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I am attempting to calculate the binding energy of a molecule on a Au surface. I would like to include the effects of van der Waals interactions using the Tkatchenko-Scheffler vdW method (TSvdW). From what I understand this requires VASP 5.3.3, the tag IVDW=2 in INCAR, and the POTCAR files to be the latest version (POTCAR.5). I have successfully used TSvdW on another system (involving Au only).

However, with this system, after electronic convergence is reached and during the van der waals calculation I get the following error message printed out many times to stdout:

CORE_WAVE_FKT: solution not found within 1000 attempts
n= 1 l= 0 j= 0.0 energy interval: -1741.54572800 -0.00001000

I think this error message occurs during the computation of the radial charge distribution for a neutral atom. The traceback for where this error occurs should look something like weight_charge -> DFATOM2 -> DFSOLVE -> CORE_WAVE_FKT.

I get this error with the gamma point version of VASP, as well as the regular version.

Here is my INCAR:

ALGO=fast
NELMIN=4
GGA=PS

IBRION=3
POTIM=0
IOPT=2
MAXMOVE=0.2
FDSTEP=0.01
EDIFF=1e-6
EDIFFG=-0.01
NSW=1000

ISIF=0
ISYM=0
LCHARG=.FALSE.
LWAVE=.FALSE.

LREAL=Auto
NCORE=12
NSIM=4
LPLANE=.TRUE.

IVDW=2
VDW_RADIUS=30
VDW_SR=0.94
VDW_D=20

Here is the top part of my POSCAR:
Au C H N O
1.00000000000000
14.4249783362055712 0.0000000000000000 0.0000000000000000
7.2124891681027856 12.4923976881942078 0.0000000000000000
0.0000000000000000 0.0000000000000000 27.0667672948810143
Au C H N O
100 7 17 3 1
<span class='smallblacktext'>[ Edited ]</span>

I have got the same error while trying to find NMR parameters using vasp 5.3.5:

CORE_WAVE_FKT: solution not found within 1000 attempts
n= 1 l= 0 j= 0.0 energy interval: -88410.65734800 -0.00001000
Aborting ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 31 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------

CORE_WAVE_FKT: solution not found within 1000 attempts
n= 2 l= 0 j= 0.0 energy interval: -190.69584690 -0.00001000
Aborting ...

This is the incar file:
ISTART = 0
ICHARG = 2
LCHIMAG = .TRUE.
ENCUT = 400.0
EDIFF = 1E-10
ISMEAR = -5
PREC = High
DQ = 0.001
ICHIBARE = 1
LNMR_SYM_RED = .TRUE.
NSLPLINE = .TRUE.
LREAL = A
NBANDS = 976
LEFG = .TRUE.
QUAD_EFG = 200 146.6 -220
LHYPERFINE = .TRUE.
NGYROMAG = 3.8 6.97 7.11
NPAR = 16


I appreciate your comments.