core level shift

[rashmi]

Dear all,

I am trying to find the band structure for 95 silicon atoms.My Incar file is as follows
:
SYSTEM = Si:
Startparameter for this Run:
NWRITE = 2; LPETIM=F ; write-flag & timer
PREC = Normal
ADDGRID = .TRUE
ISTART = 0 ; job : 0-new 1-cont 2-samecut
ICHARG = 2
NELM = 200; NELMIN = 2; NELMDL = 19
ISPIN = 1
SMASS = -2
INWAV = 1
Electronic Relaxation 1
ENMAX = 150.544; ENMIN = 112.908 eV
LREAL = .FALSE ; real-space projection
ISYM = 0
RWIGS = 1.312
LCHARG=.TRUE

Ionic Relaxation
ENCUT=400
ENAUG=800
EDIFF = 0.0001 ; stoping criterion for IOM
EDIFFG=-0.01
NSW = 200 ; nunber of steps for IOM
IBRION = 2; ionic relax: 0-MD 1-quasi-New 2-CG
ISIF = 3 ; stress and relaxation
POTIM = 0.50 ; time-step for ion-motion

DOS related values:
ISMEAR = 0;SIGMA = 0.1 ; broadening in eV -4-tet -1-fermi 0-gaus

Electronic Relaxation 2
LWAVE = .T ;write WAVECAR
LCHARG = .T ; write WAVECAR
LORBIT=11
IALGO = 48 ; algorithm
LDIAG = .T ; sub-space diagonalisation
NGX=85; NGY=83; NGZ=83; NGXF=75; NGYF=46; NGZF=46
NBANDS = 40 ;

but the simulation result is as shown below

POSCAR found : 0 types and 0 ions
LDA part: xc-table for , standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... 3
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 -0.334875421678E-10 -0.33488E-10 0.00000E+00 1440 0.000E+00
RMM: 2 -0.334875421678E-10 0.00000E+00 0.00000E+00 1440 0.000E+00
RMM: 3 -0.334875421678E-10 0.00000E+00 0.00000E+00 1440 0.000E+00
RMM: 4 -0.334875421678E-10 0.00000E+00 0.00000E+00 1440 0.000E+00
RMM: 5 -0.334875421678E-10 0.00000E+00 0.00000E+00 1275 0.000E+00
RMM: 6 -0.334875421678E-10 0.00000E+00 0.00000E+00 1101 0.000E+00
RMM: 7 -0.334875421678E-10 0.00000E+00 0.00000E+00 995 0.000E+00
RMM: 8 -0.334875421678E-10 0.00000E+00 0.00000E+00 902 0.000E+00
RMM: 9 -0.334875421678E-10 0.00000E+00 0.00000E+00 813 0.000E+00
RMM: 10 -0.334875421678E-10 0.00000E+00 0.00000E+00 741 0.000E+00
RMM: 11 -0.334875421678E-10 0.00000E+00 0.00000E+00 690 0.000E+00
RMM: 12 -0.334875421678E-10 0.00000E+00 0.00000E+00 630 0.000E+00
RMM: 13 -0.334875421678E-10 0.00000E+00 0.00000E+00 577 0.000E+00
RMM: 14 -0.334875421678E-10 0.00000E+00 0.00000E+00 513 0.000E+00
RMM: 15 -0.334875421678E-10 0.00000E+00 0.00000E+00 865 0.000E+00
RMM: 16 -0.334875421678E-10 0.00000E+00 0.00000E+00 719 0.000E+00
RMM: 17 -0.334875421678E-10 0.00000E+00 0.00000E+00 379 0.000E+00
RMM: 18 -0.334875421678E-10 0.00000E+00 0.00000E+00 262 0.000E+00
RMM: 19 -0.334875421678E-10 0.00000E+00 0.00000E+00 209 0.000E+00 0.000E+00
RMM: 20 -0.334875421678E-10 0.00000E+00 0.00000E+00 169 0.000E+00
**** core level shifts not calculated ****
Can any one help me with this core level calculation.Where am I going Wrong please can anyone suggest

[admin]

The reason for the error is that there are no atoms in you cell:
please have a look at the error message
POSCAR found : 0 types and 0 ions
and check for the error in your POSCAR file

[rashmi]

Thanks for your suggetion and my simulation for 95 atoms is running. But if I try to do the same thing for 31 atoms it is showing the following error:
POSCAR found : 1 types and 31 ions

-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection operators |
| So try LREAL= Auto in the INCAR file. |
| Mind: If you want to do an extremely accurate calculations keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------

LDA part: xc-table for Ceperly-Alder, standard interpolation

-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small |
| please check the nearest neigbor list in the OUTCAR file |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |
| |
-----------------------------------------------------------------------------

POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 5
reading WAVECAR
LAPACK: Routine ZPOTRF failed! 3


can you please suggest me some solution