[CPMD-list] INFORM THE PROGRAMER ??

[John Kofi Dogbe]

Hi All,

I'm having a hard time doing a single point calculation on di-methylamine
(final results are intended for another work/job). Below is my input and
part of my partial output file:

&INFO
Di-methylamine, NH(CH3)2 - single point calculations
Vanderbilt pseudopotentials, BLYP FUCTIONAL
&END

&CPMD
 OPTIMIZE GEOMETRY XYZ
 HESSIAN UNITY
 ODIIS NO_RESET=50
  5
 CONVERGENCE INITIAL
  1.0d-5
 CONVERGENCE ORBITAL
  1.0d-8
 CONVERGENCE GEOMETRY
  1.0d-5
 CONVERGENCE ADAPT
  0.01
 CONVERGENCE ENERGY
  0.02
 MAXSTEP
  1000
 STRUCTURE BONDS ANGLES
&END

&DFT
 FUNCTIONAL BLYP
 GC-CUTOFF
  5.0e-06
&END

&SYSTEM
 SYMMETRY
  0
 POISSON SOLVER TUCKERMAN
 CELL
  108.00 1.00 1.00 0.00 0.00 0.00
 CHARGE
  0
 DUAL
  5.0
 CUTOFF
  30
&END

&ATOMS
*N_VDB_BLYP.psp  FORMATTED
 LMAX=P
   1
  4.732506    5.392217    4.593583

*C_VDB_BLYP.psp FORMATTED
 LMAX=P
   2
  7.269313    5.392217    3.608912
  3.490086    3.207349    3.550648

*H_VDB_BLYP.psp FORMATTED
 LMAX=S
   7
  3.847275    6.948947    3.850485
  8.291736    3.766020    4.347249
  7.207729    5.288826    1.554521
  8.226937    7.121803    4.180307
  4.370045    1.500000    4.289318
  1.500000    3.234871    4.073906
  3.660636    3.234871    1.500000
&END

---> output (tail end)
****************************************************************
 *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
 *     N     14.0067   1.2000   NO              VANDERBILT      *
 *     C     12.0112   1.2000   NO              VANDERBILT      *
 *     H      1.0080   1.2000   NO              VANDERBILT      *
 ****************************************************************


 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
     0  873773 9769781     216   13925   69609       5       1
     1  873782 9770058     216   13924   69608       5       1
  GORDER| PROGRAMING ERROR. INFORM THE PROGRAMER


 PROGRAM STOPS IN SUBROUTINE GORDER| ERROR IN G-VEC ORDERING (NHG) [PROC=
0]
p0_19348:  p4_error: : 999

Earlier on, the job failed because it could allocated a certain number
words of memory. I have 1G of memmory in each node (except for 1 with
512MB). Ok. Any ideas what is going on here?

thank you.
John.
--
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