[CPMD-list] INFORM THE PROGRAMER ??

[Oleg Yazyev]

Dear John,

I think it doesn't worth to put such a small molecule
in cubic box with huge dimension of 108(!) a.u. Almost
1.E+7 plane waves to represent dansity is really a lot.
Try less, say 25.0 instead of 108.0, and it will work
for sure.

Oleg

JKD> Hi All,

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

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

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

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

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

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

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

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

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


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


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

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

JKD> thank you.
JKD> John.
JKD> --
JKD> **The first is not necessarily the Leader**

JKD> 	"If I have spoken evil, bear witness of the evil:
JKD> 		but if well, why smitest thou me?"
JKD> 				-- Jesus Christ (John, 18:23)
JKD> _______________________________________________
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JKD> http://cpmd.org/mailman/listinfo/cpmd-list


______________________________________________________
Oleg Yazyev
Ecole Polytechnique Fédérale de Lausanne (EPFL)
Institut des Sciences et Ingénierie Chimiques
CH-1015 Lausanne (Switzerland)
Tel.: +41 21 693 9881
E-mail: oleg.yazyev at epfl.ch
WWW: http://icmbcu001.epfl.ch/yazyev/index.html
_______________________________________________________