[Gausssum-devel] PDOS and COOP from ADF output
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[Gausssum-devel] PDOS and COOP from ADF output
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From: may a. <ma...@ya...> - 2007-01-28 17:52:41
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(INPUT FILE) Create Ag file=C:/ADF2005.01/atomicdata/TZ2P/Ag.4p XC LDA SCF VWN End ALLOWED End Input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2005.01 August 26, 2005 * * ------------------------------------- * * Build 200510031532 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: su...@sc... in...@sc... * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * * *************************** pentium_windows_ifc ***************************** ADF 2005.01 RunTime: Mar20-2005 08:22:56 Silver (TZ2P, 4p frozen) =========================== A T T A C H E D F I L E S =========================== CREATE - Data File: C:/ADF2005.01/atomicdata/TZ2P/Ag.4p Silver (TZ2P, 4p frozen) =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: VWN Gradient Corrections: --- SPIN (restricted / unrestr.) Molecule: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: ATOM Irreducible Representations, including subspecies ------------------------------------------------- S P:x P:y P:z D:z2 D:x2-y2 D:xy D:xz D:yz F:z3 F:z F:xyz F:z2x F:z2y F:x F:y Configuration of Valence Electrons ================================== Occupation Numbers ------------------------------------------------- S 1 P 0 D 10 F 0 ------------------------------------------------- Total: 11 Net Charge: 0 (Nuclei minus Electrons) Preset values for MO occupations will be applied through SCF cycle no. 1000000 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (Ag) ============== Valence Basis Sets: 16 ----------------------- 1 S 34.350000 2 S 16.100000 3 S 10.950000 4 S 5.450000 2 P 20.450000 3 P 9.680000 4 P 4.400000 3 D 11.600000 4 D 1.450000 4 D 2.800000 4 D 4.900000 5 S 0.900000 5 S 1.500000 5 S 2.550000 5 P 1.000000 4 F 2.200000 Frozen Core Shells ------------------ S: 4 P: 3 D: 1 Charge Fitting Sets (for the computation of the Coulomb Potential): 52 ----------------------------------------------------------------------- 1 S 68.700000 2 S 66.620000 3 S 59.280000 4 S 51.320000 5 S 43.970000 5 S 31.250000 6 S 26.690000 6 S 19.490000 7 S 16.640000 7 S 12.420000 7 S 9.280000 8 S 7.930000 8 S 6.030000 8 S 4.580000 9 S 3.920000 9 S 3.030000 9 S 2.330000 9 S 1.800000 2 P 54.800000 3 P 40.610000 4 P 30.040000 5 P 22.380000 6 P 16.820000 7 P 12.760000 7 P 8.500000 8 P 6.510000 8 P 4.440000 9 P 3.430000 9 P 2.390000 3 D 46.900000 4 D 35.080000 5 D 26.390000 6 D 20.020000 7 D 15.320000 7 D 10.280000 8 D 7.940000 8 D 5.460000 9 D 4.250000 9 D 2.980000 4 F 33.000000 5 F 22.270000 6 F 15.300000 7 F 10.680000 7 F 6.560000 8 F 4.650000 8 F 2.940000 5 G 25.100000 5 G 14.690000 6 G 10.430000 6 G 6.370000 7 G 4.590000 7 G 2.900000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== Ag 1 --------------------------------------------------------------------------- Core 0 0 0 0 34.350 1 Core 0 0 0 1 16.100 2 Core 0 0 0 2 10.950 3 Core 0 0 0 3 5.450 4 Core 1 0 0 0 20.450 5 Core 0 1 0 0 20.450 6 Core 0 0 1 0 20.450 7 Core 1 0 0 1 9.680 8 Core 0 1 0 1 9.680 9 Core 0 0 1 1 9.680 10 Core 1 0 0 2 4.400 11 Core 0 1 0 2 4.400 12 Core 0 0 1 2 4.400 13 Core 2 0 0 0 11.600 14 Core 1 1 0 0 11.600 15 Core 1 0 1 0 11.600 16 Core 0 2 0 0 11.600 17 Core 0 1 1 0 11.600 18 Core 0 0 2 0 11.600 19 2 0 0 1 1.450 20 1 1 0 1 1.450 21 1 0 1 1 1.450 22 0 2 0 1 1.450 23 0 1 1 1 1.450 24 0 0 2 1 1.450 25 2 0 0 1 2.800 26 1 1 0 1 2.800 27 1 0 1 1 2.800 28 0 2 0 1 2.800 29 0 1 1 1 2.800 30 0 0 2 1 2.800 31 2 0 0 1 4.900 32 1 1 0 1 4.900 33 1 0 1 1 4.900 34 0 2 0 1 4.900 35 0 1 1 1 4.900 36 0 0 2 1 4.900 37 0 0 0 4 0.900 38 0 0 0 4 1.500 39 0 0 0 4 2.550 40 1 0 0 3 1.000 41 0 1 0 3 1.000 42 0 0 1 3 1.000 43 3 0 0 0 2.200 44 2 1 0 0 2.200 45 2 0 1 0 2.200 46 1 2 0 0 2.200 47 1 1 1 0 2.200 48 1 0 2 0 2.200 49 0 3 0 0 2.200 50 0 2 1 0 2.200 51 0 1 2 0 2.200 52 0 0 3 0 2.200 53 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Serial (non-parallel) program version Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 64.000000 Max memory usage (Mb): 80.000000 Dynamic allocation blocks (Mb): Reals: 1.000000 Integers: 0.500000 Logicals: 0.031250 Strings: 1.500000 ===================== S C F U P D A T E S ===================== Max. nr. of cycles: 100 Convergence criterion: 0.0000000100 secondary criterion: 0.0000000100 Mix parameter (when DIIS does not apply): 0.2000000000 Special mix parameter for the first cycle: 1.0000000000 DIIS (Direct Inversion in Iteration Space) Replace damping when SCF Error is below: 0.5000000000 Apply anyway after SCF cycle: 5 (Max.) nr. of expansion vectors: 10 Upperbound on expansion coefficients: 5.0000000000 (when exceeded, IterationSpace is re-built) 2nd Upperbound on coefficients: 25.0000000000 (when exceeded, simple damping will be used) Automatic ElectronSmearing (in case of problematic SCF convergence) disabled ================= P R E C I S I O N *** (General: NumInt, NeglectFunctionTails, ...) *** ================= NumInt: Target precision: 10.0000000000 ------- Initial precision: 10.0000000000 Min. precision (optimization): 10.0000000000 Neglect Functions: Basis functions: 0.1000000000E-11 ------------------ Fit functions: 0.1000000000E-11 =========================== L I N E A R S C A L I N G =========================== Cut-off radii density fit: 0.1000000000E-13 Overlap cut-off criterion AO matrix elements: 0.1000000000E-11 Cut-offs for Coulomb potential and fitted density:0.1000000000E-13 Cut-off criterion for Coulomb multipole terms: 0.1000000000E-13 1 *************************************************************************************************** *************************** * C O M P U T A T I O N * *************************** Number of elements of the density matrix on this node (used, total): 1431 1431 ==================================================== Numerical Integration : Voronoi Polyhedra (Te Velde) *** (parameters, tests) *** ==================================================== General Accuracy Parameter : 10.00 Symmetry used in the points section: ATOM Summary of the Symmetry Unique Points: -------------------------------------- Nr. of used Symmetry Operators 1 Points in the Atomic Spheres 80 Points in the Atomic Polyhedra 0 Points in the Outer Region 0 ---------------------------------------------------- Total 80 Sum of Weights 114259.875357 Total nr. of points: 80 Nr. of blocks: 1 Block length: 80 Nr. of dummy points: 0 Test of Precision of the Numerical Integration Grid =================================================== Integral of the Total Core Density: 35.99999999562183 Relative Error: -1.216E-10 ===== S C F ===== CYCLE 1 orbitals (Q,E): --------------- S :1...3 ( 1.00 69.6443) ( 0.00 129.4406) ( 0.00 277.1825) P :1...1 ( 0.00 94.7199) D :1...3 (10.00 140.8367) ( 0.00 293.3946) ( 0.00 524.7937) F :1...1 ( 0.00 264.2207) CYCLE 2 d-Pmat mean: 0.87E+00 imax= 25: -0.35E+01 orbitals (Q,E): --------------- S :1...2 ( 1.00 -2.1479) ( 0.00 -0.3653) P :1...1 ( 0.00 -0.2483) D :1...2 (10.00 -4.6672) ( 0.00 -1.0624) F :1...1 ( 0.00 -1.1589) CYCLE 3 d-Pmat mean: 0.75E-01 imax= 35: -0.43E+00 orbitals (Q,E): --------------- S :1...2 ( 1.00 -1.5686) ( 0.00 -0.2239) P :1...1 ( 0.00 -0.1847) D :1...2 (10.00 -3.3548) ( 0.00 -0.5291) F :1...1 ( 0.00 -0.6054) CYCLE 4 d-Pmat mean: 0.74E-01 imax= 37: -0.36E+00 orbitals (Q,E): --------------- S :1...2 ( 1.00 -1.1352) ( 0.00 -0.1211) P :1...1 ( 0.00 -0.1336) D :1...2 (10.00 -2.4093) ( 0.00 -0.2401) F :1...1 ( 0.00 -0.1743) CYCLE 5 d-Pmat mean: 0.16E+00 imax= 40: -0.11E+01 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.2844) ( 0.00 0.0312) P :1...1 ( 0.00 -0.0084) D :1...2 (10.00 -0.5789) ( 0.00 0.2348) F :1...1 ( 0.00 0.8243) CYCLE 6 d-Pmat mean: 0.47E-01 imax= 31: -0.18E+00 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1750) ( 0.00 0.0300) P :1...1 ( 0.00 -0.0247) D :1...2 (10.00 -0.4157) ( 0.00 0.3037) F :1...1 ( 0.00 1.0313) CYCLE 7 d-Pmat mean: 0.32E-01 imax= 35: -0.15E+00 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1627) ( 0.00 0.0335) P :1...1 ( 0.00 -0.0215) D :1...2 (10.00 -0.2747) ( 0.00 0.3254) F :1...1 ( 0.00 1.0657) CYCLE 8 d-Pmat mean: 0.60E-02 imax= 40: 0.25E-01 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1602) ( 0.00 0.0393) P :1...1 ( 0.00 -0.0072) D :1...2 (10.00 -0.3001) ( 0.00 0.3267) F :1...1 ( 0.00 1.0568) CYCLE 9 d-Pmat mean: 0.17E-03 imax= 40: -0.97E-03 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1587) ( 0.00 0.0406) P :1...1 ( 0.00 -0.0061) D :1...2 (10.00 -0.2979) ( 0.00 0.3281) F :1...1 ( 0.00 1.0588) CYCLE 10 d-Pmat mean: 0.29E-05 imax= 39: 0.19E-04 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1587) ( 0.00 0.0406) P :1...1 ( 0.00 -0.0060) D :1...2 (10.00 -0.2978) ( 0.00 0.3281) F :1...1 ( 0.00 1.0588) CYCLE 11 d-Pmat mean: 0.29E-06 imax= 39: 0.21E-05 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1587) ( 0.00 0.0406) P :1...1 ( 0.00 -0.0060) D :1...2 (10.00 -0.2978) ( 0.00 0.3281) F :1...1 ( 0.00 1.0588) CYCLE 12 d-Pmat mean: 0.34E-08 imax= 35: -0.11E-07 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1587) ( 0.00 0.0406) P :1...1 ( 0.00 -0.0060) D :1...2 (10.00 -0.2978) ( 0.00 0.3281) F :1...1 ( 0.00 1.0588) CYCLE 13 d-Pmat mean: 0.60E-10 imax= 39: -0.64E-09 orbitals (Q,E): --------------- S :1...2 ( 1.00 -0.1587) ( 0.00 0.0406) P :1...1 ( 0.00 -0.0060) D :1...2 (10.00 -0.2978) ( 0.00 0.3281) F :1...1 ( 0.00 1.0588) SCF CONVERGED CYCLE 14 1 *************************************************************************************************** ******************* * R E S U L T S * ******************* *** Setting up for NEW gradients in focky *** Using FIT density in focky Orbital Energies, per Irrep and Spin: ====================================== Occup E (au) E (eV) Diff (eV) with prev. cycle ----- -------------------- ------ -------------------------- S 1 1.000 -0.15872621432509E+00 -4.319 5.97E-11 2 0.000 0.40646503526104E-01 1.106 3 0.000 0.55076715228187E+00 14.987 P 1 0.000 -0.60446802679029E-02 -0.164 D 1 10.000 -0.29784317373116E+00 -8.105 6.30E-11 2 0.000 0.32810604985628E+00 8.928 3 0.000 0.25761858108020E+01 70.102 F 1 0.000 0.10587828556009E+01 28.811 Partially Occupied: 1 S -0.15872621432509E+00 HOMO : 1 D -0.29784317373116E+00 LUMO : 1 P -0.60446802679029E-02 Orbital Energies, all Irreps ======================================== Irrep no. (spin) Occup E (au) E (eV) --------------------------------------------------------------------------- D 1 10.00 -0.29784317373116E+00 -8.1047 S 1 1.00 -0.15872621432509E+00 -4.3192 P 1 0.00 -0.60446802679029E-02 -0.1645 S 2 0.00 0.40646503526104E-01 1.1060 D 2 0.00 0.32810604985628E+00 8.9282 S 3 0.00 0.55076715228187E+00 14.9871 F 1 0.00 0.10587828556009E+01 28.8109 D 3 0.00 0.25761858108020E+01 70.1016 Orbital Energies of the Core Orbitals: ====================================== (Note that the atoms are grouped by atomtype, see the labels, and may hence NOT be in input order) AtomType Orbital Atom E (au) E (eV) -------- ------- ---- -------------------- ---------------- Ag 1S 1 -0.90020634963066E+03 -24495.861 2S 1 -0.12979804014874E+03 -3531.984 3S 1 -0.23613637741394E+02 -642.560 4S 1 -0.32164757683016E+01 -87.525 2P 1 -0.12089476226134E+03 -3289.714 3P 1 -0.20080065353629E+02 -546.406 4P 1 -0.20998048738582E+01 -57.139 3D 1 -0.13367479855040E+02 -363.748 ======================================= M U L L I K E N P O P U L A T I O N S ======================================= The survey below gives for each atom: a) the total charge (Z minus electrons) b) the net spin polarization (nr of electrons spin-A minus spin-B) c) for each spin the atomic electron valence density (integrated) per L-value. Atom Charge Spin density S P D F ---- ------ ------------ ------ ------ ------ ------ 1 Ag 0.0000 1.0000 0.0000 10.0000 0.0000 Populations of individual BAS functions ---------------------------------------- 1 Ag -0.0002 -0.0010 0.0029 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0383 0.0575 0.0575 0.0383 0.0575 0.0383 0.1380 0.2070 0.2070 0.1380 0.2070 0.1380 0.6658 0.9987 0.9987 0.6658 0.9987 0.6658 0.4912 0.7368 0.7368 0.4912 0.7368 0.4912 0.0871 0.5766 0.3183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Gross Charges per Atom (Z minus electrons) ========================================== 0.0000 Net Total: 0.00000000 Atom-Atom Population Matrix (off-diagonal elements not doubled) =============================================================== 1 : 11.0000 ============= Dipole Moment *** (Debye) *** ============= Vector : 0.00000000 0.00000000 0.00000000 Magnitude: 0.00000000 This molecular dipole moment is calculated with analytic integration ========================================= Quadrupole Moment (Buckingham convention) *** (a.u.) *** ========================================= quad-xx quad-xy quad-xz quad-yy quad-yz quad-zz 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 This molecular quadrupole moment is calculated with analytic integration =============================================================================== Electrostatic potential at the Nuclei due to valence electrons and other nuclei =============================================================================== Atom Potential ---- --------- 1) Ag 10.08168614 ======================== No memory problems found ======================== Maximum number of active allocate calls: 52 ******************************************************************************* A D F E X I T NORMAL TERMINATION ================= Timing Statistics ================= Total Used : CPU= 0.00 System= 0.00 Elapsed= 6.10 Calls Section ( Mean, Percentage ) --------------------------------------------------------------------------------------------------- 3 >< ................ 0.00 0.00 0.00 0.00 0.05 2.62 1 INIT ................ 0.00 0.00 0.00 0.00 0.33 5.41 1 GEOMET ................ 0.00 0.00 0.00 0.00 1.21 19.84 1 INPUTA ................ 0.00 0.00 0.00 0.00 0.28 4.59 1 MAINSY ................ 0.00 0.00 0.00 0.00 0.22 3.61 1 SYMFIT ................ 0.00 0.00 0.00 0.00 0.05 0.82 1 CORORT ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 SYMORB ................ 0.00 0.00 0.00 0.00 0.06 0.98 1 FITINT ................ 0.00 0.00 0.00 0.00 0.11 1.80 1 CLSMAT ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 ORTHON ................ 0.00 0.00 0.00 0.00 0.11 1.80 1 CRTP12 ................ 0.00 0.00 0.00 0.00 0.44 7.21 1 ETALOW ................ 0.00 0.00 0.00 0.00 0.05 0.82 1 GENPT ................ 0.00 0.00 0.00 0.00 0.39 6.39 1 PTCOR ................ 0.00 0.00 0.00 0.00 0.05 0.82 1 PTBAS ................ 0.00 0.00 0.00 0.00 0.17 2.79 14 FOCKY ................ 0.00 0.00 0.00 0.00 0.08 18.03 14 FOCKTR ................ 0.00 0.00 0.00 0.00 0.01 2.62 14 FOCKNM ................ 0.00 0.00 0.00 0.00 0.00 0.00 14 SDIIS ................ 0.00 0.00 0.00 0.00 0.00 0.00 14 EMERGE ................ 0.00 0.00 0.00 0.00 0.04 9.84 1 COREPS ................ 0.00 0.00 0.00 0.00 0.44 7.21 1 POPAN ................ 0.00 0.00 0.00 0.00 0.00 0.00 1 DEBYE ................ 0.00 0.00 0.00 0.00 0.06 0.98 1 QMPOT ................ 0.00 0.00 0.00 0.00 0.05 0.82 1 EXIT PROCEDURE ......... 0.00 0.00 0.00 0.00 0.06 0.98 Currently Open Files (EXIT00) ==================== Unit Access Format Status Type Ident (file) ------------------------------------------------------- 3 SEQ FORM TRANSP NORMAL LOGFILE ( logfile ) 9 SEQ BINA LOCAL NORMAL $UNKNOWN Buffered I/O statistics ======================= Memory available: 67108864 Number of records fitting in memory: 16225 Input : 1.2% of 5113 *4k bytes Output: 6.1% of 2350 *4k bytes Records from serial files evicted: 0 others evicted: 0 Hash table lookups: 20691 with 0 conflicts ( 0.00%) Workspace Manager statistics ============================ Allocate : 345 Delocate : 181 Relocate : 12 Extend : 1 Find : 80 Available : 19 Check : 3 Hide : 4 Freeze : 4 Print : 1 (All arrays delocated) *************************************************************************************************** (LOGFILE) <Mar20-2005> <08:22:56> ADF 2005.01 RunTime: Mar20-2005 08:22:56 <Mar20-2005> <08:22:56> Silver (TZ2P, 4p frozen) <Mar20-2005> <08:22:56> RunType : CREATE <Mar20-2005> <08:22:57> Net Charge: 0 (Nuclei minus Electrons) <Mar20-2005> <08:22:57> Symmetry : ATOM <Mar20-2005> <08:22:58> >>>> CORORT <Mar20-2005> <08:22:58> >>>> FITINT <Mar20-2005> <08:22:58> >>>> CLSMAT <Mar20-2005> <08:22:58> >>>> ORTHON <Mar20-2005> <08:22:58> >>>> CRTP12 <Mar20-2005> <08:22:58> >>>> GENPT <Mar20-2005> <08:22:59> Acc.Num.Int.= 10.000 <Mar20-2005> <08:22:59> Block Length= 80 <Mar20-2005> <08:22:59> >>>> PTCOR <Mar20-2005> <08:22:59> >>>> PTBAS <Mar20-2005> <08:22:59> >>>> CYCLE <Mar20-2005> <08:22:59> 1 <Mar20-2005> <08:23:00> 2 ErrMat 2.10499184 MaxEl 0.75940574 <Mar20-2005> <08:23:00> 3 ErrMat 6.83581302 MaxEl -2.31805304 <Mar20-2005> <08:23:00> 4 ErrMat 5.66331808 MaxEl -1.88641478 <Mar20-2005> <08:23:00> 5 ErrMat 4.30518708 MaxEl -1.38392948 <Mar20-2005> <08:23:00> 6 ErrMat 0.40896493 MaxEl 0.17175993 <Mar20-2005> <08:23:00> 7 ErrMat 1.07666752 MaxEl 0.35666748 <Mar20-2005> <08:23:00> 8 ErrMat 0.24659049 MaxEl -0.09277050 <Mar20-2005> <08:23:00> 9 ErrMat 0.00457387 MaxEl 0.00186500 <Mar20-2005> <08:23:00> 10 ErrMat 0.00010636 MaxEl 0.00004081 <Mar20-2005> <08:23:00> 11 ErrMat 0.00000626 MaxEl 0.00000266 <Mar20-2005> <08:23:00> 12 ErrMat 0.00000013 MaxEl 0.00000005 <Mar20-2005> <08:23:00> 13 ErrMat 0.00000000 MaxEl 0.00000000 <Mar20-2005> <08:23:00> SCF converged <Mar20-2005> <08:23:01> 14 ErrMat 0.00000000 MaxEl 0.00000000 <Mar20-2005> <08:23:01> Solutions with partially occupied orbitals may not be <Mar20-2005> <08:23:01> lowest in energy. You might consider lowering the <Mar20-2005> <08:23:01> symmetry in the input and explicitly specifying integer <Mar20-2005> <08:23:01> occupations. In that case always check that you obtain <Mar20-2005> <08:23:01> an aufbau solution. <Mar20-2005> <08:23:01> >>>> COREPS <Mar20-2005> <08:23:01> >>>> POPAN <Mar20-2005> <08:23:01> >>>> DEBYE <Mar20-2005> <08:23:02> NORMAL TERMINATION <Mar20-2005> <08:23:02> END (INPUT FILE) UNITS length Angstrom angle Degree END ATOMS ZMATRIX 1 Ag 0 0 0 x1 y1 z1 2 Ag 1 0 0 x2 y2 z2 END GEOVAR x1 0.0 y1 0.0 z1 0.0 x2 2.52 y2 0.0 z2 0.0 END XC LDA SCF VWN END SYMMETRY tol=0.001 SAVE TAPE21 TAPE13 EXCITATION Davidson ALLOWED lowest 10 END SCF iterations 50 converge 1.0e-6 1.0e-3 mixing 0.2 lshift 0.0 diis n=10 ok=0.5 cyc=5 cx=5.0 cxx=10.0 END INTEGRATION 3.0 4.0 4.0 A1FIT 10.0 Fragments Ag t21.Ag End end input ******************************************************************************* * * * ------------------------------------- * * Amsterdam Density Functional (ADF) 2005.01 August 26, 2005 * * ------------------------------------- * * Build 200510031532 * * * * * * ================= * * | | * * | A D F | * * | | * * ================= * * * * * * Online information and documentation: http://www.scm.com * * E-mail: su...@sc... in...@sc... * * * * Scientific publications using ADF results must be properly referenced * * See the User Manuals (or the web site) for recommended citations * * * *************************** pentium_windows_ifc ***************************** ADF 2005.01 RunTime: Mar20-2005 08:23:03 *** (NO TITLE) *** =========================== A T T A C H E D F I L E S =========================== =============================== M O D E L P A R A M E T E R S =============================== DENSITY FUNCTIONAL POTENTIAL (scf) LDA: VWN Gradient Corrections: --- SPIN (restricted / unrestr.) Molecule: Restricted Fragments: Restricted OTHER ASPECTS Relativistic Corrections: --- Core Treatment: Frozen Orbital(s) Electric Field: --- Hyperfine or Zeeman Interaction: --- The current implementation does not support TD-DFT calculations with Spin-Orbit relativistic terms Fragment File(s) ---------------- Ag: file : t21.Ag jobid: ADF 2005.01 RunTime: Mar20-2005 08:22:56 title: Silver (TZ2P, 4p frozen) ************************************ * R U N T Y P E : SINGLE POINT * ************************************ =============== G E O M E T R Y *** Linear Molecule *** =============== ATOMS ===== X Y Z CHARGE (Angstrom) Nucl +Core At.Mass -------------------------- ---------------- ------- 1 Ag 0.0000 0.0000 -1.2600 47.00 11.00 106.9051 2 Ag 0.0000 0.0000 1.2600 47.00 11.00 106.9051 FRAGMENTS ========= Atoms in this Fragment Cart. coord.s (Angstrom) ------------------------------------------------------- 1 Ag 1 Ag 0.000000 0.000000 -1.260000 2 Ag 2 Ag 0.000000 0.000000 1.260000 Interatomic Distance Matrix (Angstrom) -------------------------------------- 1) 0.000 2) 2.520 0.000 ===================================== S Y M M E T R Y , E L E C T R O N S ===================================== Symmetry: D(7D) Irreducible Representations, including subspecies ------------------------------------------------- A1.g A2.g E1.g:1 E1.g:2 E2.g:1 E2.g:2 E3.g:1 E3.g:2 A1.u A2.u E1.u:1 E1.u:2 E2.u:1 E2.u:2 E3.u:1 E3.u:2 Configuration of Valence Electrons ================================== ( determined in the SCF procedure ) Total: 22 Net Charge: 0 (Nuclei minus Electrons) Aufbau principle for MO occupations will be applied through SCF cycle no. 30 Thereafter, the program will assign electrons to MOs that are spatially similar to the occupied MOs in a "reference" cycle ("KeepOrbitals"). The reference cycle is always the PREVIOUS cycle: it will evolve with the SCF procedure. 1 *************************************************************************************************** **************************************** * B U I L D : (Fragments, Functions) * **************************************** ======= S F O s *** (Symmetrized Fragment Orbitals) *** ======= SFOs are linear combinations of (valence) Fragment Orbitals (FOs), such that the SFOs transform as the irreducible representations of the (molecular) symmetry group. Each SFO is therefore characterized by an irrep of the molecule and by a few (or only one) generating FOs. The SFOs constitute a symmetry-adapted basis for the Fock matrix. The MO eigenvector coefficients in this basis provide a direct interpretation of the MOs in terms of Frontier Orbital Theory. The SFOs are combined with auxiliary Core Functions (CFs) to ensure orthogonalization on the (frozen) Core Orbitals (COs). The Core-orthogonalized SFOs (CSFOs) constitute the true Fock basis. The FOs, and hence also the (C)SFOs are combinations of the elementary basis functions (BAS). The basis functions that participate in the description of the SFOs depend on the irrep. The indices of the involved functions are printed below for each irrep. (The complete list of primitive basis functions is printed in another section) Total nr. of (C)SFOs (summation over all irreps) : 56 NOTE: a (C)SFO that is defined as a combination of more than one FO is usually NOT normalized. === A1.g === Nr. of SFOs : 8 Cartesian basis functions that participate in this irrep (total number = 52) : 1 54 2 55 3 56 4 57 7 60 10 63 13 66 19 72 14 17 67 70 38 91 39 92 40 93 43 96 25 78 31 84 37 90 20 23 73 76 26 29 79 82 32 35 85 88 53 106 46 51 99 104 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 21 1.000 -0.159 au Ag 0.71 1 S 1 ( -4.319 eV) 0.71 1 S 2 2 22 -- 0.041 au Ag 0.71 2 S 1 ( 1.106 eV) 0.71 2 S 2 3 23 -- 0.551 au Ag 0.71 3 S 1 ( 14.987 eV) 0.71 3 S 2 4 24 -- -0.006 au Ag 0.71 1 P:z 1 ( -0.164 eV) -0.71 1 P:z 2 5 25 2.000 -0.298 au Ag 0.71 1 D:z2 1 ( -8.105 eV) 0.71 1 D:z2 2 6 26 -- 0.328 au Ag 0.71 2 D:z2 1 ( 8.928 eV) 0.71 2 D:z2 2 7 27 -- 2.576 au Ag 0.71 3 D:z2 1 ( 70.102 eV) 0.71 3 D:z2 2 8 28 -- 1.059 au Ag 0.71 1 F:z3 1 ( 28.811 eV) -0.71 1 F:z3 2 === E1.g:1 === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 22) : 6 59 9 62 12 65 18 71 42 95 24 77 30 83 36 89 52 105 45 50 98 103 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 9 -- -0.006 au Ag 0.71 1 P:y 1 ( -0.164 eV) -0.71 1 P:y 2 2 10 2.000 -0.298 au Ag 0.71 1 D:yz 1 ( -8.105 eV) 0.71 1 D:yz 2 3 11 -- 0.328 au Ag 0.71 2 D:yz 1 ( 8.928 eV) 0.71 2 D:yz 2 4 12 -- 2.576 au Ag 0.71 3 D:yz 1 ( 70.102 eV) 0.71 3 D:yz 2 5 13 -- 1.059 au Ag 0.71 1 F:z2y 1 ( 28.811 eV) -0.71 1 F:z2y 2 === E1.g:2 === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 22) : 5 58 8 61 11 64 16 69 41 94 22 75 28 81 34 87 49 102 44 47 97 100 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 9 -- -0.006 au Ag -0.71 1 P:x 1 ( -0.164 eV) 0.71 1 P:x 2 2 10 2.000 -0.298 au Ag -0.71 1 D:xz 1 ( -8.105 eV) -0.71 1 D:xz 2 3 11 -- 0.328 au Ag -0.71 2 D:xz 1 ( 8.928 eV) -0.71 2 D:xz 2 4 12 -- 2.576 au Ag -0.71 3 D:xz 1 ( 70.102 eV) -0.71 3 D:xz 2 5 13 -- 1.059 au Ag -0.71 1 F:z2x 1 ( 28.811 eV) 0.71 1 F:z2x 2 === E2.g:1 === Nr. of SFOs : 4 Cartesian basis functions that participate in this irrep (total number = 20) : 14 17 67 70 20 23 73 76 26 29 79 82 32 35 85 88 46 51 99 104 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 5 2.000 -0.298 au Ag 0.71 1 D:x2-y2 1 ( -8.105 eV) 0.71 1 D:x2-y2 2 2 6 -- 0.328 au Ag 0.71 2 D:x2-y2 1 ( 8.928 eV) 0.71 2 D:x2-y2 2 3 7 -- 2.576 au Ag 0.71 3 D:x2-y2 1 ( 70.102 eV) 0.71 3 D:x2-y2 2 4 8 -- 1.059 au Ag 0.71 1 F:z 1 ( 28.811 eV) -0.71 1 F:z 2 === E2.g:2 === Nr. of SFOs : 4 Cartesian basis functions that participate in this irrep (total number = 10) : 15 68 21 74 27 80 33 86 48 101 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 3 2.000 -0.298 au Ag 0.71 1 D:xy 1 ( -8.105 eV) 0.71 1 D:xy 2 2 4 -- 0.328 au Ag 0.71 2 D:xy 1 ( 8.928 eV) 0.71 2 D:xy 2 3 5 -- 2.576 au Ag 0.71 3 D:xy 1 ( 70.102 eV) 0.71 3 D:xy 2 4 6 -- 1.059 au Ag 0.71 1 F:xyz 1 ( 28.811 eV) -0.71 1 F:xyz 2 === E3.g:1 === Nr. of SFOs : 1 Cartesian basis functions that participate in this irrep (total number = 4) : 45 50 98 103 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 -- 1.059 au Ag 0.71 1 F:y 1 ( 28.811 eV) -0.71 1 F:y 2 === E3.g:2 === Nr. of SFOs : 1 Cartesian basis functions that participate in this irrep (total number = 4) : 44 47 97 100 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 -- 1.059 au Ag -0.71 1 F:x 1 ( 28.811 eV) 0.71 1 F:x 2 === A2.u === Nr. of SFOs : 8 Cartesian basis functions that participate in this irrep (total number = 52) : 1 54 2 55 3 56 4 57 7 60 10 63 13 66 19 72 14 17 67 70 38 91 39 92 40 93 43 96 25 78 31 84 37 90 20 23 73 76 26 29 79 82 32 35 85 88 53 106 46 51 99 104 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 21 1.000 -0.159 au Ag 0.71 1 S 1 ( -4.319 eV) -0.71 1 S 2 2 22 -- 0.041 au Ag 0.71 2 S 1 ( 1.106 eV) -0.71 2 S 2 3 23 -- 0.551 au Ag 0.71 3 S 1 ( 14.987 eV) -0.71 3 S 2 4 24 -- -0.006 au Ag 0.71 1 P:z 1 ( -0.164 eV) 0.71 1 P:z 2 5 25 2.000 -0.298 au Ag 0.71 1 D:z2 1 ( -8.105 eV) -0.71 1 D:z2 2 6 26 -- 0.328 au Ag 0.71 2 D:z2 1 ( 8.928 eV) -0.71 2 D:z2 2 7 27 -- 2.576 au Ag 0.71 3 D:z2 1 ( 70.102 eV) -0.71 3 D:z2 2 8 28 -- 1.059 au Ag 0.71 1 F:z3 1 ( 28.811 eV) 0.71 1 F:z3 2 === E1.u:1 === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 22) : 5 58 8 61 11 64 16 69 41 94 22 75 28 81 34 87 49 102 44 47 97 100 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 9 -- -0.006 au Ag 0.71 1 P:x 1 ( -0.164 eV) 0.71 1 P:x 2 2 10 2.000 -0.298 au Ag 0.71 1 D:xz 1 ( -8.105 eV) -0.71 1 D:xz 2 3 11 -- 0.328 au Ag 0.71 2 D:xz 1 ( 8.928 eV) -0.71 2 D:xz 2 4 12 -- 2.576 au Ag 0.71 3 D:xz 1 ( 70.102 eV) -0.71 3 D:xz 2 5 13 -- 1.059 au Ag 0.71 1 F:z2x 1 ( 28.811 eV) 0.71 1 F:z2x 2 === E1.u:2 === Nr. of SFOs : 5 Cartesian basis functions that participate in this irrep (total number = 22) : 6 59 9 62 12 65 18 71 42 95 24 77 30 83 36 89 52 105 45 50 98 103 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 9 -- -0.006 au Ag 0.71 1 P:y 1 ( -0.164 eV) 0.71 1 P:y 2 2 10 2.000 -0.298 au Ag 0.71 1 D:yz 1 ( -8.105 eV) -0.71 1 D:yz 2 3 11 -- 0.328 au Ag 0.71 2 D:yz 1 ( 8.928 eV) -0.71 2 D:yz 2 4 12 -- 2.576 au Ag 0.71 3 D:yz 1 ( 70.102 eV) -0.71 3 D:yz 2 5 13 -- 1.059 au Ag 0.71 1 F:z2y 1 ( 28.811 eV) 0.71 1 F:z2y 2 === E2.u:1 === Nr. of SFOs : 4 Cartesian basis functions that participate in this irrep (total number = 10) : 15 68 21 74 27 80 33 86 48 101 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 3 2.000 -0.298 au Ag 0.71 1 D:xy 1 ( -8.105 eV) -0.71 1 D:xy 2 2 4 -- 0.328 au Ag 0.71 2 D:xy 1 ( 8.928 eV) -0.71 2 D:xy 2 3 5 -- 2.576 au Ag 0.71 3 D:xy 1 ( 70.102 eV) -0.71 3 D:xy 2 4 6 -- 1.059 au Ag 0.71 1 F:xyz 1 ( 28.811 eV) 0.71 1 F:xyz 2 === E2.u:2 === Nr. of SFOs : 4 Cartesian basis functions that participate in this irrep (total number = 20) : 14 17 67 70 20 23 73 76 26 29 79 82 32 35 85 88 46 51 99 104 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 5 2.000 -0.298 au Ag -0.71 1 D:x2-y2 1 ( -8.105 eV) 0.71 1 D:x2-y2 2 2 6 -- 0.328 au Ag -0.71 2 D:x2-y2 1 ( 8.928 eV) 0.71 2 D:x2-y2 2 3 7 -- 2.576 au Ag -0.71 3 D:x2-y2 1 ( 70.102 eV) 0.71 3 D:x2-y2 2 4 8 -- 1.059 au Ag -0.71 1 F:z 1 ( 28.811 eV) -0.71 1 F:z 2 === E3.u:1 === Nr. of SFOs : 1 Cartesian basis functions that participate in this irrep (total number = 4) : 44 47 97 100 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 -- 1.059 au Ag 0.71 1 F:x 1 ( 28.811 eV) 0.71 1 F:x 2 === E3.u:2 === Nr. of SFOs : 1 Cartesian basis functions that participate in this irrep (total number = 4) : 45 50 98 103 SFO (index Fragment Generating Expansion in Fragment Orbitals indx incl.CFs) Occup Orb.Energy FragmentType Coeff. Orbital on Fragment -------------------------------------------------------------------------------------- 1 1 -- 1.059 au Ag 0.71 1 F:y 1 ( 28.811 eV) 0.71 1 F:y 2 ================================ (Slater-type) F U N C T I O N S *** (Basis and Fit) *** ================================ Atom Type 1 (Ag) ============== Valence Basis Sets: 16 ----------------------- 1 S 34.350000 2 S 16.100000 3 S 10.950000 4 S 5.450000 2 P 20.450000 3 P 9.680000 4 P 4.400000 3 D 11.600000 4 D 1.450000 4 D 2.800000 4 D 4.900000 5 S 0.900000 5 S 1.500000 5 S 2.550000 5 P 1.000000 4 F 2.200000 Frozen Core Shells ------------------ S: 4 P: 3 D: 1 Charge Fitting Sets (for the computation of the Coulomb Potential): 52 ----------------------------------------------------------------------- 1 S 68.700000 2 S 66.620000 3 S 59.280000 4 S 51.320000 5 S 43.970000 5 S 31.250000 6 S 26.690000 6 S 19.490000 7 S 16.640000 7 S 12.420000 7 S 9.280000 8 S 7.930000 8 S 6.030000 8 S 4.580000 9 S 3.920000 9 S 3.030000 9 S 2.330000 9 S 1.800000 2 P 54.800000 3 P 40.610000 4 P 30.040000 5 P 22.380000 6 P 16.820000 7 P 12.760000 7 P 8.500000 8 P 6.510000 8 P 4.440000 9 P 3.430000 9 P 2.390000 3 D 46.900000 4 D 35.080000 5 D 26.390000 6 D 20.020000 7 D 15.320000 7 D 10.280000 8 D 7.940000 8 D 5.460000 9 D 4.250000 9 D 2.980000 4 F 33.000000 5 F 22.270000 6 F 15.300000 7 F 10.680000 7 F 6.560000 8 F 4.650000 8 F 2.940000 5 G 25.100000 5 G 14.690000 6 G 10.430000 6 G 6.370000 7 G 4.590000 7 G 2.900000 BAS: List of all Elementary Cartesian Basis Functions ===================================================== The numbering in the list below (to the right of the function characteristics) is referred to in print-outs of MO eigenvectors and Mulliken populations in the BAS representation (as contrasted to the SFO representation). Notes: 1. The functions are characterized by a polynomial prefactor (powers of x,y,z and r) and an exponential decay factor alpha. 2. Since the basis sets are specific for an atom TYPE, the individual functions occur on all atoms of that type. 3. The word 'Core' in the left margin signals that it is a Core Function (CF) : not a degree of freedom in the valence set, but only used to ensure orthogonalization of the other valence basis functions on the frozen Core Orbitals. (power of) X Y Z R Alpha on Atom ========== ===== ========== Ag 1 2 --------------------------------------------------------------------------- Core 0 0 0 0 34.350 1 54 Core 0 0 0 1 16.100 2 55 Core 0 0 0 2 10.950 3 56 Core 0 0 0 3 5.450 4 57 Core 1 0 0 0 20.450 5 58 Core 0 1 0 0 20.450 6 59 Core 0 0 1 0 20.450 7 60 Core 1 0 0 1 9.680 8 61 Core 0 1 0 1 9.680 9 62 Core 0 0 1 1 9.680 10 63 Core 1 0 0 2 4.400 11 64 Core 0 1 0 2 4.400 12 65 Core 0 0 1 2 4.400 13 66 Core 2 0 0 0 11.600 14 67 Core 1 1 0 0 11.600 15 68 Core 1 0 1 0 11.600 16 69 Core 0 2 0 0 11.600 17 70 Core 0 1 1 0 11.600 18 71 Core 0 0 2 0 11.600 19 72 2 0 0 1 1.450 20 73 1 1 0 1 1.450 21 74 1 0 1 1 1.450 22 75 0 2 0 1 1.450 23 76 0 1 1 1 1.450 24 77 0 0 2 1 1.450 25 78 2 0 0 1 2.800 26 79 1 1 0 1 2.800 27 80 1 0 1 1 2.800 28 81 0 2 0 1 2.800 29 82 0 1 1 1 2.800 30 83 0 0 2 1 2.800 31 84 2 0 0 1 4.900 32 85 1 1 0 1 4.900 33 86 1 0 1 1 4.900 34 87 0 2 0 1 4.900 35 88 0 1 1 1 4.900 36 89 0 0 2 1 4.900 37 90 0 0 0 4 0.900 38 91 0 0 0 4 1.500 39 92 0 0 0 4 2.550 40 93 1 0 0 3 1.000 41 94 0 1 0 3 1.000 42 95 0 0 1 3 1.000 43 96 3 0 0 0 2.200 44 97 2 1 0 0 2.200 45 98 2 0 1 0 2.200 46 99 1 2 0 0 2.200 47 100 1 1 1 0 2.200 48 101 1 0 2 0 2.200 49 102 0 3 0 0 2.200 50 103 0 2 1 0 2.200 51 104 0 1 2 0 2.200 52 105 0 0 3 0 2.200 53 106 1 *************************************************************************************************** *********************** * T E C H N I C A L * *********************** ============================================================= P A R A L L E L I Z A T I O N and V E C T O R I Z A T I O N ============================================================= Serial (non-parallel) program version Maximum vector length in NumInt loops: 128 =============== I O vs. C P U *** (store numerical data on disk or recalculate) *** =============== Basis functions: recalculate when needed Fit functions: recalculate when needed IO buffersize (Mb): 64.000000 Max memory usage (Mb): 80.000000 Dynamic allocation blocks (Mb): Reals: 1.000000 Integers: 0.500000 Logicals: 0.0... 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