[CPMD-list] FAILED TO CONVERGE WHEN DIAGONALIZING A

[Sergey]

Dear Apsi and another users,

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