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internal ERROR: DEPLE: IRDMAX must be increased to 0
Posted: Wed Mar 13, 2013 11:57 pm
by 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
internal ERROR: DEPLE: IRDMAX must be increased to 0
Posted: Fri Mar 15, 2013 3:35 pm
by 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?