom,om,E0,En)= 135 -0.100000 -7.896298 27.932588 (iom,om,E0,En)= 136 -0.088862 -7.896298 27.932587 (iom,om,E0,En)= 137 -0.078965 -7.896298 27.932584 (iom,om,E0,En)= 138 -0.070170 -7.896298 27.932580 Looking for the chemical potential. Starting from old_mu= 7.9344765579 7.9344765579 77.9999547037 (mu,dens)= 7.9344765579 -4.52962641759e-05 8.0344765579 78.1900661707 (mu,dens)= 8.0344765579 0.190066170664 (mu0,mu1), (dens0,dens1) 7.9344765579 8.0344765579 -4.52962641759e-05 0.190066170664 7.9344765579 77.9999547037 8.0344765579 78.1900661707 7.93450038406 77.9999998621 7.93450045682 78.0 7.93450045682 78.0 7.93450045682 78.0 New chemical potential found at 2.38989182977e-05 -> Chemical potential becomes 7.93450045682 Eimp= [-1.8482581027032108, -1.5136279928475158] Computing gloc and DOS proc_limits= [[0, 60, 120, 180, 240, 300, 360], [1, 61, 121, 181, 241, 301, 361], [2, 62, 122, 182, 242, 302, 362], [3, 63, 123, 183, 243, 303, 363], [4, 64, 124, 184, 244, 304, 364], [5, 65, 125, 185, 245, 305, 365], [6, 66, 126, 186, 246, 306, 366], [7, 67, 127, 187, 247, 307, 367], [8, 68, 128, 188, 248, 308, 368], [9, 69, 129, 189, 249, 309, 369], [10, 70, 130, 190, 250, 310], [11, 71, 131, 191, 251, 311], [12, 72, 132, 192, 252, 312], [13, 73, 133, 193, 253, 313], [14, 74, 134, 194, 254, 314], [15, 75, 135, 195, 255, 315], [16, 76, 136, 196, 256, 316], [17, 77, 137, 197, 257, 317], [18, 78, 138, 198, 258, 318], [19, 79, 139, 199, 259, 319], [20, 80, 140, 200, 260, 320], [21, 81, 141, 201, 261, 321], [22, 82, 142, 202, 262, 322], [23, 83, 143, 203, 263, 323], [24, 84, 144, 204, 264, 324], [25, 85, 145, 205, 265, 325], [26, 86, 146, 206, 266, 326], [27, 87, 147, 207, 267, 327], [28, 88, 148, 208, 268, 328], [29, 89, 149, 209, 269, 329], [30, 90, 150, 210, 270, 330], [31, 91, 151, 211, 271, 331], [32, 92, 152, 212, 272, 332], [33, 93, 153, 213, 273, 333], [34, 94, 154, 214, 274, 334], [35, 95, 155, 215, 275, 335], [36, 96, 156, 216, 276, 336], [37, 97, 157, 217, 277, 337], [38, 98, 158, 218, 278, 338], [39, 99, 159, 219, 279, 339], [40, 100, 160, 220, 280, 340], [41, 101, 161, 221, 281, 341], [42, 102, 162, 222, 282, 342], [43, 103, 163, 223, 283, 343], [44, 104, 164, 224, 284, 344], [45, 105, 165, 225, 285, 345], [46, 106, 166, 226, 286, 346], [47, 107, 167, 227, 287, 347], [48, 108, 168, 228, 288, 348], [49, 109, 169, 229, 289, 349], [50, 110, 170, 230, 290, 350], [51, 111, 171, 231, 291, 351], [52, 112, 172, 232, 292, 352], [53, 113, 173, 233, 293, 353], [54, 114, 174, 234, 294, 354], [55, 115, 175, 235, 295, 355], [56, 116, 176, 236, 296, 356], [57, 117, 177, 237, 297, 357], [58, 118, 178, 238, 298, 358], [59, 119, 179, 239, 299, 359]] DOS= -2.3141933 7.05916305732 DOS= -0.5876418 2.73858952895 DOS= -0.0106081835514 2.60431866494 DOS= 0.00942668455118 3.8137372173 DOS= 0.5735659 3.91855688907 DOS= 2.2488767 8.10849168885 Running impurity solver -------------------------------------------------------------------------------- READ_HAM: Hamiltonian and Overlap Reading hamf from ./ksum/ham.dat Assuming Hamiltonian is in Rydberg->Changing to electron volts Reading olap from ./ksum/olp.dat Computing eigenvalues for all frequencies (iom,om,E0,En)= 135 -0.100000 -7.896298 27.932589 (iom,om,E0,En)= 136 -0.088862 -7.896298 27.932587 (iom,om,E0,En)= 137 -0.078965 -7.896298 27.932584 (iom,om,E0,En)= 138 -0.070170 -7.896298 27.932580 Looking for the chemical potential. Starting from old_mu= 7.93450045682 7.93450045682 78.0000196529 (mu,dens)= 7.93450045682 1.96529098844e-05 7.83450045682 77.7333254222 (mu,dens)= 7.83450045682 -0.266674577795 (mu0,mu1), (dens0,dens1) 7.93450045682 7.83450045682 1.96529098844e-05 -0.266674577795 7.93450045682 78.0000196529 7.83450045682 77.7333254222 7.93449308774 78.0000056894 7.93449008532 78.0000000002 7.93449008521 78.0 7.93449008521 78.0 New chemical potential found at -1.03716119195e-05 -> Chemical potential becomes 7.93449008521 Eimp= [-1.8482477289189809, -1.513617617831351] Computing gloc and DOS proc_limits= [[0, 60, 120, 180, 240, 300, 360], [1, 61, 121, 181, 241, 301, 361], [2, 62, 122, 182, 242, 302, 362], [3, 63, 123, 183, 243, 303, 363], [4, 64, 124, 184, 244, 304, 364], [5, 65, 125, 185, 245, 305, 365], [6, 66, 126, 186, 246, 306, 366], [7, 67, 127, 187, 247, 307, 367], [8, 68, 128, 188, 248, 308, 368], [9, 69, 129, 189, 249, 309, 369], [10, 70, 130, 190, 250, 310], [11, 71, 131, 191, 251, 311], [12, 72, 132, 192, 252, 312], [13, 73, 133, 193, 253, 313], [14, 74, 134, 194, 254, 314], [15, 75, 135, 195, 255, 315], [16, 76, 136, 196, 256, 316], [17, 77, 137, 197, 257, 317], [18, 78, 138, 198, 258, 318], [19, 79, 139, 199, 259, 319], [20, 80, 140, 200, 260, 320], [21, 81, 141, 201, 261, 321], [22, 82, 142, 202, 262, 322], [23, 83, 143, 203, 263, 323], [24, 84, 144, 204, 264, 324], [25, 85, 145, 205, 265, 325], [26, 86, 146, 206, 266, 326], [27, 87, 147, 207, 267, 327], [28, 88, 148, 208, 268, 328], [29, 89, 149, 209, 269, 329], [30, 90, 150, 210, 270, 330], [31, 91, 151, 211, 271, 331], [32, 92, 152, 212, 272, 332], [33, 93, 153, 213, 273, 333], [34, 94, 154, 214, 274, 334], [35, 95, 155, 215, 275, 335], [36, 96, 156, 216, 276, 336], [37, 97, 157, 217, 277, 337], [38, 98, 158, 218, 278, 338], [39, 99, 159, 219, 279, 339], [40, 100, 160, 220, 280, 340], [41, 101, 161, 221, 281, 341], [42, 102, 162, 222, 282, 342], [43, 103, 163, 223, 283, 343], [44, 104, 164, 224, 284, 344], [45, 105, 165, 225, 285, 345], [46, 106, 166, 226, 286, 346], [47, 107, 167, 227, 287, 347], [48, 108, 168, 228, 288, 348], [49, 109, 169, 229, 289, 349], [50, 110, 170, 230, 290, 350], [51, 111, 171, 231, 291, 351], [52, 112, 172, 232, 292, 352], [53, 113, 173, 233, 293, 353], [54, 114, 174, 234, 294, 354], [55, 115, 175, 235, 295, 355], [56, 116, 176, 236, 296, 356], [57, 117, 177, 237, 297, 357], [58, 118, 178, 238, 298, 358], [59, 119, 179, 239, 299, 359]] DOS= -2.3141933 7.05975252291 DOS= -0.5876418 2.73870387904 DOS= -0.0106081835514 2.60380257669 DOS= 0.00942668455118 3.81254976639 DOS= 0.5735659 3.91842795075 DOS= 2.2488767 8.148854144 Running impurity solver -------------------------------------------------------------------------------- READ_HAM: Hamiltonian and Overlap Reading hamf from ./ksum/ham.dat Assuming Hamiltonian is in Rydberg->Changing to electron volts Reading olap from ./ksum/olp.dat Computing eigenvalues for all frequencies (iom,om,E0,En)= 135 -0.100000 -7.896298 27.932589 (iom,om,E0,En)= 136 -0.088862 -7.896298 27.932587 (iom,om,E0,En)= 137 -0.078965 -7.896298 27.932584 (iom,om,E0,En)= 138 -0.070170 -7.896298 27.932580 Looking for the chemical potential. Starting from old_mu= 7.93449008521 7.93449008521 78.0000937246 (mu,dens)= 7.93449008521 9.37245940236e-05 7.83449008521 77.7333622432 (mu,dens)= 7.83449008521 -0.266637756815 (mu0,mu1), (dens0,dens1) 7.93449008521 7.83449008521 9.37245940236e-05 -0.266637756815 7.93449008521 78.0000937246 7.83449008521 77.7333622432 7.93445494702 78.0000271595 7.93444061163 78.0000000049 7.93444060907 78.0 7.93444060907 78.0 New chemical potential found at -4.94761324292e-05 -> Chemical potential becomes 7.93444060907 Eimp= [-1.8481982523965135, -1.5135681401689154] Computing gloc and DOS proc_limits= [[0, 60, 120, 180, 240, 300, 360], [1, 61, 121, 181, 241, 301, 361], [2, 62, 122, 182, 242, 302, 362], [3, 63, 123, 183, 243, 303, 363], [4, 64, 124, 184, 244, 304, 364], [5, 65, 125, 185, 245, 305, 365], [6, 66, 126, 186, 246, 306, 366], [7, 67, 127, 187, 247, 307, 367], [8, 68, 128, 188, 248, 308, 368], [9, 69, 129, 189, 249, 309, 369], [10, 70, 130, 190, 250, 310], [11, 71, 131, 191, 251, 311], [12, 72, 132, 192, 252, 312], [13, 73, 133, 193, 253, 313], [14, 74, 134, 194, 254, 314], [15, 75, 135, 195, 255, 315], [16, 76, 136, 196, 256, 316], [17, 77, 137, 197, 257, 317], [18, 78, 138, 198, 258, 318], [19, 79, 139, 199, 259, 319], [20, 80, 140, 200, 260, 320], [21, 81, 141, 201, 261, 321], [22, 82, 142, 202, 262, 322], [23, 83, 143, 203, 263, 323], [24, 84, 144, 204, 264, 324], [25, 85, 145, 205, 265, 325], [26, 86, 146, 206, 266, 326], [27, 87, 147, 207, 267, 327], [28, 88, 148, 208, 268, 328], [29, 89, 149, 209, 269, 329], [30, 90, 150, 210, 270, 330], [31, 91, 151, 211, 271, 331], [32, 92, 152, 212, 272, 332], [33, 93, 153, 213, 273, 333], [34, 94, 154, 214, 274, 334], [35, 95, 155, 215, 275, 335], [36, 96, 156, 216, 276, 336], [37, 97, 157, 217, 277, 337], [38, 98, 158, 218, 278, 338], [39, 99, 159, 219, 279, 339], [40, 100, 160, 220, 280, 340], [41, 101, 161, 221, 281, 341], [42, 102, 162, 222, 282, 342], [43, 103, 163, 223, 283, 343], [44, 104, 164, 224, 284, 344], [45, 105, 165, 225, 285, 345], [46, 106, 166, 226, 286, 346], [47, 107, 167, 227, 287, 347], [48, 108, 168, 228, 288, 348], [49, 109, 169, 229, 289, 349], [50, 110, 170, 230, 290, 350], [51, 111, 171, 231, 291, 351], [52, 112, 172, 232, 292, 352], [53, 113, 173, 233, 293, 353], [54, 114, 174, 234, 294, 354], [55, 115, 175, 235, 295, 355], [56, 116, 176, 236, 296, 356], [57, 117, 177, 237, 297, 357], [58, 118, 178, 238, 298, 358], [59, 119, 179, 239, 299, 359]] DOS= -2.3141933 7.06292388772 DOS= -0.5876418 2.73880773132 DOS= -0.0106081835514 2.60385259213 DOS= 0.00942668455118 3.80970237599 DOS= 0.5735659 3.91815534002 DOS= 2.2488767 8.12971721288 Running impurity solver -------------------------------------------------------------------------------- READ_HAM: Hamiltonian and Overlap Reading hamf from ./ksum/ham.dat Assuming Hamiltonian is in Rydberg->Changing to electron volts Reading olap from ./ksum/olp.dat Computing eigenvalues for all frequencies (iom,om,E0,En)= 135 -0.100000 -7.896298 27.932588 (iom,om,E0,En)= 136 -0.088862 -7.896298 27.932587 (iom,om,E0,En)= 137 -0.078965 -7.896298 27.932584 (iom,om,E0,En)= 138 -0.070170 -7.896298 27.932580 Looking for the chemical potential. Starting from old_mu= 7.93444060907 7.93444060907 77.9999063891 (mu,dens)= 7.93444060907 -9.36109213967e-05 8.03444060907 78.1899735195 (mu,dens)= 8.03444060907 0.189973519529 (mu0,mu1), (dens0,dens1) 7.93444060907 8.03444060907 -9.36109213967e-05 0.189973519529 7.93444060907 77.9999063891 8.03444060907 78.1899735195 7.93448986058 77.9999996922 7.93449002305 78.0 7.93449002304 78.0 7.93449002304 78.0 New chemical potential found at 4.9413969375e-05 -> Chemical potential becomes 7.93449002304 Eimp= [-1.8482476701154678, -1.5136175592183159] Computing gloc and DOS proc_limits= [[0, 60, 120, 180, 240, 300, 360], [1, 61, 121, 181, 241, 301, 361], [2, 62, 122, 182, 242, 302, 362], [3, 63, 123, 183, 243, 303, 363], [4, 64, 124, 184, 244, 304, 364], [5, 65, 125, 185, 245, 305, 365], [6, 66, 126, 186, 246, 306, 366], [7, 67, 127, 187, 247, 307, 367], [8, 68, 128, 188, 248, 308, 368], [9, 69, 129, 189, 249, 309, 369], [10, 70, 130, 190, 250, 310], [11, 71, 131, 191, 251, 311], [12, 72, 132, 192, 252, 312], [13, 73, 133, 193, 253, 313], [14, 74, 134, 194, 254, 314], [15, 75, 135, 195, 255, 315], [16, 76, 136, 196, 256, 316], [17, 77, 137, 197, 257, 317], [18, 78, 138, 198, 258, 318], [19, 79, 139, 199, 259, 319], [20, 80, 140, 200, 260, 320], [21, 81, 141, 201, 261, 321], [22, 82, 142, 202, 262, 322], [23, 83, 143, 203, 263, 323], [24, 84, 144, 204, 264, 324], [25, 85, 145, 205, 265, 325], [26, 86, 146, 206, 266, 326], [27, 87, 147, 207, 267, 327], [28, 88, 148, 208, 268, 328], [29, 89, 149, 209, 269, 329], [30, 90, 150, 210, 270, 330], [31, 91, 151, 211, 271, 331], [32, 92, 152, 212, 272, 332], [33, 93, 153, 213, 273, 333], [34, 94, 154, 214, 274, 334], [35, 95, 155, 215, 275, 335], [36, 96, 156, 216, 276, 336], [37, 97, 157, 217, 277, 337], [38, 98, 158, 218, 278, 338], [39, 99, 159, 219, 279, 339], [40, 100, 160, 220, 280, 340], [41, 101, 161, 221, 281, 341], [42, 102, 162, 222, 282, 342], [43, 103, 163, 223, 283, 343], [44, 104, 164, 224, 284, 344], [45, 105, 165, 225, 285, 345], [46, 106, 166, 226, 286, 346], [47, 107, 167, 227, 287, 347], [48, 108, 168, 228, 288, 348], [49, 109, 169, 229, 289, 349], [50, 110, 170, 230, 290, 350], [51, 111, 171, 231, 291, 351], [52, 112, 172, 232, 292, 352], [53, 113, 173, 233, 293, 353], [54, 114, 174, 234, 294, 354], [55, 115, 175, 235, 295, 355], [56, 116, 176, 236, 296, 356], [57, 117, 177, 237, 297, 357], [58, 118, 178, 238, 298, 358], [59, 119, 179, 239, 299, 359]] DOS= -2.3141933 7.06018263615 DOS= -0.5876418 2.73866958218 DOS= -0.0106081835514 2.60396314426 DOS= 0.00942668455118 3.81245397513 DOS= 0.5735659 3.91827462802 DOS= 2.2488767 8.11223953516 Running impurity solver -------------------------------------------------------------------------------- READ_HAM: Hamiltonian and Overlap Reading hamf from ./ksum/ham.dat Assuming Hamiltonian is in Rydberg->Changing to electron volts Reading olap from ./ksum/olp.dat Computing eigenvalues for all frequencies (iom,om,E0,En)= 135 -0.100000 -7.896298 27.932589 (iom,om,E0,En)= 136 -0.088862 -7.896298 27.932587 (iom,om,E0,En)= 137 -0.078965 -7.896298 27.932584 (iom,om,E0,En)= 138 -0.070170 -7.896298 27.932580 Looking for the chemical potential. Starting from old_mu= 7.93449002304 7.93449002304 78.0000733339 (mu,dens)= 7.93449002304 7.33338875278e-05 7.83449002304 77.7333347423 (mu,dens)= 7.83449002304 -0.266665257685 (mu0,mu1), (dens0,dens1) 7.93449002304 7.83449002304 7.33338875278e-05 -0.266665257685 7.93449002304 78.0000733339 7.83449002304 77.7333347423 7.93446253025 78.0000212425 7.93445131979 78.000000003 7.93445131823 78.0 7.93445131823 78.0 New chemical potential found at -3.87048113994e-05 -> Chemical potential becomes 7.93445131823 Eimp= [-1.8482089620295012, -1.513578850309484] Computing gloc and DOS proc_limits= [[0, 60, 120, 180, 240, 300, 360], [1, 61, 121, 181, 241, 301, 361], [2, 62, 122, 182, 242, 302, 362], [3, 63, 123, 183, 243, 303, 363], [4, 64, 124, 184, 244, 304, 364], [5, 65, 125, 185, 245, 305, 365], [6, 66, 126, 186, 246, 306, 366], [7, 67, 127, 187, 247, 307, 367], [8, 68, 128, 188, 248, 308, 368], [9, 69, 129, 189, 249, 309, 369], [10, 70, 130, 190, 250, 310], [11, 71, 131, 191, 251, 311], [12, 72, 132, 192, 252, 312], [13, 73, 133, 193, 253, 313], [14, 74, 134, 194, 254, 314], [15, 75, 135, 195, 255, 315], [16, 76, 136, 196, 256, 316], [17, 77, 137, 197, 257, 317], [18, 78, 138, 198, 258, 318], [19, 79, 139, 199, 259, 319], [20, 80, 140, 200, 260, 320], [21, 81, 141, 201, 261, 321], [22, 82, 142, 202, 262, 322], [23, 83, 143, 203, 263, 323], [24, 84, 144, 204, 264, 324], [25, 85, 145, 205, 265, 325], [26, 86, 146, 206, 266, 326], [27, 87, 147, 207, 267, 327], [28, 88, 148, 208, 268, 328], [29, 89, 149, 209, 269, 329], [30, 90, 150, 210, 270, 330], [31, 91, 151, 211, 271, 331], [32, 92, 152, 212, 272, 332], [33, 93, 153, 213, 273, 333], [34, 94, 154, 214, 274, 334], [35, 95, 155, 215, 275, 335], [36, 96, 156, 216, 276, 336], [37, 97, 157, 217, 277, 337], [38, 98, 158, 218, 278, 338], [39, 99, 159, 219, 279, 339], [40, 100, 160, 220, 280, 340], [41, 101, 161, 221, 281, 341], [42, 102, 162, 222, 282, 342], [43, 103, 163, 223, 283, 343], [44, 104, 164, 224, 284, 344], [45, 105, 165, 225, 285, 345], [46, 106, 166, 226, 286, 346], [47, 107, 167, 227, 287, 347], [48, 108, 168, 228, 288, 348], [49, 109, 169, 229, 289, 349], [50, 110, 170, 230, 290, 350], [51, 111, 171, 231, 291, 351], [52, 112, 172, 232, 292, 352], [53, 113, 173, 233, 293, 353], [54, 114, 174, 234, 294, 354], [55, 115, 175, 235, 295, 355], [56, 116, 176, 236, 296, 356], [57, 117, 177, 237, 297, 357], [58, 118, 178, 238, 298, 358], [59, 119, 179, 239, 299, 359]] DOS= -2.3141933 7.06262136643 DOS= -0.5876418 2.73885949241 DOS= -0.0106081835514 2.60328820255 DOS= 0.00942668455118 3.80885895125 DOS= 0.5735659 3.91812259594 DOS= 2.2488767 8.18027316835 Running impurity solver -------------------------------------------------------------------------------- READ_HAM: Hamiltonian and Overlap Reading hamf from ./ksum/ham.dat Assuming Hamiltonian is in Rydberg->Changing to electron volts Reading olap from ./ksum/olp.dat Computing eigenvalues for all frequencies (iom,om,E0,En)= 135 -0.100000 -7.896298 27.932589 (iom,om,E0,En)= 136 -0.088862 -7.896298 27.932587 (iom,om,E0,En)= 137 -0.078965 -7.896298 27.932584 (iom,om,E0,En)= 138 -0.070170 -7.896298 27.932580 Looking for the chemical potential. Starting from old_mu= 7.93445131823 7.93445131823 78.0000816889 (mu,dens)= 7.93445131823 8.16888945536e-05 7.83445131823 77.7332783385 (mu,dens)= 7.83445131823 -0.26672166154 (mu0,mu1), (dens0,dens1) 7.93445131823 7.83445131823 8.16888945536e-05 -0.26672166154 7.93445131823 78.0000816889 7.83445131823 77.7332783385 7.93442070059 78.000023688 7.93440819725 78.0000000036 7.93440819534 78.0 7.93440819534 78.0 New chemical potential found at -4.31228921203e-05 -> Chemical potential becomes 7.93440819534 Eimp= [-1.8481658395886047, -1.5135357268415206] Computing gloc and DOS proc_limits= [[0, 60, 120, 180, 240, 300, 360], [1, 61, 121, 181, 241, 301, 361], [2, 62, 122, 182, 242, 302, 362], [3, 63, 123, 183, 243, 303, 363], [4, 64, 124, 184, 244, 304, 364], [5, 65, 125, 185, 245, 305, 365], [6, 66, 126, 186, 246, 306, 366], [7, 67, 127, 187, 247, 307, 367], [8, 68, 128, 188, 248, 308, 368], [9, 69, 129, 189, 249, 309, 369], [10, 70, 130, 190, 250, 310], [11, 71, 131, 191, 251, 311], [12, 72, 132, 192, 252, 312], [13, 73, 133, 193, 253, 313], [14, 74, 134, 194, 254, 314], [15, 75, 135, 195, 255, 315], [16, 76, 136, 196, 256, 316], [17, 77, 137, 197, 257, 317], [18, 78, 138, 198, 258, 318], [19, 79, 139, 199, 259, 319], [20, 80, 140, 200, 260, 320], [21, 81, 141, 201, 261, 321], [22, 82, 142, 202, 262, 322], [23, 83, 143, 203, 263, 323], [24, 84, 144, 204, 264, 324], [25, 85, 145, 205, 265, 325], [26, 86, 146, 206, 266, 326], [27, 87, 147, 207, 267, 327], [28, 88, 148, 208, 268, 328], [29, 89, 149, 209, 269, 329], [30, 90, 150, 210, 270, 330], [31, 91, 151, 211, 271, 331], [32, 92, 152, 212, 272, 332], [33, 93, 153, 213, 273, 333], [34, 94, 154, 214, 274, 334], [35, 95, 155, 215, 275, 335], [36, 96, 156, 216, 276, 336], [37, 97, 157, 217, 277, 337], [38, 98, 158, 218, 278, 338], [39, 99, 159, 219, 279, 339], [40, 100, 160, 220, 280, 340], [41, 101, 161, 221, 281, 341], [42, 102, 162, 222, 282, 342], [43, 103, 163, 223, 283, 343], [44, 104, 164, 224, 284, 344], [45, 105, 165, 225, 285, 345], [46, 106, 166, 226, 286, 346], [47, 107, 167, 227, 287, 347], [48, 108, 168, 228, 288, 348], [49, 109, 169, 229, 289, 349], [50, 110, 170, 230, 290, 350], [51, 111, 171, 231, 291, 351], [52, 112, 172, 232, 292, 352], [53, 113, 173, 233, 293, 353], [54, 114, 174, 234, 294, 354], [55, 115, 175, 235, 295, 355], [56, 116, 176, 236, 296, 356], [57, 117, 177, 237, 297, 357], [58, 118, 178, 238, 298, 358], [59, 119, 179, 239, 299, 359]] DOS= -2.3141933 7.06508047281 DOS= -0.5876418 2.73881244774 DOS= -0.0106081835514 2.6034936735 DOS= 0.00942668455118 3.80792047187 DOS= 0.5735659 3.91819295304 DOS= 2.2488767 8.1954518671 Running impurity solver