ICORELEVEL CLNT TAG

[camille]

Dear all,

I am frightened that I don't succeed to get results using ICORELEVEL Tag. I am following the procedure available here : http://cms.mpi.univie.ac.at/vasp/vasp/I ... hifts.html


Here is is my INCAR:
################### ELECTRONIC SCF CALCULATION ######################

PREC = Accurate # Usually Normal for geom. optimisation and Accurate for Etot and DOS calc.
ENCUT = 400 # Cutoff energy of the plane wave basis set (eV)
IALGO = 38 # Algorithm electronic density minimization.

LREAL= False # Auto for geom. opt. and .FALSE. for Etot and DOS calc.
ISYM = 0 Do the calculation without sym.
NELECT = 1818

################### GEOMETRY OPTIMIZATION ######################

IBRION = 2 # Algorithm for the geom. optim.
NSW = 0 # Max. number of iterations / 0 if no geom. optim.
ISIF = 0 # 2 = only atomic positions / 6 = only cell param. / 3 = Full geom. optim.
EDIFFG =-3E-02 # Convergence criterion for Geom. Optim. +:energy (eV) / -:force (eV/A)
# EDIFFG =0.1E-02 # Convergence criterion for Geom. Optim. +:energy (eV) / -:force (eV/A)
NPAR=1
################### DOS SMEARING ######################

ISMEAR = 0 ; sigma = 0.05 # partial occupancy of the wave function (Geom. Optim.)

# ISMEAR = -5 # tetrahedron method with Blochl corrections for DOS or Etot
NEDOS = 1000
# RWIGS = 1.27 0.82 0.37 0.74
EMIN = -20
EMAX = 10
ICORELEVEL = 2
CLNT = X (X is the name of the atom
CLN = 1
CLL = 0
CLZ = 1

.....

Here is my OUTCAR together with the error

INCAR:
POTCAR: PAW_PBE Zn 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE X 08Apr2002

-----------------------------------------------------------------------------
| |
| 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 to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can 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 GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------


POSCAR found type information on POSCAR Zn O H N X
POSCAR found : 5 types and 236 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 to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can 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 GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------

Error reading item 'CLNT' from file INCAR.
Error code was IERR=5 ... . Found N= 0 data.
VASP MPI job : end


So, it seems that CLNT tag (X for me) is not red. Any clue ?

Best,

Camille

[admin]

CLNT = integer, defines atomic species.
e.g. for atomic species 3 1 5 (in POSCAR)
CLNT = 2 defines that shift is calculated for second species.

[camille]

Hey Admin,

Thx for the prompt reply.
I try it ASAP.

Best,

Camille