Dear Gabriele,
Thank you for your great comments! So as i understand the key for orbital
overlap is additional summation over spin components. This makes a lot sense to
what i see - the odd-even alteration of 1 or 0 overlaps. In other words Psi_1 =
psi_1,1 , Psi_2 = psi_1,2, ... Psi_2n+1 =
i would also suggest not to forget about spin-polarization, that is if you
simulated neutral system with nspin = 1 (no spin-polarization), in the case of
+1 or -1 charge you will have one electron less or more so now should not
forget to turn on the spin polarization nspin=2,
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Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni
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On Fri, Aug 24, 2012 at 3:42 PM, ramzi alaya wrote:
> Dear all:
>
> I will study the structural properties of zinc blende ternary alloys. The
> calculation will be performed on a supercell 16 atoms (1 * 1 * 2). My
> question is as follows:
> How do I define my input parameters (ibrav, celldm).
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> University of Rochester
>
> aakimov at z.rochester.edu
> ___
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? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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On Aug 21, 2012, at 16:39 , karan deep wrote:
> Birch function used in this program is P(V) equation and for
> istate=1 i.e birch 1st order
> is actually a 3rd order Birch-Murnaghan equation of state as
> mentioned in WIKIPEDIA
> page
I took the so-called "Birch 1st and 2nd order" and
On Aug 23, 2012, at 20:46 , Elie M wrote:
> I still get that the three first values of the frequencies are
> negative.
> Does this confirm the instability of the system?
likely, but you should first of all verify the effect of applying the
Acoustic Sum Rule.
P.
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Paolo Giannozzi, Dept of
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