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Re: [sdpd] Possible Bug in Espoir?
>Have I done something wrong, or is this an error in the program?
You have found a bug which occurs only if occupancy factors
are different from 1. This can be repaired by entering the occupancy
factors individually by the nocc=1 code. The program
actually puts all occupancy factor to 1 when they are entered
at the x, y, z, occ. line, even if they are set to different values.
On the supplementary aragonite sample, this gives :
Data for scratch mode with guessed occupancy factors :
Aragonite CaCO3
4.961 7.967 5.741 90.00 90.00 90.00
P M C N
1.54056 4 4 3 1 1 5
0.02511 -0.04562 0.03019 3.
Ca C O
0
4. 4. 4.
2 1.0 0.01
5000 60000 60000
20000 0.3 2 10
1 10
1 1 2
1.0 1 0 nocc = 1
0.5 0.5 0.5 1. individual occupancy factors
Running this example may produce a set of
coordinates corresponding to R < 5%, which you
may want to reintroduce as known starting
coordinates with nobt=0, like below :
Aragonite CaCO3
4.961 7.967 5.741 90.00 90.00 90.00
P M C N
1.54056 4 4 3 1 1 5
0.02511 -0.04562 0.03019 3.
Ca C O
0
4. 4. 4.
2 1.0 0.01
5000 60000 60000
20000 0.3 2 10
0 10 nobt = 0
1 1 2
1.0 0 0
0.74599 0.91514 0.25979 0.5000 x, y, z, occup
0.75421 0.26365 0.41382 0.5000
0.25088 0.57812 0.59407 0.5000
0.52808 0.18147 0.41262 1.0000
This will not allow you to start at R < 5%
because the occupation factors are stupidly
reset to occup=1. by the program - this is the
bug...
You may force the good occupancy factors
and obtain R < 5% with the file below, using
nocc = 1 :
Aragonite CaCO3
4.961 7.967 5.741 90.00 90.00 90.00
P M C N
1.54056 4 4 3 1 1 5
0.02511 -0.04562 0.03019 3.
Ca C O
0
4. 4. 4.
2 1.0 0.01
5000 60000 60000
20000 0.3 2 10
0 10
1 1 2
1.0 1 0
0.5 0.5 0.5 1.0
0.74599 0.91514 0.25979 0.5000
0.75421 0.26365 0.41382 0.5000
0.25088 0.57812 0.59407 0.5000
0.52808 0.18147 0.41262 1.0000
That bug will be repaired soon, thanks.
Best,
Armel Le Bail
http://www.cristal.org/