[CPMD-list] error when using k-points

[Alessandro Curioni]

Are you  using k-points
 and direct minimization + geometry optimization   ??? 

As said in a previous e-mail  - there is a bug in 3.11.1 that  will be 
corrected in the next release of the code -
for the time being - please use scf+diagonalization with lanczos -

Best Regards,

Alessandro





Alessandro CURIONI, PhD
Research Staff Member
Computational Biochemistry and Materials Science group
IBM Research Division - Zurich Research Laboratory
Saumerstrasse 4
8803 Rueschlikon - Switzerland
e-mail: cur at zurich.ibm.com
www:    www.zurich.ibm.com
Tel: +41-44-7248633
Fax: +41-44-7248958




"qfzhang" <qfzhang at aphy.iphy.ac.cn> 
Sent by: cpmd-list-bounces at cpmd.org
04/29/2007 01:49 PM

To
cpmd-list at cpmd.org
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Subject
[CPMD-list] error when using k-points






Hi,Dear all!
   I want to use 16 CPUs for geometry optimizition using 3*4*4 
MONKHORST-PACK kp
oints.But it gives the error message as below.But when I use 8 CPUs for 
calculat
ions,no that problem.And if I don't use kpoints, no that problem as 
well.What's 
wrong?

   LSCR=   114225 2*NUMSHEL                     =   130226
 PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC=  10]
LSCR=   114211 2*NUMSHEL                     =   130226
 PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC=  14]
LSCR=   114229 2*NUMSHEL                     =   130226

 PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC=   3]

 ****************************************************************
 *                      ATOMIC COORDINATES                      *
 ****************************************************************
       1      Ba           0.000000       0.000000       0.000000
       2      Ba           7.842363       0.000000       0.000000
       3      Zr           3.921181       3.921181       3.921181
       4      Zr          11.763544       3.921181       3.921181
       5       O           3.921181       3.921181       0.000000
       6       O           3.921181       0.000000       3.921181
       7       O           0.000000       3.921181       3.921181
       8       O          11.763544       3.921181       0.000000
       9       O          11.763544       0.000000       3.921181
      10       O           7.842363       3.921181       3.921181
      11       H           6.446422       1.395941       3.921181
 ****************************************************************

LSCR=   114215 2*NUMSHEL                     =   130226

 PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC=  11]
LSCR=   114225 2*NUMSHEL                     =   130226

 PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC=   1]
LSCR=   114187 2*NUMSHEL                     =   130226

 PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC=  15]
LSCR=   114225 2*NUMSHEL                     =   130226

 PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC=   2]
LSCR=   114225 2*NUMSHEL                     =   130226
LSCR=   114225 2*NUMSHEL                     =   130226
LSCR=   114225 2*NUMSHEL                     =   130226

 PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC=   0]

 PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC=   5]

 PROGRAM STOPS IN SUBROUTINE RHOOFR_C| SCRATCH ARRAY TOO SMALL [PROC=   4]

  Best wishes
                                                   Qianfan Zhang
                                                    2007-04-29


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