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Dear all,<br>
<br>
I am just beginnign to use CPMD and trying to calculate the relaxed geometry
of Si(001)-(2x1) surface.<br>
<br>
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:<br>
<br>
<small> ************************** SUPERCELL ***************************<br>
SYMMETRY: ORTHORHOMBIC<br>
LATTICE CONSTANT(a.u.): 14.51310<br>
CELL DIMENSION: 14.5131 0.5000 8.0000 0.0000 0.0000 0.0000<br>
VOLUME(OMEGA IN BOHR^3): 12227.57003<br>
LATTICE VECTOR A1(BOHR): 14.5131 0.0000 0.0000<br>
LATTICE VECTOR A2(BOHR): 0.0000 7.2565 0.0000<br>
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 116.1048<br>
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0689 0.0000 0.0000<br>
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.1378 0.0000<br>
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0086<br>
REAL SPACE MESH: 80 40 630<br>
WAVEFUNCTION CUTOFF(RYDBERG): 70.00000<br>
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000<br>
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 60565<br>
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 483831<br>
****************************************************************<br>
<br>
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 17536 KBytes ***<br>
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 26564 KBytes ***<br>
<br>
GENERATE ATOMIC BASIS SET<br>
Si SLATER ORBITALS<br>
3S ALPHA= 1.6344 OCCUPATION= 2.00<br>
3P ALPHA= 1.4284 OCCUPATION= 2.00<br>
H SLATER ORBITALS<br>
1S ALPHA= 1.0000 OCCUPATION= 1.00<br>
<br>
<br>
INITIALIZATION TIME: 6.38 SECONDS<br>
<br>
*** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 27056 KBytes ***<br>
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 27096 KBytes ***<br>
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 27116 KBytes ***<br>
<br>
DCFT : 2538-2015<br>
The number of elements (ARG NO. 15) in a work array must be greater than<br>
or equal to (81900).<br>
<br>
DCFT : 2538-2015<br>
The number of elements (ARG NO. 15) in a work array must be greater than<br>
or equal to (81900).<br>
<br>
DCFT : 2538-2015<br>
The number of elements (ARG NO. 15) in a work array must be greater than<br>
or equal to (81900).<br>
<br>
DCFT : 2538-2015<br>
The number of elements (ARG NO. 15) in a work array must be greater than<br>
or equal to (81900).<br>
<br>
DCFT : 2538-2015<br>
The number of elements (ARG NO. 15) in a work array must be greater than<br>
or equal to (81900).<br>
<br>
DCFT : 2538-2015<br>
The number of elements (ARG NO. 15) in a work array must be greater than<br>
or equal to (81900).<br>
<br>
DCFT : 2538-2015<br>
The number of elements (ARG NO. 15) in a work array must be greater than<br>
or equal to (81900).<br>
<br>
DCFT : 2538-2015<br>
The number of elements (ARG NO. 15) in a work array must be greater than<br>
or equal to (81900).<br>
<br>
<br>
DCFT : 2538-2099<br>
End of input argument error reporting. For more information, refer to<br>
Engineering and Scientific Subroutine Library Guide and Reference (SA22-7272).<br>
DCFT : 2538-2099<br>
End of input argument error reporting. For more information, refer to<br>
Engineering and Scientific Subroutine Library Guide and Reference (SA22-7272).<br>
<br>
DCFT : 2538-2099<br>
End of input argument error reporting. For more information, refer to<br>
Engineering and Scientific Subroutine Library Guide and Reference (SA22-7272).<br>
<br>
DCFT : 2538-2099<br>
End of input argument error reporting. For more information, refer to<br>
Engineering and Scientific Subroutine Library Guide and Reference (SA22-7272).<br>
<br>
DCFT : 2538-2099<br>
End of input argument error reporting. For more information, refer to<br>
Engineering and Scientific Subroutine Library Guide and Reference (SA22-7272).<br>
<br>
DCFT : 2538-2099<br>
End of input argument error reporting. For more information, refer to<br>
Engineering and Scientific Subroutine Library Guide and Reference (SA22-7272).<br>
<br>
DCFT : 2538-2099<br>
End of input argument error reporting. For more information, refer to<br>
Engineering and Scientific Subroutine Library Guide and Reference (SA22-7272).<br>
<br>
DCFT : 2538-2099<br>
End of input argument error reporting. For more information, refer to<br>
Engineering and Scientific Subroutine Library Guide and Reference (SA22-7272).<br>
<br>
DCFT : 2538-2604<br>
Execution terminating due to error count for error number 2099.<br>
<br>
<br>
DCFT : 2538-2604<br>
Execution terminating due to error count for error number 2099.<br>
DCFT : 2538-2604<br>
Execution terminating due to error count for error number 2099.<br>
<br>
DCFT : 2538-2604<br>
Execution terminating due to error count for error number 2099.<br>
<br>
DCFT : 2538-2604<br>
Execution terminating due to error count for error number 2099.<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2015 - 1<br>
<br>
DCFT : 2538-2604<br>
Execution terminating due to error count for error number 2099.<br>
<br>
DCFT : 2538-2604<br>
Execution terminating due to error count for error number 2099.<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2015 - 1<br>
<br>
DCFT : 2538-2604<br>
Execution terminating due to error count for error number 2099.<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2099 - 1<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2015 - 1<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2015 - 1<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2015 - 1<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2015 - 1<br>
<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2099 - 1<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2099 - 1<br>
DCFT : 2538-2605<br>
Message summary: 2099 - 1<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2099 - 1<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2015 - 1<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2099 - 1<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2015 - 1<br>
<br>
<br>
DCFT : 2538-2605<br>
Message summary: 2099 - 1<br>
DCFT : 2538-2605<br>
Message summary: 2099 - 1<br>
</small><br>
<br>
I hope anyone of you can help me ... thanks a lot!! ... I will be very appreciated.<br>
<br>
Regards, <br>
<br>
Griselda.<br>
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