TITL |
print title
of data. Allow multiple line titles. |
PRIN |
selection of
things to be printed out. |
DIME |
DYNAMIC CORE
ALLOCATION. |
LATT |
INPUT OF LATTICE
VECTORS. |
BASI |
INPUT OF CRYSTAL
BASIS. |
DEFE |
input defects
removed for DMAREL |
ACCU |
RE- SPECIFICATION
OF COORDINATE ACCURACY. |
REGI |
SPECIFICATION
OF REGION SIZES AND CUTOFF RADII. |
OPTI |
SPECIFICATION
OF OPTICAL CALCULATION. |
THER |
SPECIFICATION
OF THERMAL CALCULATION. |
CUBI |
SPECIFICATION
OF CUBIC MATRICES. |
HEXA |
SPECIFICATION
OF HEXAGONAL MATRICES. |
DUMP |
RESET OUTPUT
CONTROL PARAMETER. |
POTE |
INPUT OF THE
POTENTIAL FUNCTIONS. |
MAXI |
MAXI in the
wrong place |
STAR |
starting instructions. |
STOP |
STOP INSTRUCTION.
ignore blank lines between program sections. |
FREE |
freeze region
iia instruction. |
REST |
restart instruction. |
RESE |
re-initialise
parameters |
PLOT |
PLOT redundant |
IREC |
IREC |
REGN |
REGN => to
do with defects so removed |
CUTO |
CUTO specification |
WRDU |
26 and 27 write/read
relaxed coordinates |
REDU |
|
PLDU |
PLDU |
PLRE |
PLRE |
ACCM |
ACCM |
NOIO
|
|
SMIV
|
SMIV |
THBO
|
READ 3 BODY
FORCE INFORMATION |
JOBT
|
request job
time |
GAME
|
GAME redundant |
BLEN
|
BLEN redundant |
REWI
|
REWI |
MOLE |
MOLE |
PT13 |
|
TORS |
READ 4 BODY
FORCE INFORMATION: redundant |
TEST |
TEST |
TEMP |
TEMP |
DBAS
|
DBAS SWITCH
OFF BASIS ATOM |
DUMP |
|
CHGC |
SWITCH TO PERMIT
RUN WITH CHARGED UNIT CELL |
RANG |
RANG |
INFO |
INFO |
DEFS
|
DEFS |
STDC |
STDC |
DEFT
|
DEFT |
RDMA |
RDMA |
SCAL
|
Scaling factor
for DMAs |
CLUS |
set up as cluster
calculation |
SYMM |
Symmetry adapted |
FDAT |
Read input FDAT
file |
ZVAL |
Read number
of formula units per cell |
SEIG |
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