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Dear Matteo,
Thanks very much. Yes, they are fractional coordinates of one Te atom
(Te1 atom), that is, atomic position in the unit cell. I am sorry for the
confusion. What I mean is that the energies of the two positions seems to
change little comparing to their position change. The lattice
Dear Baoling,
I probably missed the point in the previous email. You probably meant that
you are considering two different atomic positions for Te atoms along one
direction at least. You are finding very close energies for the two
positions, but they seem to be close too (depends on the cell pa
On Jan 15, 2007, at 4:13 , stewart at cnf.cornell.edu wrote:
> [...] I am running into insufficient virtual memory complaints when
> running pp.x, even when I run the parallel version.
this is very strange: pp.x shouldn't require more memory than the scf
calculation. Actually it should require mu
On Fri, 12 Jan 2007, Jess Kondor wrote:
JK> Hello everyone,
jess,
JK> Does anybody have a good Ba ultrasoft pseudopotential in LDA approximation?
JK> I generated one from vanderbilt library, but I feel did something wrong -
in case nobody responded yet and just as a caveat for everybody else.
On Jan 15, 2007, at 8:07 , Ezad Shojaee wrote:
> dear Mr. Giannozzi
please address to the forum. Effective now, I will ignore all messages
directly addressed to myself.
> what's your opinion ?
my opinion is that in order to have a nonzero (although small)
possibility to see your problem addrese
On Sun, 14 Jan 2007 stewart at cnf.cornell.edu wrote:
DS> Hi everyone,
hi derek.
happy new year.
DS> I have been looking at a fairly large system (160 atoms) with a nanowire
DS> between two (111) leads in PWscf. I have converged the system, but now I
DS> would like to plot out the charge de
On Jan 15, 2007, at 20:27 , Peter Winey wrote:
> I am trying to do a structural relaxation on a relatively large
> system,
> which has 240 atoms in one unit cell [...] at the end of the 2nd
> iteration
> (which also finished ok), after the program printed out:
> ---
On Jan 11, 2007, at 6:20 , Rudra wrote:
>
> i am workin in noncolin magnetism and gave my file as:
> ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
> ecutwfc =18.0 ,nelec=1
> starting_magnetization(1)=.5,
> noncolin=.true.
>/
> &electrons
> mixing_beta = 0.7
> conv_thr = 1
On Dec 22, 2006, at 9:20 , Javad hashemifar wrote:
> I am trying to relax a tetragonal interface supercell at different
> values of vertical lattice parameter (celldm(3)). I am using
> calculation=relax and the namelist IONS is as follows:
>
> ion_dynamic = bfgs
> bfgs_ndim= 3,
> pot_extrapola
On Jan 4, 2007, at 14:00 , wlyim at puccini.che.pitt.edu wrote:
> Unfortunately, ph.x still gave wrong results [...] Is there any
> benchmark test on NEC machine for the latest version of espresso?
there are examples (examples 2, 5, 6 notably), that have been
reported to work with Nec sx-8. Do th
Dear Peter,
If you have to deal with large systems in a supercell
sampled only at the gamma point, you could perform
ionic relaxation using the CPV code cp.x.
For this task you should peform a damped molecular dynamics,
using either a Car-Parrinello or a Born-Oppenheimer
scheme, (the latter should
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.3
/
&ions
upscale=10
/
ATOMIC_SPECIES
C 12.0107 C.pbe-van_ak.UPF
H 1.00794 H.pbe-van_ak.UPF
K_POINTS {gamma}
ATOMIC_POSITIONS {crystal}
C
...
H ...
...
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Dear Baoling,
I will try to address some of your questions.
On Jan 15 2007, naivebamboo Huang wrote:
>Dear PWscf users,
> I am trying to calculate the phonon eigen modes of Bi2Te3 crystal
> at gamma point. The fraction of one Te atom has two different reported
> values in the literatur
Dear PW users,
I read some of the codes from PW to determine the
Fermi energy - namely sumkg,efermig and other related
ones. I can't understand something here.
In function
sumkg(et,nbnd,nks,wk,degauss,ngauss,e,is,isk), the
parameter 'isk' could be 1 or 2 to determine the spin
components: 1 for up
Dear PWscf users,
I am trying to calculate the phonon eigen modes of Bi2Te3 crystal at
gamma point. The fraction of one Te atom has two different reported values
in the literature (x1=0.792, x2=0.7905). I want to know which value is more
appropriate. I calculated the energy of the cell an
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