[CPMD-list] convergence problems with linear response EPRcalculation

[Silviu Zilberman]

Dear Reinout,

Thank you for you reply. Actually the convergence of the ground state 
wavefunction is much tighter:

 ELECTRONIC GRADIENT:
    MAX. COMPONENT =    9.55970E-08         NORM =    2.61605E-09

I converged the wavefunction in a separate calculation and I use it as 
an input to the EPR calculation. The value of 3.0E-4 is just a left-over 
from some earlier calculations. Do you think it affects the linear 
response calculation?

Thanks, Silviu.

Reinout Declerck wrote:
>> CONVERGENCE ORBITALS
>>  3.0d-4
>
> I think it is because the convergence of your ground state 
> wavefunctions is too low. Set the convergence back to its standard 
> value of 1.0d-5.
>
> ----- Original Message ----- From: "Silviu Zilberman" 
> <silviu at Princeton.EDU>
> To: <cpmd-list at cpmd.org>
> Sent: Wednesday, May 17, 2006 10:37 AM
> Subject: [CPMD-list] convergence problems with linear response 
> EPRcalculation
>
>
>> Hi,
>>
>> I've been unsuccessful in converging an EPR linear response 
>> calculation. Below is the input file. The calculation stops with an 
>> error message
>>
>> *** TOO MANY RESETS. EXITING.
>> I tried tweaking the parameters in the &resp section:
>>
>> &RESP
>>  EPR
>>  CG-ANALYTIC
>>  20
>>  CG-FACTOR
>>  0.5
>>  POLAK
>> &END
>>
>>
>> I also tried CG-ANALYTIC=10 and CG-FACTOR=0.7.
>>
>> Are there any other ideas/tricks to make the computation converge?
>>
>> Thanks, Silviu.
>>
>> -------------------------------------------------------------------------------------------------- 
>>
>>
>> INPUT FILE:
>>
>> &CPMD
>> LINEAR RESPONSE
>> RESTART ALL LATEST
>> CONJUGATE GRADIENT ELECTRONS
>> CONVERGENCE ORBITALS
>>  3.0d-4
>>  MAXSTEP
>>   50000
>>  TRAJECTORY XYZ
>>  REAL SPACE WF KEEP
>>  FILEPATH
>>  /pvfs/silviu/EPR_PDT_active
>>  LSD
>> &END
>>
>> &SYSTEM
>>  ANGSTROM
>>  SYMMETRY
>>  1
>>  CELL
>>  13.229425  1.0  1.0  0  0  0
>>  CUTOFF
>>  120.
>>  CHARGE
>>  -2
>>  MULTIPLICITY
>>  2
>> &END
>>
>> &RESP
>>  EPR
>>  CG-ANALYTIC
>>  20
>>  CG-FACTOR
>>  0.5
>>  POLAK
>> &END
>>
>> &ATOMS
>>
>> *Fe-q16
>>    LMAX=D
>>    2
>>        4.59378 6.01722 6.64393
>>        7.25407 5.60785 6.76516
>>
>> *S-q6
>>   LMAX=P
>>   3
>>        6.02759 6.9518 8.24564
>>        6.1248 6.84295 5.07668
>>        9.17715 7.06325 6.72235
>> *O-q6
>>   LMAX=P
>>   4
>>        8.4227 4.13464 8.97638
>>        2.99429 4.85191 8.78731
>>        3.14056 4.55461 4.58191
>>        5.64473 3.18001 6.76378
>> *N-q5
>>   LMAX=P
>>   2
>>        8.58601 3.92803 4.56286
>>        2.46491 8.27062 6.4422
>> *C-q4
>>   LMAX=P
>>   10
>>        5.85625 9.29547 6.58413
>>        6.44051 8.63744 5.3385
>>        6.3696 8.7282 7.90236
>>        8.0854 4.58616 5.40449
>>        7.98264 4.74203 8.07122
>>        3.66034 5.30188 7.93443
>>        3.31794 7.46029 6.51862
>>        10.6484 5.98372 6.66049
>>        5.92112 4.34117 6.73045
>>        3.75089 5.14112 5.39089
>>
>> *H-q1
>>   LMAX=S
>>   9
>>        7.4678 8.82514 7.97528
>>        5.9162 9.27653 8.74375
>>        6.12808 10.3697 6.55365
>>        7.54167 8.73005 5.32463
>>        6.0404 9.1328 4.43948
>>        11.5255 6.6054 6.42739
>>        10.8232 5.48561 7.62698
>>        10.5277 5.22004 5.87937
>>        4.76028 9.23949 6.55651
>> &END
>>
>> &DFT
>>  NEWCODE
>>  FUNCTIONAL PBE
>> &END
>>
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>