[CPMD-list] about test run
Haibin Su
hbsu at sun2.bnl.gov
Sun Jul 7 16:45:00 CEST 2002
Dear CPMD developers,
The platform here is PC-PGI, and the compilor is chosen as
pgf77. There is no reported errors during compiling.
Then I tried one test run, the following message is found in the output
file.
Will you please tell me your opinion on this ?
Thank you very much!
Haibin
from output
INITIALIZATION TIME: 0.67 SECONDS
*** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 31408 kBYTES ***
ZHRWF| RESTART FILE NOT FOUND: ./RESTART
$
PROGRAM STOPS IN SUBROUTINE ZHRWF| FILE NOT FOUND
input file
&SYSTEM
SYMMETRY
1
CELL
15.0 1.0 1.0 0.0 0.0 0.0
CUTOFF
70.
&END
&ATOMS
*O_SG_BLYP
LMAX=P
1
0. 0. 0.
*H_SG_BLYP KLEINMAN-BYLANDER
LMAX=S
2
1.1299 1.4564 0.0000
1.1299 -1.4564 0.0000
&END
&DFT
NEWCODE
FUNCTIONAL BLYP
&END
&CPMD
OPTIMIZE GEOMETRY
RESTART WAVEFUNCTION COORDINATES
&END
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