internal ERROR: DEPLE: IRDMAX must be increased to 0

[Danny]

I get this error using vasp 5.2.11.
I have finnished the same calculation in a normal way, but when I increase the NGXF, NGYF and NGZF in get this error. (the values are of the order 600-900, and need to be this big, since I require a very dens grid for what I want to do afterward)

I tried setting LREAL=Auto, but that doenst change a thing, and when I set IRMAX and IRDMAX nothing changes.

when I grep for this keyword in the OUTCAR I find IRMAX=2091 and IRDMAX = -31490

What do I need to do to fix this problem?

Kind regards
Danny

[Danny]

The output looks like this:
(ignore the warning, we tested it for that machine, and it is wrong)

Code: Select all

 running on  128 total cores
 distrk:  each k-point on  128 cores,    1 groups
 distr:  one band on  128 cores,    1 groups
 using from now: INCAR
 vasp.5.3.3 18Dez12 (build Mar 07 2013 13:47:14) complex

 POSCAR found type information on POSCAR  C  H  N  O  S
 POSCAR found :  5 types and     646 ions
 scaLAPACK will be used

 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend that you set                      |
|        NPAR = 4 - approx SQRT( number of cores)                             |
|      (number of cores/NPAR must be integer)                                 |
|      This setting will greatly improve the performance of VASP for DFT.     |
|      The default NPAR=number of cores might be grossly inefficient          |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing.                                                   |
|      Unfortunately you need to use the default for hybrid, GW and RPA       |
|      calculations.                                                          |
|                                                                             |
 -----------------------------------------------------------------------------

 LDA part: xc-table for Ceperly-Alder, standard interpolation
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ...
 WAVECAR not read
 internal ERROR: DEPLE:  IRDMAX must be increased to           0
 internal ERROR: DEPLE:  IRDMAX must be increased to           0
 internal ERROR: DEPLE:  IRDMAX must be increased to           0
 internal ERROR: DEPLE:  IRDMAX must be increased to           0
 internal ERROR: DEPLE:  IRDMAX must be increased to           0
 internal ERROR: DEPLE:  IRDMAX must be increased to           0
 internal ERROR: DEPLE:  IRDMAX must be increased to           0
 internal ERROR: DEPLE:  IRDMAX must be increased to           0
 internal ERROR: DEPLE:  IRDMAX must be increased to           0
 internal ERROR: DEPLE:  IRDMAX must be increased to           0
 internal ERROR: DEPLE:  IRDMAX must be increased to           0
 internal ERROR: DEPLE:  IRDMAX must be increased to           0
 internal ERROR: DEPLE:  IRDMAX must be increased to           0
 internal ERROR: DEPLE:  IRDMAX must be increased to           0
 internal ERROR: DEPLE:  IRDMAX must be increased to           0
 internal ERROR: DEPLE:  IRDMAX must be increased to           0
 internal ERROR: DEPLE:  IRDMAX must be increased to           0

and in the OUTCAR we see this:

Code: Select all

 grep IRDMAX OUTCAR_500
   max r-space proj   IRMAX =   6245   max aug-charges    IRDMAX= -31490

any suggestions?