[molpro-user] ERROR IN WRITE_DUMP: TOO MANY ENTRIES IN RECORD 8100.2 WHEN WRITING DENSITY/TRANSITION SET= 0

[Andy May]

Satrajit,

I can not comment about the problem itself (1), but regarding (2), the 
binaries were built at PL0 and so this fix will not be available in 
binary versions. New binaries will be rebuilt when an official PL1 ia 
released. If you have access to the source code I'm confused why you 
would chose a trial binary instead of the full binary.

Best wishes,

Andy

On 28/09/12 09:41, Dr. Satrajit Adhikari wrote:
>
> Dear Professor Werner,
>
>      As per your suggestion, we have tried the following ways to get rid
> of the problem:
>
>      1. We replaced the "citrdm.F" file you sent in to Molpro/src/mrci and
> then we run "make" command in the base Molpro directory, but still the same
> problem persists.
>
>      2. We have install the latest molpro 2012 (trial) version in a computer
> node and run the job, but this also could not solve the problem.
>
>      Let me remind you once again about the error:
>
>      When we performed the DDR calculations for non adiabatic coupling
> between less or equal to ten (10) electronic states, Molpro can provide
> the results without any difficulties, but in case, we add one more state
> to carry out the same DDR calculations, it gives the following error:
>
> "?ERROR IN WRITE_DUMP: TOO MANY ENTRIES IN RECORD    8100.2  WHEN WRITING
> DENSITY/TRANSITION SET= 0"
>
>      As it is mandatory for DDR to store the density matrices for normal
> as well as displaced geometries in 8000.2, 8100.2 and 8200.2 locations,
> respectively, it appears that the problem might be due to the insufficient
> space in those locations.
>
>      I am looking forward for your suggestion.
>
> With regards,
> Satrajit Adhikari
>
>
>> Dear Dr. Adhikari,
>> could you please try if it works with the attached file citrdm.F? We have
>> recently
>> fixed a similar problem in this file, which might be responsible also for
>> your error.
>> Please copy this into Molpro/src/mrci and then do "make" in the base
>> Molpro directory.
>> This file is already included in the "highly build" of 2012.1, which can
>> be downloaded
>> from the Molpro Web page (but then you would need to reinstall the whole
>> program).
>> Best regards
>> Joachim Werner
>>
>>
>>
>> --
>> Prof. Hans-Joachim Werner
>> Institute for Theoretical Chemistry
>> University of Stuttgart
>> Pfaffenwaldring 55
>> D-70569 Stuttgart, Germany
>> Tel.: (0049) 711 / 685 64400
>> Fax.: (0049) 711 / 685 64442
>> e-mail: werner at theochem.uni-stuttgart.de
>>
>>
>>
>> Am 27.09.2012 um 10:44 schrieb Dr. Satrajit Adhikari <pcsa at iacs.res.in>:
>>
>>>
>>> Hello,
>>>
>>> We are calculating the non - adiabatic coupling term (NACT) by the DDR
>>> method among the electronic states and such calculation become possible
>>> up to the 10th excited state. When we are trying to calculate the same
>>> coupling between or among 11th or beyond 11th electronic states with
>>> lower states it gives the following error
>>>
>>> ?ERROR IN WRITE_DUMP: TOO MANY ENTRIES IN RECORD    8100.2  WHEN WRITING
>>> DENSITY/TRANSITION SET= 0
>>>
>>> GLOBAL ERROR fehler on processor   0
>>>
>>> The input file is the following:
>>>
>>> -------------------------------------
>>>
>>> basis
>>>
>>> s, NA , 547.6130, 82.06780, 17.69170, 17.54070, 3.793980, 0.906441,
>>> 0.501824, 0.0609458, 0.0244349, 0.008736, 0.00345
>>> c, 1.3, 0.0674911, 0.393505, 0.665605
>>> c, 4.6, -0.111937, 0.254654, 0.844417
>>> c, 7.8, -0.219660, 1.089120
>>> c, 9.9, 1.000000
>>> c, 10.10, 1.000000
>>> c, 11.11, 1.000000
>>> p, NA , 17.54070, 3.793980, 0.906441, 0.501824, 0.0609458, 0.0244349
>>> c, 1.3, 0.128233, 0.471533, 0.604273
>>> c, 4.5, 0.0090665, 0.997202
>>> c, 6.6, 1.000000
>>> d, NA, 0.1
>>> c,1.1 1.000000
>>> end
>>>
>>>
>>>
>>> qs=3.7
>>> dr=0.0001
>>>
>>> rho=0.0
>>> phi=0.0
>>>
>>> qx=rho*cos(phi)
>>> qy=rho*sin(phi)
>>>
>>> x1=-(1/sqrt(3.0d0))*qx-(1/sqrt(3.0d0))*qs
>>> y1=(1/sqrt(3.0d0))*qy
>>> z1=0.0d0
>>> x2=(1/(2.0d0*sqrt(3.0d0)))*qx+1/2*qy+(1/(2.0d0*sqrt(3.0d0)))*qs
>>> y2=1/2*qx-(1/(2.0d0*sqrt(3.0d0)))*qy-1/2*qs
>>> z2=0.0d0
>>> x3=(1/(2.0d0*sqrt(3.0d0)))*qx-1/2*qy+(1/(2.0d0*sqrt(3.0d0)))*qs
>>> y3=-1/2*qx-(1/(2.0d0*sqrt(3.0d0)))*qy+1/2*qs
>>> z3=0.0d0
>>>
>>> SYMMETRY, NOSYM
>>>
>>> ORIENT, NOORIENT
>>>
>>> geomtyp=xyz
>>> geometry= {
>>> 3
>>> This is the geometry input for Na3 in XYZ format
>>> na,x1,y1,z1
>>> na,x2,y2,z2
>>> na,x3,y3,z3
>>> }
>>>
>>> uhf
>>>
>>> {multi;occ,27; wf,33,1,1;state,20; orbital,2140.2}
>>>
>>> {ci;occ,27;wf,33,1,1,0;state,11,1,2,3,4,5,6,7,8,9,10,11; save,6000.2;
>>> dm,8000.2}
>>>
>>> rho11=rho+dr
>>> phi=phi
>>>
>>> qx=rho11*cos(phi)
>>> qy=rho11*sin(phi)
>>>
>>> x1=-(1/sqrt(3.0d0))*qx-(1/sqrt(3.0d0))*qs
>>> y1=(1/sqrt(3.0d0))*qy
>>> z1=0.0d0
>>> x2=(1/(2.0d0*sqrt(3.0d0)))*qx+1/2*qy+(1/(2.0d0*sqrt(3.0d0)))*qs
>>> y2=1/2*qx-(1/(2.0d0*sqrt(3.0d0)))*qy-1/2*qs
>>> z2=0.0d0
>>> x3=(1/(2.0d0*sqrt(3.0d0)))*qx-1/2*qy+(1/(2.0d0*sqrt(3.0d0)))*qs
>>> y3=-1/2*qx-(1/(2.0d0*sqrt(3.0d0)))*qy+1/2*qs
>>> z3=0.0d0
>>>
>>> SYMMETRY, NOSYM
>>>
>>> ORIENT, NOORIENT
>>>
>>> geomtyp=xyz
>>> geometry= {
>>> 3
>>> This is the geometry input for Na3 in XYZ format
>>> na,x1,y1,z1
>>> na,x2,y2,z2
>>> na,x3,y3,z3
>>> }
>>>
>>>
>>> {multi;occ,27; wf,33,1,1;state,20; start,2140.2; orbital,2141.2}
>>>
>>> {ci;occ,27;wf,33,1,1,0;state,11,1,2,3,4,5,6,7,8,9,10,11; save,6001.2;}
>>>
>>> {ci;trans,6000.2,6001.2;
>>> dm,8100.2}
>>>
>>> rho11=rho-dr
>>> phi=phi
>>>
>>> qx=rho11*cos(phi)
>>> qy=rho11*sin(phi)
>>>
>>> x1=-(1/sqrt(3.0d0))*qx-(1/sqrt(3.0d0))*qs
>>> y1=(1/sqrt(3.0d0))*qy
>>> z1=0.0d0
>>> x2=(1/(2.0d0*sqrt(3.0d0)))*qx+1/2*qy+(1/(2.0d0*sqrt(3.0d0)))*qs
>>> y2=1/2*qx-(1/(2.0d0*sqrt(3.0d0)))*qy-1/2*qs
>>> z2=0.0d0
>>> x3=(1/(2.0d0*sqrt(3.0d0)))*qx-1/2*qy+(1/(2.0d0*sqrt(3.0d0)))*qs
>>> y3=-1/2*qx-(1/(2.0d0*sqrt(3.0d0)))*qy+1/2*qs
>>> z3=0.0d0
>>>
>>> SYMMETRY, NOSYM
>>>
>>> ORIENT, NOORIENT
>>>
>>> geomtyp=xyz
>>> geometry= {
>>> 3
>>> This is the geometry input for Na3 in XYZ format
>>> na,x1,y1,z1
>>> na,x2,y2,z2
>>> na,x3,y3,z3
>>> }
>>>
>>> do aa=1,10
>>> {multi;occ,27; wf,33,1,1;state,20; start,2140.2; orbital,2142.2}
>>>
>>> {ci;occ,27;wf,33,1,1,0;state,11,1,2,3,4,5,6,7,8,9,10,11; save,6002.2;}
>>>
>>> {ci;trans,6000.2,6002.2;
>>> dm,8200.2}
>>>
>>> {ddr,dr,2140.2,2141.2,8100.2;
>>> state, 8.1,9.1}
>>> nacme1p=nacme
>>>
>>> {ddr,-dr,2140.2,2142.2,8200.2;
>>> state, 8.1,9.1}
>>> nacme1m=nacme
>>>
>>> {ddr,dr,2140.2,2141.2,8100.2;
>>> state,8.1,10.1}
>>> nacme2p=nacme
>>>
>>> {ddr,-dr,2140.2,2142.2,8200.2;
>>> state,8.1,10.1}
>>> nacme2m=nacme
>>>
>>> {ddr,dr,2140.2,2141.2,8100.2;
>>> state,9.1,10.1}
>>> nacme3p=nacme
>>>
>>> {ddr,-dr,2140.2,2142.2,8200.2;
>>> state,9.1,10.1}
>>> nacme3m=nacme
>>>
>>> {ddr,2*dr
>>> orbital,2140.2,2141.2,2142.2;
>>> density,8000.2,8100.2,8200.2;
>>> state,8.1,9.1}
>>> nacme2_1=nacme
>>>
>>> {ddr,2*dr
>>> orbital,2140.2,2141.2,2142.2;
>>> density,8000.2,8100.2,8200.2;
>>> state,8.1,10.1}
>>> nacme2_2=nacme
>>>
>>> {ddr,2*dr
>>> orbital,2140.2,2141.2,2142.2;
>>> density,8000.2,8100.2,8200.2;
>>> state,9.1,10.1}
>>> nacme2_3=nacme
>>>
>>> nacmeav1=(nacme1p+nacme1m)*0.5
>>> nacmeav2=(nacme2p+nacme2m)*0.5
>>> nacmeav3=(nacme3p+nacme3m)*0.5
>>>
>>> ---
>>>
>>> Kindly suggest the possible solution of such problem.
>>>
>>> With regards,
>>> Satrajit Adhikari
>>>
>>>
>>> --
>>> Professor
>>> Physical Chemistry Department
>>> I.A.C.S, Jadavpur - 700 032
>>> Office Ph. 03324733542 -ext:454
>>> Home   ph :03324257937
>>>
>>
>>
>
>