[CPMD-list] convergence problems with linear response EPR calculation

[Silviu Zilberman]

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