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Hello
I am carrying out the calculation of the total energies of single atoms
put in a unit cell for calculating the formation energies of various
compounds. The atoms are Co, Fe, Na, O, N, C and H. The results of the
calculation are given in results attachment along with the last step in
the scf convergence.
As can be seen, Na is the oddly behaving atom. The total energy
decreases from heaviest to the lightest atom, except for Na which shows
only -40.744 eV and this screws up all the further calculations.
Can anyone please tell me what am I doing incorrectly? The fdf file
used for calculating the total energies is (atoms.fdf).
And the pseudo inputs used for all the atoms are given in pseudos.txt
I will be very thankful for any explanation.
Regards
Sharat
Dr. Sharat Chandra
Materials Science Division
Indira Gandhi Centre for Atomic Research
Kalpakkam 603 102, TN, India
Phone (O): +91-44-27480500*22167
FAX (O): +91-44-27480081
Phone (R): +91-44-27481521
email : [EMAIL PROTECTED]
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atoms.fdf
Description: 908488351-atoms.fdf
Total energies for the individual atoms:
Co : E_KS - E_eggbox = -1007.4135
Fe : E_KS - E_eggbox = -771.3449
Na : E_KS - E_eggbox = -40.7440
O : E_KS - E_eggbox = -489.4404
N : E_KS - E_eggbox = -310.7958
C : E_KS - E_eggbox = -183.1516
H : E_KS - E_eggbox = -12.2036
Fermi energy (EfeV)), Total Energy (E_KS(eV)) & Free Energy (FreeEng(eV)):
: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
Co.out-siesta : 46 -1007.4135 -1007.4135 -1007.5827 0.0000 -3.6451
Fe.out-siesta : 26 -771.3449 -771.3449 -771.5299 0.0000 -3.6158
Na.out-siesta : 42 -40.7440 -40.7440 -40.7798 0.0000 -2.1551
O.out-siesta : 21 -489.4404 -489.4404 -489.5391 0.0000 -7.1702
N.out-siesta : 66 -310.7958 -310.7958 -310.9033 0.0000 -5.3640
C.out-siesta : 35 -183.1516 -183.1516 -183.2503 0.0000 -3.8107
H.out-siesta : 5 -12.2036 -12.2036 -12.2395 0.0000 -5.7679
pe Cobalt Guess Ecut ~ 64 Ry l=0 as local
tm2
n=Co c=pbr
0.0 0.0 0.0 0.0 0.0 0.0
5 4
4 0 2.00 0.00
4 1 0.00 0.00
4 3 0.00 0.00
3 2 7.00 0.00
2.20 2.35 2.20 2.20
12345678901234567890123456789012345678901234567890 Ruler
pe Fe, GGA, rcore=0.70 Larger rc_p to "iron out" Ps
tm2 3.0
n=Fe c=pbr
0.0 0.0 0.0 0.0 0.0 0.0
5 4
4 0 2.00 0.00
4 1 0.00 0.00
3 2 6.00 0.00
4 3 0.00 0.00
2.00 2.60 2.00 2.00 1.00 0.70
123456789012345678901234567890123456789012345678901234567890
pe Sodium NLCC rcore=1.50
tm2 4.0
n=Na c=pbr
0.0 0.0 0.0 0.0 0.0 0.0
3 4
3 0 1.00 0.00
3 1 0.00 0.00
3 2 0.00 0.00
4 3 0.00 0.00
2.95 2.95 2.95 2.95 0 0.00
123456789012345678901234567890123456789012345678901234567890
pe Oxygen
tm2 0.0
O pbr
0.0 0.0 0.0 0.0 0.0 0.0
1 4
2 0 2.00 0.00
2 1 4.00 0.00
3 2 0.00 0.00
4 3 0.00 0.00
1.15 1.15 1.15 1.15 0.00 0.00
12345678901234567890123456789012345678901234567890 Ruler
pe N TM2 Nitrogen Hard Guess for triple bonds Ecut= 81Ry l=0 as local
tm2 3.00
N pbr
0
1 4
2 0 2.00
2 1 3.00
3 2 0.00
4 3 0.00
1.00 1.00 1.00 1.00
12345678901234567890123456789012345678901234567890 Ruler
pe C TM2 Hard guess for triple bonds Ecut ~64 Ry l=0 as local
tm2 3.00
C pbr
0
1 4
2 0 2.00
2 1 2.00
3 2 0.00
4 3 0.00
1.10 1.10 1.10 1.10
12345678901234567890123456789012345678901234567890 Ruler
pg H improved TM potential
tm2 2.00
H pbr
0
0 4
1 0 1.00
2 1 0.00
3 2 0.00
4 3 0.00
1.25 1.25 1.25 1.25
12345678901234567890123456789012345678901234567890 Ruler
