[CPMD-list] Cell optimization with UPP

[Axel Kohlmeyer]

>>> "SP" == Stefano Piana <piana at inorg.chem.ethz.ch> writes:

SP> Hallo!
SP> I would like to optimize a cell using Vanderbilt Ultrasoft 
SP> Pseudopotentials with CPMD 3.7. Unfortunately, after optimizing the 
SP> wavefunction, the program coredump after the routine DQVAN2. These are 
SP> the last lines of the output.

SP>    14  6.495E-05   7.878E-06     -88.029086   -2.614E-06      1.51
SP>    15  3.668E-05   4.768E-06     -88.029087   -6.344E-07      1.51
SP>    16  2.412E-05   2.967E-06     -88.029087   -1.649E-07      1.50
SP>   ***    STRESS| THE NEW SIZE OF THE PROGRAM IS   24708 kBYTES ***
SP>   ***    DQVAN2| THE NEW SIZE OF THE PROGRAM IS   28492

SP> I am running CPMD compiled with the PGF90 on a linux PC. If I remove 
SP> from the imput file the line STEEPEST DESCENT CELL, the geometry 
SP> optimization proceeds to convergency.
SP> If I use Martins-Troullier pseudopotentials with the same input file the 
SP> cell optimization proceeds without apparent problems.
SP> Thus, it seems that the problem emerges only when I combine UPP with 
SP> cell optimization.
SP> Any suggestion?

did you try the latest version (3.7.2)?
iirc, there were some memory management bugfixes related to vanderbilt
uspps.

axel.

SP> Stefano



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--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
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If you make something idiot-proof, the universe creates a better idiot.