[Wien] Lithium 1s energy
Michael Gurnett
michael.gurnett at kau.se
Sun Mar 28 18:51:33 CEST 2004
here is the section of the outputst thate relates to the Li atom
Li RHFS
FOR SPIN 1 R-MT= 2.33000 R*V= -1.69747 V= -0.72853
FOR SPIN 2 R-MT= 2.33000 R*V= -1.40379 V= -0.60249
Li RHFS
OCCUPANCY ENERGY(RYD) (R4) (R2)
(R) (R-1) (R-3)
1S 1.000 -3.8020185E+00 6.0398011E-01 4.6571175E-01
5.8185552E-01 2.6736967E+00
1S 1.000 -3.7853614E+00 5.9864876E-01 4.6480244E-01
5.8149416E-01 2.6739229E+00
2S 1.000 -2.3674139E-01 5.1550135E+02 1.6895009E+01
3.7790227E+00 3.6306727E-01
2S 0.000 -3.3051131E-03 7.9024585E+03 5.5677693E+01
6.0982284E+00 3.1786002E-01
TOTAL CHARGE FOR SPIN 1 : 2.00000000000601
TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 1.16720862226228
TOTAL CHARGE FOR SPIN 2 : 1.00000000000582
TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 0.998873331134571
TOTAL CHARGE in sigma FOR SPIN 1 :
0.00000000000000D+000
TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE:
0.00000000000000D+000
TOTAL CHARGE in sigma FOR SPIN 2 :
0.00000000000000D+000
TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE:
0.00000000000000D+000
TOTAL CORE-CHARGE: 0.00000000000000D+000
TOTAL CORE-CHARGE INSIDE SPHERE: 0.00000000000000D+000
TOTAL ENERGY (RYD): -14.925886
SUM OF EI:-7.8241213E+00 NUC:-3.4264121E+01 COUL:-1.8051997E+01
V-XC SPIN 1:-2.4932921E+00 E-XC SPIN 1:-1.9494840E+00
V-XC SPIN 2:-2.1166583E+00 E-XC SPIN 2:-1.6561688E+00
Li RHFS
ORTHOGONALITY INTEGRALS
2S 1S 0.0000000
2S 1S 0.0000000
----- Original Message -----
From: "Javad Hashemifar" <s_javad at yahoo.com>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Sunday, March 28, 2004 6:26 PM
Subject: Re: [Wien] Lithium 1s energy
> I am sorry, this problem is strang.
> I can suggest the following idea,
> 1. draw the total DOS of Li instead of Li s. it may help you to find the
lost
>
> electrons.
> 2. Look at the total charges inside the atomic sphere of Li. Is it a
reasonable
>
> value ( a number between 2 and 3) ?
> I hope it can help.
>
> Bests,
> Javad
>
> --- Michael Gurnett <michael.gurnett at kau.se> wrote:
> > From the outputst file it is clear that Li1S is a semicore state -3.8
ryd
> > approx, but still nothing in the DOS.
> >
> > Michael
> >
> > ----- Original Message -----
> > From: "Javad Hashemifar" <s_javad at yahoo.com>
> > To: <wien at zeus.theochem.tuwien.ac.at>
> > Sent: Sunday, March 28, 2004 12:21 PM
> > Subject: Re: [Wien] Lithium 1s energy
> >
> >
> > > Dear Michael,
> > > It is very strange that you have lost your Li 1s semicore electrons.
It is
> > hard
> > > to believe that there is some physics behind it.
> > > As a last try, please send your case.outputst and your case.in1 files.
may
> > be
> > > by using this file some body can find what is wrong in your
calculations.
> > > Bests.
> > > Javad Hashemifar
> > > --- Michael Gurnett <michael.gurnett at kau.se> wrote:
> > > > yes.
> > > >
> > > >
> > > > Title
> > > > -6.00 0.002 1.500 0.003 EMIN, DE, EMAX, Gauss-broadening(>;de)
> > > > 6 NUMBER OF DOS-CASES specified below
> > > > 0 1 total atom, case=column in qtl-header, label
> > > > 1 1 Atom1 tot
> > > > 1 2 Atom1 s
> > > > 1 3 Atom1 p
> > > > 2 1 Atom2 tot
> > > > 34 2 Atom34 s
> > > >
> > > >
> > > > ----- Original Message -----
> > > > From: "Javad Hashemifar" <s_javad at yahoo.com>
> > > > To: <wien at zeus.theochem.tuwien.ac.at>
> > > > Sent: Sunday, March 28, 2004 11:36 AM
> > > > Subject: Re: [Wien] Lithium 1s energy
> > > >
> > > >
> > > > > > If I look at the s-Dos for atom 34 I have intensities ranging
from
> > > > > > approximately -13 eV and up. There is no sign of any intensity
> > > > between -13
> > > > > > and -100 eV.
> > > > >
> > > > > Did you lower Emin in case.int to proper values (may be -6. Ryd)
> > > > >
> > > > > Javad
> > > > >
> > > > > >
> > > > > > Michael
> > > > > >
> > > > > >
> > > > > > ----- Original Message -----
> > > > > > From: "Javad Hashemifar" <s_javad at yahoo.com>
> > > > > > To: <wien at zeus.theochem.tuwien.ac.at>
> > > > > > Sent: Sunday, March 28, 2004 10:05 AM
> > > > > > Subject: Re: [Wien] Lithium 1s energy
> > > > > >
> > > > > >
> > > > > > > > I am trying to figure out why "analysis" is giving an energy
of
> > 0
> > > > for
> > > > > > the Li
> > > > > > > > 1S. The energy cut-off has been set to -6 ryd (the system
> > consists
> > > > of 34
> > > > > > Ge
> > > > > > > > and 1 Li atom). The binding energy of the 1S should be att
> > > > approximately
> > > > > > 55
> > > > > > > > eV relative to the top of the valence band maximum. Any
> > suggestions?
> > > > > > > Hello
> > > > > > > What about the partial DOS of Li 1S. Does it concentrated
around 0
> > Ryd
> > > > or
> > > > > > it is
> > > > > > > within a reasonable range.
> > > > > > > Bests,
> > > > > > > Javad Hashemifar
> > > > > > >
> > > > > > >
> > > > > > > =====
> > > > > >
> > > >
> >
> --------------------------------------------------------------------------
> > > > > > -----
> > > > > > > Javad Hashemifar phone :
> > > > ++49-30-8413
> > > > > > 4804
> > > > > > > Permanent : Physics Department, Isfahan University of
Technology,
> > > > Isfahan,
> > > > > > Iran
> > > > > > > Current : Fritz-Haber-Institut der MPG, Faradayweg 4-6,
D-14195
> > > > Berlin,
> > > > > > Germany
> > > > > > > e-mails: hashemi at fhi-berlin.mpg.de &
> > > > > > hashemifar at ph.iut.ac.ir
> > > > > >
> > > >
> >
> --------------------------------------------------------------------------
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