[Re:05] code:cpa2002v009c.p131212.tgz

Posted on : June 08, 2016 (Wed) 23:39:09

by Administrator

Sorry, the input file contains an extra line. The correct input should be the following. However, before that it is strongly recommended that check the
atomic position once again. For example
0.25000000a 0.25000000b 0.25000000c Sr
means that a Sr atom sits on 1/4a + 1/4b + 1/4c and a, b, and c are the
vectors in the cartesian coordinate are (0, 1/2, 1/2). (1/2, 0, 1/2) and
(1/2, 1/2, 0). If x ,y, and z are used instead, Sr would sit on (1/4, 1/4, 1/4).

#---------------------------------- 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,
0.001 1.2 sra vwn nmag 2nd
update 5 100 0.005
5
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
Sr 1 0 0.0 2 38 100
Ba 1 0 0.0 2 56 100
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