code:cpa2002v009c.p131212.tgz

Posted on : June 08, 2016 (Wed) 20:56:13

by MOUNA

Hello dear professor, I use the code cpa Version 2015 and it worked very well with the Simple compound, but when I tried a compound containing a disaine atoms, cpa2015 the code did not work, I 'chose another code (cpa2002v009c.p131212.tgz) Version 2013, this one does not compile on my computer ... it contains three file "makefile" want much direct me to the proper use of it.
thank you in advance

[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

[Re:04] code:cpa2002v009c.p131212.tgz

Posted on : June 08, 2016 (Wed) 22:57:11

by MOUNA

Thank you for your help but,
I remade the calculation with the input that you suggested; but still the same error ....

[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

[Re:02] code:cpa2002v009c.p131212.tgz

Posted on : June 08, 2016 (Wed) 22:05:28

by MOUNA

#---------------------------------- 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
4
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
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

when I turn the program it gives me the message:
At line 210 of file source / readin.f
Fortran runtime error: Bad integer value During read.
Thin you

[Re:01] code:cpa2002v009c.p131212.tgz

Posted on : June 08, 2016 (Wed) 21:45:54

by Administrator

If you show the input file, I can help.