[CPMD-list] error g-vec ordering

[Christian Tuma]

Hello,

trying to calculate an isolated (charged) molecule on a Cray T3E I got
this error message:

"...
  GORDER| PROGRAMING ERROR. INFORM THE PROGRAMER


 PROGRAM STOPS IN SUBROUTINE GORDER| ERROR IN G-VEC ORDERING (NGW) [PROC=   0]"


The &SYSTEM section of the input is the following:

&SYSTEM
 CELL
  35.33864   0.75764   0.79990   0.00283   0.00421   0.00005
 SYMMETRY
  0
 CUTOFF
  70.0
 CHARGE
  1
&END

Should I change loadpa.f to ignore the corresponding "if"-clause?
Or does somebody know how to fix this problem?

Thanks,
Christian.

-- 
Christian Tuma             Humboldt-Universitaet Berlin
ct at chemie.hu-berlin.de     Arbeitsgruppe Quantenchemie (Prof. Sauer)
phone: +49-30-20937140     Brook-Taylor-Str. 2, 12489 Berlin, GERMANY
fax:   +49-30-20937136     http://www.chemie.hu-berlin.de/ag_sauer