[CPMD-list] Problems with some libraries
Ari P Seitsonen
Ari.P.Seitsonen at PCI.unizh.ch
Wed Dec 17 15:08:25 CET 2003
Dear Griselda,
Is your supercell really supposed to be 116 Bohr (~61 Ångström) long?
The defaults in the code for the FFT in the ESSL library are only
implemented for cases up to a certain length (probably 512). So if you
really need such a long cell, you need to look in the code a bit.
Someone please correct me if this went completely wrong...
Greetings from Zurich,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35
Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland
On Tue, 16 Dec 2003, Griselda Garcia wrote:
> 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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