--- Sharat Chandra <[EMAIL PROTECTED]> wrote: > Date: Tue, 14 Aug 2007 10:29:01 +0100 (BST) > From: Sharat Chandra <[EMAIL PROTECTED]> > Subject: Re: Calculation of single atom energies > To: Listserver SIESTA <[email protected]> > > The previous message was screwed up by the browser, so I am sending > the > relevant data as attachments to this mail. > > 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] > > > Get the freedom to save as many mails as you wish. To know how, > go to http://help.yahoo.com/l/in/yahoo/mail/yahoomail/tools/tools-08.html> 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 >
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]
Get the freedom to save as many mails as you wish. To know how, go to
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atoms.fdf
Description: pat628988248
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
