[CPMD-list] An error while performing wavefunction optimization

[Nagesh Babu Idupulapati]

Dear all,

while Iam trying to perform wavefunction optimization, Iam getting the  
following error. Iam using version 3.9.2. can someone help me with  
this??

FUNCTION FFTCHK
   THE MINIMAL MESH SIZE IS LARGER THAN          2048  M=        10118
   ADD LARGER MESH VALUES IN FFTCHK
  STOPGM! STACK OF MAIN CALLS:
  STOPGM! CALL      NUMPW


  PROGRAM STOPS IN SUBROUTINE FFTCHK |




MY INPUT FILE :

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

  &SYSTEM
    ANGSTROM
    SYMMETRY
    0
    CELL
    29.0  29.0  17.5  0  0  0
    CUTOFF
    100.0
    CHARGE
    1
  &END

  &ATOMS

  *C_MT_GIA_BLYP   KLEINMAN-BYLANDER
     LMAX=P
     19
     0.00000000    0.00000000    0.00000000
     1.42846103    0.00000000    0.00000000
     2.03032221    1.28925825    0.00000000
     1.23364248    2.41886471   -0.06194811
   -0.14331688    2.28064633   -0.11116520
     3.51217619    1.53752524    0.08011939
   -1.02493803    3.47010791   -0.22800749
     1.27140950   -2.47090258   -0.20965115
     2.15844332   -3.55732775   -0.32460536
     3.41599891   -3.02505487   -0.24084385
     2.03200687   -1.30942995   -0.06464497
     4.70699451   -3.74530014   -0.28126183
   -0.16548473   -2.47329864   -0.18775260
   -0.83835247   -1.23653134    0.01111541
   -2.69268601   -3.76854097   -1.95495105
   -5.85127343   -2.10025012   -1.21386489
   -6.89088106   -2.58581723   -2.21382603
   -6.79389128   -4.10602597   -2.28581857
   -7.02050640   -4.69686958   -0.89611407

  *O_MT_GIA_BLYP  KLEINMAN-BYLANDER
     LMAX=P
     13
    4.32300302    0.74719957    0.44278736
    3.83172693    2.76650779   -0.26880457
   -0.67667270    4.59318430   -0.20074963
   -2.34395632    3.14521835   -0.38622195
    4.80165313   -4.91711141   -0.42872625
    5.73816361   -2.92441660   -0.13392101
  -0.84841590   -3.53606273   -0.35349451
  -2.06437078   -1.12944256    0.14599864
  -2.86840376   -2.47649876   -1.93906892
  -4.96495518   -1.28296799   -1.57450474
  -8.20605607   -4.98019202   -0.57705144
  -6.00590370   -4.85924642   -0.16685763
  -5.88168607   -2.57276358    0.13547053

  *N_MT_GIA_BLYP KLEINMAN-BYLANDER
   LMAX=P
   2
   -0.71889394    1.10272394   -0.07097345
    3.33874707   -1.68648626   -0.08883895
   -6.68087105   -1.98744073   -3.51668561

*Ca_SEMI_BLYP_GIA.psp KLEINMAN-BYLANDER
   LMAX=D LOC=S
  1
  -2.99501843    0.83253917   -0.02974558

*H_GIA_BLYP KLEINMAN-BYLANDER
   LMAX=S
   1
   1.66918773    3.39632409   -0.08428239
   4.77373669    2.88894730   -0.17541479
  -2.82298183    3.97002717   -0.45945814
   1.91681228   -4.59343693   -0.43208288
   6.54999400   -3.42386696   -0.16102304
   4.11541813   -1.08349989    0.07659912
  -1.72200116   -4.08145677   -2.30147356
  -3.54838628   -4.38776008   -2.16815968
  -2.45300063   -4.41708677   -1.08520403
  -7.88084422   -2.31702138   -1.84528535
  -5.87883223   -1.37659627   -3.45583528
  -7.50337294   -1.42708220   -3.68870002
  -7.55180871   -4.48696130   -2.97032498
  -5.80485827   -4.39092935   -2.64462597
  -7.84873442   -5.33302867   -1.44182166
  -3.65568914   -2.24669997   -1.42111693
&END

  &DFT
    NEWCODE
    FUNCTIONAL BLYP
  &END


Regards

Nagesh.

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