[CPMD-list] about pseudopotential and an error

[whzhang]

cpmd-lDear CPMD users and authors
   I just begin to use CPMD. I want to simulate surface NiAl(110). I only found one kind of pseopotential for atom Ni(Ni_MT_BLYP_NLCC.psp) and then I use Al_MT_GIA_BLYP_NLCC.psp for atom Al. When I perform wavefunciton optimization
the program was stopped .

below is the input file for my calculation and the error reports
&CPMD
    OPTIMIZE WAVEFUNCTION
    MAXSTEP
     100000
    ODIIS
     15
    TIMESTEP
     15.0
    STRUCTURE BONDS
 &END

 &SYSTEM
   POINT GROUP
    AUTO
   SYMMETRY
    8
   CELL
    2.888    1.4142    8.4852   0.0 0.0 0.0
   CUTOFF
    80
   ANGSTROMS
   STATES
   40
   SCALE
   4
   TESR
    2 2 2
   KPOINTS MONKHORST-PACK fULL
   7  5  1
 &END

 &ATOMS
*Ni_MT_BLYP_NLCC.psp KLEINMAN-BYLANDER
   LMAX=D
   3
   0.50   0.50  0.00
   0.50   0.50  1/6
   0.50   0.00  1/12

*Al_MT_GIA_BLYP_NLCC.psp KLEINMAN-BYLANDER
   LMAX=D
   3
   0.00    0.00    0.00
   0.00    0.00    1/6
   0.00    0.50    1/12

 &END

 &BASIS
     PSEUDO AO 3
      0  1   2
     PSEUDO AO 2
      0  1
 &END
 &DFT
   FUNCTIONAL BLYP
   GRADIENT CORRECTION  LYP
   LDA CORRELATION LYP
   NEWCODE
 &END


  ATRHO| WARNING! THE NUMBER OF GENERATED ATOMIC STATE (39)
  ATRHO| WARNING! IS LESS THAN THE NUMBER OF STATE (40)
  ATRHO| WARNING!     1 STATES ARE EQUAL TO ZERO
  ATRHO| USE SECTION BASIS TO SPECIFY ATOMIC BASIS
  ATRHO| CHARGE(R-SPACE):   39.000000      (G-SPACE):   39.000000
 ATOMWF| WARNING! RANDOMIZATION OF     1 STATES

 ****************************************************************
 *                      ATOMIC COORDINATES                      *
 ****************************************************************
       1      Ni           7.880671      15.761003       0.000000
       2      Ni           7.880671      15.761003     189.132041
       3      Ni           7.880671      15.761003      94.566020
       4      Al           0.000000       0.000000       0.000000
       5      Al           0.000000       0.000000     189.132041
       6      Al           0.000000      15.761003      94.566020
 ****************************************************************


 DEGREES OF FREEDOM FOR SYSTEM:                                15

 CPU TIME FOR WAVEFUNCTION INITIALIZATION:         188.11 SECONDS
 ***    RWFOPT| PROGSIZE DATA= 527.04 MByte  /  STACK=   0.04 MByte


 PROGRAM STOPS IN SUBROUTINE K_UPDWF| KPOINT+VIRTUAL STATES only with DIAGONALIZATION methods [PROC =
   0]
MPI Application rank 0 exited before MPI_Finalize() with status 231





best regards 


¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡whzhang
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡whzhang at ustc.edu
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡2004-09-22
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