[CPMD-list] B3LYP

[Matteo Farnesi]

Dear all,

I'm tryng to use the option FUNCTIONAL B3LYP in a single point calculation.
My system is cubic with PBC (SYMMETRY 1, it seems to me from
initclust.Fthat it should work with this symmetry). The job stops with
the error
message (on IBM SP4, ):


***     RGGEN| SIZE OF THE PROGRAM IS  149135 kBYTES ***

 ************************** SUPERCELL ***************************
 SYMMETRY:                                           SIMPLE CUBIC
 LATTICE CONSTANT(a.u.):                                 19.44528
 CELL DIMENSION:  19.4453  1.0000  1.0000  0.0000  0.0000  0.0000
 VOLUME(OMEGA IN BOHR^3):                              7352.62864
 LATTICE VECTOR A1(BOHR):           19.4453     0.0000     0.0000
 LATTICE VECTOR A2(BOHR):            0.0000    19.4453     0.0000
 LATTICE VECTOR A3(BOHR):            0.0000     0.0000    19.4453
 RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0514     0.0000     0.0000
 RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0514     0.0000
 RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0514
 REAL SPACE MESH:                   108          108          108
 WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
 DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             36372
 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 290994
 ****************************************************************

 ***  RINFORCE| SIZE OF THE PROGRAM IS  153821 kBYTES ***
 ***    FFTPRP| SIZE OF THE PROGRAM IS  159522 kBYTES ***


 PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   0]
Fatal error, aborting.


 PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   5]
Fatal error, aborting.


 PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   3]
Fatal error, aborting.


 PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   7]
Fatal error, aborting.


 PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   2]
Fatal error, aborting.


 PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   4]
Fatal error, aborting.


 PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   1]
Fatal error, aborting.


 PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   6]
Fatal error, aborting.
Job cre.2327 on uranos: received signal ABRT.


My input file is


&CPMD
  OPTIMIZE WAVEFUNCTION
  MAXSTEP
  1000
  LBFGS
  CONVERGENCE ORBITALS
  1.0E-7
  LSD
&END

&SYSTEM
  SYMMETRY
  1
  CELL
  10.290 1 1 0 0 0
  ANGSTROM
  CUTOFF
  70.00
  CHARGE
  -1
&END


&ATOMS
*Si_MT_BLYP.psp  KLEINMAN-BYLANDER
  LMAX=D
 24
7.738016982    6.387709598    3.894469483
.......

*O_GO_BLYP.psp
  LMAX=P
  48
6.572719425    6.710329849    4.935090535
.....
&END

&DFT
FUNCTIONAL B3LYP
&END


have you some suggestions? , thanks in advance

best regards

Matteo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20060911/7316cddc/attachment.html