Dear QE users:
I have performed Car-Parrinello calculations in QE v5.1.1 for thiols over
Au111
surface, which were completed satisfactory. However, when I attempt to
perform
the same input in 5.1.2 version, the job ends abruptly with the following
error message:
{ 3, 0}: On entry to { 0, 0}: On entry to { 0, 1}: On
entry to { 0, 2}: On entry to
{ 0, 3}: On entry to { 0, 4}: On entry to
{ 1, 0}: On entry to
{ 1, 1}: On entry to
{ 1, 2}: On entry to
{ 1, 3}: On entry to
{ 1, 4}: On entry to
{ 4, 1}: On entry to DESCINIT parameter number 6 had an illegal
value
DESCINIT parameter number 6 had an illegal value
DESCINIT parameter number 6 had an illegal value
DESCINIT parameter number 6 had an illegal value
DESCINIT parameter number 6 had an illegal value
DESCINIT parameter number 6 had an illegal value
DESCINIT parameter number 6 had an illegal value
DESCINIT parameter number 6 had an illegal value
DESCINIT parameter number 6 had an illegal value
DESCINIT parameter number 6 had an illegal value
{ 3, 3}: On entry to
{ 3, 4}: On entry to
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine pdsyevd_drv
(6):
desckinit
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
{ 2, 0}: On entry to
{ 2, 2}: On entry to
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine pdsyevd_drv (6):
desckinit
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
There is something that must be modified at the input file?
Best regards,
Eduardo Cisternas
--
*Dr. Eduardo Cisternas Jara*
Assistant Profesor
Physics Department
Universidad de La Frontera
*Temuco - CHILE*
F: +56 - 45 - 232 52 46
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