[Wien] Lithium 1s energy
Jorissen Kevin
Kevin.Jorissen at ua.ac.be
Mon Mar 29 15:47:02 CEST 2004
Sometimes bands are so narrow that they are not visible in DOS, even though they are there.
If you find the state you need among the eigenvalues produced by lapw1, then you should not worry. You could check the width of the band (eg in case.outputt); if it is smaller than your energy mesh for tetra, you will probably not see it.
Kevin.
-----Oorspronkelijk bericht-----
Van: Javad Hashemifar [mailto:s_javad at yahoo.com]
Verzonden: zo 3/28/2004 8:08
Aan: wien at zeus.theochem.tuwien.ac.at
CC:
Onderwerp: Re: [Wien] Lithium 1s energy
>
> TOTAL CHARGE INSIDE SPHERE 2.193461
it means that your calculation is most likely true. I suggest to draw total DOS
of Li (instead of Li S). It may help you to find the lost electrons.
>
>
> ----- Original Message -----
> From: "Javad Hashemifar" <s_javad at yahoo.com>
> To: <wien at zeus.theochem.tuwien.ac.at>
> Sent: Sunday, March 28, 2004 7:03 PM
> Subject: Re: [Wien] Lithium 1s energy
>
>
> > How much is the total charge inside atomic sphere of Li ( grep CHA034
> > case.scf).
> >
> > --- Michael Gurnett <michael.gurnett at kau.se> wrote:
> > > 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
> > > > > > > > > >
> > > > > > > > > >
> > > > > > > > > > =====
> > > > > > > > >
> > > > > > >
> > > > >
>
=== message truncated ===
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