On 10/01/15 18:41, siham Sadki wrote:
> K_POINTS {automatic}
> 10 10 1 1 1 1
Dear Siham,
using a k-point grid shifted along the Z direction is wrong for 2D
materials, it is also probably wrong for applying dipfield.
kind regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Univer
n parallel. If you are using the
pre-packed version of mpich that comes with some linux distributions you
have to install the development version of the package.
In any case, I *strongly* recommend that you seek the help of some local
linux expert (i.e. anybody with some exprience will do).
kind
;
>> > >
>> > >
>> > > Thanks!
>> > >
>> > >
>> > > Dr. G. A. Bocan
>> >
>> > >
compare with the
q-point to decide if a mode is L or T.
cheers
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
_
the long range LO-TO splitting kicks in.
>
> Also, I want to know the details (or please refer any source or
> tutorial) and difference of *"fleig"* and *"fldyn". *Surprisingly I was
> not able to find any frequencies in fidyn out put file. My out put is as
> f
0.00 0.00 0.00 0.143430 0.00 )
> ******
>
> *AB2.freq*
>
> &plot nbnd= 9, nks= 1 /
> 0.50 0.50 0.50
> 43.9819 55.4437 71.3830 92.18
is neither. You can then associated the frequency with the
label.
HTH
On 20/11/14 15:43, Kondaiah Samudrala wrote:
> Dear Dr. Lorenzo Paulatto
>
>
> Thank you for the conformation.. How can I distinguish the both modes.. i.e
> whether LO or TO. Because, in the phonon dispersi
The phonon dispersion will automatically include LO-TO splitting, if
effective charges are found in the force constants file.
kind regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paul
On 17/11/14 23:37, Youssef Aharbil wrote:
> Dear Quantum espresso,
>
> What's the utility of the new program manypw.x?, I got a look in
> manypw.f90 but didn't find lot of explanation.
>
To run several different input files of pw.x with a single MPI instance
kind
scf.org>
http://pwscf.org/mailman/listinfo/pw_forum
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+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24
inside the first unit
cell (which is a trivial operation in crystal coordinates) before doing
this operation.
However, I have yet to see somebody do that and it adds annoying phase
factors in a code that's already complicated enough.
cheers
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS &
um-espresso.org/wp-content/uploads/Doc/INPUT_PP.html#idp42384>
kind regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courr
_mpi_float'
Thanks & Regards
JaiKumar S
HPC -Engineer,
HCL Infosystems Ltd,
PH : 09751855415
Email:jaikuma...@hcl.com
<https://webmail.hclinsys.com/src/compose.php?send_to=jaikumar.s%40hcl.com>
Technology that touches lives
___
Pw_forum mai
scales with
the square of the number of k-points. By setting nqX to a fixed value
the scaling becomes linear again when nk is bigger than nq.
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/
t electrons in the vacuum. About 6 or 7
Angstroms of vacuum is enough.
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 4 place
On 10/06/2014 08:39 PM, Nicola Marzari wrote:
> you didn't close the namelist ions with a / at the end.
> also, not sure the ! are read correctly,
they are
everything after ! is a comment
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 /
these numbers. Your help is highly
> appreciated.
>
>
> Thanks in advance
>
> Elio
> University of Rondonio
> Brazil
>
>
> ___
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/
rantee that it makes sense, but it may be enough for your
application.
kind regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 0
;
> with respectful regards
> Said Asma
>
> ***
> Said Asma,
> PhD. LMCN,
> Facult? des sciences de Monastir,
> Avenue de l'environnement 5019-Monastir,Tunisie
> E-mail :saidasma1987 at yahoo.fr
>
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ems in QE 5.0.3.
>
> As far as I can understand, the error occurs in
> CALL invmat (3, rot, overlap, value)
> (sym_base.f90, line 240) since all elements of the rot(3,3) array are zero.
>
>
> Help please...
> Thank you in advance.
>
--
Dr. Lorenzo Paulatto
IdR @
le.
kind regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
Dear Fataneh,
You asked the same question the 29th of July and I already answered you
once. Did you read my answer?
Kind regards
Lorenzo Paulatto - Paris
On 5 Aug 2014 08:10, "fataneh bostan afroz" wrote:
> Dear
> I want to calculate optic properties of ZnO bulk using quantum
witch Ni to C, the error dissappear.
> My question is, how can I make this work if I need to name this way?
> Thanks for any suggestion.
> Best wishes
>
>
>
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> http://p
On 07/30/2014 04:43 PM, Kondaiah Samudrala wrote:
> Respected Dr. Lorenzo Paulatto,
> Thank you for Quick reply..May be it is basic and crude to ask like this.can
> you please explain me the*"**displacement pattern of the atoms"* in pwscf
> output.. I am not clear..Ot
thogonal the mode is transverse.
When a special q point has a symmetry equivalent copy that is orthogonal
to itself, TA and LA will be degenerate, I'm not sure this is the only
case when this can happen.
bests
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)
4 12:00 PM, ashkan shekaari wrote:
> i had this kind of error
>
> it does gonna help you
>
> try it
>
> On 7/30/14, Lorenzo Paulatto wrote:
>> On 07/30/2014 11:07 AM, ashkan shekaari wrote:
>>> in the files scf.in and nscf.in always use wf_collect=.true.i
vice, I understand your good willingness
but performing a DFT calculation is not like photo retouching, where you
just tweak random parameters until it looks good.
kind regards.
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.i
t pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
-- next part --
Ry
>
I'm curious where did you get these numbers from?
Using less than 4 times the cutoff of kinetic energy for charge density
is not something that should be done without careful testing.
kind regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+3
es. With the
same money you can probably grab special offer desktop from Dell with
only 4 cores, but each 4 times faster.
cheers
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courr
) )
fac = vloc (igtongl (ng), ityp (na) ) * tpiba**3 * omega
*exp ((0.d0,1.d0)*gtau)
d3vloc (nl(ng),na_i, na_j, na_k) = fac * g (icart, ng) * g
(jcart, ng) * g (kcart, ng)
enddo
CALL invfft ('Dense', d3vloc, dfftp)
enddo
enddo
enddo
cheers
--
D
0240 China
> M:germaneau at sjtu.edu.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
>
>
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IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275
Dear Benyahia,
phonon should have produced a dynamical matrix file which also includes
the displacement patters. You can compare thos with what is reported in
literature to give assign the correct names. It is a long and boring
job, but it gets easier with practice.
bests
--
Dr. Lorenzo
On 07/15/2014 10:15 AM, Giovanni Cantele wrote:
> the shell script is not able to make mathematical operations, so if
> you write
> ecutrho=$ecut*8
Actually, the bash shell can do some integer arithmetic. This would work:
ecutrho = $[$ecut*8]
hth
--
Dr. Lorenzo Paulatto
Id
quot;dithiol between gold leads"
sounds like a 2D or even 1D system, are you sure your choice of k-points
is consistent?
regards
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.impmc.upmc.fr/~
On 06/25/2014 03:10 PM, toufik esssakhri wrote:
> a.u for the forc_conv_thr means Ry/bohr**3 and for etot_conv_thr is Ry??
Ry/bohr, not Ry/bohr^3: it's a force.
>
> i want just to check is this true or not.
>
it is
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit
output file.
>
> Please help me overcome this problem.
>
> Thanks in advance
>
>
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Dr. Lorenzo Paulatto
IdR @ IMPMC
ut is:
>
> Z* not found in file CuSbS2-dyn.fc, TO-LO splitting at q=0 will be absent!
>
> please help me
> thanks
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>
--
Dr.
dir, not in pseudodir. Can you make a copy of
the table in $outdir/$prefix.save (there should already be copies of the
pseudos there) and retrry?
kind regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~
memory, do you have plenty of it?
regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
-- next part --
> Vardha.
>
>
>
> Dept. of Chemistry
> IISER Bhopal,
> India.
>
>
>
>
>
> ___
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Dr. Lorenzo Paula
delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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>
>
O.pbe-rrkjus.UPF
>
> ATOMIC_POSITIONS crystal
>
> O 0.217969593 0.389882242 0.401960243
>
> K_POINTS automatic
>
> 5 5 2 0 0 0
>
Sorry, I only just noticed the K_POINT... why are you using anything
different from Gamma? This is supposed to be an isolated syst
d molecular
>
> Wuhan University
>
> Wuhan, China
>
> Email: cjxxjc729 at gmail.com <mailto:cjxxjc729 at gmail.com>
>
> -------
>
> Junxiang Chen
>
> Ph.D. candidate
>
> Department of chemistry a
On 04/24/2014 04:25 PM, Amin Torabi wrote:
> Lorenzo,
>
> Any idea where I can get one?
>
I think there are a couple here:
<http://www.quantum-espresso.org/pseudo-search-results/?el_id=29&unp_id=7&fun_id&colum_k&origin_id>
cheers
> --
> Dr. Lorenzo Pa
ailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.impmc.upmc.fr/~paulatto/
> 23-24/4?16 Bo?te courrier 115, 4 plac
you need to close the namelist with a "/"
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
inp
>>> mpirun -np 16 pw.x < input.inp
>>>
>>> In the archives of this mailing list I have seen some similar
>>> problems,
>>> but in spite of this I was still not able to solve my problem.
>>>
>>> I would appreciate very much if
xtremely likely that it supports the
functional you need.
kind regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
ssh qeforge.qe-forge.org
what happens?
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.impmc.upmc.fr/~paulatto/
> 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
-- n
ORE THE BELOW CLEANUP MESSAGES
> =
> APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
>
This is a message from your queue system, whatever caused the program to
stop happened before
bes
e completion of self consistent calculation saying:
nq must be a divisor of nk in the same direction, in particular nq3 must
always be one in your case
lp
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~p
On 04/09/2014 05:04 PM, ??? wrote:
> when running GRIR443, there is an error:
Does directory "./grir443" exist?
If yes, try cleaning it/deleting it.
If no, can you create it?
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084
at it says after 2 iter ,convergence
> NOT ACHIEVED
> then i am wondering since convergence not achieved, how can i
> guarantee its correctness?
>
Dear ???,
you cannot.
If you want a correct result you must converge it.
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS &
!
>
It does have a parallel version, but did you compile it correctly?
Please send us your make.sys file (rename it to something else, as .sys
files are often blocked) so we can double-check this.
kind regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1
ging.
Try without pot and wfc extrapolations, those are supposed to be used
for dynamics and are not guaranteed to work for BFGS optimization.
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.impmc.u
On 03/20/2014 10:22 AM, ??? wrote:
>
> it seems that the parameter
> etot_conv_thr = 1.0E-5 ,
> forc_conv_thr = 1.0D-4
> take charge of its ending?right? help~
>
yes, it does
he one from nscf: it is not computed correctly (this is
fixed in the development version of pw.x)
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.impmc.upmc.fr/~paulatto/
> 23-24/4?16 Bo?te c
uot;tot_magnetization",
you should not specify starting_magnetization.
+----
kind 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 c
On 02/26/2014 08:20 AM, raha khalili wrote:
> No idea??!!
>
If somebody knows every answer it's not scientific research.
Take a sample structure and try both cases, check how much difference it
makes, decide.
good work
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit?
en just afterward
in hinit0.f90 (and in many otehr palces in other codes)
HTH
cheers
> Thanks a lot.
>
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 pla
porting
--
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
ery close to the experimentalone . that we can
> consider as the correct value or it must be identical ??
> how we can explain this diffrence??
>
mayeb the gap is indirect
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
htt
e qe-forge.org website, apparently it is
developed by Luigi Giacomazzi.
http://qe-forge.org/gf/project/tsmd/
Just ask him directly.
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/~paulat
On 02/05/2014 11:18 AM, Lorenzo Paulatto wrote:
> On 02/05/2014 10:56 AM, Ganjar Kurniawan wrote:
>> I am trying to compare the calculation of the Lithium bulk system
>> which has BCC structure with lattice constant is 6.597 bohr using
>> different pseudopotential betwee
energy of your crystal.
kind regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
-- next part --
An H
ou are trying to perform.
kind regards.
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www-int.impmc.upmc.fr/~paulatto/
> 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
--
On 02/03/2014 03:58 PM, yelena wrote:
> elph. 0.33.-0.192450. 0.00
Maybe the code does not like that number are attached to each other,
like here. But to be honest, I don't know: I'm not familiar with the
elph code.
good work
>
> --
> Dr. Lorenzo Paulatto
et 43 q
> points and when I do kpoints.x for 12 12 1 I get 19 points. I'm having
> hexagonal structure with 7 atoms. What can I do?
>
Dear Yelena,
the electron phonon calculation may be using both the k and k+q points,
eventually with different symmerty. They are not necessary the same
pro
ke.sys file etc.
2. what you where trying to do and what you were expecting to get
3. what you actually go and why do you think it is different from what
you were expecting
I also helps a lot to ask a question to the right people: this is not a
Yambo mailing list.
best regards
--
Dr. L
2x32x1 k-points for an accurate calculation
in graphene.
p.s. what is Grapgene?
--
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
On 01/24/2014 05:57 PM, BENYAHIA NEZHA wrote:
> band-3c.for
Dear Nezha,
There is no such file in the Quantum-ESPRESSO distribution. I would
recommend you ask whomever provided it to you.
kind regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44
rong:
the DOS will be computed with the k-points used for the bands.
kind regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
orithm?). I would try to remove all of the more advanced parameters
and leave only the essential.
Finally, remember to always attach the output of a calculation,
especially when it is so heavy to reproduce.
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1
espresso report cell parameter in alat unit & I could not
> convert alart unit to angstrom.
alat itself is measured in bohr units, just multiply it by 0.52917721092
to get it in ?ngstrom
Then multiply the axes vectors by this quantity to get the cell in
?ngstrom...
--
Dr. Lorenzo Paula
rico,
you should tell us exactly what you've done if you want us to find what
you did wrong. Did you take the square root of the eigenvalues?
0.0625 can be many things other than 2pi/100...
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 442
tom of carbon
Are you sure that doing a variable cell relax calculation of a 2D
supercell is a good idea? You should at the very least block the
relaxing of the out-of-plane axis.
best regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: p
ree Software Foundation.
...
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
-- next part --
A non-text attachm
0.000
0.0000001 8.680891628420765 0.000
0.000 0.000 5.590036668211679
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paula
0.000
0.0000001 8.680891628420765 0.000
0.000 0.000 5.590036668211679
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paula
to be honest I'm not sure they're implemented in every version of QE or
only in the SVN one. Which version are you using, and which error
message do you get?
cheers
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
ww
Which means 50 values of smearing from 0.01Ry to 50*0.01 Ry = 0.5 Ry
cheers
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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
On 12/22/2013 02:49 AM, Cao TF wrote:direction and the shape are
> determined by edir, emaxpos, eopreg and eamp. but I still do not know
> how to change the direction of the electronic field?
If I remember correctly, eamp can be less than zero.
cheers
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Dr. Lorenzo Paulatto
IdR @
cientific & Technical Terms, 6E, Copyright ?
2003 by The McGraw-Hill Companies, Inc.
--
--
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 Juss
numbers. This won't make a difference
unless you compute phonons or simulate molecular dynamics
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
ks, Alex
>
>From my modest experience with the QHA package it is not difficult to
make it work. But forget about using the pre-built scripts: open them
with a text editor and execute every step by hand. If you know a minimum
about linux bash script, it takes one afternoon the first time
achieving this?
you can use the projwfc.x code. It runs more or less liek the dos.x
code, additional documentation is in PP/Doc
bests
--
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo
t in order to Have
E_Fermi=0, but it is nto automatic.
cheers
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
-- next
t in order to Have
E_Fermi=0, but it is nto automatic.
cheers
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
-- next
or other materials.
I hope this helps.
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
-- next part --
On 11/29/2013 03:47 PM, yelena wrote:
> Hello!
> I've been trying to install qe on a cluster but I've been getting same
> error all over again.
which version?
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http:
. 93, 185503 (2004)
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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
Using high verbosity you can have the different components of the forces
printed on output: can you report which are not equal?
--
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-
case enforce it manually.
You will also have to use 5x5x5 k-points, keeping in mind that if the
grid was shifted it may be impossible to have exact equivalence.
good work
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impm
ient that the q point is one of
the k points and that the k point grid is centered around Gamma. In more
general terms, the q grid must be a subset of the k grid.
I.e. if your q grid is composed by n1 x n2 x n3 points the k-point grid
can be (n1*m1) x (n2*m2) x (n3*m3) where everything is integer.
ell you that there are many special cases to keep into
account (gamma only, ultrasoft, etc). My code is actually still missing
some piece and it's stored in my computer at work. If you are interested
I'll send it to you on Monday with some comments.
bests
--
Dr. Lorenzo Paulatto
IdR
, i.e. it lack a single line with a "/", at the end of the
file like this:
&bands
...
/
Hence the code cannnot finish to read the namelist and complaints.
kind regards
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
On 11/12/2013 10:10 PM, Ning Shen wrote:
> namelist &inputpp no longer valid: please use &bands instead
just do as it says: replace &inputp with &bands in the input file
kind regards
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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone:+33 (0)1 44275 0
riable. Finally make clean && make pw
cheers
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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