------- This is SD-code to prepare initial wavefunctions with full-grid in G-space nee ded for the TDDFT calculation within static DFT. Disclosure of this code was kindly agreed by Osamu Sugino, Yoshihide Yoshimoto , Atsushi Oshiyama, Kenji Shiraishi,Takashi Nakayama, and Mineo Saito. ------- %%% Si(111)1x1 H-term cell %%%% # OF COMMANDS = 19 NO. 1 COMMAND = STND OPERATION = NO. 2 COMMAND = KPOINT OPERATION = MESH NO. 3 COMMAND = ALAT OPERATION = 4.4427103214141699 NO. 4 COMMAND = ZVAL OPERATION = 50 NO. 5 COMMAND = RCUT OPERATION = 845 NO. 6 COMMAND = GCUT OPERATION = 12.0 NO. 7 COMMAND = PP OPERATION = (KB,SOFT) NO. 8 COMMAND = CD OPERATION = FILE NO. 9 COMMAND = WF OPERATION = FFT NO. 10 COMMAND = SD OPERATION = (5,8,3) NO. 11 COMMAND = SCF OPERATION = 10 NO. 12 COMMAND = EXT OPERATION = PANDEY NO. 13 COMMAND = OUTWF OPERATION = 23 NO. 14 COMMAND = METAL OPERATION = (25,0) NO. 15 COMMAND = KCONT OPERATION = 0 NO. 16 COMMAND = RMIX OPERATION = 0.03 NO. 17 COMMAND = CONV OPERATION = 1.D-7 NO. 18 COMMAND = MAXFN OPERATION = 0 NO. 19 COMMAND = OKSTEP OPERATION = 0.1D0 **** Standard inputs !!!! ***** MESH SAMPLING FOR K-VECTROS LATTICE CONSTANT 4.44271032141417 #CHARGE IS 50.0000000000000 RCUT**2 IS (AU) 845.000000000000 GCUT2 IS 12.0000000000000 KLEINMAN BYLANDER PSEUDOPOTENTIAL IS USED SOFT PSEUDOPOTENTIAL IS USED READ CHARGE DENSITY FROM FILE20 (REAL SPACE) READ PREVIOUS WAVEFUNCTION in real space #SD STEP IS 5 8 3 #SCF STEP IS 10 PANDEY EXTRAPOLATION SCHEME (R) IS USED WRITE WF TO FILE 23 METAL CASE: NFL NPFL = 25 0 CONTINUATION? KCONT = 0 MIXING RATIO IS 3.000000000000000E-002 SCF CONVERGENCE CRITERION IS 1.000000000000000E-007 #G-OPT LOOP IS 0 AT G-OPT INITIAL DISPLACEMENT IS 0.100000000000000 ------------------------------------------------------------------------ ** MBLK = 1 **** CPU TIME BFR CRYST: 0.0014541 SEC INITIAL POSITION OF ATOM IN CARTESIAN COORDINATE IN ATOMIC UNIT: 1 0.0000000 0.0000000 2.2165260 2 4.1886275 0.0000000 3.6609519 3 4.1886275 0.0000000 8.0828717 4 -4.1886275 0.0000000 9.5397751 5 -4.1886275 0.0000000 13.9620769 6 0.0000000 0.0000000 15.3850979 7 0.0000000 0.0000000 -2.2165260 8 -4.1886275 0.0000000 -3.6609519 9 -4.1886275 0.0000000 -8.0828717 10 4.1886275 0.0000000 -9.5397751 11 4.1886275 0.0000000 -13.9620769 12 0.0000000 0.0000000 -15.3850979 13 0.0000000 0.0000000 18.2333531 14 0.0000000 0.0000000 -18.2333531 **** NTYPE = 2 NUMTY = 12 -2 IBRAV = 0 PGIND = 0 NFL = 25 NBND = 25 NPFL = 0 NK = 0 RCUT = 845.0000000 GCUT = 23.9981351 GCUT2 = 12.0000000 A-VECTORS 6.2829412 6.2829412 0.0000000 -3.6274578 3.6274578 0.0000000 0.0000000 0.0000000 58.2184051 OMEGA= 2653.7234450 Read S-matrices fron file !! # OF SYMMETRY OPERATIONS: NTOT = 1 S MATRICES: OP 1ST RAW 2ND RAW 3RD RAW 1 1 0 0 0 1 0 0 0 1 SHELL NO. 1 LENGTH SQUARED 0.000 NO. OF VECTS. 1 SHELL NO. 2 LENGTH SQUARED 52.634 NO. OF VECTS. 6 SHELL NO. 3 LENGTH SQUARED 157.901 NO. OF VECTS. 6 SHELL NO. 4 LENGTH SQUARED 210.535 NO. OF VECTS. 6 SHELL NO. 5 LENGTH SQUARED 368.437 NO. OF VECTS. 12 SHELL NO. 6 LENGTH SQUARED 473.704 NO. OF VECTS. 6 SHELL NO. 7 LENGTH SQUARED 631.606 NO. OF VECTS. 6 SHELL NO. 8 LENGTH SQUARED 684.239 NO. OF VECTS. 12 SHELL NO. 9 LENGTH SQUARED 842.141 NO. OF VECTS. 6 # OF LATTICE VECTORS: NLV = 61 A-VECTORS 6.2829412 6.2829412 0.0000000 -3.6274578 3.6274578 0.0000000 0.0000000 0.0000000 58.2184051 B-VECTORS 0.3535534 0.3535534 0.0000000 -0.6123724 0.6123724 0.0000000 0.0000000 0.0000000 0.0763111 GCUT= 23.9981351 NG= 29025 NG EFFICIENT= 15197.4560547 IMAX= 7 JMAX= 7 KMAX= 64 **** RARR3: NEXPND = 31 IND = 0 SHOULD BE 0 N = 31 NO KR1 KR2 KR3 ADR R-vectors seq. # # of stars length 1 1 0.00000D+00 0 0 0 R-vector seq. # # of stars length 2 2 0.52634D+02 -1 0 0 R-vector 1 0 0 R-vector seq. # # of stars length 3 2 0.52634D+02 -1 1 0 R-vector 1 -1 0 R-vector seq. # # of stars length 4 2 0.52634D+02 0 -1 0 R-vector 0 1 0 R-vector seq. # # of stars length 5 2 0.15790D+03 -2 1 0 R-vector 2 -1 0 R-vector seq. # # of stars length 6 2 0.15790D+03 -1 -1 0 R-vector 1 1 0 R-vector seq. # # of stars length 7 2 0.15790D+03 -1 2 0 R-vector 1 -2 0 R-vector seq. # # of stars length 8 2 0.21054D+03 -2 0 0 R-vector 2 0 0 R-vector seq. # # of stars length 9 2 0.21054D+03 -2 2 0 R-vector 2 -2 0 R-vector seq. # # of stars length 10 2 0.21054D+03 0 -2 0 R-vector 0 2 0 R-vector seq. # # of stars length 11 2 0.36844D+03 -3 1 0 R-vector 3 -1 0 R-vector seq. # # of stars length 12 2 0.36844D+03 -3 2 0 R-vector 3 -2 0 R-vector seq. # # of stars length 13 2 0.36844D+03 -2 -1 0 R-vector 2 1 0 R-vector seq. # # of stars length 14 2 0.36844D+03 -2 3 0 R-vector 2 -3 0 R-vector seq. # # of stars length 15 2 0.36844D+03 -1 -2 0 R-vector 1 2 0 R-vector seq. # # of stars length 16 2 0.36844D+03 -1 3 0 R-vector 1 -3 0 R-vector seq. # # of stars length 17 2 0.47370D+03 -3 0 0 R-vector 3 0 0 R-vector seq. # # of stars length 18 2 0.47370D+03 -3 3 0 R-vector 3 -3 0 R-vector seq. # # of stars length 19 2 0.47370D+03 0 -3 0 R-vector 0 3 0 R-vector seq. # # of stars length 20 2 0.63161D+03 -4 2 0 R-vector 4 -2 0 R-vector seq. # # of stars length 21 2 0.63161D+03 -2 -2 0 R-vector 2 2 0 R-vector seq. # # of stars length 22 2 0.63161D+03 -2 4 0 R-vector 2 -4 0 R-vector seq. # # of stars length 23 2 0.68424D+03 -4 1 0 R-vector 4 -1 0 R-vector seq. # # of stars length 24 2 0.68424D+03 -4 3 0 R-vector 4 -3 0 R-vector seq. # # of stars length 25 2 0.68424D+03 -3 -1 0 R-vector 3 1 0 R-vector seq. # # of stars length 26 2 0.68424D+03 -3 4 0 R-vector 3 -4 0 R-vector seq. # # of stars length 27 2 0.68424D+03 -1 -3 0 R-vector 1 3 0 R-vector seq. # # of stars length 28 2 0.68424D+03 -1 4 0 R-vector 1 -4 0 R-vector seq. # # of stars length 29 2 0.84214D+03 -4 0 0 R-vector 4 0 0 R-vector seq. # # of stars length 30 2 0.84214D+03 -4 4 0 R-vector 4 -4 0 R-vector seq. # # of stars length 31 2 0.84214D+03 0 -4 0 R-vector 0 4 0 R-vector **** MESHK: N = 4 TOTAL NO. OF K IN WHOLE BZ = 4 TOTAL NO. OF K IN WEDGE = 2 NO. COORDINATES WK 1 -0.2500 -0.2500 0.0000 1.0000 2 -0.2500 0.2500 0.0000 1.0000 NO. 1 NJD = 1 JDR(1..NJD) = : 1 NO. 2 NJD = 1 JDR(1..NJD) = : 1 FOR DOS: NDX NDY NDZ = 10 10 10 **** CRYST: NEXPND CHANGED TO BE 2 *** CRYST: VECK( 1) = -0.17678 0.00000 0.00000 *** CRYST: VECK( 2) = 0.00000 0.30619 0.00000 OCC: K2 = 1 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 OCC: K2 = 2 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 **** CPU TIME AFTR CRYST: 0.0095460 SEC PLANE WAVE BASIS SET FOR K = 1: GCUT2= 12.000 RY NG2= 29025 PLANE WAVE BASIS SET FOR K = 2: GCUT2= 12.000 RY NG2= 29025 Now calling WFFFT !! **** CPU TIME AFT INITPW: 0.1582911 SEC ATOM TYPE: NTYPE = 2 PSEUDOPOTENTIAL FOR 1 -TH ATOM: ZV = -4.00 COR AND RC0 = 0.27060D+01 0.93033D+00 -0.17060D+01 0.57489D+00 NVST NVST2 MESH = 2 3 1000 ++++ PSPOT +++++ J = 1 -0.130841 -0.130841 -0.130841 -0.130841 -0.130841 -0.130836 -0.130622 -0.124862 -2.166094 -0.558096 J = 2 -2.869600 -2.869600 -2.869600 -2.869600 -2.869599 -2.869594 -2.869378 -2.860717 -2.636337 -0.558096 ++++ PSPOT2 +++++ J = 1 -0.130841 -0.130841 -0.130841 -0.130841 -0.130841 -0.130836 -0.130622 -0.124862 -2.166094 -0.558096 J = 2 -2.869600 -2.869600 -2.869600 -2.869600 -2.869599 -2.869594 -2.869378 -2.860717 -2.636337 -0.558096 J = 3 -7.558750 -7.558750 -7.558750 -7.558750 -7.558749 -7.558744 -7.558525 -7.544462 -4.088713 -0.558096 ***** PRENON: ITY ZO(1) ZO(2) = 1 0.2000D+01 0.2000D+01 ***** PRENON: ITY ZO(1) ZO(2) = 2 0.1000D+01 0.0000D+00 ++++ PSPOT +++++ J = 1 -0.130841 -0.130841 -0.130841 -0.130841 -0.130841 -0.130836 -0.130622 -0.124862 -2.166094 -0.558096 J = 2 -2.869600 -2.869600 -2.869600 -2.869600 -2.869599 -2.869594 -2.869378 -2.860717 -2.636337 -0.558096 ++++ PSPOT2 +++++ J = 1 -0.130841 -0.130841 -0.130841 -0.130841 -0.130841 -0.130836 -0.130622 -0.124862 -2.166094 -0.558096 J = 2 -2.869600 -2.869600 -2.869600 -2.869600 -2.869599 -2.869594 -2.869378 -2.860717 -2.636337 -0.558096 J = 3 -7.558750 -7.558750 -7.558750 -7.558750 -7.558749 -7.558744 -7.558525 -7.544462 -4.088713 -0.558096 ++++ PSPOT in PRENON +++++ J = 1 0.000000 0.000000 0.000002 0.000014 0.000092 0.000590 0.003775 0.024121 0.039979 0.000000 J = 2 0.000000 0.000000 0.000001 0.000009 0.000058 0.000373 0.002383 0.015227 0.030201 0.000000 At IK = 1 , Vnl needs 4981 G-vectors. Ratio to full FFT grids = 0.171610680447890 SUM OF VNL*PSIL**2: TOTAL AND PARTITIONED FOR ITY = 1 K = 1 LI = 1: 0.34840D+00 0.32548D+00 0.22916D-01 VPP / VV: 0.29656D+00 0.28968D+00 0.29276D+00 SUM OF VNL*PSIL**2: TOTAL AND PARTITIONED FOR ITY = 1 K = 1 LI = 2: 0.13624D+00 0.98235D-01 0.38003D-01 VPP / VV: 0.25162D+00 0.21505D+00 0.31991D+00 Now NGNL has been redefined NGNL( 1, 1)= 4981 Ratio to the full grids = 0.1716106804478897 At IK = 2 , Vnl needs 4959 G-vectors. Ratio to full FFT grids = 0.170852713178295 SUM OF VNL*PSIL**2: TOTAL AND PARTITIONED FOR ITY = 1 K = 2 LI = 1: 0.34840D+00 0.32548D+00 0.22916D-01 VPP / VV: 0.29656D+00 0.28968D+00 0.29276D+00 SUM OF VNL*PSIL**2: TOTAL AND PARTITIONED FOR ITY = 1 K = 2 LI = 2: 0.13624D+00 0.98235D-01 0.38003D-01 VPP / VV: 0.25162D+00 0.21505D+00 0.31991D+00 Now NGNL has been redefined NGNL( 1, 2)= 4959 Ratio to the full grids = 0.1708527131782946 **** CPU TIME AFT PRENON: 1.1138999 SEC *** CONJUGATE GRADIENT: ******** FRPRMN: ITMAX(SCF) = 10 ITC7 ITC1 ITCMAX (CG) = 5 8 3 TAU: 1 0.00000D+00 0.00000D+00 0.22165D+01 2 0.41886D+01 0.00000D+00 0.36610D+01 3 0.41886D+01 0.00000D+00 0.80829D+01 4 -0.41886D+01 0.00000D+00 0.95398D+01 5 -0.41886D+01 0.00000D+00 0.13962D+02 6 0.00000D+00 0.00000D+00 0.15385D+02 7 0.00000D+00 0.00000D+00 -0.22165D+01 8 -0.41886D+01 0.00000D+00 -0.36610D+01 9 -0.41886D+01 0.00000D+00 -0.80829D+01 10 0.41886D+01 0.00000D+00 -0.95398D+01 11 0.41886D+01 0.00000D+00 -0.13962D+02 12 0.00000D+00 0.00000D+00 -0.15385D+02 13 0.00000D+00 0.00000D+00 0.18233D+02 14 0.00000D+00 0.00000D+00 -0.18233D+02 before SDDIAG IK = 1 ITC = 1 isd = 1 ITC = 1 expecation values -12.006585 -11.794513 -11.446591 -10.990002 -10.448556 -9.937805 -7.500097 -6.988123 -6.238456 -5.556870 -5.021207 -4.773332 -4.602381 -4.305231 -4.022386 -3.681115 -3.118163 -3.149123 -2.967396 -2.685016 -2.540022 -2.334922 -1.970745 -1.876275 -1.704764 0.382413 0.601332 0.870068 1.260915 1.343607 1.685587 2.195238 ITC = 2 isd = 1 ITC = 2 expecation values -12.006680 -11.794681 -11.446866 -10.990357 -10.449019 -9.938127 -7.502893 -6.992506 -6.241482 -5.558321 -5.021887 -4.774257 -4.601604 -4.305798 -4.021518 -3.677308 -3.149160 -3.115407 -2.967400 -2.685023 -2.536932 -2.334932 -1.970753 -1.874725 -1.704758 0.382631 0.601573 0.870234 1.260930 1.344382 1.686206 2.195571 ITC = 3 isd = 1 ITC = 3 expecation values -12.006692 -11.794692 -11.446877 -10.990369 -10.449031 -9.938139 -7.502902 -6.992517 -6.241493 -5.558332 -5.021896 -4.774265 -4.601613 -4.305807 -4.021528 -3.677317 -3.149168 -3.115417 -2.967408 -2.685032 -2.536943 -2.334942 -1.970764 -1.874737 -1.704769 0.382617 0.601560 0.870220 1.260916 1.344370 1.686191 2.195556 ITC = 4 isd = 1 ITC = 4 expecation values -12.006703 -11.794703 -11.446888 -10.990380 -10.449042 -9.938151 -7.502911 -6.992527 -6.241504 -5.558342 -5.021906 -4.774272 -4.601622 -4.305816 -4.021538 -3.677327 -3.149177 -3.115427 -2.967417 -2.685041 -2.536954 -2.334952 -1.970775 -1.874749 -1.704781 0.382604 0.601546 0.870206 1.260902 1.344357 1.686177 2.195541 ITC = 5 isd = 1 ITC = 5 expecation values -12.006714 -11.794715 -11.446900 -10.990391 -10.449054 -9.938163 -7.502920 -6.992537 -6.241515 -5.558353 -5.021916 -4.774280 -4.601631 -4.305825 -4.021548 -3.677336 -3.149185 -3.115436 -2.967425 -2.685050 -2.536965 -2.334962 -1.970786 -1.874761 -1.704793 0.382590 0.601532 0.870192 1.260888 1.344344 1.686163 2.195526 SD-convergence is not enough BAND = 1 Eold = -12.006714388566 Enew = -12.006725720242 Ediff = 0.000011331676 BAND = 2 Eold = -11.794714502555 Enew = -11.794725809988 Ediff = 0.000011307433 BAND = 3 Eold = -11.446899786988 Enew = -11.446911129589 Ediff = 0.000011342601 BAND = 4 Eold = -10.990391232448 Enew = -10.990402547674 Ediff = 0.000011315226 BAND = 5 Eold = -10.449053754118 Enew = -10.449065238605 Ediff = 0.000011484487 BAND = 6 Eold = -9.938162925543 Enew = -9.938174806877 Ediff = 0.000011881334 BAND = 7 Eold = -7.502920321567 Enew = -7.502929377798 Ediff = 0.000009056231 BAND = 8 Eold = -6.992537019660 Enew = -6.992547246613 Ediff = 0.000010226953 BAND = 9 Eold = -6.241515403015 Enew = -6.241526444285 Ediff = 0.000011041270 BAND = 10 Eold = -5.558353190092 Enew = -5.558363959207 Ediff = 0.000010769115 BAND = 11 Eold = -5.021915877376 Enew = -5.021925585137 Ediff = 0.000009707761 BAND = 12 Eold = -4.774280050642 Enew = -4.774287637327 Ediff = 0.000007586685 BAND = 13 Eold = -4.601630582633 Enew = -4.601639393871 Ediff = 0.000008811238 BAND = 14 Eold = -4.305824802487 Enew = -4.305833815941 Ediff = 0.000009013454 BAND = 15 Eold = -4.021547835318 Enew = -4.021557781549 Ediff = 0.000009946232 BAND = 16 Eold = -3.677336380235 Enew = -3.677345902570 Ediff = 0.000009522335 BAND = 17 Eold = -3.149184916207 Enew = -3.149193155966 Ediff = 0.000008239759 BAND = 18 Eold = -3.115436499543 Enew = -3.115446493357 Ediff = 0.000009993814 BAND = 19 Eold = -2.967425252973 Enew = -2.967433797672 Ediff = 0.000008544699 BAND = 20 Eold = -2.685049937705 Enew = -2.685059044942 Ediff = 0.000009107237 BAND = 21 Eold = -2.536965349401 Enew = -2.536976355011 Ediff = 0.000011005609 BAND = 22 Eold = -2.334961540705 Enew = -2.334971453652 Ediff = 0.000009912947 BAND = 23 Eold = -1.970785887309 Enew = -1.970796780606 Ediff = 0.000010893298 BAND = 24 Eold = -1.874761104653 Enew = -1.874773197794 Ediff = 0.000012093141 BAND = 25 Eold = -1.704792989568 Enew = -1.704804775188 Ediff = 0.000011785620 BAND = 26 Eold = 0.382589812880 Enew = 0.382576030945 Ediff = 0.000013781936 BAND = 27 Eold = 0.601531907680 Enew = 0.601518059762 Ediff = 0.000013847919 BAND = 28 Eold = 0.870191907612 Enew = 0.870177900740 Ediff = 0.000014006872 BAND = 29 Eold = 1.260887774293 Enew = 1.260873743139 Ediff = 0.000014031154 BAND = 30 Eold = 1.344344148818 Enew = 1.344331454839 Ediff = 0.000012693978 BAND = 31 Eold = 1.686163141434 Enew = 1.686149000470 Ediff = 0.000014140964 BAND = 32 Eold = 2.195525629729 Enew = 2.195510640026 Ediff = 0.000014989703 after SDDIAG IK = 1 before SDDIAG IK = 2 ITC = 1 isd = 1 ITC = 1 expecation values -10.681818 -10.495430 -10.191075 -9.796960 -9.327214 -8.827251 -8.365410 -7.881749 -7.482149 -7.135742 -6.794098 -6.500127 -4.999407 -4.900975 -4.884568 -4.574893 -4.544067 -4.485145 -4.193513 -4.042825 -3.824056 -3.430211 -3.182160 -2.860230 -2.412697 1.001514 1.018064 1.839227 1.883236 1.985358 2.819604 2.981915 ITC = 2 isd = 1 ITC = 2 expecation values -10.681942 -10.495702 -10.191580 -9.797710 -9.328243 -8.828346 -8.366465 -7.882577 -7.482774 -7.136368 -6.795070 -6.500871 -5.006379 -4.907766 -4.883069 -4.579249 -4.537845 -4.485066 -4.193428 -4.040992 -3.820160 -3.426654 -3.180386 -2.858337 -2.412160 1.001654 1.017902 1.838944 1.879564 1.990865 2.817584 2.987442 ITC = 3 isd = 1 ITC = 3 expecation values -10.681953 -10.495714 -10.191592 -9.797721 -9.328254 -8.828357 -8.366475 -7.882588 -7.482784 -7.136378 -6.795080 -6.500881 -5.006385 -4.907774 -4.883075 -4.579255 -4.537852 -4.485073 -4.193435 -4.041000 -3.820169 -3.426663 -3.180395 -2.858346 -2.412169 1.001640 1.017887 1.838930 1.879548 1.990849 2.817568 2.987424 ITC = 4 isd = 1 ITC = 4 expecation values -10.681965 -10.495725 -10.191603 -9.797732 -9.328265 -8.828368 -8.366486 -7.882598 -7.482794 -7.136387 -6.795089 -6.500890 -5.006392 -4.907781 -4.883080 -4.579262 -4.537859 -4.485079 -4.193442 -4.041007 -3.820178 -3.426672 -3.180403 -2.858355 -2.412179 1.001626 1.017873 1.838916 1.879532 1.990834 2.817551 2.987407 ITC = 5 isd = 1 ITC = 5 expecation values -10.681976 -10.495736 -10.191614 -9.797743 -9.328276 -8.828378 -8.366496 -7.882609 -7.482804 -7.136397 -6.795099 -6.500900 -5.006398 -4.907789 -4.883086 -4.579269 -4.537866 -4.485086 -4.193449 -4.041014 -3.820187 -3.426681 -3.180412 -2.858365 -2.412189 1.001612 1.017858 1.838902 1.879517 1.990818 2.817535 2.987389 SD-convergence is not enough BAND = 1 Eold = -10.681975958717 Enew = -10.681987255344 Ediff = 0.000011296627 BAND = 2 Eold = -10.495736229074 Enew = -10.495747512820 Ediff = 0.000011283746 BAND = 3 Eold = -10.191614353198 Enew = -10.191625665080 Ediff = 0.000011311882 BAND = 4 Eold = -9.797743450871 Enew = -9.797754745241 Ediff = 0.000011294370 BAND = 5 Eold = -9.328275693475 Enew = -9.328286748060 Ediff = 0.000011054585 BAND = 6 Eold = -8.828378296764 Enew = -8.828389035988 Ediff = 0.000010739224 BAND = 7 Eold = -8.366496067886 Enew = -8.366506566952 Ediff = 0.000010499066 BAND = 8 Eold = -7.882608723975 Enew = -7.882619143461 Ediff = 0.000010419486 BAND = 9 Eold = -7.482804081272 Enew = -7.482814165583 Ediff = 0.000010084312 BAND = 10 Eold = -7.136396898609 Enew = -7.136406553676 Ediff = 0.000009655067 BAND = 11 Eold = -6.795098723777 Enew = -6.795108249022 Ediff = 0.000009525245 BAND = 12 Eold = -6.500899585139 Enew = -6.500909002707 Ediff = 0.000009417568 BAND = 13 Eold = -5.006398020432 Enew = -5.006404329235 Ediff = 0.000006308803 BAND = 14 Eold = -4.907788651728 Enew = -4.907796036128 Ediff = 0.000007384400 BAND = 15 Eold = -4.883086149380 Enew = -4.883091942618 Ediff = 0.000005793239 BAND = 16 Eold = -4.579269132888 Enew = -4.579276007422 Ediff = 0.000006874534 BAND = 17 Eold = -4.537866212699 Enew = -4.537873430497 Ediff = 0.000007217798 BAND = 18 Eold = -4.485085783672 Enew = -4.485092399437 Ediff = 0.000006615765 BAND = 19 Eold = -4.193448849907 Enew = -4.193455865214 Ediff = 0.000007015308 BAND = 20 Eold = -4.041014151748 Enew = -4.041021455603 Ediff = 0.000007303854 BAND = 21 Eold = -3.820186725407 Enew = -3.820195742272 Ediff = 0.000009016864 BAND = 22 Eold = -3.426681164522 Enew = -3.426690079038 Ediff = 0.000008914516 BAND = 23 Eold = -3.180411860708 Enew = -3.180420359596 Ediff = 0.000008498888 BAND = 24 Eold = -2.858364604378 Enew = -2.858373763896 Ediff = 0.000009159518 BAND = 25 Eold = -2.412189225434 Enew = -2.412199105758 Ediff = 0.000009880324 BAND = 26 Eold = 1.001612356124 Enew = 1.001598501772 Ediff = 0.000013854352 BAND = 27 Eold = 1.017858417306 Enew = 1.017843904035 Ediff = 0.000014513271 BAND = 28 Eold = 1.838901765899 Enew = 1.838887838671 Ediff = 0.000013927228 BAND = 29 Eold = 1.879516631156 Enew = 1.879501006388 Ediff = 0.000015624767 BAND = 30 Eold = 1.990818164662 Enew = 1.990802582244 Ediff = 0.000015582418 BAND = 31 Eold = 2.817534625032 Enew = 2.817518079139 Ediff = 0.000016545893 BAND = 32 Eold = 2.987389295205 Enew = 2.987371787531 Ediff = 0.000017507674 after SDDIAG IK = 2 *** ITR # 1 CONVERGENCE OF THE POTENTIAL IS ** 0.1252424D-03 before SDDIAG IK = 1 ITC = 1 isd = 1 ITC = 1 expecation values -11.998444 -11.789168 -11.442600 -10.986440 -10.444876 -9.931326 -7.497544 -6.990677 -6.238610 -5.553553 -5.016701 -4.767249 -4.597998 -4.300718 -4.018665 -3.674146 -3.140753 -3.110745 -2.961586 -2.680509 -2.532657 -2.330913 -1.966477 -1.868117 -1.697452 0.389921 0.607513 0.874084 1.264902 1.349913 1.691896 2.202213 SD-convergence is fairly good ! after SDDIAG IK = 1 before SDDIAG IK = 2 ITC = 1 isd = 1 ITC = 1 expecation values -10.673668 -10.490072 -10.187147 -9.793503 -9.323886 -8.823556 -8.361310 -7.877526 -7.477641 -7.131233 -6.789886 -6.493444 -5.001543 -4.905385 -4.877219 -4.577252 -4.532617 -4.478149 -4.189906 -4.037965 -3.817226 -3.421596 -3.174533 -2.853349 -2.405035 1.008403 1.024667 1.842451 1.882923 1.997542 2.821123 2.990539 SD-convergence is fairly good ! after SDDIAG IK = 2 *** ITR # 2 CONVERGENCE OF THE POTENTIAL IS ** 0.9987930D-04 before SDDIAG IK = 1 ITC = 1 isd = 1 ITC = 1 expecation values -11.954496 -11.758372 -11.418845 -10.964563 -10.421321 -9.894480 -7.468783 -6.980081 -6.223109 -5.527757 -4.988026 -4.730032 -4.577681 -4.273105 -4.001995 -3.656101 -3.096002 -3.085268 -2.929287 -2.655449 -2.508852 -2.308436 -1.941746 -1.832380 -1.657755 0.429012 0.640115 0.895863 1.286826 1.380848 1.723547 2.238213 ITC = 2 isd = 1 ITC = 2 expecation values -11.954869 -11.758929 -11.419008 -10.964399 -10.420938 -9.894244 -7.469264 -6.980557 -6.223093 -5.527718 -4.988222 -4.730187 -4.578328 -4.273155 -4.001335 -3.655605 -3.096394 -3.085037 -2.929925 -2.655723 -2.508522 -2.308280 -1.941108 -1.832158 -1.657303 0.428559 0.639604 0.895832 1.286456 1.381656 1.724056 2.238284 SD-convergence is fairly good ! after SDDIAG IK = 1 before SDDIAG IK = 2 ITC = 1 isd = 1 ITC = 1 expecation values -10.629545 -10.458689 -10.162505 -9.770123 -9.299607 -8.797201 -8.333154 -7.849639 -7.449733 -7.103134 -6.760845 -6.453364 -4.976005 -4.893784 -4.843842 -4.565604 -4.504030 -4.441409 -4.169616 -4.019969 -3.800823 -3.394076 -3.142734 -2.825467 -2.366536 1.044903 1.061078 1.862686 1.902233 2.033639 2.841388 3.008125 ITC = 2 isd = 1 ITC = 2 expecation values -10.629954 -10.459296 -10.162688 -9.770019 -9.299433 -8.797137 -8.333337 -7.849928 -7.449859 -7.102995 -6.760430 -6.453090 -4.977609 -4.896584 -4.842418 -4.565363 -4.503912 -4.442039 -4.168624 -4.019310 -3.800121 -3.393790 -3.142636 -2.825083 -2.366287 1.044910 1.060928 1.862686 1.902223 2.033717 2.841429 3.008332 SD-convergence is fairly good ! after SDDIAG IK = 2 *** ITR # 3 CONVERGENCE OF THE POTENTIAL IS ** 0.3511753D-04 before SDDIAG IK = 1 ITC = 1 isd = 1 ITC = 1 expecation values -11.930335 -11.714462 -11.390295 -10.938527 -10.387286 -9.869842 -7.448683 -6.959621 -6.216084 -5.510548 -4.955350 -4.713242 -4.543857 -4.250481 -3.973446 -3.629892 -3.071879 -3.064389 -2.884658 -2.624476 -2.482738 -2.279308 -1.899607 -1.809449 -1.630501 0.453708 0.674654 0.926469 1.314590 1.411986 1.755996 2.262885 ITC = 2 isd = 1 ITC = 2 expecation values -11.931277 -11.714685 -11.389633 -10.938725 -10.387277 -9.869682 -7.448925 -6.960072 -6.216398 -5.510751 -4.955759 -4.713223 -4.543828 -4.250290 -3.973397 -3.629176 -3.073027 -3.063965 -2.884917 -2.623521 -2.482512 -2.279638 -1.899442 -1.809337 -1.629943 0.453044 0.674433 0.926991 1.313646 1.412729 1.756577 2.262958 SD-convergence is fairly good ! after SDDIAG IK = 1 before SDDIAG IK = 2 ITC = 1 isd = 1 ITC = 1 expecation values -10.605366 -10.414887 -10.133605 -9.744045 -9.271499 -8.771779 -8.307293 -7.817959 -7.426947 -7.077583 -6.724780 -6.428509 -4.958535 -4.877421 -4.810394 -4.537900 -4.484501 -4.420069 -4.140252 -3.980589 -3.784593 -3.373148 -3.117490 -2.791531 -2.341438 1.069497 1.083246 1.898493 1.934096 2.056361 2.872817 3.030346 ITC = 2 isd = 1 ITC = 2 expecation values -10.606434 -10.415160 -10.132904 -9.744244 -9.271593 -8.771818 -8.307600 -7.818101 -7.426932 -7.077971 -6.724771 -6.428188 -4.958860 -4.878218 -4.810355 -4.544601 -4.478022 -4.420591 -4.139777 -3.980241 -3.783900 -3.372673 -3.117227 -2.791392 -2.341239 1.069486 1.083271 1.898496 1.934178 2.056438 2.872733 3.030619 SD-convergence is fairly good ! after SDDIAG IK = 2 *** ITR # 4 CONVERGENCE OF THE POTENTIAL IS ** 0.6151614D-05 before SDDIAG IK = 1 ITC = 1 isd = 1 ITC = 1 expecation values -11.935270 -11.718040 -11.391616 -10.940648 -10.389797 -9.873110 -7.451645 -6.961353 -6.217738 -5.513388 -4.959001 -4.716308 -4.546005 -4.252523 -3.974965 -3.631424 -3.077048 -3.066685 -2.888371 -2.625597 -2.485129 -2.281521 -1.902189 -1.812740 -1.633616 0.449394 0.671124 0.925017 1.311737 1.409616 1.753430 2.259600 ITC = 2 isd = 1 ITC = 2 expecation values -11.935283 -11.718057 -11.391632 -10.940657 -10.389804 -9.873120 -7.451657 -6.961368 -6.217749 -5.513398 -4.959014 -4.716317 -4.546021 -4.252531 -3.974969 -3.631427 -3.077059 -3.066693 -2.888387 -2.625612 -2.485138 -2.281527 -1.902193 -1.812751 -1.633624 0.449377 0.671105 0.925000 1.311723 1.409610 1.753420 2.259586 ITC = 3 isd = 1 ITC = 3 expecation values -11.935295 -11.718069 -11.391643 -10.940668 -10.389816 -9.873132 -7.451666 -6.961378 -6.217760 -5.513408 -4.959024 -4.716324 -4.546030 -4.252540 -3.974979 -3.631436 -3.077067 -3.066703 -2.888395 -2.625621 -2.485149 -2.281537 -1.902204 -1.812763 -1.633636 0.449364 0.671091 0.924986 1.311709 1.409598 1.753406 2.259571 SD-convergence is not enough BAND = 1 Eold = -11.935294603146 Enew = -11.935305906137 Ediff = 0.000011302990 BAND = 2 Eold = -11.718068773347 Enew = -11.718080051462 Ediff = 0.000011278115 BAND = 3 Eold = -11.391642961882 Enew = -11.391654279941 Ediff = 0.000011318059 BAND = 4 Eold = -10.940668005353 Enew = -10.940679299800 Ediff = 0.000011294447 BAND = 5 Eold = -10.389815632712 Enew = -10.389827068981 Ediff = 0.000011436269 BAND = 6 Eold = -9.873131573136 Enew = -9.873143406081 Ediff = 0.000011832946 BAND = 7 Eold = -7.451666445786 Enew = -7.451675509562 Ediff = 0.000009063776 BAND = 8 Eold = -6.961377982913 Enew = -6.961388229723 Ediff = 0.000010246810 BAND = 9 Eold = -6.217759635433 Enew = -6.217770674834 Ediff = 0.000011039400 BAND = 10 Eold = -5.513408466974 Enew = -5.513419237121 Ediff = 0.000010770147 BAND = 11 Eold = -4.959023645157 Enew = -4.959033500503 Ediff = 0.000009855347 BAND = 12 Eold = -4.716324032898 Enew = -4.716331479268 Ediff = 0.000007446370 BAND = 13 Eold = -4.546029509586 Enew = -4.546038299008 Ediff = 0.000008789422 BAND = 14 Eold = -4.252540392974 Enew = -4.252549353524 Ediff = 0.000008960550 BAND = 15 Eold = -3.974979434660 Enew = -3.974989574309 Ediff = 0.000010139649 BAND = 16 Eold = -3.631436260477 Enew = -3.631445734983 Ediff = 0.000009474506 BAND = 17 Eold = -3.077066841951 Enew = -3.077075142174 Ediff = 0.000008300223 BAND = 18 Eold = -3.066703114537 Enew = -3.066713079996 Ediff = 0.000009965458 BAND = 19 Eold = -2.888395216606 Enew = -2.888403819271 Ediff = 0.000008602665 BAND = 20 Eold = -2.625620859462 Enew = -2.625630023392 Ediff = 0.000009163930 BAND = 21 Eold = -2.485148568185 Enew = -2.485159525879 Ediff = 0.000010957693 BAND = 22 Eold = -2.281536700853 Enew = -2.281546678346 Ediff = 0.000009977493 BAND = 23 Eold = -1.902203557130 Enew = -1.902214519112 Ediff = 0.000010961982 BAND = 24 Eold = -1.812762970062 Enew = -1.812775088616 Ediff = 0.000012118554 BAND = 25 Eold = -1.633636276139 Enew = -1.633648131308 Ediff = 0.000011855169 BAND = 26 Eold = 0.449363589747 Enew = 0.449349803000 Ediff = 0.000013786747 BAND = 27 Eold = 0.671090859232 Enew = 0.671077008886 Ediff = 0.000013850346 BAND = 28 Eold = 0.924986355268 Enew = 0.924972355997 Ediff = 0.000013999272 BAND = 29 Eold = 1.311709042626 Enew = 1.311694996189 Ediff = 0.000014046437 BAND = 30 Eold = 1.409597631723 Enew = 1.409584914696 Ediff = 0.000012717027 BAND = 31 Eold = 1.753406303654 Enew = 1.753392136937 Ediff = 0.000014166718 BAND = 32 Eold = 2.259570669008 Enew = 2.259555668846 Ediff = 0.000015000162 after SDDIAG IK = 1 before SDDIAG IK = 2 ITC = 1 isd = 1 ITC = 1 expecation values -10.610438 -10.418570 -10.134993 -9.746336 -9.273989 -8.774373 -8.310339 -7.820874 -7.429321 -7.080637 -6.727963 -6.431950 -4.961086 -4.879269 -4.813870 -4.545948 -4.480393 -4.423737 -4.141447 -3.982571 -3.786086 -3.375652 -3.120220 -2.794350 -2.344813 1.066072 1.079840 1.896481 1.931982 2.053009 2.870539 3.029035 ITC = 2 isd = 1 ITC = 2 expecation values -10.610451 -10.418588 -10.135009 -9.746346 -9.273997 -8.774383 -8.310351 -7.820888 -7.429333 -7.080643 -6.727969 -6.431958 -4.961104 -4.879289 -4.813875 -4.545953 -4.480403 -4.423746 -4.141448 -3.982569 -3.786088 -3.375659 -3.120228 -2.794356 -2.344821 1.066058 1.079825 1.896467 1.931967 2.052994 2.870523 3.029019 ITC = 3 isd = 1 ITC = 3 expecation values -10.610462 -10.418599 -10.135020 -9.746357 -9.274008 -8.774394 -8.310361 -7.820898 -7.429343 -7.080653 -6.727978 -6.431967 -4.961110 -4.879297 -4.813881 -4.545961 -4.480410 -4.423753 -4.141455 -3.982576 -3.786097 -3.375668 -3.120237 -2.794365 -2.344831 1.066044 1.079810 1.896453 1.931951 2.052978 2.870506 3.029002 SD-convergence is not enough BAND = 1 Eold = -10.610462098060 Enew = -10.610473359817 Ediff = 0.000011261757 BAND = 2 Eold = -10.418598917250 Enew = -10.418610170868 Ediff = 0.000011253618 BAND = 3 Eold = -10.135019937227 Enew = -10.135031221008 Ediff = 0.000011283781 BAND = 4 Eold = -9.746357099102 Enew = -9.746368375864 Ediff = 0.000011276762 BAND = 5 Eold = -9.274008049791 Enew = -9.274019104989 Ediff = 0.000011055198 BAND = 6 Eold = -8.774393510766 Enew = -8.774404241908 Ediff = 0.000010731142 BAND = 7 Eold = -8.310361262957 Enew = -8.310371753676 Ediff = 0.000010490719 BAND = 8 Eold = -7.820898330996 Enew = -7.820908751159 Ediff = 0.000010420163 BAND = 9 Eold = -7.429343025132 Enew = -7.429353109393 Ediff = 0.000010084261 BAND = 10 Eold = -7.080653124475 Enew = -7.080662761137 Ediff = 0.000009636663 BAND = 11 Eold = -6.727978062995 Enew = -6.727987556087 Ediff = 0.000009493093 BAND = 12 Eold = -6.431967274805 Enew = -6.431976681382 Ediff = 0.000009406577 BAND = 13 Eold = -4.961110339055 Enew = -4.961116857165 Ediff = 0.000006518111 BAND = 14 Eold = -4.879296722867 Enew = -4.879304355981 Ediff = 0.000007633114 BAND = 15 Eold = -4.813880981863 Enew = -4.813886723275 Ediff = 0.000005741412 BAND = 16 Eold = -4.545960562361 Enew = -4.545967708318 Ediff = 0.000007145957 BAND = 17 Eold = -4.480409868242 Enew = -4.480416774300 Ediff = 0.000006906058 BAND = 18 Eold = -4.423752900451 Enew = -4.423759540256 Ediff = 0.000006639805 BAND = 19 Eold = -4.141455123460 Enew = -4.141462207766 Ediff = 0.000007084307 BAND = 20 Eold = -3.982576279331 Enew = -3.982583611479 Ediff = 0.000007332148 BAND = 21 Eold = -3.786096731780 Enew = -3.786105633562 Ediff = 0.000008901783 BAND = 22 Eold = -3.375667576139 Enew = -3.375676413946 Ediff = 0.000008837807 BAND = 23 Eold = -3.120236640542 Enew = -3.120245136472 Ediff = 0.000008495930 BAND = 24 Eold = -2.794365092503 Enew = -2.794374256193 Ediff = 0.000009163690 BAND = 25 Eold = -2.344831266085 Enew = -2.344841187844 Ediff = 0.000009921759 BAND = 26 Eold = 1.066044283225 Enew = 1.066030411763 Ediff = 0.000013871462 BAND = 27 Eold = 1.079810204622 Enew = 1.079795688347 Ediff = 0.000014516275 BAND = 28 Eold = 1.896453127167 Enew = 1.896439172589 Ediff = 0.000013954578 BAND = 29 Eold = 1.931951497085 Enew = 1.931935821582 Ediff = 0.000015675503 BAND = 30 Eold = 2.052978242282 Enew = 2.052962712245 Ediff = 0.000015530036 BAND = 31 Eold = 2.870506152724 Enew = 2.870489541208 Ediff = 0.000016611516 BAND = 32 Eold = 3.029001738739 Enew = 3.028984265106 Ediff = 0.000017473633 after SDDIAG IK = 2 *** ITR # 5 CONVERGENCE OF THE POTENTIAL IS ** 0.4774523D-05 before SDDIAG IK = 1 ITC = 1 isd = 1 ITC = 1 expecation values -11.938101 -11.721407 -11.393133 -10.942020 -10.392111 -9.875665 -7.453883 -6.962953 -6.218659 -5.515583 -4.962245 -4.718108 -4.548275 -4.253876 -3.976203 -3.633675 -3.079826 -3.069060 -2.891761 -2.627183 -2.487523 -2.282726 -1.904799 -1.815330 -1.636333 0.446640 0.668140 0.923358 1.310439 1.406986 1.750792 2.257069 ITC = 2 isd = 1 ITC = 2 expecation values -11.938115 -11.721423 -11.393147 -10.942030 -10.392119 -9.875675 -7.453894 -6.962965 -6.218671 -5.515593 -4.962258 -4.718114 -4.548289 -4.253885 -3.976210 -3.633679 -3.079837 -3.069068 -2.891776 -2.627195 -2.487533 -2.282734 -1.904803 -1.815341 -1.636342 0.446624 0.668123 0.923342 1.310426 1.406977 1.750782 2.257055 ITC = 3 isd = 1 ITC = 3 expecation values -11.938126 -11.721434 -11.393158 -10.942041 -10.392130 -9.875687 -7.453903 -6.962976 -6.218682 -5.515604 -4.962268 -4.718122 -4.548298 -4.253894 -3.976220 -3.633688 -3.079846 -3.069078 -2.891784 -2.627204 -2.487544 -2.282744 -1.904814 -1.815353 -1.636354 0.446610 0.668109 0.923328 1.310412 1.406965 1.750767 2.257040 SD-convergence is not enough BAND = 1 Eold = -11.938126060973 Enew = -11.938137360934 Ediff = 0.000011299961 BAND = 2 Eold = -11.721434268319 Enew = -11.721445543492 Ediff = 0.000011275174 BAND = 3 Eold = -11.393158161604 Enew = -11.393169476053 Ediff = 0.000011314449 BAND = 4 Eold = -10.942040800025 Enew = -10.942052090589 Ediff = 0.000011290564 BAND = 5 Eold = -10.392130123922 Enew = -10.392141557757 Ediff = 0.000011433835 BAND = 6 Eold = -9.875686724169 Enew = -9.875698554323 Ediff = 0.000011830154 BAND = 7 Eold = -7.453902600400 Enew = -7.453911660748 Ediff = 0.000009060347 BAND = 8 Eold = -6.962975661824 Enew = -6.962985903045 Ediff = 0.000010241221 BAND = 9 Eold = -6.218682045902 Enew = -6.218693080783 Ediff = 0.000011034881 BAND = 10 Eold = -5.515604208020 Enew = -5.515614975425 Ediff = 0.000010767404 BAND = 11 Eold = -4.962268001298 Enew = -4.962277847662 Ediff = 0.000009846364 BAND = 12 Eold = -4.718121645257 Enew = -4.718129100546 Ediff = 0.000007455289 BAND = 13 Eold = -4.548297530965 Enew = -4.548306321734 Ediff = 0.000008790769 BAND = 14 Eold = -4.253893638785 Enew = -4.253902600168 Ediff = 0.000008961383 BAND = 15 Eold = -3.976220473670 Enew = -3.976230603161 Ediff = 0.000010129491 BAND = 16 Eold = -3.633688472174 Enew = -3.633697949230 Ediff = 0.000009477055 BAND = 17 Eold = -3.079845726303 Enew = -3.079854026693 Ediff = 0.000008300389 BAND = 18 Eold = -3.069078311724 Enew = -3.069088278256 Ediff = 0.000009966532 BAND = 19 Eold = -2.891784120728 Enew = -2.891792723774 Ediff = 0.000008603046 BAND = 20 Eold = -2.627204038258 Enew = -2.627213202685 Ediff = 0.000009164427 BAND = 21 Eold = -2.487544197594 Enew = -2.487555155999 Ediff = 0.000010958406 BAND = 22 Eold = -2.282743600108 Enew = -2.282753577567 Ediff = 0.000009977459 BAND = 23 Eold = -1.904814262734 Enew = -1.904825224581 Ediff = 0.000010961847 BAND = 24 Eold = -1.815353409655 Enew = -1.815365528149 Ediff = 0.000012118494 BAND = 25 Eold = -1.636354091252 Enew = -1.636365946350 Ediff = 0.000011855098 BAND = 26 Eold = 0.446609835695 Enew = 0.446596050975 Ediff = 0.000013784720 BAND = 27 Eold = 0.668108782787 Enew = 0.668094933882 Ediff = 0.000013848904 BAND = 28 Eold = 0.923327526592 Enew = 0.923313527282 Ediff = 0.000013999310 BAND = 29 Eold = 1.310411893158 Enew = 1.310397849048 Ediff = 0.000014044110 BAND = 30 Eold = 1.406964522673 Enew = 1.406951809598 Ediff = 0.000012713075 BAND = 31 Eold = 1.750767444091 Enew = 1.750753279921 Ediff = 0.000014164170 BAND = 32 Eold = 2.257040096794 Enew = 2.257025098829 Ediff = 0.000014997965 after SDDIAG IK = 1 before SDDIAG IK = 2 ITC = 1 isd = 1 ITC = 1 expecation values -10.613263 -10.421982 -10.136636 -9.747906 -9.275998 -8.776472 -8.312618 -7.823353 -7.430986 -7.082656 -6.730942 -6.434789 -4.963044 -4.880837 -4.816709 -4.546780 -4.482473 -4.425772 -4.142518 -3.985014 -3.788225 -3.378243 -3.122506 -2.796999 -2.347451 1.063483 1.077209 1.894655 1.929734 2.050380 2.868414 3.027851 ITC = 2 isd = 1 ITC = 2 expecation values -10.613277 -10.421998 -10.136650 -9.747917 -9.276006 -8.776482 -8.312629 -7.823366 -7.430997 -7.082664 -6.730949 -6.434798 -4.963055 -4.880858 -4.816708 -4.546786 -4.482486 -4.425778 -4.142524 -3.985014 -3.788229 -3.378249 -3.122514 -2.797007 -2.347461 1.063470 1.077195 1.894642 1.929719 2.050366 2.868398 3.027834 ITC = 3 isd = 1 ITC = 3 expecation values -10.613289 -10.422009 -10.136661 -9.747928 -9.276017 -8.776492 -8.312640 -7.823377 -7.431007 -7.082674 -6.730959 -6.434807 -4.963062 -4.880866 -4.816714 -4.546794 -4.482493 -4.425785 -4.142531 -3.985021 -3.788238 -3.378258 -3.122522 -2.797016 -2.347470 1.063456 1.077180 1.894628 1.929703 2.050350 2.868381 3.027817 SD-convergence is not enough BAND = 1 Eold = -10.613288538294 Enew = -10.613299797083 Ediff = 0.000011258789 BAND = 2 Eold = -10.422009037771 Enew = -10.422020288219 Ediff = 0.000011250448 BAND = 3 Eold = -10.136661160952 Enew = -10.136672441487 Ediff = 0.000011280535 BAND = 4 Eold = -9.747928039253 Enew = -9.747939312539 Ediff = 0.000011273286 BAND = 5 Eold = -9.276016878233 Enew = -9.276027929380 Ediff = 0.000011051147 BAND = 6 Eold = -8.776492439592 Enew = -8.776503167278 Ediff = 0.000010727687 BAND = 7 Eold = -8.312639856221 Enew = -8.312650343597 Ediff = 0.000010487376 BAND = 8 Eold = -7.823376645471 Enew = -7.823387061466 Ediff = 0.000010415995 BAND = 9 Eold = -7.431007158445 Enew = -7.431017240270 Ediff = 0.000010081825 BAND = 10 Eold = -7.082673967753 Enew = -7.082683603086 Ediff = 0.000009635334 BAND = 11 Eold = -6.730958920176 Enew = -6.730968413247 Ediff = 0.000009493071 BAND = 12 Eold = -6.434807017859 Enew = -6.434816423130 Ediff = 0.000009405270 BAND = 13 Eold = -4.963061592576 Enew = -4.963068103605 Ediff = 0.000006511029 BAND = 14 Eold = -4.880865843014 Enew = -4.880873471726 Ediff = 0.000007628711 BAND = 15 Eold = -4.816714101802 Enew = -4.816719840034 Ediff = 0.000005738233 BAND = 16 Eold = -4.546793564984 Enew = -4.546800714377 Ediff = 0.000007149394 BAND = 17 Eold = -4.482492754595 Enew = -4.482499658951 Ediff = 0.000006904357 BAND = 18 Eold = -4.425784677243 Enew = -4.425791318542 Ediff = 0.000006641299 BAND = 19 Eold = -4.142531325955 Enew = -4.142538407745 Ediff = 0.000007081790 BAND = 20 Eold = -3.985021202285 Enew = -3.985028535426 Ediff = 0.000007333141 BAND = 21 Eold = -3.788237531027 Enew = -3.788246438280 Ediff = 0.000008907253 BAND = 22 Eold = -3.378258336779 Enew = -3.378267177003 Ediff = 0.000008840224 BAND = 23 Eold = -3.122522085235 Enew = -3.122530582182 Ediff = 0.000008496947 BAND = 24 Eold = -2.797015670143 Enew = -2.797024834563 Ediff = 0.000009164421 BAND = 25 Eold = -2.347470442286 Enew = -2.347480364399 Ediff = 0.000009922114 BAND = 26 Eold = 1.063455781072 Enew = 1.063441911912 Ediff = 0.000013869160 BAND = 27 Eold = 1.077180290544 Enew = 1.077165776125 Ediff = 0.000014514419 BAND = 28 Eold = 1.894627678943 Enew = 1.894613726380 Ediff = 0.000013952563 BAND = 29 Eold = 1.929703305099 Enew = 1.929687629546 Ediff = 0.000015675553 BAND = 30 Eold = 2.050349992527 Enew = 2.050334466546 Ediff = 0.000015525981 BAND = 31 Eold = 2.868380889158 Enew = 2.868364278816 Ediff = 0.000016610342 BAND = 32 Eold = 3.027816908458 Enew = 3.027799437979 Ediff = 0.000017470478 after SDDIAG IK = 2 *** ITR # 6 CONVERGENCE OF THE POTENTIAL IS ** 0.3590397D-05 before SDDIAG IK = 1 ITC = 1 isd = 1 ITC = 1 expecation values -11.939131 -11.731359 -11.394729 -10.942733 -10.397750 -9.877730 -7.457373 -6.969523 -6.218677 -5.519199 -4.971744 -4.715403 -4.555507 -4.252479 -3.978029 -3.640428 -3.080255 -3.073887 -2.901349 -2.628854 -2.493208 -2.282273 -1.911856 -1.817839 -1.638399 0.444236 0.661500 0.920433 1.310403 1.402136 1.746152 2.254861 ITC = 2 isd = 1 ITC = 2 expecation values -11.939325 -11.731412 -11.394619 -10.942773 -10.397722 -9.877692 -7.457406 -6.969538 -6.218687 -5.519259 -4.971805 -4.715376 -4.555521 -4.252499 -3.978020 -3.640409 -3.080483 -3.073859 -2.901419 -2.628705 -2.493198 -2.282332 -1.911804 -1.817825 -1.638300 0.444091 0.661438 0.920492 1.310320 1.402214 1.746227 2.254864 ITC = 3 isd = 1 ITC = 3 expecation values -11.939336 -11.731423 -11.394631 -10.942784 -10.397734 -9.877704 -7.457415 -6.969548 -6.218698 -5.519269 -4.971815 -4.715383 -4.555530 -4.252508 -3.978030 -3.640419 -3.080492 -3.073869 -2.901427 -2.628714 -2.493209 -2.282342 -1.911815 -1.817838 -1.638312 0.444077 0.661424 0.920478 1.310306 1.402201 1.746213 2.254849 SD-convergence is not enough BAND = 1 Eold = -11.939336375419 Enew = -11.939347666617 Ediff = 0.000011291198 BAND = 2 Eold = -11.731422930873 Enew = -11.731434198035 Ediff = 0.000011267162 BAND = 3 Eold = -11.394630583600 Enew = -11.394641889786 Ediff = 0.000011306186 BAND = 4 Eold = -10.942784045581 Enew = -10.942795327158 Ediff = 0.000011281577 BAND = 5 Eold = -10.397733569236 Enew = -10.397744997151 Ediff = 0.000011427915 BAND = 6 Eold = -9.877703714100 Enew = -9.877715532758 Ediff = 0.000011818659 BAND = 7 Eold = -7.457415348338 Enew = -7.457424405045 Ediff = 0.000009056707 BAND = 8 Eold = -6.969548011029 Enew = -6.969558242237 Ediff = 0.000010231208 BAND = 9 Eold = -6.218698356913 Enew = -6.218709378395 Ediff = 0.000011021482 BAND = 10 Eold = -5.519269442928 Enew = -5.519280208830 Ediff = 0.000010765901 BAND = 11 Eold = -4.971814922043 Enew = -4.971824727782 Ediff = 0.000009805739 BAND = 12 Eold = -4.715383393456 Enew = -4.715390896745 Ediff = 0.000007503289 BAND = 13 Eold = -4.555529879703 Enew = -4.555538664177 Ediff = 0.000008784474 BAND = 14 Eold = -4.252507588135 Enew = -4.252516556919 Ediff = 0.000008968784 BAND = 15 Eold = -3.978029937299 Enew = -3.978040065290 Ediff = 0.000010127990 BAND = 16 Eold = -3.640418916793 Enew = -3.640428415771 Ediff = 0.000009498978 BAND = 17 Eold = -3.080491766252 Enew = -3.080500078437 Ediff = 0.000008312185 BAND = 18 Eold = -3.073868838799 Enew = -3.073878821564 Ediff = 0.000009982766 BAND = 19 Eold = -2.901427302316 Enew = -2.901435918490 Ediff = 0.000008616174 BAND = 20 Eold = -2.628714211944 Enew = -2.628723390805 Ediff = 0.000009178862 BAND = 21 Eold = -2.493208668640 Enew = -2.493219627494 Ediff = 0.000010958853 BAND = 22 Eold = -2.282341852347 Enew = -2.282351841678 Ediff = 0.000009989331 BAND = 23 Eold = -1.911815209274 Enew = -1.911826185336 Ediff = 0.000010976062 BAND = 24 Eold = -1.817837510838 Enew = -1.817849637480 Ediff = 0.000012126642 BAND = 25 Eold = -1.638312150345 Enew = -1.638324021708 Ediff = 0.000011871363 BAND = 26 Eold = 0.444077495000 Enew = 0.444063707065 Ediff = 0.000013787935 BAND = 27 Eold = 0.661423747966 Enew = 0.661409893645 Ediff = 0.000013854321 BAND = 28 Eold = 0.920478410457 Enew = 0.920464404128 Ediff = 0.000014006329 BAND = 29 Eold = 1.310305687437 Enew = 1.310291634220 Ediff = 0.000014053217 BAND = 30 Eold = 1.402200910934 Enew = 1.402188209505 Ediff = 0.000012701430 BAND = 31 Eold = 1.746212576518 Enew = 1.746198407769 Ediff = 0.000014168749 BAND = 32 Eold = 2.254848725937 Enew = 2.254833725000 Ediff = 0.000015000938 after SDDIAG IK = 1 before SDDIAG IK = 2 ITC = 1 isd = 1 ITC = 1 expecation values -10.614184 -10.431990 -10.138718 -9.749343 -9.279565 -8.779827 -8.316444 -7.828802 -7.431395 -7.084667 -6.738504 -6.437404 -4.966925 -4.888501 -4.820905 -4.546144 -4.486901 -4.424836 -4.142303 -3.993212 -3.794273 -3.383432 -3.124888 -2.802998 -2.349407 1.061106 1.074572 1.890454 1.922824 2.047769 2.862658 3.026914 ITC = 2 isd = 1 ITC = 2 expecation values -10.614406 -10.432046 -10.138595 -9.749383 -9.279551 -8.779814 -8.316496 -7.828817 -7.431383 -7.084747 -6.738496 -6.437336 -4.967042 -4.888676 -4.820801 -4.546336 -4.486685 -4.424899 -4.142284 -3.993167 -3.794252 -3.383416 -3.124860 -2.802985 -2.349374 1.061094 1.074554 1.890447 1.922797 2.047783 2.862648 3.026916 ITC = 3 isd = 1 ITC = 3 expecation values -10.614417 -10.432057 -10.138606 -9.749394 -9.279562 -8.779824 -8.316506 -7.828827 -7.431393 -7.084757 -6.738505 -6.437345 -4.967048 -4.888684 -4.820806 -4.546343 -4.486692 -4.424905 -4.142291 -3.993174 -3.794261 -3.383425 -3.124869 -2.802994 -2.349384 1.061080 1.074540 1.890433 1.922781 2.047768 2.862631 3.026899 SD-convergence is not enough BAND = 1 Eold = -10.614416988064 Enew = -10.614428238314 Ediff = 0.000011250250 BAND = 2 Eold = -10.432056790076 Enew = -10.432068031507 Ediff = 0.000011241431 BAND = 3 Eold = -10.138605992392 Enew = -10.138617264529 Ediff = 0.000011272137 BAND = 4 Eold = -9.749394497716 Enew = -9.749405763328 Ediff = 0.000011265613 BAND = 5 Eold = -9.279561787320 Enew = -9.279572829986 Ediff = 0.000011042666 BAND = 6 Eold = -8.779824425933 Enew = -8.779835146712 Ediff = 0.000010720779 BAND = 7 Eold = -8.316506294769 Enew = -8.316516775243 Ediff = 0.000010480475 BAND = 8 Eold = -7.828827196563 Enew = -7.828837599411 Ediff = 0.000010402848 BAND = 9 Eold = -7.431393332559 Enew = -7.431403411503 Ediff = 0.000010078944 BAND = 10 Eold = -7.084757032030 Enew = -7.084766666985 Ediff = 0.000009634955 BAND = 11 Eold = -6.738505443407 Enew = -6.738514937788 Ediff = 0.000009494380 BAND = 12 Eold = -6.437345312601 Enew = -6.437354712240 Ediff = 0.000009399639 BAND = 13 Eold = -4.967048190332 Enew = -4.967054728095 Ediff = 0.000006537763 BAND = 14 Eold = -4.888683790384 Enew = -4.888691422566 Ediff = 0.000007632183 BAND = 15 Eold = -4.820806359031 Enew = -4.820812095284 Ediff = 0.000005736254 BAND = 16 Eold = -4.546342990475 Enew = -4.546350052108 Ediff = 0.000007061633 BAND = 17 Eold = -4.486692078552 Enew = -4.486699061425 Ediff = 0.000006982873 BAND = 18 Eold = -4.424905288262 Enew = -4.424911931452 Ediff = 0.000006643191 BAND = 19 Eold = -4.142291032295 Enew = -4.142298124725 Ediff = 0.000007092431 BAND = 20 Eold = -3.993174088293 Enew = -3.993181434947 Ediff = 0.000007346654 BAND = 21 Eold = -3.794260673147 Enew = -3.794269602414 Ediff = 0.000008929266 BAND = 22 Eold = -3.383425201291 Enew = -3.383434055808 Ediff = 0.000008854517 BAND = 23 Eold = -3.124868653459 Enew = -3.124877160796 Ediff = 0.000008507337 BAND = 24 Eold = -2.802993789281 Enew = -2.803002959119 Ediff = 0.000009169838 BAND = 25 Eold = -2.349383756612 Enew = -2.349393688583 Ediff = 0.000009931971 BAND = 26 Eold = 1.061079823595 Enew = 1.061065952208 Ediff = 0.000013871387 BAND = 27 Eold = 1.074539911453 Enew = 1.074525391744 Ediff = 0.000014519709 BAND = 28 Eold = 1.890433208159 Enew = 1.890419250751 Ediff = 0.000013957408 BAND = 29 Eold = 1.922781376427 Enew = 1.922765675858 Ediff = 0.000015700570 BAND = 30 Eold = 2.047767715581 Enew = 2.047752205501 Ediff = 0.000015510081 BAND = 31 Eold = 2.862631223426 Enew = 2.862614601272 Ediff = 0.000016622154 BAND = 32 Eold = 3.026898927317 Enew = 3.026881454641 Ediff = 0.000017472676 after SDDIAG IK = 2 *** ITR # 7 CONVERGENCE OF THE POTENTIAL IS ** 0.2371513D-06 before SDDIAG IK = 1 ITC = 1 isd = 1 ITC = 1 expecation values -11.939558 -11.731859 -11.394989 -10.943066 -10.398078 -9.877943 -7.457632 -6.969797 -6.218820 -5.519430 -4.972129 -4.715565 -4.555900 -4.252764 -3.978357 -3.640699 -3.080704 -3.074099 -2.901860 -2.629087 -2.493489 -2.282664 -1.912234 -1.818065 -1.638572 0.443833 0.661071 0.920119 1.310001 1.401892 1.745888 2.254600 ITC = 2 isd = 1 ITC = 2 expecation values -11.939569 -11.731870 -11.395000 -10.943077 -10.398090 -9.877955 -7.457641 -6.969807 -6.218831 -5.519441 -4.972139 -4.715573 -4.555909 -4.252773 -3.978367 -3.640709 -3.080712 -3.074109 -2.901869 -2.629096 -2.493500 -2.282674 -1.912245 -1.818077 -1.638583 0.443819 0.661058 0.920105 1.309987 1.401879 1.745874 2.254585 ITC = 3 isd = 1 ITC = 3 expecation values -11.939580 -11.731881 -11.395012 -10.943088 -10.398101 -9.877966 -7.457650 -6.969817 -6.218842 -5.519452 -4.972149 -4.715580 -4.555918 -4.252782 -3.978377 -3.640718 -3.080720 -3.074119 -2.901877 -2.629105 -2.493511 -2.282684 -1.912256 -1.818090 -1.638595 0.443805 0.661044 0.920091 1.309973 1.401866 1.745859 2.254570 SD-convergence is not enough BAND = 1 Eold = -11.939580228962 Enew = -11.939591517896 Ediff = 0.000011288935 BAND = 2 Eold = -11.731881408160 Enew = -11.731892673066 Ediff = 0.000011264906 BAND = 3 Eold = -11.395011575808 Enew = -11.395022879778 Ediff = 0.000011303970 BAND = 4 Eold = -10.943088490352 Enew = -10.943099769767 Ediff = 0.000011279415 BAND = 5 Eold = -10.398101097797 Enew = -10.398112523548 Ediff = 0.000011425751 BAND = 6 Eold = -9.877966495408 Enew = -9.877978311744 Ediff = 0.000011816335 BAND = 7 Eold = -7.457649749480 Enew = -7.457658804457 Ediff = 0.000009054977 BAND = 8 Eold = -6.969817175437 Enew = -6.969827404451 Ediff = 0.000010229014 BAND = 9 Eold = -6.218842126835 Enew = -6.218853145842 Ediff = 0.000011019007 BAND = 10 Eold = -5.519451845313 Enew = -5.519462609007 Ediff = 0.000010763694 BAND = 11 Eold = -4.972148846375 Enew = -4.972158649099 Ediff = 0.000009802725 BAND = 12 Eold = -4.715580453794 Enew = -4.715587956348 Ediff = 0.000007502554 BAND = 13 Eold = -4.555917968559 Enew = -4.555926750753 Ediff = 0.000008782194 BAND = 14 Eold = -4.252781826971 Enew = -4.252790794387 Ediff = 0.000008967416 BAND = 15 Eold = -3.978377142155 Enew = -3.978387268040 Ediff = 0.000010125885 BAND = 16 Eold = -3.640718422281 Enew = -3.640727919510 Ediff = 0.000009497229 BAND = 17 Eold = -3.080720383739 Enew = -3.080728694238 Ediff = 0.000008310500 BAND = 18 Eold = -3.074118652594 Enew = -3.074128633548 Ediff = 0.000009980954 BAND = 19 Eold = -2.901877464415 Enew = -2.901886078848 Ediff = 0.000008614433 BAND = 20 Eold = -2.629105340945 Enew = -2.629114517967 Ediff = 0.000009177022 BAND = 21 Eold = -2.493511291756 Enew = -2.493522248364 Ediff = 0.000010956609 BAND = 22 Eold = -2.282683683926 Enew = -2.282693671227 Ediff = 0.000009987301 BAND = 23 Eold = -1.912255723470 Enew = -1.912266697349 Ediff = 0.000010973880 BAND = 24 Eold = -1.818089602714 Enew = -1.818101726835 Ediff = 0.000012124121 BAND = 25 Eold = -1.638595263703 Enew = -1.638607132717 Ediff = 0.000011869014 BAND = 26 Eold = 0.443805061835 Enew = 0.443791276822 Ediff = 0.000013785013 BAND = 27 Eold = 0.661043661416 Enew = 0.661029810044 Ediff = 0.000013851372 BAND = 28 Eold = 0.920090654410 Enew = 0.920076651160 Ediff = 0.000014003250 BAND = 29 Eold = 1.309972767190 Enew = 1.309958716686 Ediff = 0.000014050505 BAND = 30 Eold = 1.401866381332 Enew = 1.401853682546 Ediff = 0.000012698786 BAND = 31 Eold = 1.745859414990 Enew = 1.745845249063 Ediff = 0.000014165927 BAND = 32 Eold = 2.254569679585 Enew = 2.254554681876 Ediff = 0.000014997709 after SDDIAG IK = 1 before SDDIAG IK = 2 ITC = 1 isd = 1 ITC = 1 expecation values -10.614637 -10.432490 -10.138968 -9.749670 -9.279854 -8.780091 -8.316780 -7.829160 -7.431661 -7.085012 -6.738852 -6.437580 -4.967265 -4.888927 -4.821114 -4.546568 -4.487018 -4.425118 -4.142627 -3.993569 -3.794445 -3.383642 -3.125144 -2.803330 -2.349622 1.060849 1.074298 1.890104 1.922428 2.047537 2.862310 3.026639 ITC = 2 isd = 1 ITC = 2 expecation values -10.614648 -10.432501 -10.138979 -9.749681 -9.279865 -8.780102 -8.316790 -7.829170 -7.431671 -7.085022 -6.738862 -6.437589 -4.967271 -4.888935 -4.821120 -4.546576 -4.487025 -4.425125 -4.142634 -3.993577 -3.794453 -3.383651 -3.125153 -2.803339 -2.349632 1.060835 1.074283 1.890090 1.922412 2.047521 2.862294 3.026622 ITC = 3 isd = 1 ITC = 3 expecation values -10.614659 -10.432512 -10.138990 -9.749693 -9.279876 -8.780113 -8.316801 -7.829181 -7.431681 -7.085031 -6.738871 -6.437598 -4.967278 -4.888942 -4.821126 -4.546583 -4.487032 -4.425131 -4.142641 -3.993584 -3.794462 -3.383659 -3.125161 -2.803348 -2.349642 1.060821 1.074269 1.890076 1.922396 2.047506 2.862277 3.026604 SD-convergence is not enough BAND = 1 Eold = -10.614659404588 Enew = -10.614670652674 Ediff = 0.000011248087 BAND = 2 Eold = -10.432512155699 Enew = -10.432523394941 Ediff = 0.000011239242 BAND = 3 Eold = -10.138990019730 Enew = -10.139001289679 Ediff = 0.000011269949 BAND = 4 Eold = -9.749692666764 Enew = -9.749703930182 Ediff = 0.000011263418 BAND = 5 Eold = -9.279876153505 Enew = -9.279887193990 Ediff = 0.000011040485 BAND = 6 Eold = -8.780112667249 Enew = -8.780123385969 Ediff = 0.000010718720 BAND = 7 Eold = -8.316800530058 Enew = -8.316811008545 Ediff = 0.000010478486 BAND = 8 Eold = -7.829180829497 Enew = -7.829191230277 Ediff = 0.000010400780 BAND = 9 Eold = -7.431681227802 Enew = -7.431691304799 Ediff = 0.000010076997 BAND = 10 Eold = -7.085031152331 Enew = -7.085040785517 Ediff = 0.000009633186 BAND = 11 Eold = -6.738871098709 Enew = -6.738880591321 Ediff = 0.000009492612 BAND = 12 Eold = -6.437598289507 Enew = -6.437607687316 Ediff = 0.000009397809 BAND = 13 Eold = -4.967277870928 Enew = -4.967284407326 Ediff = 0.000006536397 BAND = 14 Eold = -4.888942390479 Enew = -4.888950020540 Ediff = 0.000007630061 BAND = 15 Eold = -4.821125979691 Enew = -4.821131714668 Ediff = 0.000005734976 BAND = 16 Eold = -4.546582574661 Enew = -4.546589629931 Ediff = 0.000007055271 BAND = 17 Eold = -4.487031593074 Enew = -4.487038579044 Ediff = 0.000006985970 BAND = 18 Eold = -4.425131435728 Enew = -4.425138077207 Ediff = 0.000006641479 BAND = 19 Eold = -4.142640615791 Enew = -4.142647707079 Ediff = 0.000007091288 BAND = 20 Eold = -3.993583979196 Enew = -3.993591324340 Ediff = 0.000007345144 BAND = 21 Eold = -3.794462405240 Enew = -3.794471332915 Ediff = 0.000008927675 BAND = 22 Eold = -3.383659361517 Enew = -3.383668214644 Ediff = 0.000008853127 BAND = 23 Eold = -3.125161243090 Enew = -3.125169748857 Ediff = 0.000008505767 BAND = 24 Eold = -2.803348090380 Enew = -2.803357258311 Ediff = 0.000009167931 BAND = 25 Eold = -2.349642106911 Enew = -2.349652036833 Ediff = 0.000009929922 BAND = 26 Eold = 1.060821441618 Enew = 1.060807573232 Ediff = 0.000013868385 BAND = 27 Eold = 1.074268791348 Enew = 1.074254274712 Ediff = 0.000014516636 BAND = 28 Eold = 1.890075745522 Enew = 1.890061791123 Ediff = 0.000013954399 BAND = 29 Eold = 1.922396386994 Enew = 1.922380689861 Ediff = 0.000015697134 BAND = 30 Eold = 2.047505636980 Enew = 2.047490130009 Ediff = 0.000015506972 BAND = 31 Eold = 2.862276891843 Enew = 2.862260273442 Ediff = 0.000016618402 BAND = 32 Eold = 3.026604139629 Enew = 3.026586670376 Ediff = 0.000017469252 after SDDIAG IK = 2 *** ITR # 8 CONVERGENCE OF THE POTENTIAL IS ** 0.2054729D-06 before SDDIAG IK = 1 ITC = 1 isd = 1 ITC = 1 expecation values -11.942257 -11.736738 -11.399505 -10.946620 -10.402092 -9.880829 -7.460131 -6.972487 -6.220325 -5.521170 -4.975452 -4.718104 -4.560156 -4.256162 -3.982438 -3.643802 -3.083349 -3.076675 -2.906749 -2.633813 -2.496660 -2.286841 -1.917120 -1.820764 -1.641730 0.440940 0.657068 0.915717 1.306129 1.398298 1.742085 2.251628 ITC = 2 isd = 1 ITC = 2 expecation values -11.942277 -11.736754 -11.399510 -10.946630 -10.402104 -9.880839 -7.460142 -6.972502 -6.220340 -5.521183 -4.975464 -4.718116 -4.560163 -4.256167 -3.982444 -3.643804 -3.083368 -3.076681 -2.906764 -2.633815 -2.496668 -2.286851 -1.917128 -1.820774 -1.641736 0.440919 0.657051 0.915708 1.306103 1.398298 1.742077 2.251614 ITC = 3 isd = 1 ITC = 3 expecation values -11.942288 -11.736766 -11.399521 -10.946641 -10.402115 -9.880851 -7.460151 -6.972512 -6.220351 -5.521194 -4.975474 -4.718124 -4.560172 -4.256176 -3.982455 -3.643813 -3.083376 -3.076691 -2.906772 -2.633824 -2.496679 -2.286861 -1.917139 -1.820786 -1.641748 0.440906 0.657037 0.915694 1.306089 1.398285 1.742063 2.251599 SD-convergence is not enough BAND = 1 Eold = -11.942288473644 Enew = -11.942299761057 Ediff = 0.000011287413 BAND = 2 Eold = -11.736765669703 Enew = -11.736776933054 Ediff = 0.000011263351 BAND = 3 Eold = -11.399521451171 Enew = -11.399532754202 Ediff = 0.000011303031 BAND = 4 Eold = -10.946641353610 Enew = -10.946652632597 Ediff = 0.000011278987 BAND = 5 Eold = -10.402115244682 Enew = -10.402126670019 Ediff = 0.000011425337 BAND = 6 Eold = -9.880851225972 Enew = -9.880863040806 Ediff = 0.000011814834 BAND = 7 Eold = -7.460151327043 Enew = -7.460160380519 Ediff = 0.000009053475 BAND = 8 Eold = -6.972512303875 Enew = -6.972522530581 Ediff = 0.000010226705 BAND = 9 Eold = -6.220350587860 Enew = -6.220361603274 Ediff = 0.000011015414 BAND = 10 Eold = -5.521193807794 Enew = -5.521204569087 Ediff = 0.000010761294 BAND = 11 Eold = -4.975473806232 Enew = -4.975483595523 Ediff = 0.000009789291 BAND = 12 Eold = -4.718123878981 Enew = -4.718131386314 Ediff = 0.000007507333 BAND = 13 Eold = -4.560172133054 Enew = -4.560180907012 Ediff = 0.000008773957 BAND = 14 Eold = -4.256175945409 Enew = -4.256184914810 Ediff = 0.000008969402 BAND = 15 Eold = -3.982454591284 Enew = -3.982464714191 Ediff = 0.000010122907 BAND = 16 Eold = -3.643813226702 Enew = -3.643822723673 Ediff = 0.000009496971 BAND = 17 Eold = -3.083376064899 Enew = -3.083384370662 Ediff = 0.000008305763 BAND = 18 Eold = -3.076690854751 Enew = -3.076700836075 Ediff = 0.000009981323 BAND = 19 Eold = -2.906772350080 Enew = -2.906780959652 Ediff = 0.000008609572 BAND = 20 Eold = -2.633823851777 Enew = -2.633833023867 Ediff = 0.000009172090 BAND = 21 Eold = -2.496679255372 Enew = -2.496690209696 Ediff = 0.000010954324 BAND = 22 Eold = -2.286861310647 Enew = -2.286871292576 Ediff = 0.000009981930 BAND = 23 Eold = -1.917138720724 Enew = -1.917149689443 Ediff = 0.000010968719 BAND = 24 Eold = -1.820786455626 Enew = -1.820798574729 Ediff = 0.000012119103 BAND = 25 Eold = -1.641747566678 Enew = -1.641759430364 Ediff = 0.000011863686 BAND = 26 Eold = 0.440905711463 Enew = 0.440891929790 Ediff = 0.000013781673 BAND = 27 Eold = 0.657036935838 Enew = 0.657023088139 Ediff = 0.000013847699 BAND = 28 Eold = 0.915694278301 Enew = 0.915680280510 Ediff = 0.000013997791 BAND = 29 Eold = 1.306088770193 Enew = 1.306074721417 Ediff = 0.000014048776 BAND = 30 Eold = 1.398284986068 Enew = 1.398272291463 Ediff = 0.000012694605 BAND = 31 Eold = 1.742062987489 Enew = 1.742048825118 Ediff = 0.000014162371 BAND = 32 Eold = 2.251599368909 Enew = 2.251584375637 Ediff = 0.000014993271 after SDDIAG IK = 1 before SDDIAG IK = 2 ITC = 1 isd = 1 ITC = 1 expecation values -10.617323 -10.437323 -10.143489 -9.753086 -9.283337 -8.783256 -8.319988 -7.833037 -7.435069 -7.088118 -6.742760 -6.440386 -4.969755 -4.891472 -4.824821 -4.549510 -4.490939 -4.427923 -4.147004 -3.998097 -3.796338 -3.386025 -3.128519 -2.807219 -2.352525 1.058128 1.071445 1.886228 1.918440 2.044836 2.858677 3.023455 ITC = 2 isd = 1 ITC = 2 expecation values -10.617344 -10.437341 -10.143494 -9.753096 -9.283350 -8.783268 -8.320002 -7.833050 -7.435079 -7.088131 -6.742770 -6.440393 -4.969762 -4.891481 -4.824832 -4.549613 -4.490852 -4.427937 -4.147000 -3.998102 -3.796341 -3.386029 -3.128525 -2.807226 -2.352532 1.058114 1.071431 1.886214 1.918425 2.044822 2.858661 3.023440 ITC = 3 isd = 1 ITC = 3 expecation values -10.617355 -10.437352 -10.143505 -9.753107 -9.283361 -8.783279 -8.320013 -7.833060 -7.435089 -7.088141 -6.742780 -6.440403 -4.969768 -4.891489 -4.824838 -4.549620 -4.490859 -4.427944 -4.147007 -3.998109 -3.796350 -3.386038 -3.128534 -2.807235 -2.352542 1.058100 1.071416 1.886200 1.918410 2.044806 2.858644 3.023423 SD-convergence is not enough BAND = 1 Eold = -10.617355246237 Enew = -10.617366493351 Ediff = 0.000011247114 BAND = 2 Eold = -10.437352410758 Enew = -10.437363648738 Ediff = 0.000011237979 BAND = 3 Eold = -10.143504951195 Enew = -10.143516219874 Ediff = 0.000011268679 BAND = 4 Eold = -9.753107153572 Enew = -9.753118415457 Ediff = 0.000011261885 BAND = 5 Eold = -9.283360679820 Enew = -9.283371718236 Ediff = 0.000011038417 BAND = 6 Eold = -8.783278608748 Enew = -8.783289325729 Ediff = 0.000010716981 BAND = 7 Eold = -8.320012589480 Enew = -8.320023066369 Ediff = 0.000010476889 BAND = 8 Eold = -7.833060090592 Enew = -7.833070488783 Ediff = 0.000010398191 BAND = 9 Eold = -7.435089017494 Enew = -7.435099091743 Ediff = 0.000010074249 BAND = 10 Eold = -7.088140722698 Enew = -7.088150354193 Ediff = 0.000009631495 BAND = 11 Eold = -6.742779972059 Enew = -6.742789462488 Ediff = 0.000009490429 BAND = 12 Eold = -6.440402536605 Enew = -6.440411931194 Ediff = 0.000009394589 BAND = 13 Eold = -4.969768307423 Enew = -4.969774840813 Ediff = 0.000006533389 BAND = 14 Eold = -4.891488577083 Enew = -4.891496200883 Ediff = 0.000007623800 BAND = 15 Eold = -4.824837860574 Enew = -4.824843591352 Ediff = 0.000005730778 BAND = 16 Eold = -4.549619799587 Enew = -4.549626794588 Ediff = 0.000006995000 BAND = 17 Eold = -4.490859219884 Enew = -4.490866258524 Ediff = 0.000007038639 BAND = 18 Eold = -4.427944048038 Enew = -4.427950681876 Ediff = 0.000006633838 BAND = 19 Eold = -4.147006885649 Enew = -4.147013977036 Ediff = 0.000007091387 BAND = 20 Eold = -3.998108978105 Enew = -3.998116319565 Ediff = 0.000007341460 BAND = 21 Eold = -3.796350323236 Enew = -3.796359252384 Ediff = 0.000008929148 BAND = 22 Eold = -3.386038036058 Enew = -3.386046892099 Ediff = 0.000008856041 BAND = 23 Eold = -3.128533728542 Enew = -3.128542232627 Ediff = 0.000008504085 BAND = 24 Eold = -2.807235107056 Enew = -2.807244270754 Ediff = 0.000009163697 BAND = 25 Eold = -2.352542057965 Enew = -2.352551982772 Ediff = 0.000009924807 BAND = 26 Eold = 1.058100094236 Enew = 1.058086230328 Ediff = 0.000013863908 BAND = 27 Eold = 1.071416215804 Enew = 1.071401702444 Ediff = 0.000014513360 BAND = 28 Eold = 1.886200346999 Enew = 1.886186397760 Ediff = 0.000013949239 BAND = 29 Eold = 1.918409583309 Enew = 1.918393892770 Ediff = 0.000015690539 BAND = 30 Eold = 2.044806027291 Enew = 2.044790520886 Ediff = 0.000015506405 BAND = 31 Eold = 2.858644037009 Enew = 2.858627427481 Ediff = 0.000016609528 BAND = 32 Eold = 3.023422935698 Enew = 3.023405466722 Ediff = 0.000017468976 after SDDIAG IK = 2 *** ITR # 9 CONVERGENCE OF THE POTENTIAL IS ** 0.4384572D-08 Local SCF potential has been stored! Fourier components of eigen values Fourier components of occupation #s IB EIG CONV' SIN(ROT) OCC K VECTOR 1 -0.1767767 0.0000000 0.0000000 CARTESIAN BAND (EV) 1 -0.1194229E+02 -0.1194230E+02 0.1128741E-04 1.000 BAND (EV) 2 -0.1173677E+02 -0.1173678E+02 0.1126335E-04 1.000 BAND (EV) 3 -0.1139952E+02 -0.1139953E+02 0.1130303E-04 1.000 BAND (EV) 4 -0.1094664E+02 -0.1094665E+02 0.1127899E-04 1.000 BAND (EV) 5 -0.1040212E+02 -0.1040213E+02 0.1142534E-04 1.000 BAND (EV) 6 -0.9880851E+01 -0.9880863E+01 0.1181483E-04 1.000 BAND (EV) 7 -0.7460151E+01 -0.7460160E+01 0.9053475E-05 1.000 BAND (EV) 8 -0.6972512E+01 -0.6972523E+01 0.1022671E-04 1.000 BAND (EV) 9 -0.6220351E+01 -0.6220362E+01 0.1101541E-04 1.000 BAND (EV) 10 -0.5521194E+01 -0.5521205E+01 0.1076129E-04 1.000 BAND (EV) 11 -0.4975474E+01 -0.4975484E+01 0.9789291E-05 1.000 BAND (EV) 12 -0.4718124E+01 -0.4718131E+01 0.7507333E-05 1.000 BAND (EV) 13 -0.4560172E+01 -0.4560181E+01 0.8773957E-05 1.000 BAND (EV) 14 -0.4256176E+01 -0.4256185E+01 0.8969402E-05 1.000 BAND (EV) 15 -0.3982455E+01 -0.3982465E+01 0.1012291E-04 1.000 BAND (EV) 16 -0.3643813E+01 -0.3643823E+01 0.9496971E-05 1.000 BAND (EV) 17 -0.3083376E+01 -0.3083384E+01 0.8305763E-05 1.000 BAND (EV) 18 -0.3076691E+01 -0.3076701E+01 0.9981323E-05 1.000 BAND (EV) 19 -0.2906772E+01 -0.2906781E+01 0.8609572E-05 1.000 BAND (EV) 20 -0.2633824E+01 -0.2633833E+01 0.9172090E-05 1.000 BAND (EV) 21 -0.2496679E+01 -0.2496690E+01 0.1095432E-04 1.000 BAND (EV) 22 -0.2286861E+01 -0.2286871E+01 0.9981930E-05 1.000 BAND (EV) 23 -0.1917139E+01 -0.1917150E+01 0.1096872E-04 1.000 BAND (EV) 24 -0.1820786E+01 -0.1820799E+01 0.1211910E-04 1.000 BAND (EV) 25 -0.1641748E+01 -0.1641759E+01 0.1186369E-04 1.000 BAND (EV) 26 0.4409057E+00 0.4408919E+00 0.1378167E-04 0.000 BAND (EV) 27 0.6570369E+00 0.6570231E+00 0.1384770E-04 0.000 BAND (EV) 28 0.9156943E+00 0.9156803E+00 0.1399779E-04 0.000 BAND (EV) 29 0.1306089E+01 0.1306075E+01 0.1404878E-04 0.000 BAND (EV) 30 0.1398285E+01 0.1398272E+01 0.1269460E-04 0.000 BAND (EV) 31 0.1742063E+01 0.1742049E+01 0.1416237E-04 0.000 BAND (EV) 32 0.2251599E+01 0.2251584E+01 0.1499327E-04 0.000 K VECTOR 2 0.0000000 0.3061862 0.0000000 CARTESIAN BAND (EV) 1 -0.1061736E+02 -0.1061737E+02 0.1124711E-04 1.000 BAND (EV) 2 -0.1043735E+02 -0.1043736E+02 0.1123798E-04 1.000 BAND (EV) 3 -0.1014350E+02 -0.1014352E+02 0.1126868E-04 1.000 BAND (EV) 4 -0.9753107E+01 -0.9753118E+01 0.1126188E-04 1.000 BAND (EV) 5 -0.9283361E+01 -0.9283372E+01 0.1103842E-04 1.000 BAND (EV) 6 -0.8783279E+01 -0.8783289E+01 0.1071698E-04 1.000 BAND (EV) 7 -0.8320013E+01 -0.8320023E+01 0.1047689E-04 1.000 BAND (EV) 8 -0.7833060E+01 -0.7833070E+01 0.1039819E-04 1.000 BAND (EV) 9 -0.7435089E+01 -0.7435099E+01 0.1007425E-04 1.000 BAND (EV) 10 -0.7088141E+01 -0.7088150E+01 0.9631495E-05 1.000 BAND (EV) 11 -0.6742780E+01 -0.6742789E+01 0.9490429E-05 1.000 BAND (EV) 12 -0.6440403E+01 -0.6440412E+01 0.9394589E-05 1.000 BAND (EV) 13 -0.4969768E+01 -0.4969775E+01 0.6533389E-05 1.000 BAND (EV) 14 -0.4891489E+01 -0.4891496E+01 0.7623800E-05 1.000 BAND (EV) 15 -0.4824838E+01 -0.4824844E+01 0.5730778E-05 1.000 BAND (EV) 16 -0.4549620E+01 -0.4549627E+01 0.6995000E-05 1.000 BAND (EV) 17 -0.4490859E+01 -0.4490866E+01 0.7038639E-05 1.000 BAND (EV) 18 -0.4427944E+01 -0.4427951E+01 0.6633838E-05 1.000 BAND (EV) 19 -0.4147007E+01 -0.4147014E+01 0.7091387E-05 1.000 BAND (EV) 20 -0.3998109E+01 -0.3998116E+01 0.7341460E-05 1.000 BAND (EV) 21 -0.3796350E+01 -0.3796359E+01 0.8929148E-05 1.000 BAND (EV) 22 -0.3386038E+01 -0.3386047E+01 0.8856041E-05 1.000 BAND (EV) 23 -0.3128534E+01 -0.3128542E+01 0.8504085E-05 1.000 BAND (EV) 24 -0.2807235E+01 -0.2807244E+01 0.9163697E-05 1.000 BAND (EV) 25 -0.2352542E+01 -0.2352552E+01 0.9924807E-05 1.000 BAND (EV) 26 0.1058100E+01 0.1058086E+01 0.1386391E-04 0.000 BAND (EV) 27 0.1071416E+01 0.1071402E+01 0.1451336E-04 0.000 BAND (EV) 28 0.1886200E+01 0.1886186E+01 0.1394924E-04 0.000 BAND (EV) 29 0.1918410E+01 0.1918394E+01 0.1569054E-04 0.000 BAND (EV) 30 0.2044806E+01 0.2044791E+01 0.1550641E-04 0.000 BAND (EV) 31 0.2858644E+01 0.2858627E+01 0.1660953E-04 0.000 BAND (EV) 32 0.3023423E+01 0.3023405E+01 0.1746898E-04 0.000 **** CPU TIME AFT FRPRMN: 25.2690401 SEC ** EWALDY: IMX JMX KMX = 12 12 2 GCUT= 5468.7500000 NG= 681 NG EFFICIENT= 150.7964630 IMAX= 11 JMAX= 11 KMAX= 1 *** NONLOCF: EBND = -0.10846D+02 **** ELECTF: AFTER 25.4396811 SEC ****** TOTAL ENERGY: ETOT = -0.4877476863D+02 HR -0.9754953726D+02 RYD ****** ESELF = 0.5052927104D+01 HR ****** EWA = 0.1842936419D+03 HR ****** ELOCAL = -0.4853382583D+03 HR ****** EXC = -0.1499300091D+02 HR ****** EH = 0.2318318125D+03 HR ****** EKINE = 0.1900618715D+02 HR ****** ENL = 0.1137192202D+02 HR ****** TOTAL FORCE: NEGATIVE (HARTREE/AU): 1 -0.0003945 0.0000226 0.0008991 2 0.0004894 -0.0000142 -0.0004604 3 -0.0003746 -0.0000244 -0.0003240 4 0.0006687 0.0000214 0.0000361 5 -0.0003102 0.0000026 0.0005971 6 -0.0007008 0.0000364 0.0081222 7 0.0003945 -0.0000226 -0.0008991 8 -0.0004894 0.0000142 0.0004604 9 0.0003746 0.0000245 0.0003240 10 -0.0006687 -0.0000214 -0.0000361 11 0.0003102 -0.0000027 -0.0005971 12 0.0007008 -0.0000364 -0.0081222 13 -0.0006025 0.0000554 -0.0082485 14 0.0006025 -0.0000554 0.0082485 **** CPU TIME END OF PSPW: 25.4397860 SEC