WARNING: CNORMN: search vector ill defined

Message

q365 · #1 Post by **q365** » Tue Apr 21, 2009 5:52 pm

I am trying to run VASP, but I keep getting the following error in the log file:

WARNING: CNORMN: search vector ill defined

In this particular calculation, I am trying to calculate the energy of a nitrogen atom.

Here is the beginning of the log file:

input = POSCAR POTCAR INCAR KPOINTS
output = CONTCAR OUTCAR OSZICAR
-- begin MPICH run --
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.34 5Dec07 complex
POSCAR found : 1 types and 1 ions
LDA part: xc-table for Ceperly-Alder, Vosko type interpolation para-ferro
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 1
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
RMM: 1 0.607900412385E+02 0.60790E+02 -0.10391E+02 14 0.126E+02
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
.
.
.

The calculation will run for days (although it should be ~30 min for a N atom) and I get the following nonsensical energy values from the OUTCAR:

free energy TOTEN = -5354.668023 eV
free energy TOTEN = -3061.579179 eV
free energy TOTEN = -3970.967903 eV
free energy TOTEN = -702.337185 eV
free energy TOTEN = -4490.181609 eV
free energy TOTEN = -436.027469 eV
free energy TOTEN = -1316.956511 eV
free energy TOTEN = -608.005242 eV
free energy TOTEN = -4038.633856 eV
free energy TOTEN = -8517.389795 eV
free energy TOTEN = -14690.604417 eV
free energy TOTEN = -803168.953680 eV
free energy TOTEN = -7318.285125 eV
free energy TOTEN = -12491.585937 eV
free energy TOTEN = -37768.538429 eV
free energy TOTEN = -427.668590 eV

Does anyone have any idea why this is happening?

Thanks!

VASP001 · #2 Post by **VASP001** » Tue Nov 17, 2009 3:31 am

I have met the same question.Waiting for the expert's reply.

VASP001 · #3 Post by **VASP001** » Tue Nov 17, 2009 3:09 pm

I just see the source of the source ,and I find this question is caused by the MPI ,so there is maybe some mistakes in the applying for the MPI .Please look at the INCAR about the aplliance of the MPI .

#4 Post by **admin** » Mon Dec 07, 2009 8:36 am

please show your INPUT files (INCAR,KPOINTS,POSCAR), and
sspecify which POTCARs you use

zyyin · #5 Post by **zyyin** » Sun Dec 13, 2009 1:17 pm

model with Fe atom:
INCAR
SYSTEM =Fe atom
ISART = 0
ENCUT=450.00 ev
NELMDL=5
ISMEAR =0
SIGMA = 0.1

KPOINTS
Automatic mesh
0
Gamma
1 1 1
0 0 0

POSCAR
Fe
15.0
1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 1.00
1
Direct
0 0 0

and use potcar_paw.tar as my pseudopotential lib

zyyin · #6 Post by **zyyin** » Sun Dec 13, 2009 1:18 pm

model with Fe atom:
INCAR
SYSTEM =Fe atom
ISART = 0
ENCUT=450.00 ev
NELMDL=5
ISMEAR =0
SIGMA = 0.1

KPOINTS
Automatic mesh
0
Gamma
1 1 1
0 0 0

POSCAR
Fe
15.0
1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 1.00
1
Direct
0 0 0

and use potcar_paw.tar as my pseudopotential lib

#7 Post by **admin** » Tue Jan 19, 2010 1:26 pm

sorry, I cannot reproduce this behaviour.
Also, the energies you show for a free N atom are completely
wrong, they should be about -0.16 eV (your input) or -2.88 eV (spin polarized ground state) . . Also, the calculation does not kake more than a few seconds on a single CPU PC.
This indicates that sth must be completely wrong with you vasp-installation (or the installation of the librarie, and probably with the installation of your MPI.)
please contact your system administrator.

please note that Fe as well as a single N atom have to be calculated spin-polarized