samples/Madelung/README.txt

Madelung Energy Sample Calculation

The sample in this directory provides a way of checking the value of
the Madelung Energy for a perfect crystal of NaCl.  The relevant
quantities are:

M (Madelung constant) = 1.74756
a (lattice constant)  = 5.65 Angstroms
q^2 / (4 pi e0 a)     = 58.77233   kcal / mol
M q^2 / (4 pi e0 a)   = 102.708173 kcal / mol

The file NaCl.md contains 8000 ions, so the total electrostatic energy
of the perfect crystal in this file should be:

V_electrostatic = -821665.38  kcal / mol

Using different electrostatic calculation methods, we can get quite
close to this value.

For example, with :
electrostaticSummationMethod = "shifted_force";
electrostaticScreeningMethod = "damped";
cutoffRadius = 28;
dampingAlpha = 0.14159292;
switchingRadius = 28;

The resultant electrostatic potential is:  -821667.88 kcal / mol

To obtain values for the electrostatic potential in OOPSE, we add the
ELECTROSTATIC_POTENTIAL keyword to the end of the statFileFormat:

statFileFormat = "TIME|TOTAL_ENERGY|POTENTIAL_ENERGY|KINETIC_ENERGY|TEMPERATURE|PRESSURE|VOLUME|CONSERVED_QUANTITY|ELECTROSTATIC_POTENTIAL";

Note: Converging the Madelung energy often requires quite the use of
very large cutoff distances (on the order of 28 Angstroms).  This can
result in extremely large neighbor lists, well beyond the size
normally encountered by OOPSE.  If you are interested in Madelung
energy calculations, you may need to recompile OOPSE after making
changes to the following parameters in
 
 src/UseTheForce/DarkSide/neighborLists.F90 :

    integer, save :: listMultiplier = 200
    integer, parameter :: maxAllocations = 25


This recompilation should not be required in future versions of OOPSE.
Revision:	1342
Committed:	Fri May 8 20:47:18 2009 UTC (16 years, 2 months ago) by gezelter
Content type:	text/plain
Original Path:	*trunk/samples/Madelung/README.txt*
File size:	1708 byte(s)
Log Message:	Adding Madelung energy sample directory with explanatory notes
#	Content
1	Madelung Energy Sample Calculation
2
3	The sample in this directory provides a way of checking the value of
4	the Madelung Energy for a perfect crystal of NaCl. The relevant
5	quantities are:
6
7	M (Madelung constant) = 1.74756
8	a (lattice constant) = 5.65 Angstroms
9	q^2 / (4 pi e0 a) = 58.77233 kcal / mol
10	M q^2 / (4 pi e0 a) = 102.708173 kcal / mol
11
12	The file NaCl.md contains 8000 ions, so the total electrostatic energy
13	of the perfect crystal in this file should be:
14
15	V_electrostatic = -821665.38 kcal / mol
16
17	Using different electrostatic calculation methods, we can get quite
18	close to this value.
19
20	For example, with :
21	electrostaticSummationMethod = "shifted_force";
22	electrostaticScreeningMethod = "damped";
23	cutoffRadius = 28;
24	dampingAlpha = 0.14159292;
25	switchingRadius = 28;
26
27	The resultant electrostatic potential is: -821667.88 kcal / mol
28
29	To obtain values for the electrostatic potential in OOPSE, we add the
30	ELECTROSTATIC_POTENTIAL keyword to the end of the statFileFormat:
31
32	statFileFormat = "TIME\|TOTAL_ENERGY\|POTENTIAL_ENERGY\|KINETIC_ENERGY\|TEMPERATURE\|PRESSURE\|VOLUME\|CONSERVED_QUANTITY\|ELECTROSTATIC_POTENTIAL";
33
34	Note: Converging the Madelung energy often requires quite the use of
35	very large cutoff distances (on the order of 28 Angstroms). This can
36	result in extremely large neighbor lists, well beyond the size
37	normally encountered by OOPSE. If you are interested in Madelung
38	energy calculations, you may need to recompile OOPSE after making
39	changes to the following parameters in
40
41	src/UseTheForce/DarkSide/neighborLists.F90 :
42
43	integer, save :: listMultiplier = 200
44	integer, parameter :: maxAllocations = 25
45
46
47	This recompilation should not be required in future versions of OOPSE.