rul Alam
> Graduate Student
> Department of Physics
> University of Central Florida
> ___
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On Thu, Nov 19, 2020 at 10:12 AM José C. Conesa
wrote:
> Error in routine offset_atom_wfc (1):
> wrong offset
>
Which may be the reason?
>
V_ONCV_PBE_FR-1.9.UPF contains no atomic wavefunctions
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>
> Regards,
> Sangho
>
> On 18 Nov 2020, at 18:54, Paolo Giannozzi wrote:
>
> Looks quite the same as this one:
>
> https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38781.html
> Paolo
>
> On Tue, Nov 17, 2020 at 7:25 PM Sangho Chung
> wrote:
&g
generated.
> clang: *error: *no input files
> make[1]: *** [laxlib.fh] Error 1
> make: *** [libla] Error 1
>
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&g
_
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ
dra or broadening), but it does not
check whether the crystal you assumed to be an insulator is really one.
Paolo
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Phone +39-0432-558216, fax +39-0432-558
l
CASTEP uses norm-conserving pseudopotentials only, if I remember correctly,
so the cutoff on the charge density (ecutrho) can be set to
ecutrho=4*ecutwfc.
Paolo
--
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone
On Thu, Nov 12, 2020 at 1:34 PM José Carlos Conesa Cegarra <
jccon...@icp.csic.es> wrote:
Last 11th of september I sent a similar question, but the answer, provided
> by Paolo Giannozzi, did not clarify much. I can say that in that occasion I
> was using qe-6.5. Should I
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hey all zero?
>
> Best,
> Andrew
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> Andrew
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CASE ('random')
tcap_ = .TRUE.
CASE DEFAULT
CALL errore(' control_flags ',' unknown ion_velocities
'//TRIM(ion_velocities), 1 )
END SELECT
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Ita
rg/-0002-9474-2181
> CSNS,DongguanNeutronScienceCenterDongguan,Guangdong,P.R.China连云龙中国散裂中子源中子科学部A1-629(内线303)中国广东省东莞市
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&
On Sun, Nov 8, 2020 at 5:12 PM p ul wrote:
> Then the ph calculation didn't work because 'The phonon code with meta-GGA
> functionals is not yet available'
>
this is the correct behavior: SCAN is a meta-GGA functional
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche
;
> phonon
>
> prefix = 'TaP'
> fildyn = 'TaP.dyn'
> fildvscf = 'dvscf'
> ldisp= .true.
> epsil= .false.
> nq1 = 3
> nq2 = 3
> nq3 = 3
> tr2_ph = 1.0d-14
> /
>
>
> Best regards,
> Ashis
> _
s of parallelization?
>
> Thanks,
> Brad
>
>
> Bradly Baer
> Graduate Research Assistant, Walker Lab
> Interdisciplinary Materials Science
> Vanderbilt University
>
>
> --
> *From:* users on behalf of
> Paolo Giannozzi
onstandard "&" in the files,
Paolo
>
>
> -Brad
>
>
> Bradly Baer
> Graduate Research Assistant, Walker Lab
> Interdisciplinary Materials Science
> Vanderbilt University
>
>
> --
bounces, delivery is disabled. It happened yesterday to some 160
emails. Apparently it is a consequence of DMARC, whatever it means. We are
trying to solve the problem by updating the (rather old) mailing list
software.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ
On Wed, Nov 4, 2020 at 11:28 PM Baer, Bradly
wrote:
> Now that I have two nodes, the script for a single node results in a crash
> shortly after reading in the pseudopotentials.
>
which version of QE are you using, and which crash do you obtain, with
which executable?
Paolo
for the DFT+U
> calculations?
>
> Thanks,
> Sergey
>
> USF
>
> ___
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gt;>> Electronic Structure Theory Group,
>>> Department of Electronics and Communication Engineering,
>>> Indian Institute of Information Technology-Allahabad
>>> Uttar Pradesh 211 012
>>> India
>>> Telephone: 91-532-2922000 Extn.: 2131
>>&g
Hi Guido
>weight = 1, -1, -1
>
are you sure this is an acceptable syntax?
Paolo
--
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-
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Univ. Udine, v
t;
>
> --
> Zeeshan Ahmad
> Postdoctoral Researcher
> Pritzker School of Molecular Engineering
> University of Chicago
>
> ___
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>
> Thanks,
> Sergey
>
> USF
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ress for students and graduates
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Paolo Giannozzi, Dip.
dea about this problem and how
> to solve it? Thank you very much!
> --
> *Huynh Thanh-Nam*
> Department of Materials Science and Engineering, Chungnam National
> University
> Yuseong-gu, Daejeon 34134, Korea
> Tel: (+82) 010 5719 1521
> ______
>> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> > users mailing list users@lists.quantum-espresso.org
>> > https://lists.quantum-espresso.org/mailman/listinfo/users
>> ___
>> Quantum ESPRESSO is s
106
> pwscf.f90
>
>
Intel fortran v.2012 and 2013 have a problem with the way optional
arguments are used in routine pw_init_qexsd_input.f90. Just comment it out:
input data will not be written to xml file but this has no consequences
Paolo
--
Paolo Giannozzi, Dip. Scienze Matemat
On Sat, Oct 17, 2020 at 5:47 AM Sai vishnu wrote:
this is my input file.
>
doesn't run: ibrav is not specified
Paolo
--
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558
in dos.x and projwfc.x routines.
>
> With regards,
>
> Lucas.
>
> ------
> *De:* users em nome de Paolo
> Giannozzi
> *Enviado:* sábado, 3 de outubro de 2020 13:06
> *Para:* Quantum ESPRESSO users Forum
> *Assunto:* Re: [QE-users] not orthogonal ope
- Fax : +33(0)4 13 55 18 50
> Email : pascal.bou...@univ-amu.fr
>
>
>
>
>
>
>
>
> ___
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!
> Best wishes!
>
> Anibal
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(will not compute \epsilon and Z*)
Paolo
On Tue, Oct 13, 2020 at 9:34 PM Sheikh Ziauddin Ahmed
wrote:
> Thank you for the feedback, Paolo. Can you suggest any way of fixing this?
>
> On Tue, Oct 13, 2020 at 3:10 PM Paolo Giannozzi
> wrote:
>
>> If you look at the value of \ep
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle
S automatic
> 5 5 5 0 0 0
>
> ATOMIC_POSITIONS angstrom
> Al 1.5550015550 0.8977787708 0.00
> Al -0.015550 1.7955602350 2.49
> N 1.5550015550 0.8977787708 1.902858
> N -0.015550 1.7955602350 4.392858
>
> ___
> Quan
olo
> --
> --- 连云龙 | Yunlong LIAN ORCID :
> https://orcid.org/-0002-9474-2181 中国散裂中子源 | CSNS 中子科学部 | Dongguan
> Neutron Science Center 中国广东省东莞市 | Dongguan, Guangdong, P. R. China
>
> -Original Messages-
> *From:*"Paolo Giannozzi"
> *Se
l_b
> 8
> 0.00 0.00 0.00 30 ! G
> 0.50 0.00 0.00 30 ! M
> 0.33 0.33 0.00 30 ! K
> 0.00 0.00 0.00 30 ! G
> 0.00 0.00 0.50 30 ! A
> 0.50 0.00 0.5
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U
espresso.org
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Quantu
> >> users mailing list users@lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >>
> >
> > --
> > Lorenzo Paulatto - Paris
> > ___
> > Quantum ESPRESSO
ted to your compilation problem. If
it were, you would get a different error message.
The current (development version) file input_parameters.f90 has less than
1662 lines, by the way, so I don't see how it can fail at line 1703.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fi
On Sun, Oct 11, 2020 at 12:10 PM Naharin Jannath <
naharin.jannath...@gmail.com> wrote:
> I am shown this error when i'm trying for bands.x calculation
> [...]
> Bands input file
>
does not look like an input file for bands.x
Paolo
--
Paolo Giannozzi, Dip. Scienze Matemati
ny help would be much appreciated.
>
> Thanks,
> Shivesh Sivakumar
> University of Washington-Seattle
> WA-98105
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y
> takahiro_ch...@eis.hokudai.ac.jp
> -
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--
P
mailing list users@lists.quantum-espresso.org
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>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_
___
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fi
gt; conv_thr = 1.00d-08
> /
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be greatly
>>> appreciated.
>>>
>>> Thank you for your time,
>>>
>>> Best,
>>> Raffaello Bianco
>>>
>>>
>>> ___
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upported by MaX (www.max-centre.eu)
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Univ. Udine, via delle Scienz
used: 6.5.
>
> Lucas.
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quot; and the like)
Paolo
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
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r target 'pp' failed
> make: *** [pp] Error 1
> ---
>
> Any help will be greatly appreciated.
>
>
> Mohammad Moaddeli
> Department of Materials Science and Engineering, School of Engineering,
> Shiraz University
>
o.org
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, Rimini, Italy: http://www.iccc2020.com
> International Conference on Coordination Chemistry (ICCC 2020)
>
> <http://www.iccc2020.com/>
>
> ___
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> use
polate qfunc
>> done
>> interpolate chi
>> interpolate chi
>> interpolate chi
>> interpolate rho_at
>> done
>> At line 559 of file virtual_v2.f90
>> Fortran runtime error: Attempting to allocate already allocated variable
>> 'upf_vca'
>
.quantum-espresso.org
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Phone +39-
uantum-espresso)
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Phone +39-0432-558216, fax +39-0432
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list users@lists.quantum-espresso.org
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___
herical_harmonics
Paolo
--
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
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resso)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@li
>>
>> -
>>
>>
>> Mohaddeseh Abbasnejad,
>>
>>
>> Assistant Professor of Physics,
>>
>>
>> Faculty of Physics,
>>
>>
>> Shahid Bahonar University of Kerman,
>>
>>
>&g
On Sat, Sep 19, 2020 at 11:54 AM Andrew Xu wrote:
Do you know if HDF5 format can also directly output wavefunctions in real
> space, or just in reciprocal space?
>
currently, just reciprocal space
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via
On Sat, Sep 19, 2020 at 12:40 PM Andrew Xu wrote:
In the eigenvectors coefficients, I'd like to clarify what each ordered
> pair represents.
>
Is each ordered pair one complex number with the real part in the first
> index, and imaginary part the second index?
>
yes
--
Paolo Gi
"loctave" that might do what you need. See the
header of wfck2r.f90, and the code itself.
The ordering of real-space wavefunctions is the same as for all real-space
arrays and is described in the developers' manual.
Paolo
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arch Scholar
> Dept. of Applied Science
> Indian Institute of Information Technology, Allahabad
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Univ. Udine, via delle Scienze 208, 33
a from directory:
> /home/hamed/Desktop/quartz/outpwscf.save
>
You should specify tmp_dir = '/home/hamed/Desktop/quartz/out/' (with a
final /) instead
Paolo
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Phone +39
2374ab992782c144d6f6da3%7C0%7C0%7C637356621508435090=kTKqeX%2F%2F%2BO6kPNwef4FIkRfJEGe0%2F%2BN3PfxwhTEI0vM%3D=0>
>> )
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>> <https://eur02.safelinks.protection.o
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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sers@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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Phone +39-0432-558216, fax +39-0432-558222
_
u want to change its behavior (just locate
"dist.x" in the code, it's very simple).
Paolo
---
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222Phone +39-0432-558216, fax
ons added
> automatically by pw.x the calculation cannot progress. How can this have
> happened? There is something wrong here.
>
> Best regards,
>
> --
> José C. Conesa
> Research Professor
> Instituto de Catálisis y Petroleoquími
Do examples work?
On Wed, Sep 9, 2020 at 5:51 PM hamed asadi wrote:
> Dear Paolo;
> Both versions are 6.5.
>
> Hamed
>
> On Wed, 9 Sep 2020, 19:15 Paolo Giannozzi, wrote:
>
>> Please verify that you are using the same versions of pw.x and gipaw.x to
>&
ll.x
> I got the following error;
>
>
> Error in routine latgen (236):
> wrong celldm(1)
>
>
> It looks like my input is not read at all.
>
> Could you please provide an input example and the way how it is run? I
> appreciate it.
>
>
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gt; spline_ps = .true.
> use_nmr_macroscopic_shape = .true.
> Q_efg(1) = 1.000
> Q_efg(2) = -2.558
> /
>
> I will appreciate any helps in this subject.
> Truly yours,
> Hamed Asadi
> KN Toosi university of technology
> ___
> Quantum ESPRESSO is supporte
d very helpful.
>
> I appreciate any suggestions.
>
> Sincerely,
> Hari
> ___
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Phone +39-0432-558216, fax +39-0432-558222
___
vent*
>
>
>
> On Fri, Aug 28, 2020 at 2:40 PM Vasilios Passias
> wrote:
>
>> Hello fellow quantum espresso users.
>>
>> Recently, I tried running a relaxation calculation. The convergence
>> thresholds on the total energy and total force are such that I ne
ers
>>
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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>
>
>
>
xlib_hi.fh'
>include 'laxlib_param.fh'
>
>INTEGER, EXTERNAL :: ldim_block, ldim_cyclic, ldim_block_sca
>
> 1 warning generated.
> clang: *error: *no input files
> make[1]: *** [laxlib.fh] Error 1
> make: *** [libla] Error 1
>
>
>
>
> On Aug 28, 2020, at 11:38 PM,
nclude -I/Users/acelesti/QE//FoX/finclude
> -I/Users/acelesti/QE//S3DE/iotk/include/ -c iotk_write.f90
>
this is a warning, not an error. Where is the error?
Paolo
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone
On Fri, Aug 28, 2020 at 9:40 PM Vasilios Passias
wrote:
I have my input, output, job submission, and crash files attached in this
> email.
>
you have, but the software of the mailing list didn't like them
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ.
> Nicola Colonna
>
>
>
> -
> PAUL SCHERRER INSTITUT
> Nicola S. Colonna
> WHGA/150
> CH-5232 Villigen-PSI
> ___
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rs@lists.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
__
max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-
> users mailing list users@lists.quantum-espresso.org
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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
_
On Thu, Aug 20, 2020 at 10:04 AM Neeraj Kulhari <
neerajkulhari041...@gmail.com> wrote:
with vdw_corr=grimme-d2 or vdw_corr=grimme-d3 I am getting below error
>
the correct syntax is vdw_corr='grimme-d2' or vdw_corr='grimme-d3'
Paolo
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Paolo Giannozzi, Dip. Scienze Matematiche Infor
> > |
> > 18329030...@163.com
> > |
> > 签名由网易邮箱大师定制
>
>
>
>
> ==
> Aritz Leonardo Liceranzu
> Department of Applied Physics II,
> Faculty of Science and Technology,
> University of the Basque Country (UPV/EHU)
> Bº Sarriena s/n, 48940 Leioa, Spain
>
> Phone: +34-946015338,
rted by MaX (www.max-centre.eu/quantum-espresso)
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Phone +39-0
sity
>
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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antum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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ists.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
___
Quantum ESPRESSO is supported
On Thu, Jul 16, 2020 at 10:38 AM Vivek Christhunathan
wrote:
Herewith, I have attached
>
have you?
--
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
-
> Hongyi Zhao
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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