[CPMD-list] convergence problems with linear response EPRcalculation

[Reinout Declerck]

> 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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