[Re:03] code:cpa2002v009c.p131212.tgz

Posted on : June 08, 2016 (Wed) 22:25:19

by Administrator

Use the following input:

#---------------------------------- 0 ----------------------------------
# now # can be used as comment lines as well
#--------------------------------------------
go data/SrBaMgWO6
fcc 15.150500168234,1.0,1.0,90.0,90.0,90.0,
0.0001 1.2 sra vwn nmag 2nd
update 5 100 0.020
#
# In the following, 4 is not correct, 5 must be used.
5
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
# In the following two lines,
# Ba 1 0 0.0 2 56 100
# Sr 1 0 0.0 2 38 100
# might be better although the result is the same.
#--------------------------------------------
Ba 1 0 0.0 2 56 50
Sr 1 0 0.0 2 38 50
Ba 1 0 0.0 2 56 50
Mg 1 0 0.0 2 12 100
W 1 0 0.0 2 74 100
O 1 0 0.0 2 8 100

10

0.25000000a 0.25000000b 0.25000000c Sr
0.75000000a 0.75000000b 0.75000000c Ba
0.50000000a 0.50000000b 0.50000000c Mg
0.00000000a 0.00000000b 0.00000000c W
0.23500000a 0.50000000b 0.50000000c O
0.76500000a 0.50000000b 0.50000000c O
0.50000000a 0.50000000b 0.76500000c O
0.50000000a 0.50000000b 0.23500000c O
0.50000000a 0.76500000b 0.50000000c O
0.50000000a 0.23500000b 0.50000000c O