Problem With Constant Electric Field

Pankaj Mishra pkmis... at gmail.com
Wed Jun 19 11:34:40 CEST 2013


Dear All, 

I am trying to NVE MD simulation with constant electric field for single Ne 
stom. But i am getting error 

***********************************************
 *** ERROR in cp_fm_syevd (MODULE cp_fm_diag) ***
 ************************************************

 *** Matrix diagonalization failed ***

 *** Program stopped at line number 215 of MODULE cp_fm_diag *** .

It is working fine without electric field and gaussian envelop. But with 
constant and ramp, it is showing error. Here i am attaching my input file. 
I hope it will help you to find problem. 
It is very necessary for me. I hope for your suggestions. 

Thank you so much 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20130619/900e8f95/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ne.inp
Type: chemical/x-gamess-input
Size: 1445 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20130619/900e8f95/attachment.inp>


More information about the CP2K-user mailing list