Finally, I do not understand what you're doing with the magnetization
and Hubbard U, but I'm don't know that method very well, hence I'll
leave any comment to more expert people.
good work!
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 4
On 10/28/2013 06:53 PM, Jan Gryko wrote:
> I have no problem linking with fftw3, but when I try to link with the ACML,
> it cannot find all subroutines.
Are you sure you are linking correctly?
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33
y hand?
best
> Is there anyway to bypass this issue in existing results? and calculate
> lambda and Tc?
Send the input files you are using and the header of the dyn files to
this list for more accurate answers.
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Pari
t; here?
Dear Mike,
if you oonly have 32 cpus it is a bad idea to run 4096 parallel processes.
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te co
>
As already said, this is not the XCD mailing list.
However, this looks like a possible conflict of variables between
different versions of xcrysden. Clean up the hidden file $HOME/.bashrc :
remove every possible reference to xcrysden, then reboot your computer
(or at least the session) and t
repared some time
ago: <https://www.dropbox.com/s/rl3vtbpajiiilni/qe-belfast13.tgz>
If you also do PART1 and 3 it would not hurt... it takes a few hours.
good work!
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: http:/
pression that SCF would diagonalize the empty bands with
reduced accuracy, while NSCF would diagonalize all the bands with full
accuracy. However, quickly checking the source code I found no trace of
my memory; possibly I did not recall correctly.
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC --
urs if you reuse a 4.3.x
make.sys file in 5.x; to fix it either re-configure (but that pretty
much kills the point of reusing make.sys) or add this line to make.sys:
ELPA_LIBS_SWITCH = disabled
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44
On 07/01/2013 12:26 PM, Vincenzo Verdolino wrote:
> Here is part of my input file
Guess: It could be a combination of smearing set too high with the
number of bands set too low.
good work
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084
y here:
http://arxiv.org/abs/1305.5973
cheers
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
--
ation used for the reference isolated atom
does not matter.
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu
part of your
question: you can modify it yourself in Modules/parameters.f90. Do not
forget to recompile the code afterward.
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
n your input.
Why don't you try the latest version 5.0.3 of the code?
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
. In the latter
case, it is important to check that the final state actually retains the
magnetization you asked for.
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 2
ine
K-POINTS crystal
I do not know where you found it, but it does not exist in matdyn
(scarce) documentation.
of course, you can just run matdyn, no need to repeat the entire
calculation.
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084
non, epsilon, raman...) calculations it's better to use a much
stricter conv_thr (i.e. 1.d-12). Sometimes I even reduce the hard-coded
threshold (ethr) in PHonon/PH/set_defaults_pw.f90
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 08
.
On the other hand, if ibrav is different from 0, you have to check the
corresponding cell definition in PW/Doc/INPUT_PW.txt and set celldm(1)
accordingly (in bohr).
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skyp
re pickier than others, thank you for reporting we will fix
it for the next release.
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115,
wo; the wavefunction grids, each
centered around its k point; the spherical grid, for ion-centered
quantities that depend only on |G|. I'll go more in depth on these
subjects if there is some demand.
hth, bests
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
the code snip you pasted have nothing to do with the
fourier transform; they are a re-shuffling of the order of the plane waves.
That said, the noise in "after" looks like a typical example of
aliasing. Like here: <http://en.wikipedia.org/wiki/File:SquareWave.gif>
bests
--
D
aces.
good work
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
-- next part --
An HTML att
hope Stefano can be more helpful
> Thanks, Natalie
>
you're welcome
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
nd, there is a code that reconstructs the PAW charge
(it's pawplot.f90 in the PP/src directory), I do not know if it has
anything in common with what you did. I'll have a look at it if you
wish, if it improves prowfc it is of course welcome.
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC
ut I cannot be sure either: I have not seen your input nor your output
file.
best regards
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4
;inputpp is the index of the k-point, as listed
in the output of pw.x. If you want to plot a specific point that is not
in the list you will have to do a nscf calculation first.
best regards
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / s
eliable?
It is
> And can you provide some suggestions?
>
Provide a sample case where do you think QE is failing
best regards
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-2
tly high energy every
pseudopotential fails.
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
id breaking symmetry)
there are many ways to enforce these 2 simple rules, wsweights is just
the most complicated
>
> I would really appreciate if you could shed some light on these issues.
>
> Many thanks once again!
you can find a longer explanation in appendix C of this pre-prin
mining a process you can
detach the debugger and proceed with the next one.
best regards
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
t confused about this topic, do
> you have any paper to recommend me?
>
I do not have any paper where this is mechanism is explained in
detail... maybe someone else who's reading this thread can recommend
some reading?
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Unive
nd any {k+q} grid are just shifted and
re-indexed w.r.t each other.
I hope this helps, it is a bit confusing but it makes sense eventually.
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~pa
On 04/12/2013 11:35 AM, Sakhrawi Taoufek wrote:
> my input is :
> &inputpp
> prefix='fe',
> outdir='$outdir',
> degauss=0.01,
> Emin=2.0, Emax=22.0, DeltaE=0.1, smoothing=0.3,
> /
>
Starting from version 5.0 you must repla
=browse&path=%2F%2Acheckout%2A%2Ftrunk%2Fespresso%2FPHonon%2FD3%2Fd3_setup.f90&revision=10127>>
and recompile the D3 code to fix the problem.
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.imp
three inputs (pw, ph, d3) as well as any
script you are using to run them and I'll try to reproduce your problem:
without it is impossible to say anything definitive.
cheers
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:
its all-electron
configuration as
[Xe] 4f14 5d3 6s2
or
[Kr] 5s2 4d10 5p6 4f14 5d3 6s2
it does not matter. The states that go to valence have to be specified
later on.
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:
rk properly if you let nrXX alone?
best
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
asy to do. I know that some work
in this direction has been done, and IS being done right now. i.e. PW
can be used as a plugin for PLUMED (or PLUMED as a plugin for PW,
depending on the website you're on); so maybe you can study and reuse
this interface mecanism.
cheers
> Kind regards
e two distinct non-degenerate solutions could exist
and be separated enough that the initial guess can matter.
>
> Thank you!
> Best regards!
you're welcome
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-in
3 and so on.
It takes some thought and some time to understand wsweight; if I
remember correctly, Schwarz inequality is used <
http://en.wikipedia.org/wiki/Cauchy%E2%80%93Schwarz_inequality>
<http://en.wikipedia.org/wiki/Cauchy%E2%80%93Schwarz_inequality>
bests
--
Dr. Loren
entropy?
I don't know :)
> Thank you for your responses.
>
> Best regards,
tchao
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4
a specified occupation? Is there a bug in the code?
did you not see my answer?
bests
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussi
to fixed.
bests
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
p.s. you can also prepend "auto:" to the value of fildrho, which will
automatically generate the name of the file, i.e.
fildrho = "auto:drho"
you must do it in both input files.
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275
g was quite high.
Now, the stupid ascii file is not written any more, which made you
think that the fildrho is not written, and the binary file is always
written in the same place (outdir/_ph0). So, please, just believe me:
use different names for the two files and everything will work.
best
On 20 March 2013 10:10, Aaditya Manjanath wrote:
> fildrho='Si.drho',
> fild0rho='Si.drho',
Dear Aaditya,
you cannot use the same name for both files; they will be written one
over the other.
bests
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit?
ckerItemEdit&tracker_item_id=38&start=0>
Anyway, just replace all the NaN with 0 to get a decent postscript.
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te co
"***"
instead of the actual number. Try to find the problem in the ps file,
then go back to the fortran to fix it. It is not as hard as it sounds.
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc
March 2013 14:46, Yue-Wen Fang wrote:
> Dear Dr. Lorenzo Paulatto
> Thank you! In the tutorial* INPUT_LD1.html*, it says that
> rcore REAL
>
> Matching radius (a.u.) for the smoothing of the core charge.
> If not specified, the matching radius is determined
> by the condi
On 12 March 2013 13:14, Yue-Wen Fang wrote:
> I really don not know how to understand "push slightly outwards"?
make it larger
> In addition, why to try rcore=2.0 but not other values?
2.0 is an example, try other values too
bests
--
Dr. Lorenzo Paulatto
IdR @ IMPMC --
pin degeneracy put somewhere else.
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
ing" module (google it, if you want to
knowmore).
It is not the default yet, because it is not clear if the new method
is supported by all compilers, but when it is supported I find it it
more reliable.
bests
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone
Try to set
MANUAL_DFLAGS = -D__ISO_C_BINDING
in make.sys, than make clean and recompile.
cheers
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 11
tion in the parallel case. Maybe
this feature got lost at that time, it should not be too difficult to
put it back, but it requires time.
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
You must set all the three dimensions: nr1, nr2 and nr3 for your
setting to be taken in account. In the most recent versions of the
code there is a warning in the output if you specify only one of the
dimensions, I'll add a comment in the manual too.
best regards
--
Dr. Lorenzo Paulatt
Thank you for reporting.
It is a known bug of v5.0.2 see here for a fix:
<http://qe-forge.org/pipermail/pw_forum/2013-January/100812.html>
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.imp
er manual available online <
http://www.quantum-espresso.org/wp-content/uploads/Doc/ph_user_guide/>
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16
st).
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
hose that contain the irrep
parallelism, but it may be possible to recompose the 2.
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place
any case the result is that we have interference
between different augmentation spheres.
I've spent an afternoon in a naive effort to reimpose orthonormality on the
G-space grid but could not finish before having to move on more urgent
matters. If any good-soul has some time to dedicate t
c
>
I'm not sure if there is any simple solution and I cannot help you farther
as it depends on details on your system which I do not have. It would be
nie to see what "uname -a" returns on your system, to see how the harmless
update of autoconf could break it
bests
--
Dr. Lore
ultrasoft
pseudopotential. Try to read something about this subject i.e. here <
http://www.stanford.edu/~hkulik/www/Tutorials/Entries/2012/4/17_Convergence_101.html>
(the "dual" is ecutrho/ecutwfc)
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0
Dear John,
it is not possible, but if you have the input (recent version UPF have the
input included in the file) you can generate the pseudopotential with the
4.3.1 version of the ld1.x code
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275
ve me
> some information on why the total energy changes?
>
Dear Tram,
maybe you did not use 2 sets of k-points that map perfectly from one system
to the other.
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http:/
is a semiconductor, not a metal.
>
> If it is not a metal, you can normally use fixed occupations.
>1. After my relax calculation is done, should I run a scf calculation
>again with atomic positions I get from relax calculation?
>
> You only need to for variable cell
nnot just reduce the cutoff, you need to test convergence
and use a converged value. If you are running out of memory you can either
but a bigger computer or study a smaller system. In some specific case
changing the parallelism scheme or some computation parameter can help.
bests
--
Dr. Lore
Dear Martin,
which version of the code are you using?
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?de
m using a 4.2.1 version.
>
There was a bug with pools up to a certain version, use the latest one (and
apply this fix: <
http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2Ftrunk%2Fespresso%2FPHonon%2FPH%2Fsgam_ph.f90&r1=9630&r2=9724
>)
bests
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Dr. Lorenzo Paul
Dear Tian,
please see my post from February: <
http://www.democritos.it/pipermail/pw_forum/2012-February/023255.html>
best regards
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paul
om. If I remember
correctly, those in the dyn files do not include it.
> * the q-points (I guess fractional w.r.t. reciprocal unit cell)
>
cartesian axes in units of 2pi/celldm(1)
> Thank you.
>
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33
do *exactly* as it says on the web page:
svn checkout http://qeforge.qe-forge.org/svn/q-e/trunk/espresso
bests
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phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te c
d" phonon dispersions, even
if they are not properly relaxed; when the symmetry is lower even a small
displacement from the equilibrium will give some negative frequency.
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype:
84/mkl/include -c hills.c
>
> Deat Ruchir,
your compiling environment seems to be mixed up.
Try to restart from scratch, make clean than reconfigure with
./configure [any of your options] MPIF90=mpiifort FC=ifort CC=icc
and recompile
bests
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS &
efunctions from two artificial replicas of the graphene
bilayer to hybridize with each other, which is an unphysical effect.
bests
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail:
Here they are (for now):
*https://www.dropbox.com/s/2zkiebh2ss1owgx/all_test_pseudos.tgz*
some pseudos from the examples may still be missing, but at least all the
tests should run. Just uncompress the archive in the pseudo/ directory
inside QE
bests
On 3 December 2012 15:05, Lorenzo Paulatto
the example and test pseudos somewhere
I'll be glad to prepare it (for you, and for me too as I'm going to need
sooner or later).
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr
etail for us to understand.
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
-- next par
han the band structure should be the same in
the two case.
bests
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
---
On 29 November 2012 09:34, Maryam Jamali wrote:
> Please let me know, could I define dummy atom in ATOMIC_POSITIONS in pw.x?
> if it could, how?
> Thanks in advance,
>
>
What do you mean by "dummy atoms"?
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--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Unive
>
What are these numbers?
>
> DO you meet this case? Could you tell me the reason or how to correct it?
>
Did your phonon dispersion look ok in the first place?
Did you actually compute the el-ph coupling and found it to be uncorrect?
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPM
SPRESSO is not photoshop, i.e. you cannot just play
around with parameters until you get something you like. You should
understand the meaning of every variable in the input in order to learn
something new. Refer to the user manuals in directory PW/Doc.
--
Dr. Lorenzo Paulatto
IdR @ IMP
e files and xcrysden
xsf files.
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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On 14 November 2012 08:10, patriot pershing wrote:
> Dear all
> i have modified the mixing mode and smearging parameters and the total
> energy converge but it take many iteration (14-20 iteration by relax step)
>
> It is normal if you have many atoms.
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Dr. Loren
urface, making convergence unstable. You coudl also try to
set mixing_mode="local-TF" in &electrons, it helps sometimes.
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
omputes the dynamical matrix and store it in the fildyn files, then
it also diagonalize it, but you can ignore this part if you wish.
>
> Thanks
>
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.imp
Yes, it was another thread: <
http://pwscf.org/pipermail/pw_forum/2012-October/099881.html> (please note
that the mailing list archive has moved since october 4th).
I'm happy you could sort it out
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33
m mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 p
lo_to_split=.FALSE.
ENDIF
!
!!! CALL nonanal (nat, nat_blk, itau_blk, epsil, qhat, zeu,
omega, dyn)
i.e. set lo_to_split to .false. in every case and do not compute the
non-analitical long-range term.
Then recompile the phonon code
best regards
--
Dr. Lorenzo
eems that the latter was the case,
maybe you did a small mistake while editing make.sys?
Try to compare make.sys with make.sys.in and/or do a "make veryclean" and
redo the compilation from scratch.
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 442
On 6 November 2012 10:11, Giovanni Pizzi wrote:
> try also to put the &electrons namelist before ions and cell. This
> should solve the problem.
>
>
That is it! I'm not sure it is stated in the documentation, but &electrons
must always preced &ions and &cell.
On 6 November 2012 10:10, ??? wrote:
> what at bottoom is my input for and thank you for your help!!
>
>
Please post your output too.
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.
range character in your
input (you can check with "cat -v input.file" and see if anything strange
appears).
In a desperate case, you may try to invert the order of the namelists &cell
and &ions, with some compiler one of the two orders is not good, but I do
not remember which.
go
every dataset
must be tested separately and its convergence thresholds determined w.r.t.
the desired accuracy.
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te cour
not very hard to do, but a bit boring as it
requires a rethinking of the code structures.
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--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4?16 Bo?te courrier 115, 4 p
gt;
If I remeber correctly, replace \Delta\psi from eq 28 in eq 23
>
> 2. Why the left side of Eq.25 has a null eigenvalue?
>
>
It may be better explained in Messiah "Quantum mechanics" book (1962), have
you tried to have a look there?
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--
Dr. Lorenzo Paulatto
IdR @ I
problem at all. Finally, you can think of a specific criteria to
discriminate the bands in a specific material, but implementing it is up to
you.
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--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upm
comes Gamma (weight 1/4) + X =a/2pi(1
0 0) (weight 3/4) in the FCC cell. In general it is not easy, you will need
to think some time (let's say a few hours) about it.
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:
528, 220)
> Arrays for rho mixing 854.30 Mb (6998400, 8)
>
>
Dear Ihsan,
I would bet you are running out of memory. There should be some sign of it
in the various output files that the queue system generates.
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Univer
On 16 October 2012 05:09, Kyeong-hyun Park wrote:
> Dear Dr. Lorenzo Paulatto
>
> Thank you for your suggestion though, unfortunately commenting out the
> statement didn't resolve
> my problem.
>
Well, I think your first problem was solved. However I'm not sure if y
On 15 October 2012 07:24, Kyeong-hyun Park wrote:
> Dear Dr. Lorenzo Paulatto and other users
>
> First of all, thank you for your advice.
>
Hi,
in order to properly remove the anisotropy you must also comment out the
line
CALL nonanal (nat, nat_blk, itau_blk, epsi
ode, but maybe you have
not (the code is unnecessarily complicated)
4. I do not have a handy example to check out how to enable/disable LO-TO
splitting, but if you want to send me the *dyn files I'll have a look
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +
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