Pressure:

1 eV/Angstrom^3 = 160.21766208 GPa

1 Ha/Bohr^3 = 29421.02648438959 GPa

1 GPa = 10 kbar = 145037.738007218 pound/square inch

1 GPa=1000MPa=1000 000KPa=1000 000 000Pa 

1 Gbar = 100,000 GPa

1 Mbar = 100 GPa

1 kbar = 0.1 GPa

1 atm = 1.01325 bar = 0.000101325 GPa

1 pascal = 1.0E-09 GPa

1 TPa = 1000 GPa = 10 Mbar

Force:

1 Ry/Bohr = 25.71104309541616 eV/Angstrom

1 Ha/Bohr = 51.42208619083232 eV/Angstrom

Energy:

1 Hartree = 2 Ryd = 27.211396 eV (nist - 27.21138386)

1 kJ/mol = 0.0103642688 eV/atom

1 Joule = 6.24150965x10^(18) eV (CODATA)

1 eV = 1.6021766208*10^(-19) Joules

Length:

1 Bohr = 0.529177208 Angstrom

Temperature:

kb=(3.166815*10^(-6)) Ha/K = (8.617343*10^(-5)) eV/K

1 eV = kb*T = 11604.505008 K (~10^4 K)

Chemical Accuracy:

1 Kcal/mole = 43.36 meV

1 milli-Hartree (0.001) convergence = 27 milli-eV convergence

1.5 milli-Hartree (0.0015) convergence = chemical accuracy

quantity

1 mol = 6.02214179x10^23

Volumes

Simple Cubic volume a^3

FCC volume = a^3/4

BCC volume = a^3/2

HCP volume = (Sqrt[3]/2)(a^2)c

BC8 volume = a^3/2

Refer: http://greif.geo.berkeley.edu/~driver/conversions.html

本文源自我爱搜集网：http://www.52souji.net/unit-converter-in-CMS.html

• 作者: 我爱搜集网博主

  
  

• 时间: 2017年08月30日

  
  

• 分类: 计算材料