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请问一下用过elk里面的eos进行状态方程拟合E-V 的同学,
eos的输入文件为eos.in。
本人可以输入函数eos.in中的每个参数,但是在linux/unix terminal中
如何运行eos这个程序呢,以及那个文件中可以查到拟合结果呢?
还是这个程序需要在windows下去执行呢?
谢谢了!
输入举例:
elk(exciting)中附带了eos程序可以用于vasp的结构优化过程。eos可以进行多种状态方程的拟合。eos的输入文件为eos.in。
输入举例:
"Silicon" : cname
2 : natoms
1 : etype
140.0 450.0 1000 : vplt1, vplt2, nvplt
7 : nevpt
165.8207473 -578.0660968
196.8383062 -578.1728409
231.5010189 -578.2305598
270.0113940 -578.2548962
312.5719400 -578.2566194
359.3851654 -578.2453281
410.6535788 -578.2253154
466.5796888 -578.2028836
输入规则:
cname : name of crystal up to 256 characters
natoms : number of atoms in unit cell
etype : equation of state type (see below)
vplt1, vplt2, nvplt : volume interval over which to plot energy, pressure etc.
as well as the number of points in the plot
nevpt : number of energy-volume points to be inputted
vpt(i) ept(i) : energy-volume points (atomic units)
Note that the input units are atomic - Bohr and Hartree (NOT Rydbergs). (注意单位是Bohr和Hatree.
目前可以进行以下拟合:
1. Universal EOS (Vinet P et al., J. Phys.: Condens. Matter 1, p1941 (1989))
2. Murnaghan EOS (Murnaghan F D, Am. J. Math. 49, p235 (1937))
3. Birch-Murnaghan 3rd-order EOS (Birch F, Phys. Rev. 71, p809 (1947))
4. Birch-Murnaghan 4th-order EOS
5. Natural strain 3rd-order EOS (Poirier J-P and Tarantola A, Phys. Earth
Planet Int. 109, p1 (1998))
6. Natural strain 4th-order EOS
7. Cubic polynomial in (V-V0) |
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