2楼: Originally posted by souledge at 2016-08-31 11:33:21
把需要的输入文件（eos.in）放在eos.exe的相同目录下，直接双击eos.exe后，就可以看到生成的所有输出文件了。
下面是EOS的使用官方使用说明：
...

                         +---------------------------+
                         |     EOS Version 1.4.0     |
                         +---------------------------+

Equation of state (EOS) program for fitting energy-volume data. The following
variables are set in the file eos.in:

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).

The equations of state currently implemented are:
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)

--------------------------------------------------------------------------------
J. K. Dewhurst
August 2005