It may be worth looking at the CRYSTAL17 tutorial on this.
http://tutorials.crystalsolutions.eu/tutorial.html?td=ts&tf=tutorial-ts_crystal#energytol
CRYSTAL does not use NEB but does suggest you use a high SCF tolerance 10-11H.
It may also be worth looking at their method.
The only place I have
The Wikipedia article on metalloids says it's the overlaping valence and
conduction bands that define semimetals in physics.
Following textbooks in chemistry could lead to confusion as many chemists still
use the term for elements that cannot be classified definitively as metals or
non-metals
In the paramagnetic state, as Prof. Blaha says, the atoms still have magnetic
moments but they are randomly oriented. This arises when the thermal energy is
sufficient to overcome the spin-spin coupling. I would expect a calculation on
Gd at 0K to give you a ferromagnetic state with very small s
There is some confusion here about types of paramagnetism.
If the spin-polarised and non-spin polarised results are the same, it merely
means that the spin up and spin down bands are at equal energies. Pt has no
unpaired spins so no magnetic moment. It could from the calculation be
diamagneti
I have been following this thread and I think there is some confusion.
1. On the thread it said that the experiment showed it was Pauli paramagnetic.
This is the type of magnetism displayed by some metals e.g. sodium which is
only apparent if you apply a magnetic field.
2. If you include spin i
Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von E.A.Moore
[e.a.mo...@open.ac.uk]
Gesendet: Donnerstag, 7. September 2017 11:02
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] About the magnetic moment of vanadium in
Your calculations are probably fine.
Apologies for my previous posting but my point was partly that I think you said
the experimentalists claimed it was Pauli paramagnetic.
Pauli paramagnetism is not the type of paramagnetism that arises from unpaired
electrons on metal ions in, for example, t
cm3/mol is the unit of the molar susceptibility in the cgs system. Did you want
to convert it to the mass susceptibility in cm3/g? If so you need to divide by
the relative molecular mass.
Should you not use SI rather than cgs units?
Elaine A. Moore
From: Wien [mailto:wien-boun...@zeus.theoche
If you want to study a pair of interstitial N atoms, you must add two N atoms,
not replace P. Or if you are replacing P by two interstitial N atoms, you
remove one P and add two N at new positions.
Interstitial means the atoms are not on lattice sites.
If the reduced cell has 16 inequivalent at
-Original Message-
From: Kakhaber Jandieri [mailto:kakhaber.jandi...@physik.uni-marburg.de]
Sent: 06 July 2010 15:28
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Interstitial N-N pair in GaP supercell
>My final goal is to study the influence of these interstitial structures
I don't know why it starts again, but I guess there will be a minimum with the
two atoms at the N2 distance as the N2 bond is very strong. You could start by
putting your N atoms farther apart.
Elaine
-Original Message-
From: Kakhaber Jandieri [mailto:kakhaber.jandi...@physik.uni-marbur
There is no reason you should not do a calculation for monoclinic and triclinic
systems. Look at the error message you have. Then check the User Guide and
previous questions. Only after trying suggestions from there write to the
mailing list with details of your files and error message.
Elaine
Try P21/c or space group 11, but be carefuk as it maybe a non-standard setting.
Elaine A. Moore
Open University
From: Sherif Yehia [mailto:wien542...@yahoo.com]
Sent: 09 July 2010 14:18
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] enthalpy of formation
For NMR you need CASTEP at the moment but I believe there are plans to add this
capability to WIEN2k in the future.
Elaine A. Moore
Chemistry Department,
The Open University
From: Ahmad Ranjbar [ranj...@imr.edu]
Sent: 30 October 2010 11:55
To: A Mailing list for W
You may want to study Mg-doped GaN as this would be a p-type semiconductor but
you certainly would not want to study antiferromagnetic coupling between Mg2+
ions as Prof. Blaha has pointed out.
However if you were interested in Mg-doped GaN you would probably want a low
level of dopant and hence
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