[CPMD-list] Error message during PIMD with Vanderbilt pseudopotentials

[Axel Kohlmeyer]

>>> "AA" == Abraham Alaka <chokosabe at yahoo.co.uk> writes:

AA> Hi all,

[...]

AA> ***************************************************************
AA>  FILE ENERGIES EXISTS, NEW DATA WILL BE APPENDED
AA>  ***     PI_MD| THE NEW SIZE OF THE PROGRAM IS 
AA> 148508/ 194092 kBYTES ***
AA>  CPU TIME FOR INITIALIZATION  139.06 SECONDS
AA>  RORTHO:DIFGAM= ???????????????????????  ITER =       
AA>    31  >           30
AA>         MAXIMUM NUMBER OF ITERATIONS EXCEEDED
AA>  STOPGM! STACK OF MAIN CALLS:
AA>  STOPGM! CALL     POSUPA
AA>  STOPGM! CALL     RORTOG


AA>  PROGRAM STOPS IN SUBROUTINE RORTOG|  

could you please check, whether you get the same
error with a closed shell PI-calculation and/or
a regular (non-PI) CPMD job.

there were some problems with open shell calculations
using the PBE functional, that were found 
(and hopefully fixed) only a few weeks ago.
if the closed shell run works, but the non-PI
fails, i can provide a patch that should fix 
the problem.

regards,
        axel.

AA> The input file is below. (Sorry about the length of
AA> this  post).


[...]

--

=======================================================================
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/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.