[CPMD-list] Problems with some libraries

[Griselda Garcia]

Dear all,

I am just beginnign to use CPMD and trying to calculate the relaxed 
geometry of Si(001)-(2x1) surface.

I use the code with simple cases and I did not have any problem but when 
I tried to do the surface case I obtained the following errors in the 
output file:

 ************************** SUPERCELL ***************************
 SYMMETRY:                                           ORTHORHOMBIC
 LATTICE CONSTANT(a.u.):                                 14.51310
 CELL DIMENSION:  14.5131  0.5000  8.0000  0.0000  0.0000  0.0000
 VOLUME(OMEGA IN BOHR^3):                             12227.57003
 LATTICE VECTOR A1(BOHR):           14.5131     0.0000     0.0000
 LATTICE VECTOR A2(BOHR):            0.0000     7.2565     0.0000
 LATTICE VECTOR A3(BOHR):            0.0000     0.0000   116.1048
 RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0689     0.0000     0.0000
 RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.1378     0.0000
 RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0086
 REAL SPACE MESH:                    80           40          630
 WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
 DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             60565
 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 483831
 ****************************************************************
 
 ***  RINFORCE| THE NEW SIZE OF THE PROGRAM IS 17536 KBytes ***
 ***    FFTPRP| THE NEW SIZE OF THE PROGRAM IS 26564 KBytes ***

 GENERATE ATOMIC BASIS SET
     Si        SLATER ORBITALS
        3S        ALPHA=   1.6344      OCCUPATION= 2.00
        3P        ALPHA=   1.4284      OCCUPATION= 2.00
      H        SLATER ORBITALS
        1S        ALPHA=   1.0000      OCCUPATION= 1.00
 

 INITIALIZATION TIME:                                6.38 SECONDS

 ***    GMOPTS| THE NEW SIZE OF THE PROGRAM IS 27056 KBytes ***
 ***    ATOMWF| THE NEW SIZE OF THE PROGRAM IS 27096 KBytes ***
 ***     PHFAC| THE NEW SIZE OF THE PROGRAM IS 27116 KBytes ***

DCFT : 2538-2015
The number of elements (ARG NO. 15) in a work array must be greater than
or equal to (81900).

DCFT : 2538-2015
The number of elements (ARG NO. 15) in a work array must be greater than
or equal to (81900).

DCFT : 2538-2015
The number of elements (ARG NO. 15) in a work array must be greater than
or equal to (81900).

DCFT : 2538-2015
The number of elements (ARG NO. 15) in a work array must be greater than
or equal to (81900).

DCFT : 2538-2015
The number of elements (ARG NO. 15) in a work array must be greater than
or equal to (81900).

DCFT : 2538-2015
The number of elements (ARG NO. 15) in a work array must be greater than
or equal to (81900).

DCFT : 2538-2015
The number of elements (ARG NO. 15) in a work array must be greater than
or equal to (81900).

DCFT : 2538-2015
The number of elements (ARG NO. 15) in a work array must be greater than
or equal to (81900).


DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference 
(SA22-7272).
DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference 
(SA22-7272).

DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference 
(SA22-7272).

DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference 
(SA22-7272).

DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference 
(SA22-7272).

DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference 
(SA22-7272).

DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference 
(SA22-7272).

DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference 
(SA22-7272).

DCFT : 2538-2604
Execution terminating due to error count for error number 2099.


DCFT : 2538-2604
Execution terminating due to error count for error number 2099.
DCFT : 2538-2604
Execution terminating due to error count for error number 2099.

DCFT : 2538-2604
Execution terminating due to error count for error number 2099.

DCFT : 2538-2604
Execution terminating due to error count for error number 2099.

DCFT : 2538-2605
Message summary:      2015     - 1

DCFT : 2538-2604
Execution terminating due to error count for error number 2099.

DCFT : 2538-2604
Execution terminating due to error count for error number 2099.

DCFT : 2538-2605
Message summary:      2015     - 1

DCFT : 2538-2604
Execution terminating due to error count for error number 2099.

DCFT : 2538-2605
Message summary:      2099     - 1

DCFT : 2538-2605
Message summary:      2015     - 1

DCFT : 2538-2605
Message summary:      2015     - 1

DCFT : 2538-2605
Message summary:      2015     - 1

DCFT : 2538-2605
Message summary:      2015     - 1


DCFT : 2538-2605
Message summary:      2099     - 1

DCFT : 2538-2605
Message summary:      2099     - 1
DCFT : 2538-2605
Message summary:      2099     - 1

DCFT : 2538-2605
Message summary:      2099     - 1

DCFT : 2538-2605
Message summary:      2015     - 1

DCFT : 2538-2605
Message summary:      2099     - 1

DCFT : 2538-2605
Message summary:      2015     - 1


DCFT : 2538-2605
Message summary:      2099     - 1
DCFT : 2538-2605
Message summary:      2099     - 1


I hope anyone of you can help me ... thanks a lot!! ... I will be very 
appreciated.

Regards,

Griselda.
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