sive energy for FCC Ni and Al the
> difference from experimental result is around 6 % (on the higher side)
>
> Thanks in advance
>
> Vicky singh
> Bangalore
--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
ene
or phonon expert (or both).
Regards
GS
>
> All of the files are available at http://db.tt/xK2Jtu1
>
> Ragards.
>
>
> On Thu, Sep 30, 2010 at 4:47 PM, Gabriele Sclauzero <mailto:sclauzer at sissa.it>> wrote:
>
> Dear Mehmet,
>
>
t; I am guessing so, but I am
> not sure. Would someone mind explaining this?
>
> -Manoj Srivastava
> Department of Physics,
> University of Florida,
> Gainesville, FL
>
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>
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
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? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, S
009821 2285 3650
> Web: http://www.chem.kntu.ac.ir/~sjalili:/
>
>
> ___
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? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Stati
Institute of Nanotechnology,
> Sungkyunkwan University,
> Suwon, 440-746, Korea
> Email: mambom1902 at yahoo.com, ddloc at skku.edu
>
>
>
>
> ___
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> http://www.democritos.i
216, fax +39-0432-558222
>>
>>
> ---
> Loc Duong Dinh
> Ms-Ph.D Student
> Sungkyunkwan Advanced Institute of Nanotechnology,
> Sungkyunkwan University,
> Suwon, 440-746, Korea
> Email: mambom1902 at yahoo.com, ddloc at
Dear Amir,
please take a minute to read the posting rules:
http://www.quantum-espresso.org/?page_id=26#1.0
kpoint in input file.(kind of crystal).
> but why see 100 kpoint in output file of band just??
>
> Best Regards.
>
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? Gabriele Scl
esn't make any sense to me.
Could you point us to some reference of the related theory/method?
Regards,
GS
> Thanks a lot
> ___
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? Gab
ank ou very much for advise me. Now I can calcualte the relaxation
> with LDA+U+J by svn version. Since my system is collinear magnetism,
> so the svn version can be usefull.
>
> Best reagrd,
> Nuttachai
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Laus
l add control statements in froce_hub.f90
> and stres_hub.f90.
>
> Best,
> Burak
>
> On Mon, Nov 12, 2012 at 3:06 AM, Gabriele Sclauzero epfl.ch> wrote:
> I'm afraid that forces have not been implemented for LDA+U+J
> (lda_plus_U_kind=0).
> There's no trace
the PW output? And is it best to use as small a width as
> possible if you intend to run STM simulations?
>
> Thanks,
>
> David Pullman
> Department of Chemistry and Biochemistry
> San Diego State University
> San Diego, CA 92182-1030
? Gabriele Sclauzero, EP
t; distortion, you'd want to run the PW calculation at a rather low smearing
> width (~0.002 Ry), which of course would require a finer k-point mesh. Does
> this argument make sense?
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
---
found
> name=U_PROJECTION_TYPE
> ####
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
-- next part --
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t some later point in creating the STM
> image?
>
> Thank you,
>
> Andrei Malashevich
> --
> Postdoctoral Associate
> Department of Applied Physics
> Yale University
>
> ___
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Yes, of course...
Sorry for that, I hope it didn't make you faint! :D
Ciao
Gabriele
>
> On Feb 6, 2013, at 9:47 , Gabriele Sclauzero wrote:
>
>> The additional call is harmful
>
> you mean: "harmless"?
>
> P.
> ---
> Paolo Giannozzi, Dept
o find a different way to stop the job without
> corrupting the wave function files. It will be helpful very much if you
> could suggest to me what is the best way to do so or which subroutines of
> the code that I should look at to modify in order to stop the job nicely.
>
> Tha
sholds and numerical accuracy in the cleavage procedure.
HTH
GS
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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we
> now use the conventional UC (12 atoms in the cube) we get a direct band gap
> at Gamma.
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
magnetization?
Why so many bands? Your calculations will take much longer.
HTH
GS
P.S.: please include your affiliation in your messages
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
reversal symmetry?
GS
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
> Hi Paolo,
>
> Thank you very much for your reply. What does "IIRC" mean?
It means "If I Remember Correctly", IMHO.
GS
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
-- next part --
An HTML a
s I listed in my input file.
>
> Thanks a lot,
>
> Luca Dietz
>
> Bachelor of Science in Chemical Engineering
>
> Politecnico di Milano, Italy
>
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
-- next part --
the scattering region. So the query that I have is, how do I
> calculate the transmission value for a single junction in this case?
>
> --
> Niharika Joshi
> Project student,
> IISER,Pune
> ___
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> Pw_forum at
leads (i.e., gold surfaces or tips, see our other 2012 PRB:
http://prb.aps.org/abstract/PRB/v85/i16/e165412).
HTH
Gabriele Sclauzero
Materials Theory, ETHZ
>
> aur.scf.in:
> &control
>calculation='scf'
>restart_mode='from_scratch',
>pseudo_di
he xy plane should be sufficient, while you need to check convergence along z.
But before doing this, you need to solve issue #3.
HTH
GS
ETHZ, Materials Theory
> Dear Gabriele Sclauzero
>
> Thanks alot for your answer. I changed my molecule and added 4 Au atoms
> instead of 2
What about the evolution of the constrained magnetization?
(Please also make sure that the values specified in
starting_magnetization make sense, as suggested by L. Paulatto Sir).
My suggestion was to vary lambda in small steps (say 0.5). I'm surprised
that you managed to converge the calculati
da=0 values.
> Could this speed up the convergence with lambda?
>
> Thanks,
> Vardha.
>
>
> On Tue, Mar 4, 2014 at 7:18 PM, Gabriele Sclauzero
> <mailto:gabriele.sclauzero at mat.ethz.ch>> wrote:
>
>
> What about the evolution of the constraine
epsproj=1.d-3,
> nz1 = 1,
> /
> 1
> 0.0 0.0 1.0
> 100
> I appreciate any help.
> Regards
> Khadije Khalili
> Ph.D Student of Solid-State Physics
> Department of Physics
> University of Mazandaran
> Babolsar, Iran
> kh.khalili at stu.umz.ac.ir <mailto:kh.khalili at stu.umz.ac
f and dos.
>
> Thanks in advance.
> Rajdeep Banerjee
> (Ph. D. student)
> JNCASR, Bangalore,
> India
>
>
> ___
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> http://pwscf.org/mailman/listinfo/pw_for
, I learned
> that the number after "wfc#" is the wfc number, so what is the wfc number?
>
>
> ___
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--
Dr. Gabriele Sclauzero
ETH Zurich
Materials Theory
HIT G 43.2
Wolfgang-Pau
8.00.
> 0.0 0.0 8.0
>
> PS1: I found the PWSCF used starting_magnetization as magnetization/charge
> for generating initial wave function,but used it as magnetization in
> constraint MM. So I set 2.5 for them.
> PS2: The startingwfc is of a sm
prefactor). Does it work with
a smaller constrained moment, say 2.5?
GS
On 07/04/2014 04:31 PM, Pang Rui wrote:
> Dear Gabriele Sclauzero:
> I covered the output, so I gave a new one with the same problems.The input
> file can be seen in the end. The only difference is the angle and
> am
amics Laboratory / THEOS (Theory and Simulation of Materials)
> Laboratory
>
> ?cole Polytechnique F?d?rale de Lausanne (EPFL)
>
> Phone: +41 21 693 5805
>
> Address:
>
> EPFL STI IMX LC
>
> MXD 220 (B?timent MXD) Station 12
>
> 1015 Lausanne, Switzerland
>
ch should go to 0.
> Alexander
--
Dr. Gabriele Sclauzero
ETH Zurich
Materials Theory
HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Z?rich, Switzerland
Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch
http://www.theory.mat.ethz.ch/people/postdocs/gsclauze
-- next pa
Dear Nguyen,
I would suggest you to repost your question on the Wannier90 forum:
http://www.wannier.org/forum.html
You should have much more chances to get a reply there.
Regards,
Gabriele
Materials Theory, ETHZ
> Dear All,
>
> I am trying to calculate Wannier90 with BoltzWann for one-dimens
some reference please said me where I might search.
>
> Thank you for you attention.
> Robert M. Guzman A.
> Instituto Balseiro.
>
> ___
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> http://pwscf.org/mailman/listinfo/pw_forum
7;./',
> prefixt = 'mw',
> tran_file = 'trans.mw',
> ikind = 1,
> energy0 = 3.d0,
> denergy=-0.01d0,
> ewind=1.d0,
> epsproj=1.d-3,
> nz1 = 1,
> /
> 1
> 0.0 0.0 1.0
> 500
>
>
>
>
> --
______
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
Dr. Gabriele Sclauzero
Materials Theory (D_MATL)
ETH Zurich, HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Zürich
s, but I have not yet made it public.
In this simple case it’s enough to rotate the cell using ibrav=0, so I would
suggest to try this solution first.
HTH
GS
> Sai Ramadugu
>
> University of Iowa
>
> ___
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>
Silicene is a 2D material and you have vacuum between its periodic
repetitions.
Therefore the sawtooth potential (tefield=.true.) is also a viable
solution. Have you tried that?
HTH
GS
On 01/10/2015 06:41 PM, siham Sadki wrote:
Dear all,
I am wanting to get the Dos of silicene under the
> Pw_forum mailing list
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--
o ---- o
| Gabriele Sclauzero, PhD Student |
| c/o: SISSA & CNR-INFM Democritos,
ecutrho=4*ecutwfc (which is the
default, so
that you should not specify a value for it), while ultrasoft need ecutrho >
4*ecutwfc
(usually ecutrho ~ 8*ecutwfc or bigger).
Regards,
Gabriele
> Thank you again for your help.
>
>
--
o -----
3 4 1 2
> 5 6
--
o o
| Gabriele Sclauzero, PhD Student |
| c/o: SISSA & CNR-INFM Democritos, |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sis
ST / inputpp / outdir, prefix, filplot
>
> You simply need to specify these three strings...
>
>
> GS
>
>
> ___
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_
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--
o o
| Gabriele Sclauzero, PhD Student |
| c/o: SISSA & CNR-INFM Democritos,
>
> >
> > bands.in <http://bands.in/>
> > &inputpp
> > prefix='4h_band'
> > outdir='./'
> > filband='spin.dat'
> > lsigma(3)=.true.
> > lsym=.true.
> > /
>
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>
--
o o
| Gabriele Sclauzero, PhD Student |
| c/o: SISSA & CNR-
egards
> M.Anvari
> Iran University Of Science & Technology
>
>
>
>
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--
o ---
can
check this from the CBS, as pointed out in my previous reply).
In this way the charge density will not change abruptly when crossing the
border between
the lead and the scattering region and the KS potential will not have
discontinuities.
GS
--
o --
gt; M.Anvari
> Iran University Of Science & Technology
>
>
>
>
>
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> Pd 0.0 0.0 1.002542052
> Pd 0.5 0.5 1.002542051
> Pd 0.5 0.0 1.496126804
> Pd 0.0 0.5 1.496126804
>
>
>
>
> K_POINTS (automatic)
> 8 8 1 0 0 0
>
&
ds
> Mehrnaz Anvari
> Iran University Of Science & Technology
>
>
>
>
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> http://www.democritos.it/m
www.democritos.it/mailman/listinfo/pw_forum
--
o ---- o
| Gabriele Sclauzero, PhD Student |
| c/o: SISSA & CNR-INFM Democritos, |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| ph
. Box 603, Beijing, 100190, People?s Republic of
> China
>
>
>
--
o ---- o
| Gabriele Sclauzero, PhD Student |
| c/o: SISSA & CNR-INFM Democritos, |
|via Beirut 2-4, 34014
some evidence
that it does not?
Anyway, I think you don't need to do an scf after the relax run. You can use
the data
produced by this run as if it was an scf run (in fact it is a sequence of scf
steps).
HTH
GS
--
o ---- o
| Gabriele Sclauze
; Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
--
o o
| Gabriele Sclauzero, PhD Student |
| c/o: SISSA & CNR-INFM Democritos, |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it
angstroms when setting up the initial input
> so I'd like to stay with angstroms
>
> JOnas
--
o o
| Gabriele Sclauzero, PhD Student |
| c/o: SISSA & CNR-INFM Democritos, |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: scla
calcls but failed in DOS calcs:
> didn;t read
> coords and produced empty output files
This seems another "problem", not related with atomic positions...
Did it give you an error? Are you sure that the fildos file is not present? ...?
GS
>
> thanks
>
> Jonas
&
dos.in > sih4.pdos.out
and actually the output from these two lines is exactly an empty file... so
everything is
fine with bash and QE (unless someone will prove the contrary).
cheers,
GS
--
o o
| Gabriele Sclauzero, PhD Student
, Universidad de la Rep?blica
> Av. Gral. Flores 2124, C.C. 1157
> C.P. 11800, Montevideo, Uruguay.
> E-mail: rfaccio at fq.edu.uy
> Phone: 598 2 924 98 59
> 598 2 929 06 48
> Fax:598 2 9241906
> Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
>
.pdos.in << EOF
> &inputpp
> outdir='$TMP_DIR/'
> prefix='sih4'
> Emin=5.0, Emax=25.0, DeltaE=0.1,
> ngauss=1, degauss=0.02
> /
> EOF
> $ECHO " running PDOS calculation for Ni...\c"
> $PROJWFC_COMMAND < sih4.pdos.in > sih4.pdos.out
> Thanks
>
> Zhongqing
>
> CACS University of Southern California
>
>
>
>
>
> ___
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--
o --
Paolo Giannozzi wrote:
> On Apr 30, 2009, at 9:46 , Gabriele Sclauzero wrote:
>
>> i think that this kind of parallelization has already been exploited
>> in the latest versions of CVS, in order to use ph.x on the GRID.
>> I don't know if all the related problems
>
> Huiqun Zhou
> @Earth Sciences, Nanjing University, China
>
>
> - Original Message -
> From: "Gabriele Sclauzero"
> To: "PWSCF Forum"
> Sent: Thursday, April 30, 2009 3:46 PM
> Subject: Re: [Pw_forum] phonon calculation for large system
0.500 -0.500 1
>
> 1
> 0.0
>
> Thank you for your attention.
>
> Regards,
> Manoj Srivastava
> Graduate Student
> Department of Physics
> University of Florida, Gainesville, FL
>
> ___
> Pw_forum mailing li
pw.x crashed when performing a bfgs relax, with the following error message:
%%
task # 0
from bfgs : error # 1
bfgs history already reset at previous step
%
The files are placed at the following URL:
www.sissa.it/~sclauzer/pw/COatPtwire7Pt_rel.scf.d
www.sissa.it/~sclauzer/pw/COatPtwire7Pt_rel.scf.out
Gabriele
Paolo Giannozzi wrote:
> On Friday 07 July 2006 11:16, Gabriele Sclauzero wrote:
>
>
>> from bfgs : error #
issa.it/~sclauzer/pw/Pt.rel-pz-n-rrkjus.UPF
gabriele
>
> carlo
>
> can you add the files with the pseudos
>
> Gabriele Sclauzero wrote:
>
>> The files are placed at the following URL:
>>
>> www.sissa.it/~sclauzer/pw/COatPtwire7Pt_rel.scf.d
>> www.sissa.i
The same happened to me when running ph.x on parallel AMD machines at
SISSA's opteron cluster. I tried to run "example06" in the examples that
come with the 3.0 espresso package: the ph calculation works when using
a single cpu, but hangs up while calculating alas.dyn3 as soon as I try
to use more
4 cpus
>
>
> On Saturday 24 December 2005 12:28, Hai-Ping Lan wrote:
>
>> I have compiled ESPRESSO 2.1.5 package in AMD operon
>>workstations. But i cannot perform phonon calculations parallely.
>
>
> On Monday 09 January 2006 11:11, Gabriele Sclauzer
Dear PW Users,
I was testing the 3.0 espresso distribution on a parallel machine
where I compiled the codes with mpich. I tried to run the example 22
which comes with this distribution, but the pwcond.x program seems to
have some problem. This is the last line obtained from the output file
gt; 0. 0.
> 0.0000 0. 0.
>
> However, the code is reading only the first 13 values and ignoring the rest
> of them. I do not know why.
>
> Also today while trying to download gipaw, it says they have removed version
> 5.0 because of a bug with USPP.
>
> Any comments on this will be highly appreciated.
>
> With regards,
>
> Prasenjit
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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%%
>
> stopping ...
Most probably there is a size mismatch between the two cells, or you used a
different cutoff for the two calculations. Please check.
GS
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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the pp
> mix N.*.UPF and O.*.UPF), in the other words, i used the virtual crystal
> approximation method to simulate the SRO system doped by nitrogen.
>
> Best wishes!
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
-- next part
0001.9525006491.952500649
> O 1.9525006491.9525006490.0
>
> The two headers are same.
> Wow, it is 23 o'clock here (Shanghai, China), I have to leave laboratory
> building and go to sleep.
> Thank you for your help.
>
> Best wishes!
> Yue
gt; nx=56, ny=40
> /
>
> &inputpp
> prefix = 'SRO'
> outdir = './'
> filplot = 'SROcharge'
> plot_num= 0
> spin_component=1
> /
> &plot
> nfile = 1
> filepp(1) = 'SROcharge'
> weight(1) = 1.0
> iflag = 2
> ou
ecifying only the
&inputpp section, and then once more using only the &plot section.
HTH
GS
Il giorno 19/set/2012, alle ore 10.37, Gabriele Sclauzero ha scritto:
>
> It seems to me that you have not completely understood how to use pp.x.
> If you take the difference bet
+39-0432-558222
>
>
>
>
> ___
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> http://www.democritos.it/mailman/listinfo/pw_forum
>
> --
> Dr. Alexey V. Akimov
>
> Postdoctoral Research Associate
> Department of Che
ation can
> effect this - would storing the entire wavefunction in one file solve such
> issue (wf_collect = .true.) instead of storing it in different files - one
> per process?
It should, but I'm not sure... you can make a small test.
GS
>
> Thank you,
> Alexey
>
th of them will be generated differently due to
> the different length along the z-direction.
>
> Thanks and regards.
> Pankaj
>
> --
> Pankaj Kumar
> DST Project Fellow(Ph.D.)
> Department of Physics
> The LNM IIT Jaipur
> Mob. No. +91 9736694726
>
--
Gabriel
at to do with the trough that
> comes up just before the vacuum region?
>
> Thank you for any help.
>
> --
> Izaak Williamson
> Research Assistant
> Physics Department
> Boise State University
>
> <05.png>___
>
Il giorno 27/apr/2011, alle ore 13.20, Masoud Nahali ha scritto:
> Dear Mehrnoosh
>
> I think that atomic states on different atoms are not orthonormal which
> makes PDOS-tot different from DOS.
This statement is not true, please see the header of PP/projwfc.f90:
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> Adebambo Paul Olufunso.
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> >From: Gabriele Sclauzero
> >Reply-To: PWSCF Forum
> >To: PWSCF Forum
> >Subject: Re: [Pw_forum] grid of spacing k-vectors
> >Date: Thu, 5 May 20
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Il giorno 11/mag/2011, alle ore 11.58, Gabriele Sclauzero ha scritto:
>
> How different are your optimized structural parameters from those reported in
> the literature?
> Looking at your input file, I would suggest to test convergence with degauss,
> maybe 0.05 (Rydberg
g message is same. I would like to know
> this is the problem of pseodo potential, It can affect the results
> like phonon frequencies etc.
>
>
> Thanks
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> Mayank
> BARC
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> Please suggest, where I am wrong
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> Best Regards
> Sanjeev Gupta
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> Bhavnagar University
> Bhavnagar-Gujarat
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> ~
Bui
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> trambui at u.boisestate.edu
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> B.Priyanka,
> Research Scholar,
> Computational Chemistry,
> IICT,Habsiguda,
> India.
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to my knowledge).
Regards,
GS
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; K_POINTS automatic
>>> 6 6 6 0 0 0
>>>
>>>
>>> Best Regards
>>>
>>>
>>> Sanjay D. Gupta
>>> Research Fellow
>>> Department of Physics,
>>> Bhavnagar University, Bhavnagar-364 022
>>> Gujarat, Mobile-987943email:guptasanjay_56 at yahoo.co.in
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ct?
I would say that you should look at both, but what Paolo was referring to in
the guide is the second thing.
The Delta E looks fair to me, that's what you can expect from standard USPP.
The difference in the eigenvalues seems instead a bit too large, maybe you can
still improve a bit the
6 4280
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77.8154548907789
> -177.8154548907789-177.8530355735678-177.8113176980133
> -177.8113176980133-177.8542927054368-177.8066352532881
>
> Can you please help me in this issue.
>
> Thanks,
>
> Jie Jiang
>
> Applied Physics
> Yale
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