Dear all,
I am trying SMEARINGS parameter, here is my INCAR file:
Code: Select all
Lattice Relaxation
NSW = 6 (number of ionic steps)
#ISMEAR = 0 (gaussian smearing method )
#SIGMA = 0.05 (please check the width of the smearing)
IBRION = -1 (Algorithm: 0-MD, 1-Quasi-New, 2-CG)
ISIF = 2 (optimize atomic coordinates and lattice parameters)
EDIFFG = -1.5E-02 (Ionic convergence, eV/A)
PREC = Accurate (Precision level)
POTIM = 0.25000 Default- 0.50
LDIPOL = .TRUE.
IDIOPL = 3
ISMEAR = -3
SMEARINGS = 0 0.03 0 0.05 0 0.1 0 0.2 1 0.2 2 0.2
I am using vasp/6.4.3, but the code is unable to read the SMEARINGS parameter:
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POTCAR: PAW_PBE Pd 04Jan2005
POTCAR: PAW_PBE Se 06Sep2000
Loop over smearing-parameters in INCAR
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error reading item SMEARINGS from file INCAR. |
| Error code was IERR= 5 ... . |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
I checked there is no hidden character or anything at the end of line defining SMEARINGS. Also, I have tried IBRION = 0 (default one) and fewer no. of ismear and sigma pairs, but still no success.
I would really appreciate it if anyone could help with this issue.