[CPMD-list] FAILED TO CONVERGE WHEN DIAGONALIZING A

[Ari.P.Seitsonen at iki.fi]

Dear Sergey,

  I just guess, due to the limited amount of information available:
Did you check that the coordinates of the atoms generated are
reasonable?

    Greetings,

       apsi

PS You try to optimised the lattice constant, right?

> I changed the lattice parameters you wrote. But I got the next error:
> 
> 
> 
> ****************************************************************
>  *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
>  *      C    12.0112   1.2000   NO   GOEDECKER      S  NONLOCAL *
>  *                                                  P     LOCAL *
>  ****************************************************************
> 
>  ***     RGGEN| PROGSIZE DATA=   7.50 MByte  /  STACK=   0.02 MByte
> 
>  ************************** SUPERCELL ***************************
>  SYMMETRY:                                              TRICLINIC
>  POINT GROUP :                           [ORTHORHOMBIC]   m (c1h)
>  REFERENCE LATTICE CONSTANT(a.u.):                       16.64849
>  REFERENCE CELL DIMENSION:   16.648 0.985 1.430 0.000 0.000 0.000
>  REFERENCE VOLUME(OMEGA0 IN BOHR^3):                    6499.7477
>  INITIAL CELL DIMENSION:     16.648 0.985 1.430 0.000 0.000 0.000
>  INITIAL VOLUME(OMEGA IN BOHR^3):                       6499.7477
>  REFERENCE STRESS TENSOR(KBAR):              0.00    0.00    0.00
>                                              0.00    0.00    0.00
>                                              0.00    0.00    0.00
>  LATTICE VECTOR A1(BOHR):           16.6485     0.0000     0.0000
>  LATTICE VECTOR A2(BOHR):            0.0000    16.3988     0.0000
>  LATTICE VECTOR A3(BOHR):            0.0000     0.0000    23.8073
>  RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0601     0.0000     0.0000
>  RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0610     0.0000
>  RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0420
>  REAL SPACE MESH:                    64           64           90
>  WAVEFUNCTION CUTOFF(RYDBERG):                           35.00000
>  DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         140.00000
>  NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             11393
>  NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                  90900
>  NUMBER OF PLANE WAVES FOR BROYDEN MIXING:                  90900
>  ****************************************************************
> 
>  ***  RINFORCE| PROGSIZE DATA=  10.31 MByte  /  STACK=   0.02 MByte
>  ***    FFTPRP| PROGSIZE DATA=  22.06 MByte  /  STACK=   0.02 MByte
> 
>  GENERATE ATOMIC BASIS SET
>       C        SLATER ORBITALS
>         2S        ALPHA=   1.6083      OCCUPATION= 2.00
>         2P        ALPHA=   1.5679      OCCUPATION= 2.00
> 
> 
>  INITIALIZATION TIME:                                1.53 SECONDS
> 
>  ***    GMOPTS| PROGSIZE DATA=  24.50 MByte  /  STACK=   0.02 MByte
>  ***     PHFAC| PROGSIZE DATA=  25.81 MByte  /  STACK=   0.02 MByte
>  ***    ATOMWF| PROGSIZE DATA=  47.63 MByte  /  STACK=   0.02 MByte
>   ATRHO| CHARGE(R-SPACE):  480.000000      (G-SPACE):  480.000000
> 
>  DSYGVX| INFO=  479
>  DSYGVX| FAILED TO CONVERGE WHEN DIAGONALIZING A
>  STOPGM! STACK OF MAIN CALLS:
>  STOPGM! CALL     ATOMWF
> 
> 
>  PROGRAM STOPS IN SUBROUTINE DSYGVX| FAILED TO DIAGONALIZE
> STOP 999
> 
> What is problem?
> 
> Thanks.
> Sergey
> 
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> 

-- 
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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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