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| Link | Post Time | Author | Message Excerpt |
|---|---|---|---|
| 232 | 02 Jul 2006, 09:07 AM CEST | scholar | Dear all,
I have some problems when I do RAMAN RESPONSE calculation for some transition metal complexs. It can be given completed result for separate frequncy calculation, but false when adding the Raman kevword. The error information as followed: (KFERR) kfrdnr: Attempt to read too many reals Data iu: 1 cursec/var: NONE % NONE iu: 2 cursec/var: NONE % NONE iu: 3 cursec/var: NONE % NONE iu: 4 cursec/var: NONE % NONE iu: 5 cursec/var: NONE % NONE iu: 6 cursec/var: Freq % Frequencies iu: 7 cursec/var: Freq Symmetry % displace_AAA1 iu: 8 cursec/var: SCF Data % Data iu: 9 cursec/var: Fxc Data % Data ******************************************************************************* ADF EXIT called kfrdnr: Attempt to read too many reals Data ******************************************************************************* ================================== Memory not completely deallocated! ================================== Number of unbalanced allocate calls: 47 Maximum number of active allocate calls: 104 Still allocated: 1 PolarizabilityDriver: cmte ... 12 Still allocated: 2 PolarizabilityDriver: optrot,... Still allocated: 3 initialGeometry%qp00 Still allocated: 4 initialGeometry%gvarvl Still allocated: 5 initialGeometry%mmfree Still allocated: 6 initialGeometry%idfrag Still allocated: 7 initialGeometry%nfrag Still allocated: 8 apolar: apsocc,epsun,gmat Still allocated: 9 PolarizabilityDriver: nsymoc ... 12 Still allocated: 10 initialGeometry%qatyp Still allocated: 11 initialGeometry%atmass Still allocated: 12 initialGeometry%natomt Still allocated: 13 initialGeometry%qftyp Still allocated: 14 PolarizabilityDriver: fomega ... 24 Still allocated: 15 initialGeometry%atmtyp Still allocated: 16 initialGeometry%llatom Still allocated: 17 initialGeometry%inpatm Still allocated: 18 initialGeometry%kmatrx Still allocated: 19 initialGeometry%idgvar Still allocated: 20 initialGeometry%zaxis Still allocated: 21 initialGeometry%xyzatm Still allocated: 22 initialGeometry%zmatrx Still allocated: 23 scangeom%qp00 Still allocated: 24 initialGeometry%idfree Still allocated: 25 scangeom%zmatrx Still allocated: 26 scangeom%zaxis Still allocated: 27 scangeom%xyzatm Still allocated: 28 scangeom%qftyp Still allocated: 29 amol (egradc) Still allocated: 30 geopt(dzdc) Still allocated: 31 geopt(vfree) Still allocated: 32 ScanFrequencies(frqsym) Still allocated: 33 ScanFrequencies(freq...) Still allocated: 34 ScanFrequencies(displ,normalModes) Still allocated: 35 scangeom%atmtyp Still allocated: 36 scangeom%idfrag Still allocated: 37 scangeom%idfree Still allocated: 38 scangeom%idgvar Still allocated: 39 scangeom%inpatm Still allocated: 40 scangeom%kmatrx Still allocated: 41 scangeom%llatom Still allocated: 42 scangeom%mmfree Still allocated: 43 scangeom%natomt Still allocated: 44 scangeom%nfrag Still allocated: 45 scangeom%atmass Still allocated: 46 scangeom%gvarvl Still allocated: 47 scangeom%qatyp ******************************************************************************* A D F E X I T kfrdnr: Attempt to read too many reals Data Current Execution Stack has 9 elements Last to be Executed : ADF Stack of Active SubPrograms: ---------------------------- RESPPREPAR POLDRIVER POLAR DOSINGLEPOINT SCANFREQUENCIES FCONST GEOPT AMOL ADF I try to do it with same keyword for ethylene and get a normal terminated result, if more memories need. the studied complex includes two metal atoms and no more than twenty carbon atoms and some hydrogen atoms. Appreciation fof any help Yuhe |
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Received on 2006-07-03 07:00:01This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET