[CPMD-list] P(111) - O Questions

[Oleg Yazyev]

Dear Eduardo,

You can increase parameter NHX in setsys.h and recompile the code. It
may help. In this case you can go to GAUSS-HERMIT=30 (this must give
you 16 special points) or higher.

EJL> I am using GAUSS 
EJL> HERMIT=15 to integrate the non local part of the PP but I noticed that I I try
EJL> to increase it to 20 the program will stop with the following error (CPMD still
EJL> defaults to zero points if you don't input anything maybe it was not changed
EJL> because of this error):

EJL>  

EJL>  LANCZOS 
EJL> DIAGONALIZATION (KRYLOV SUBSPACE)
EJL>     MAX. KRYLOV BLOCK 
EJL> SIZE                                     
EJL> 64
EJL>   PARAMETER NHX TOO SMALL 
EJL> :          
EJL> 117          
EJL> 100

EJL>  


EJL>  PROGRAM 
EJL> STOPS IN SUBROUTINE SETSYS|   [PROC=   0]
EJL> p0_10459:  
EJL> p4_error: : 999
EJL> p7_11279:  p4_error: net_recv read:  probable EOF 
EJL> on socket: 1
EJL> p0_10459: (0.480469) net_send: could not write to fd=4, errno = 
EJL> 32

EJL>  

EJL> Is 
EJL> GAUSS HERMIT=15 accurate enough ? I also noticed that when I use GAUSS HERMIT=15
EJL> I have the following output:

EJL>  

EJL>  *                                  
EJL> GH INTEGRATION POINTS:   11 *


EJL> Is that correct ?

EJL>  

EJL> Sorry about this 
EJL> long e-mail and thanks for reading ! 

EJL>  



 



-- 
Best regards,
 Oleg


______________________________________________________
Oleg Yazyev
Ecole Polytechnique Fédérale de Lausanne (EPFL)
Institut des Sciences et Ingénierie Chimiques
CH-1015 Lausanne (Switzerland)
Tel.: +41 21 693 9881
E-mail: oleg.yazyev at epfl.ch
WWW: http://icmbcu001.epfl.ch/yazyev/index.html
_______________________________________________________