What are the units in OUTCAR file ? (Some of them are not given.)

[jhegedus]

Dear All,

Could you help ?

-What is the unit of the electrostatic potential at core (see below)?

-What is the unit of E-fermi (see below) ?

-What is the unit of the total charge (see below) ?

average (electrostatic) potential at core
the test charge radii are 1.1712
(the norm of the test charge is 1.0000)
1 -86.7222 2 -86.7222 3 -86.7222 4 -86.7222 5 -86.7222
6 -86.7222 7 -86.7222 8 -86.7222 9 -86.7247 10 -86.7247
11 -86.7247 12 -86.7247 13 -86.7222 14 -86.7222 15 -86.7222
16 -86.7222 17 -86.7222 18 -86.7222 19 -86.7222 20 -86.7222
21 -86.7248 22 -86.7248 23 -86.7248 24 -86.7248 25 -86.8409
26 -86.8409 27 -86.8409 28 -86.8409 29 -86.8408 30 -86.8408
31 -86.8408 32 -86.8408 33 -86.8409 34 -86.8409 35 -86.8409
36 -86.8409 37 -86.8409 38 -86.8409 39 -86.8409 40 -86.8409
41 -86.8408 42 -86.8408 43 -86.8408 44 -86.8408 45 -86.8408
46 -86.8408 47 -86.8408 48 -86.8408 49 -86.8409 50 -86.8409
51 -86.8409 52 -86.8409 53 -86.8408 54 -86.8408 55 -86.8408
56 -86.8408 57 -86.8409 58 -86.8409 59 -86.8409 60 -86.8409
61 -86.8409 62 -86.8409 63 -86.8409 64 -86.8409 65 -86.8408
66 -86.8408 67 -86.8408 68 -86.8408 69 -86.8408 70 -86.8408
71 -86.8408 72 -86.8408



E-fermi : 6.1916 XC(G=0): -9.1935 alpha+bet :-11.0725
add alpha+bet to get absolut eigen values


total charge

# of ion s p d tot
----------------------------------------
1 1.247 1.072 0.035 2.354
2 1.247 1.072 0.035 2.354
3 1.247 1.072 0.035 2.354
4 1.247 1.072 0.035 2.354
5 1.247 1.072 0.035 2.354
6 1.247 1.072 0.035 2.354
7 1.247 1.072 0.035 2.354
8 1.247 1.072 0.035 2.354
9 1.247 1.072 0.035 2.354
10 1.247 1.072 0.035 2.354
11 1.247 1.072 0.035 2.354
12 1.247 1.072 0.035 2.354
13 1.247 1.072 0.035 2.354
14 1.247 1.072 0.035 2.354
15 1.247 1.072 0.035 2.354
16 1.247 1.072 0.035 2.354
17 1.247 1.072 0.035 2.354


Kind Regards,

Jozsef

[admin]

vasp uses #of e- , Ã… and eV as units.

[jhegedus]

Thank you !