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Contents
Giving NRLMOL the information to perform the calculations you want it to do mainly involves a few files with just some simple information about the system you are interested in. These are the CLUSTER file, the GRPMAT file and the SYMBOL file.
Subsections
- The CLUSTER file
- The GRPMAT file
- SYMBOL
- 1: LBFGS
- 2: GGA-PBE*GGA-PBE
- 3: OLDMESH
- 4: 1 NUMBER OF SYMBOLIC FILES
- 5: ISYMGEN = INPUT
- 6: 4 NUMBER OF SYMBOLS IN LIST
- 7: 2 NUMBER OF NUCLEI
- 8-9: 1.0 1 1 1
- 10, 15, 20: 1 CALCULATION BY ISETUP
- 11, 12, 16, 17, 21, 22: ALL-aaannn = x.xxxxxx y.yyyyyy z.zzzzzz UPO
- 13, 18, 23: ELECTRONS = u.uu d.dd
- 14, 19, 24: EXTRABASIS = 0
Kevin Brake
2004-03-23