[CPMD-list] Some problems on restart CPMD

c00ycl00 c00ycl00 at nchc.gov.tw
Wed Apr 2 16:07:18 CEST 2003


Dear all,

         I met a problem when I run CPMD with RESTART
on our IBM sp2.  
Originally, I run the following input and get the
RESTART file.  Then I change the line:

OPTIMIZE WAVEFUNCTION  

to

RESTART ALL
KOHN-SHAM ENERGIES
  8
RHOOUT.

But when I run it again, the program stop with an error
message: Segmentation fault.  Does anyone met this before?
Can anyone help me to solve it?  Thank you very much.

Best regards,
Yung-Chiang Lan

--------------------------------------------------------------------
&CPMD
  OPTIMIZE WAVEFUNCTION
  MAXSTEP
  1000
  STRUCTURE BONDS ANGLES
&END

&DFT
  NEWCODE
  FUNCTIONAL LDA
  GC-CUTOFF
  0.1E-06
&END

&SYSTEM
  SYMMETRY
  0
  CELL
  15.0000  1.0  1.0  0  0  0
  CUTOFF
  70.0
&END

&PROPERTIES
DIPOLE MOMENT
&END

&ATOMS
*O_SG_LDA  KLEINMAN-BYLANDER
   LMAX=P
   1
  7.5000 7.5000 7.5000
*H_SG_LDA
   LMAX=S
   2
  7.5000 7.5000 9.3011
  7.5000 7.5000 5.6989
&END
----------------------------------------------------------



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