------- This is CG-code to prepare initial wavefunctions within the compact sphere in G-space needed 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 = 20 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 = ATOM NO. 9 COMMAND = WF OPERATION = INIT NO. 10 COMMAND = CG OPERATION = (5,8,3) NO. 11 COMMAND = SCF OPERATION = 60 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 = FFTWF OPERATION = NO. 17 COMMAND = RMIX OPERATION = 0.03 NO. 18 COMMAND = CONV OPERATION = 1.D-7 NO. 19 COMMAND = MAXFN OPERATION = 0 NO. 20 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 MAKE CHARGE FROM OVERLAP OF ATOM CHARGE WAVEFUNCTION IS CREADTED INTERNALLY #CG STEP IS 5 8 3 #SCF STEP IS 60 PANDEY EXTRAPOLATION SCHEME (R) IS USED WRITE WF TO FILE 23 METAL CASE: NFL NPFL = 25 0 CONTINUATION? KCONT = 0 WFs on FFT grids are saved 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: 0.0003860 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= 14691 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: 0.0056171 SEC PLANE WAVE BASIS SET FOR K = 1: GCUT2= 12.000 RY NG2= 1849 PLANE WAVE BASIS SET FOR K = 2: GCUT2= 12.000 RY NG2= 1876 **** CPU TIME AFT INITPW: 0.0120029 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 PSEUDOPOTENTIAL FOR 2 -TH ATOM: ZV = -1.00 COR AND RC0 = 0.50000D+00 0.66667D-01 0.50000D+00 0.66667D-01 NVST MESH = 1 1000 ++++ PSPOT +++++ J = 1 -2.495044 -2.495044 -2.495044 -2.495044 -2.495044 -2.495043 -2.494999 -2.491442 -1.469831 -0.216366 ***** PRENON: ITY ZO(1) ZO(2) = 2 0.1000D+01 0.0000D+00 *** CHARGE: TOTAL CHARGE : 49.9999999999999 ++++ 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 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 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 PSEUDOPOTENTIAL FOR 2 -TH ATOM: ZV = -1.00 COR AND RC0 = 0.50000D+00 0.66667D-01 0.50000D+00 0.66667D-01 NVST MESH = 1 1000 ++++ PSPOT +++++ J = 1 -2.495044 -2.495044 -2.495044 -2.495044 -2.495044 -2.495043 -2.494999 -2.491442 -1.469831 -0.216366 **** CPU TIME AFT PRENON: 0.5001941 SEC *** CONJUGATE GRADIENT: ******** FRPRMN: ITMAX(SCF) = 60 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 *** ITR # 1 CONVERGENCE OF THE POTENTIAL IS ** 0.1365134D+00 *** ITR # 2 CONVERGENCE OF THE POTENTIAL IS ** 0.4149469D-01 *** ITR # 3 CONVERGENCE OF THE POTENTIAL IS ** 0.5576963D-01 *** ITR # 4 CONVERGENCE OF THE POTENTIAL IS ** 0.4325237D-02 *** ITR # 5 CONVERGENCE OF THE POTENTIAL IS ** 0.1190176D-02 *** ITR # 6 CONVERGENCE OF THE POTENTIAL IS ** 0.5136048D-02 *** ITR # 7 CONVERGENCE OF THE POTENTIAL IS ** 0.4778759D-02 *** ITR # 8 CONVERGENCE OF THE POTENTIAL IS ** 0.1585349D-02 *** ITR # 9 CONVERGENCE OF THE POTENTIAL IS ** 0.4260036D-03 *** ITR # 10 CONVERGENCE OF THE POTENTIAL IS ** 0.2120948D-03 **** FRPRMN: 13.3396671 SEC *** ITR # 11 CONVERGENCE OF THE POTENTIAL IS ** 0.2004637D-04 *** ITR # 12 CONVERGENCE OF THE POTENTIAL IS ** 0.1503185D-04 *** ITR # 13 CONVERGENCE OF THE POTENTIAL IS ** 0.4023101D-05 *** ITR # 14 CONVERGENCE OF THE POTENTIAL IS ** 0.4592260D-05 *** ITR # 15 CONVERGENCE OF THE POTENTIAL IS ** 0.2817827D-05 *** ITR # 16 CONVERGENCE OF THE POTENTIAL IS ** 0.3016641D-05 *** ITR # 17 CONVERGENCE OF THE POTENTIAL IS ** 0.2133470D-05 *** ITR # 18 CONVERGENCE OF THE POTENTIAL IS ** 0.1232960D-05 *** ITR # 19 CONVERGENCE OF THE POTENTIAL IS ** 0.9090913D-06 *** ITR # 20 CONVERGENCE OF THE POTENTIAL IS ** 0.5928605D-06 **** FRPRMN: 20.8092520 SEC *** ITR # 21 CONVERGENCE OF THE POTENTIAL IS ** 0.4364847D-06 *** ITR # 22 CONVERGENCE OF THE POTENTIAL IS ** 0.2618281D-06 *** ITR # 23 CONVERGENCE OF THE POTENTIAL IS ** 0.2281881D-06 *** ITR # 24 CONVERGENCE OF THE POTENTIAL IS ** 0.9713493D-07 Store SCF local potential 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 -0.1197297E+02 0.1811632E-07 0.1501256E-03 1.000 BAND (EV) 2 -0.1175938E+02 0.1691344E-07 0.1520060E-03 1.000 BAND (EV) 3 -0.1141360E+02 0.2046485E-07 0.1657217E-03 1.000 BAND (EV) 4 -0.1095552E+02 0.1756760E-07 0.1594908E-03 1.000 BAND (EV) 5 -0.1040857E+02 0.2136131E-07 0.1738526E-03 1.000 BAND (EV) 6 -0.9888362E+01 0.1674480E-07 0.1642275E-03 1.000 BAND (EV) 7 -0.7459569E+01 0.2597933E-07 0.1904507E-03 1.000 BAND (EV) 8 -0.6976476E+01 0.3226599E-07 0.2263183E-03 1.000 BAND (EV) 9 -0.6224233E+01 0.3183019E-07 0.2003563E-03 1.000 BAND (EV) 10 -0.5522649E+01 0.2568604E-07 0.1982212E-03 1.000 BAND (EV) 11 -0.4980332E+01 0.2470887E-07 0.2143492E-03 1.000 BAND (EV) 12 -0.4718255E+01 0.1835159E-07 0.2184763E-03 1.000 BAND (EV) 13 -0.4560026E+01 0.2158752E-07 0.2304682E-03 1.000 BAND (EV) 14 -0.4236253E+01 0.1566136E-07 0.1963040E-03 1.000 BAND (EV) 15 -0.3958877E+01 0.1940053E-07 0.2032203E-03 1.000 BAND (EV) 16 -0.3653412E+01 0.2482678E-07 0.2338248E-03 1.000 BAND (EV) 17 -0.3085265E+01 0.2410545E-07 0.2141349E-03 1.000 BAND (EV) 18 -0.3068882E+01 0.1451670E-07 0.2001591E-03 1.000 BAND (EV) 19 -0.2881812E+01 0.1440261E-07 0.1789684E-03 1.000 BAND (EV) 20 -0.2596360E+01 0.1325519E-07 0.1964285E-03 1.000 BAND (EV) 21 -0.2484216E+01 0.2158528E-07 0.2151988E-03 1.000 BAND (EV) 22 -0.2240541E+01 0.1201996E-07 0.1612555E-03 1.000 BAND (EV) 23 -0.1866637E+01 0.1328262E-07 0.1776642E-03 1.000 BAND (EV) 24 -0.1789084E+01 0.1560860E-07 0.1729859E-03 1.000 BAND (EV) 25 -0.1596012E+01 0.1237677E-07 0.1608235E-03 1.000 BAND (EV) 26 0.4309124E+00 0.1655667E-07 0.1990539E-03 0.000 BAND (EV) 27 0.6510047E+00 0.1612512E-07 0.2227602E-03 0.000 BAND (EV) 28 0.9217705E+00 0.1638459E-07 0.2292232E-03 0.000 BAND (EV) 29 0.1324326E+01 0.1816770E-07 0.2124018E-03 0.000 BAND (EV) 30 0.1448987E+01 0.2111807E-07 0.2219129E-03 0.000 BAND (EV) 31 0.1778127E+01 0.2790508E-07 0.2545989E-03 0.000 BAND (EV) 32 0.2255016E+01 0.8504946E-07 0.5455802E-03 0.000 K VECTOR 2 0.0000000 0.3061862 0.0000000 CARTESIAN BAND (EV) 1 -0.1063678E+02 0.1632811E-08 0.1054169E-03 1.000 BAND (EV) 2 -0.1044811E+02 0.1177430E-08 0.1039971E-03 1.000 BAND (EV) 3 -0.1014525E+02 0.1802020E-08 0.1063807E-03 1.000 BAND (EV) 4 -0.9750460E+01 0.1541278E-08 0.1056414E-03 1.000 BAND (EV) 5 -0.9278917E+01 0.2482641E-08 0.1075429E-03 1.000 BAND (EV) 6 -0.8778044E+01 0.1496973E-08 0.1052991E-03 1.000 BAND (EV) 7 -0.8310905E+01 0.1507624E-08 0.1047396E-03 1.000 BAND (EV) 8 -0.7819045E+01 0.1149771E-08 0.1043695E-03 1.000 BAND (EV) 9 -0.7419206E+01 0.1265376E-08 0.1043288E-03 1.000 BAND (EV) 10 -0.7074914E+01 0.8955954E-09 0.1033892E-03 1.000 BAND (EV) 11 -0.6729363E+01 0.9245201E-09 0.1029660E-03 1.000 BAND (EV) 12 -0.6428185E+01 0.5350537E-09 0.1017270E-03 1.000 BAND (EV) 13 -0.4999118E+01 0.2756264E-08 0.1111128E-03 1.000 BAND (EV) 14 -0.4932053E+01 0.3498674E-08 0.1139772E-03 1.000 BAND (EV) 15 -0.4831684E+01 0.6666712E-09 0.1019606E-03 1.000 BAND (EV) 16 -0.4569475E+01 0.2416956E-08 0.1099897E-03 1.000 BAND (EV) 17 -0.4490293E+01 0.9151459E-09 0.1029978E-03 1.000 BAND (EV) 18 -0.4427380E+01 0.4060442E-09 0.1011227E-03 1.000 BAND (EV) 19 -0.4129536E+01 0.6135722E-09 0.1016660E-03 1.000 BAND (EV) 20 -0.3989950E+01 0.9031229E-09 0.1032560E-03 1.000 BAND (EV) 21 -0.3824786E+01 0.1509958E-08 0.1046124E-03 1.000 BAND (EV) 22 -0.3395184E+01 0.7978196E-09 0.1024138E-03 1.000 BAND (EV) 23 -0.3113133E+01 0.4744767E-09 0.1014805E-03 1.000 BAND (EV) 24 -0.2784879E+01 0.7213157E-09 0.1021819E-03 1.000 BAND (EV) 25 -0.2323139E+01 0.5098910E-09 0.1012422E-03 1.000 BAND (EV) 26 0.1056637E+01 0.1231449E-08 0.1636948E-03 0.000 BAND (EV) 27 0.1057962E+01 0.8383619E-09 0.1080882E-03 0.000 BAND (EV) 28 0.1901168E+01 0.1115839E-08 0.1196797E-03 0.000 BAND (EV) 29 0.1907608E+01 0.2174290E-08 0.1418082E-03 0.000 BAND (EV) 30 0.2049839E+01 0.4060440E-08 0.1482902E-03 0.000 BAND (EV) 31 0.2873084E+01 0.2815678E-06 0.1712565E-02 0.000 BAND (EV) 32 0.3026356E+01 0.4467246E-06 0.3989880E-02 0.000 **** CPU TIME AFT FRPRMN: 24.3045120 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 = -0.10838D+02 **** ELECTF: AFTER 24.3535590 SEC ****** TOTAL ENERGY: ETOT = -0.4867975154D+02 HR -0.9735950309D+02 RYD ****** ESELF = 0.5052927104D+01 HR ****** EWA = 0.1842936419D+03 HR ****** ELOCAL = -0.4850683943D+03 HR ****** EXC = -0.1499663146D+02 HR ****** EH = 0.2317450508D+03 HR ****** EKINE = 0.1899942511D+02 HR ****** ENL = 0.1129422925D+02 HR ****** TOTAL FORCE: NEGATIVE (HARTREE/AU): 1 -0.0000203 0.0000032 0.0014520 2 0.0001712 0.0000095 -0.0002048 3 -0.0000624 -0.0000051 -0.0000924 4 0.0001677 -0.0000069 -0.0002966 5 0.0002008 0.0000057 -0.0005543 6 -0.0009178 0.0000021 -0.0001172 7 0.0000203 -0.0000032 -0.0014520 8 -0.0001712 -0.0000095 0.0002048 9 0.0000624 0.0000051 0.0000924 10 -0.0001677 0.0000070 0.0002966 11 -0.0002008 -0.0000058 0.0005543 12 0.0009178 -0.0000021 0.0001172 13 -0.0005073 0.0000030 -0.0005740 14 0.0005073 -0.0000030 0.0005740 **** CPU TIME END OF PSPW: 24.3536470 SEC