Hello Sarah,
Here's another good place to look for ideas on making amorphous silica
models
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.024208
Best Wishes,
Vic Bermudez
Victor M. Bermudez
E-mail: bermu...@alum.mit.edu
___
Pw_
Hello,
I'm doing a NEB calculation for a reaction where I suspect that the
transition state might be paramagnetic. In the "engine_input" section I set
'nspin=2', and I set a non-zero starting magnetization for one of the atom
types. In the first SCF cycle of the first NEB iteration the abs
in vers. 5.1.
Thank you in advance for your help and advice.
Best Wishes,
Vic Bermudez
Victor M. Bermudez
E-mail: bermu...@alum.mit.edu
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Hello All,
I'm doing an MD calculation at finite temperature, and I'd like to
investigate the DOS at various times in the simulation. Is it physically
meaningful to compute a DOS without first relaxing the system to the
total-energy minimum in a static (T=0) calculation ? It seems like it
Hello,
I have a question about the IR intensities that are returned by Dynmat.x
following a Ph.x calculation. I am assuming that these relate to
normal-incidence transmission for radiation propagating along the z-axis. My
system is not isotropic. How would I get the corresponding intensiti
int #1 of 1 pool # 1
***
I notice that there are statements like "projectors nearly linearly
dependent". I'm not sure what this means, but it can't be good. I should
also note that this calculation is being done for a rather large system
(1280 elec
Hello All,
I'm running ph.x in QE vers. 5.0 and having a bit of a convergence
problem.
Reducing the value of alpha_mix(1) from the default value of 0.7 helps, but
if I try to change "nmix_ph" the program crashes immediately with an error
message saying "wrong nmix used". Is this a bug in
ther users will find this helpful.
Best Wishes,
Vic Bermudez
Victor M. Bermudez
E-mail: bermu...@alum.mit.edu
Sample Free-Atom Input File
&CONTROL
calculation='scf',
title='free Zr atom - should give (3)F ground state - using PBE/PAW',
atom.
Your comments point to a problem with my free-atom calculation, which I
will investigate further. Thanks again. This is very helpful. Your results
also validate the PAW pseudopotential for Zr, which was my main purpose in
this exercise.
Best Wishes,
Vic Bermudez
Victor M. Bermudez
E-mail:
200,
conv_thr=1.0D-9,
mixing_mode='plain',
mixing_beta=0.7D0
/
&IONS
ion_dynamics='bfgs',
upscale=1.D0
/
ATOMIC_SPECIES
Zr 91.22 Zr.pbe-spn-kjpaw_psl.0.2.3.UPF
ATOMIC_POSITIONS {crystal}
Zr 0.000 0.000 0.000
Zr 0.333 0.667 0.500
K
t my interpretation
of the Lowdin numbers is consistent with these discussions.
Any advice would be much appreciated.
Thanks,
Vic Bermudez
Victor M. Bermudez
Code 6877
Naval Research Laboratory
4555 Overlook Ave., S.W.
Washington, DC 20375-5347
victor.bermu...@nrl.navy.mil
Phone: 202-767-6728
x27;, which has to be
specified for Occupations='From_Input' ? Is there a reasonable way to
approach this kind of calculation in Quantum Espresso ? I've searched the
User Forum but couldn't find anything helpful on this subject.
Thanks,
Vic Bermudez
Victor M. Bermudez
Code 6876
20342683 8.304609872 7.300817121
Sb 2.096288690 4.750078727 6.845581956
Ga 1.894355025 -5.388868218 6.360351760
.
.
.
H5 -3.357548071 4.277997544 -6.2856418930 0 0
H5 -3.357547485 -4.277997519 -6.2856426880 0 0
K_POINTS automatic
3 4 1 0 0 0
I woul
6011
Ga 6.277129268 1.147167971 5.989478016
.
.
.
.
H5 -7.635543780 -4.277997026 -6.2856422810 0 0
H5 -3.357548712 -0.00728 -6.2856413790 0 0
H5 -3.357548071 4.277997544 -6.2856418930 0 0
H5 -3.357547485 -4.277997519 -6.285
ire supercell + O2. There has to be a better way, but I haven't been able
to find anything in the documentation or at the users' forum.
Any help would be much appreciated.
Thanks,
Vic Bermudez
Victor M. Bermudez
Code 6876
U.S. Naval Research Laboratory
4555 Overlook Ave., S.W.
ce for your help and advice.
Best Wishes,
Vic Bermudez
Victor M. Bermudez
Code 6876
U.S. Naval Research Laboratory
4555 Overlook Ave., S.W.
Washington, DC 20375-5347
Phone: 202-767-6728
FAX: 202-767-1165
E-mail: victor.bermudez at nrl.navy.mil
they
available somewhere ? Or are you saying that it doesn't matter at all which
functional is used for the pseudo-H PPs ?
Thank you,
Vic Bermudez
Victor M. Bermudez
Code 6876
U.S. Naval Research Laboratory
4555 Overlook Ave., S.W.
Washington, DC 20375-5347
Phone: 202-767-6728
FAX: 202-767
ge (1.25).
In spite of a previous forum exchange indicating that the
presently-available PZ PPs are adequate for pseudo-Hs in GGA calculations, I
would nevertheless like to generate one of my own as a learning experience.
Can someone please point me in the right direction ?
Thanks,
Vic Ber
Hello,
I'm setting up a slab calculation for the GaSb (100) surface using PW91
USPP's for Ga and Sb. I want to passivate the "bottom" (Ga-terminated)
surface with pseudo-hydrogens, which will require two Z=5/4 pseudo-H's per
Ga. However, the QE website gives only PZ pseudopotentials for ps
Hello,
Can someone please explain the criteria for the proper choice of
"k_min" and "k_max" in
NEB calculations ? The default choice in QE 4.3.2 is k_min = k_max = 0.2 a.u..
However,
when I run NEB job, the start-up information near the beginning of the output
file says:
suggested
e "restart" keyword,
of course, but what files are needed from the previous run ? Is there a
particular naming convention for these files that must be followed ? Is
there a special subdirectory where these files have to be placed ?
Thanks in Advance,
Vic Bermudez
Victor M
Hello,
I seem to be having some serious trouble getting total energies to
converge as I vary
"ecutwfc" and "ecutrho". This is for a slab-model calculation, using PBE and
USPP's, for
an HF molecule reacting with the surface of Si3N4. The total energy results I
get in
representative calcu
effect isolate an IS --> TS --> FS segment centered on the true
(highest-energy) TS in
the path. Is this the correct thing to do ? My activation energy would then be
the
difference between this TS and a system consisting of isolated free HF and bare
OH-terminated SiC (which I can easily com
Greetings All,
I'm struggling with a NEB calculation, and I wonder if someone can
advise
me. I first converged the path using NEB without CI. This took many
iterations (810 to be exact), but it got there in the end. I then restarted
with the optimized path and CI set to 'auto'. As you can
#x27;) are needed in the
input file ?
One final question ... does it make any difference whether I restart
using
the latest .path file from the previous run or manually, using the latest
atom positions in the .crd file ?
Thanks,
Vic Bermudez
Victor M. Bermudez
Code 6876
ratively if more than one lattice constant is
being optimized.
Hope this helps.
Best Wishes,
Vic Bermudez
Victor M. Bermudez
Code 6876
U.S. Naval Research Laboratory
4555 Overlook Ave., S.W.
Washington, DC 20375-5347
-- next part --
An embedded and cha
'relax'
or 'scf' calculation.
Has anyone seen this sort of behavior before ? I've looked for, and
not found, anything
relevant in previous postings.
Thanks,
Vic Bermudez
Victor M. Bermudez
Code 6876
U.S. Naval Research Laboratory
4555
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