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SYMBOL

Starting calculation from SYMBOL file

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Submitted by admin on Thu, 04/11/2013 - 15:48

If you are starting a calculation from the SYMBOL file, you need to include in the directory where you will execute these additional files:

The binary file (cluster)
RUNS
ISYMGEN
GRPMAT
REPMAT
a job script if running in a remote cluster.
NRLMOL_INPUT.DAT (only if you need to request extra information to be calculated).
VMOLD (only if you do not want the program to generate a new mesh).
PSPINP (only if any of the atoms are using pseudo-potential: listed with BHS in the CLUSTER file)

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