[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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