il_content=emailclient>
> <#m_5099655024476259839_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
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Paolo Giannoz
ot;make" options.
>>
>> Thank you both for bringing these possibilities up. I'll try both of them
>> tonight and let you know if they work.
>>
>> Best regards from sunny () Poland,
>>
>> Marcos
>>
>> Em dom, 13 de mai de 2018 19:35, Paol
The Quantum ESPRESSO Foundation will fund a scientific software developer
position, initially for one year and renewable up to three times depending
upon the availability of funding. The work will take place under the
supervision of Prof. Paolo Giannozzi at the University of Udine, Italy
t; Erland
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Univ. Udine, via delle
compiler and gfortran for fortran compiler. I use Lubuntu
> on my laptop, so I just install both compiler using binary package.
>
> Erland
>
>
> On 27 April 2018 at 15:24, Paolo Giannozzi <p.gianno...@gmail.com> wrote:
>
>> Compiler?
>>
>> On Fri
---
>
> *Sohail Ahmad*
> Department of Physics
> King Khalid University
> Abha, Saudi Arabia
> --------
>
>
> ___
ch the defined precision ? or
> problem is in my PC, the thing is I run Debian 9 from Virtual box under
> Windows 7 x64.
>
>
> With kindest regards, Sergey.
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On Sun, May 13, 2018 at 1:10 AM, Marcos Veríssimo Alves <
marcos.verissimo.al...@gmail.com> wrote:
At this point of the compilation, the FoX directory is empty.
>
What happens you you type "make libfox"?
P.
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rom your computer system. Any unauthorized use or
> distribution is prohibited. Please consider the environment before printing
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001_elf.cube' ,
> iflag = 3 ,
> output_format = 6 ,
> interpolation = 'fourier' ,
> /
>
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Paolo Giannozzi, Dip. Sc
above for CP
PW:
>
https://pastebin.com/njFEmt0M
>
same as above for PW
BTW, when I start compilation by
>
make all
>
only some targets are build (mostly cp, nothing from pwall).
>
Is this expected?
>
no
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fis
0.53321 0.205570934
> Mo 0.66650 0.73332 0.205570934
> Mo 0.66674 0.93343 0.205570934
> Mo 0.86676 0.13330 0.205570934
> Mo 0.86644 0.33310 0.205570934
> Mo
0.66655 0.33310 0.205570934
> Mo 0.6 0.53321 0.205570934
> Mo 0.66650 0.73332 0.205570934
> Mo 0.66674 0.93343 0.205570934
> Mo 0.86676 0.13330 0.205
..//test-suite/run-pw.sh: line 11:
> include: command not found
>
> Solution:
> s/include/source/
> :)
>
good to know, thank you
P.
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone
?
>
Modules/wgauss.f90. For simple Gaussians (n=0), wgauss(x) = gauss_freq
(x*sqrt(2) )= (1+erf(x))/2 and x = (e_i-e_F)/degauss, so the Gaussian
broadening is exp[-(e_i-e_F)^2/degauss^2]. degauss is in Ry.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. U
ching the compilation file to complement what was previously
> written
>
> Luis A. Leon M.
> Assistant Teacher
> Department of Biomedical Engineering
> Instituto Tecnologico Metropolitano, ITM
> Medellin, Colombia
>
>
>
> ______
t;
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mation Technology and Management, Gwalior, India.
>
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um-espresso.org
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
users
I confirm that PAW with cp.x is not implemented. Paolo
Il mar 29 mag 2018 05:34 Lance Kavalsky
ha scritto:
> Hello all,
>
>
> I am trying to use PAW pseudopotentials with cp.x (version 6.1) but am
> consistently getting an error message that it is not implemented.
>
>
> I would just like to
> users mailing
> listusers@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
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Univ. Udine, via delle Scienze 208
>
yes, it should work
Paolo
>
> Thanks very much.
>
>
> Clarence
> ------
> *发件人:* users 代表 Paolo
> Giannozzi
> *发送时间:* 2018年6月1日 13:46:41
> *收件人:* Quantum Espresso users Forum
> *主题:* Re: [QE-users] 答复: 答复: Magnetic moment and Spin po
ists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> T
t; --
>> http://lattes.cnpq.br/8221674673413336
>>
>
>
>
> --
> http://lattes.cnpq.br/8221674673413336
>
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ent University, UK)
>
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via de
y years ago so I have the right to criticize it). As soon as the old
format disappears (starting from the next version) it will be possible to
replace the quick and dirty and etc. way with something more sensible
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via
On Tue, Jun 5, 2018 at 11:39 AM, Paolo Giannozzi
wrote:
this is a quick and dirty and dumb and inefficient way to maintain
> compatibility between "collected" and "distributed" formats (I wrote it
> many years ago so I have the right to criticize it). As soon as t
t;> Davidson diagonalization with overlap
>>> ethr = 2.75E-11, avg # of iterations = 4.0
>>>
>>> negative rho (up, down): 5.903E-05 0.000E+00
>>>
>>> total cpu time spent up to now is 3722.5 secs
>>>
>>>
s provides only mild security, but should prevent others from
> messing with your subscription.
>
>
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stwald-Institute for Physical and Theoretical Chemistry
>> Leipzig University
>> Phillipp-Rosenthal-Strasse 31
>> 04103 Leipzig
>>
>> Tel: +49 (0)341 97 36456
>>
>> email: thomas.bru...@uni-leipzig.de
>>
>>
>
>
> --
> Postdoctoral Re
t;
>>
>>
>> --
>> Thanks & Regards
>> Rajneesh Chaurasiya
>> Research Scholar
>> IIT Jodhpur, India
>> Mob. No. +91-9584499697
>> +91-7610950803
>>
>
>
>
> --
> Thanks & Regards
> Rajneesh Chaurasi
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
w without any problems
> so far!
>
> Thanks as always,
>
> Dan
>
> On Mon, Aug 27, 2018 at 11:21 AM Paolo Giannozzi
> wrote:
>
>> On Sat, Aug 25, 2018 at 2:00 AM, Dan Gil wrote:
>>
>> [...] With the input format shown below, I get the following erro
;&&&&&&&&&&&&&&&&&&&&&&&
> &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
H0.66682 0.83364 -0.038226863
> H0.0 0.5 0.301962321
> H0.33311 0.66621 0.311183904
> H0.16682 0.83364 0.301819835
> H0.
I have
> tried deleting the installation directories to start over, but it seems
> that the HPC still think that QE is installed and prevents me from using
> "make install."
>
> How do I start over correctly?
>
>
> On Wed, Jul 11, 2018 at 1:58 PM, Paolo Giannozzi
> w
.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
__
files in the attachment.Could someone give me
> some advice?
>
>
> Gui Wei
>
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fi
ied "mpirun -np 8 pw.x -in relax.in" but still
> the same error.
> Another thing I would like to add that when I run this calculation in my
> laptop's QE (v 6.2) then it worked fine. It means it has something to do
> with the version. Is it ?
>
> On Thu, Aug 30, 2018 at 10:
%%%
> %%%
>
> stopping ...
> [eval_infix.c] A parsing error occurred
> helper string:
> 0.
> error code:
> Error: invalid token:
>
> [eval_infix.c] A parsing error occurred
> helper string:
&
han
> 16) using the following submission command:
> mpirun -np 18 pw.x < MoTe2_opt.in
>
> Thank you in advance for your help.
>
> All the best,
> Martina
>
> On Thu, Aug 30, 2018 at 12:09 PM Paolo Giannozzi
> wrote:
>
>> Please report the exact conditions under which
> - - - - -
>
> Best Regards,
>
> Dan Gil
> PhD Candidate
> Department of Chemical and Biomolecular Engineering
> Case Western Reserve University
>
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> https
as at the end of the
> namelist should not be there. Have you tried to remove them? It may well be
> that some compilers are tolerant with these details, but I think that
> namelists should not be terminated with a trailing comma … Just my
> worthless 5 cents … SB
>
> On 30 Aug 2018, a
4
> Te 0.66641 0.33282 0.37500
> Te 0.66641 0.33282 0.12500
> Te 0.4 0.66643 0.87466
> Mo 0.4 0.66643 0.25000
> Mo 0.66641 0.33282 0.75000
>
> K_POINTS {a
g
> wrong with how I compiled the code, although it's hard to understand why
> the error only occurs when I submit my job on more than 16 processors.
>
> Thanks again for your time.
>
> All the best,
> Martina
>
> On Thu, Aug 30, 2018 at 12:43 PM Paolo Giannozzi
> wro
tdir" is non-existent. It calls a C routine
((clib/c_mkdir.c). Either "outdir" is not there, or, if it is there, you
should figure out why this happen .
Paolo
--
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone
On Wed, Sep 5, 2018 at 4:44 PM, Zacharias Fthenakis wrote:
I used copy and paste
>
it is safer to download the file
Paolo
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558
s in advance,
> Michal Krompiec
>
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> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
users m
Some of those PP files are not found on the PP web repository. It is
preferrable to delete just the PP file used in the test that fails. The
clean_ps script is likely incomplete and does not delete all the files that
should be deleted.
Paolo
Il lun 10 set 2018 07:37 Lorenzo Paulatto ha scritto:
Indian Institute of Information Technology,Allahabad
>
>
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Paolo Giannozzi, Dip. Scienze Matematiche Informatich
nting something that
shouldn't be there:
https://gitlab.com/QEF/q-e/commit/ec1b26375302395d22d0c448bd1c9f8ff76596f7
(fixed in the development and 6.3-backports branches)
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone
>
>
> Thanks,
>
>
>
> Shoaib Muhammad
>
> Post-Doctoral Research Fellow
>
> Department of Energy Science
>
> Sungkyunkwan University
>
> Korea
>
>
>
>
>
>
>
>
>
> ___
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s.cea.fr/Pisp/cyrille.barreteau/
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0
to strain?
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
> +91-7610950803
>
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e2(3) = 1.732,
>x0(1) = 0,
>x0(2) = 0,
>x0(3) = 0.95,
> nx = 90 ,
> ny = 90 ,
> /
>
>
> ___
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> us
t success.
>
> I really don't know how to proceed.
>
> Thanks in advance!
>
>
> ___
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rs mailing list
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> https://lists.quantum-espresso.org/mailman/listinfo/users
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
er) are
compatible.
Paolo
Thanks again!!
>
> Anibal
>
> Message: 5
> Date: Tue, 10 Jul 2018 22:54:57 +0200
> From: Paolo Giannozzi
> To: Quantum Espresso users Forum
> Subject: Re: [QE-users] Problems to run QE in parallel
> Message-ID:
> ail.com>
>
.. and that FoX was actually compiled! Not sure that "make" stops in case
of errors in FoX compilation
Paolo
On Tue, Jul 10, 2018 at 9:41 PM, Paolo Giannozzi
wrote:
> It looks like a mismatch between Modules/fox_init_module.f90 and FoX.
> Please verify that you have compiled th
Correcting myself: "make install" copies binaries into $PREFIX/bin. If you
want to copy something else into $PREFIX/some-other-directory/, you have to
modify the Makefile
Paolo
On Wed, Jul 11, 2018 at 6:47 PM, Paolo Giannozzi
wrote:
> On Wed, Jul 11, 2018 at 2:51 PM, D
ow do I use PREFIX correctly?
>
you cannot: "./configure --with-prefix=$PREFIX" is not implemented. Not
sure why configure pretends that it is
Paolo
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0
gt;
> Best regards,
>
> Marcos
>
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Univ. Udine, via delle Scienze 208, 3310
On Sun, Jul 8, 2018 at 12:14 PM, Eloge MADILA
wrote
Program PWSCF v.5.1 starts on 8Jul2018 at 10:38:36
>
very old version
Error in routine trimcheck (1):
> input name empty
>
you have something like outdir='' in your input data
Paolo
---
Paolo Giannozzi, Dip. Scienze Ma
org/mailman/listinfo/users
>
>
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>
>
>
> ___
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ones.
>
> Best,
> Ye
> ===
> Ye Luo, Ph.D.
> Leadership Computing Facility
> Argonne National Laboratory
>
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"On the web SITE", I mean: pseudopotentials.quantum-espresso.org
On Thu, Mar 1, 2018 at 12:40 PM, Paolo Giannozzi <p.gianno...@gmail.com>
wrote:
> On the web sites you may find norm-conserving (HGH) pseudopotentials for
> La. Following the link "pseudo-dojo"
l University of Athens
> http://users.ntua.gr/elefthe
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Univ. Udine, via delle Sci
On Mon, Mar 12, 2018 at 6:42 PM, Paolo Giannozzi <p.gianno...@gmail.com>
wrote:
(the text in the main body of the page was instead updated no later than a
> few days ago)
>
but of course not on 29 March 2018 as written at the end of the page!
>
> On Mon, Mar 12, 2018 at 6:24 P
t; users mailing list
>> users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mo
; --
>
> Dr. Pablo García Risueño
>
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Univ. Udine, via delle S
t;
> *Sam Azadi*
>
> *Imperial College London*
>
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine,
vdw_kernel_table.x
>
generate_vdw_kernel_table.x produces a file used by vdW-DF and similar
non-local functionals. No relation with dft-d2.
PAolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216
>> Mob. No. +91-9584499697
>> +91-7610950803
>>
>
>
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
> +91-7610950803
>
> ______
ed in QE, but find none of them.
> Could you please provide some clues ?
>
> I look forward to receiving your response
>
> Best
>
> Jibiao Li
> Yangtze Normal University, China
>
>
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via
systems. It is an
exotic case for which no test is available and that must be considered
unmaintained. No later than a few days ago I noticed a mistake there:
https://gitlab.com/QEF/q-e/commit/5351289d29ba499312462c0c76c0e8dc80ca9569
Paolo
--
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:nscf,scf,relax...)
> Is anybody with text that explain these?
> Cheer
>
>
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rning: Deleted feature: Loop variable at (1) must be integer
this is a warning: you can ignore it
> fortran -FR -c Mean_square_displacement.f90
> make: fortran: Command not found
you misspelled "gfortran" once again
---
Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Sc
On Oct 11, 2011, at 10:22 , psavita wrote:
> from invfft : error # 1
> inconsistent descriptor for Dense fft
this should not happen. Did you by any chance tried to use
elf with two FFT grids (ecutrho /= 4*ecutwfc)?
P.
---
Paolo Giannozzi, Dept of Chemistry,
Univ.
On Oct 12, 2011, at 6:32 , bhabya sahoo wrote:
> i want to compile the QHA code the error looks like what should i do
the relevant error is the first one:
> Recalculating omega(q) from C(R)
> Cannot match namelist object name alas444
> STOP 2
and you should understand why
On Oct 12, 2011, at 17:43 , ?ric Germaneau wrote:
> I recently got the error bellow when running band calculation
> [...] Does anyone knows what does that mean?
it means (with 99.99% probability) that your compiler is buggy
>
P.
---
Paolo Giannozzi, Dept of Chemistry,
Univ. Udine,
On Oct 12, 2011, at 4:53 , xu yuehua wrote:
> I relaxed a system, my relaxation criterion is
> etot_conv_thr=1.D-5
this is a quite strict crterion. It means that the energy (in Ry)
should not change by more than 1.D-5 between successive
iterations
P.
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Paolo Giannozzi, Dept of Che
ry useful for large calculations on machines like IBM BlueGene
P.
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Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
On Wed, 2011-10-12 at 10:51 -0400, Zhiting Tian wrote:
> I have met this problem before.Try to change "tetrahedra?
> to see whether it helps.
it is not necessarily a problem, and it is unrelated to the
usage of tetrahedra.
P.
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Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
s used in input
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Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
at you, like everybody else, didn't bother looking into the
user guide:
http://www.quantum-espresso.org/user_guide/node52.html#SECTION00012101900000
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Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
ut should be quite
self-explanatory. Attached, a few notes on the calculated quantities.
> I am wondering if there is any good documentation
there is no good documentation and there will never be any, because
everybody wants documentation but nobody wants to write it.
P.
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Paolo Giannozzi, IO
On Fri, 2011-10-14 at 11:30 +0900, mohaddeseh abbasnejad wrote:
> The provided input file is
wrong:
! first line contains nat, ibrav, celldm(1-6)
> nat=2, ibrav=0, celldm(1) =10.26
read(1,*) nat, ibrav, celldm
so you need
2 0 10.26 0.0 0.0 0.0 0.0 0.
P.
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Paolo Gia
gt; for reading
the file it is not there
P.
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Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
On Thu, 2011-10-13 at 12:49 +0530, Niharika Joshi wrote:
> Replacing the 'if' statement didn't work.
are sure? really?
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Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
; in the older version (4.2) and there is no error.
new versions contain new bugs as well. The elf code is prime
target for new bugs, since nobody seems to know and to care
about it
P.
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Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
es!' at the end of the output file.
where does it write, and why? have you located in the code
where the error message is issued? have you tried printing
the variables whose value is not what is expected?
P.
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Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine,
nvergence with respect to the wf cutoff
> before attempting to perform phonon calculations.
this is the convergence with respect to the basis set. If you do not
know the difference between all these convergences, you must
learn it, before attempting any serious calculation
P.
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Paolo Gia
en atoms jump from one side of the box to
> the other?
interesting question. I am afraid that the diffusion coefficient will
turn
out to be wrong, but only (computer) experiments, or a deep look at
the code, can give a more reliable answer
P.
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Paolo Giannozzi, Dept of Chemistry,
Univ. Udi
On Oct 14, 2011, at 15:22 , Jennifer Wohlwend wrote:
> conv_thr = 1.0d-12
this is a very strict criterion. It may lead to numerical
instabilities towards the end of self-consistency
P.
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Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Ud
On Oct 15, 2011, at 15:46 , Thaneshwor Kaloni wrote:
> Is the B97-D3 scheme implemented in quantum espresso?
exchange-correlation? what is implemented is listed in
Modules/funct.f90
P.
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Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0
0 but G(ng)= 0.0 0.0 0.0
> probably because G_par is NOT a reciprocal lattice vector
> Possible choices as smallest G_par:
> i=1G=0.00 0.00 0.00
> i=2G=0.00 0.00 -0.1667
P.
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Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
On Mon, 2011-10-17 at 09:21 -0700, Jonathan DuBois wrote:
> I've been attempting to use hse with the espresso 4.3
> and pw.x keeps crashing with
> from expint : error # 1
> continued fraction failed
should have been fixed in 4.3.1 and subsequent versions
P.
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Pao
he double-delta integration of the
electron-phonon coefficients,
maybe even 32x32x32. This is by far the most critical parameter.
P.
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Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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