Optical properties using VASP-5.2 (gamma-version)

[shaldar]

Hello,

I am running vasp.5.2.12 (gamma version) on semiconductor nano-clusters (nanorods) for optical calculations. I am using LEPSILON = .T. & LRPA = .F. All the other flags related to optical calculations are kept default. The pseudopotentials use PAW-PBE scheme. However, I get following error in the screen output and the run stops. It happens upon the completion of scf-cycle, when code enters into linear-response calculations.

----------------------------------------------------------------------------------------------------------------------------------------------
running on 8 nodes
distr: one band on 8 nodes, 1 groups
vasp.5.2.12 26May11 gamma-only
POSCAR found : 2 types and 114 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 opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: At the moment your POTCAR file does not contain real space |
| projectors, and has to be modified, BUT if you |
| want to do an extremely accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 16 )
WAVECAR not read
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 0.156738843189E+05 0.15674E+05 -0.20229E+05 530 0.809E+02
RMM: 2 0.873088533427E+04 -0.69430E+04 -0.76392E+04 530 0.214E+02
..
..
..
..
RMM: 28 -0.299651962419E+03 -0.17755E-04 -0.35110E-06 90 0.310E-03
1 F= -.29965196E+03 E0= -.29965196E+03 d E =-.314663E-14
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.299652021729E+03 -0.59310E-04 -0.15817E-05 1172 0.875E-03
DAV: 2 -0.299652021982E+03 -0.25345E-06 -0.25006E-06 1096 0.238E-03
DAV: 3 -0.299652021989E+03 -0.64465E-08 -0.59550E-08 648 0.252E-04
Linear response G [H, r] |phi>, progress :
Direction: 1
internal error in LRF_COMMUTATOR: for the gamma-point code, LI must be set to .
FALSE.
internal error in LRF_COMMUTATOR: for the gamma-point code, LI must be set to .
FALSE.
internal error in LRF_COMMUTATOR: for the gamma-point code, LI must be set to .
FALSE.
internal error in LRF_COMMUTATOR: for the gamma-point code, LI must be set to .
FALSE.
internal error in LRF_COMMUTATOR: for the gamma-point code, LI must be set to .
FALSE.
internal error in LRF_COMMUTATOR: for the gamma-point code, LI must be set to .
FALSE.
internal error in LRF_COMMUTATOR: for the gamma-point code, LI must be set to .
FALSE.
internal error in LRF_COMMUTATOR: for the gamma-point code, LI must be set to .
FALSE.
--------------------------------------------
As far as I could understand, "LI" is a logical variable, defined in subroutine elinear_response.f90 . Is it the actual source of error here? If not, then what might be the source of error? I have attached the INCAR file along with this post.

Thanks.

INCAR ---->

SYSTEM = CdSe57

ISTART = 0
INIWAV = 1
NWRITE = 2
LWAVE = .TRUE.
PREC = medium
EDIFF = 1.0E-4
EDIFFG = -0.01

ISMEAR = -1
SIGMA = 0.001

ICHARG = 2
LCHARG = .TRUE.

ISPIN = 1

ISYM = 1

NELMIN = 4
NELM = 80
NELMDL = 0
NBANDS = 530

IBRION = 8
ISIF = 2
NSW = 100
POTIM = 0.4

# ALGO = F
IALGO = 48
LDIAG = .TRUE.

LPETIM = .FALSE.
LREAL = .FALSE.
LORBIT = 1
NPAR = 1
NSIM = 8
LPLANE = .TRUE.

LELF = .FALSE.

LEPSILON = .TRUE.
LRPA = .FALSE.

[admin]

Gamma version does not support optical calculations (LEPSILON=.T.).