Re: [Pw_forum] Request for Cloud Service Providing Quantum Espresso Resources

Dear Curt Miller, We have worked with Quantum Dynamics (http://quantumdynamics.io/ ), a company that creates resources on demand in the cloud with scientific software pre-installed. You can contact them at

Re: [Pw_forum] Request for Cloud Service Providing Quantum Espresso Resources

Now we use our own resources from our coathors 2016-07-16 14:33 GMT+04:00 Максим Арсентьев : > Hi, > We tried azure ubuntu services, but our assembly was very slow. You can > try it, it is free for trial period. There is nanohub service, we not used > extended version of

Re: [Pw_forum] Request for Cloud Service Providing Quantum Espresso Resources

Hi, We tried azure ubuntu services, but our assembly was very slow. You can try it, it is free for trial period. There is nanohub service, we not used extended version of it. 2016-07-15 22:12 GMT+04:00 Curt Miller (TEMA TPC) : > ll PROTECTED 関係者外秘 > > > > Hi, > > > > I’m

[Pw_forum] Request for Cloud Service Providing Quantum Espresso Resources

** PROTECTED 関係者外秘 Hi, I’m the IS lead for a group of researchers that have been assigned a project to research material modeling at the molecular level. We have no internal resources to support this so I’m looking for a cloud service so I’m looking for an SaaS provider. Can anyone suggest

Re: [Pw_forum] request - Ni-Zn ferrite

 thank u sir, when i checked atomic positionstwo atoms Fe- tetrahedral and Fe -octahedral sites are more, i deleted those twoand i selected zn_pbe_v1.uspp.F.UPFwhen i tried to run the filei got error Error in routine cdiaghg (348): S matrix not positive definite stopping ...i am herewith

Re: [Pw_forum] request - Ni-Zn ferrite

On Tue, Jul 21, 2015 at 3:46 PM, chaitanya varma wrote: Warning: card O 7.415217.415213.21396 ignored > Warning: card O 3.087923.087927.28917 ignored > this may signal a serious error: you have listed more than "nat" atoms >

[Pw_forum] request for INPUT file description as pdf or doc files

Hi Can i get PW.X, Ph.X, CP.X, etc  input file descriptions which are given in below links http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PH.html

Re: [Pw_forum] Request input file

you should start step by step looking at documentation, examples (provided with the package) and tutorials (http://www.quantum-espresso.org/tutorials/), then first work on each system separately. Using google and/or literature you can understand unit cells of graphene and TiO2, and implement

[Pw_forum] Request input file

Dear All, I am a beginner in quantum espresso. I'm on a hybrid graphene and Tio2 research.I want input files for titanium, graphene, and their hybrids each one separately.Because it did not answer my performances. Information code: espersso 4.3.2 Information system:lenovo.ideapadz510

[Pw_forum] Request

Hallo Yusuf, You can get more information about graphene by searching the forum. Follow the link below from the forum about graphene. http://www.democritos.it/pipermail/pw_forum/2010-May/016970.html . From there follow the steps you have been given by Layla Martin-Samos. Best regards. On 25 June

[Pw_forum] Request

Dear Yusuf, once you have the atomic positions you just have to follow example01 (PW/examples/). The documentation for the input file can be found here http://www.quantum-espresso.org/?page_id=876 and here http://www.quantum-espresso.org/?page_id=878 best regards Layla 2012/6/25 Yusuf Zuntu >

[Pw_forum] Request

Hi All. I am new to Quantum Espresso and I would like to know how I can create input files for? graphene to calculate its density of state, band structure and other propeties associated with the graphene. Thank you -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] Request

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. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone

[Pw_forum] Request

*Dear QE users, Is the B97-D3 scheme implemented in quantum espresso? Which method would be best **to take into account the van der Waals interaction**? Best, Thaneshwor Kaloni KAUST, Saudi Arabia * ** -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] Request for gfortran4.3

You can try RPM package, too, since you are using Red Hat based Linux. However, I am not sure whether you can use a higher version of gcc because of your old OS version. You may try to download RPMs here: http://rpmfind.net/linux/rpm2html/search.php?query=gcc-gfortran, or google it for a

[Pw_forum] Request for gfortran4.3

? Dear All I need gfortran 4.3 compiler. I try it from gnu site but due to server problem at my end I cannot download it. ?Will any body send it to me? I am using fedora core 07 (Fedora core 7 uses gfortran-4.1). Best regards ? Muhammad Zafar PhD Scholar Department of Physics The Islamia

[Pw_forum] Request

State Institute of Steel & Alloys, >Russia, > >isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > > >From: Thaneshwor Kaloni >To: pw_forum at pwscf.org >Sent: Sun, December 19, 2010 9:51:23 AM >Subject: [Pw_forum] Request >

[Pw_forum] Request

___ From: Thaneshwor Kaloni <tkal...@gmail.com> To: pw_forum at pwscf.org Sent: Sun, December 19, 2010 9:51:23 AM Subject: [Pw_forum] Request Dear All, I am doping Indium on graphene having 8 atom per unit cell. When i am running scf, I am getting error as follows. Can anyon

[Pw_forum] Request

Thaneshwor Kaloni wrote: > Please suggest me. may I suggest you to better formulate your questions and to use a better subject? > # E (eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E) pdosup(E) > pdosdw(E) pdosup(E) pdosdw(E) see last pages of:

[Pw_forum] Request

Dear All, I have pasted the out put file below. I want to calculate the amount of charge transfer from boron site to carbon site. For example I have 2x2 supercell of graphene and I have replaced one carbon atom by Boron. Please suggest me. With Best Regards Thaneshwor P Kaloni SNBNCBS kolkata

[Pw_forum] Request about the "real" total energy

the pw codes in the QE distribution calculate the total energy in the pseudopotential framework. Pseudopotentials should be good at computing energy differences (at the forzen-core level) . If you wish a total energy to be compared with an all-electron (forzen-core)energy you need to calculate

[Pw_forum] Request about the "real" total energy

Dear Steve, Indeed, you are freezing the core electrons in a pseudopotential - if atomic energies are what you are interested in, use the ld1.x code. Of course, plane waves are not really the best choice for Hartree Fock calculations (use a quantum chemistry codes) but if you are concerned

[Pw_forum] Request about the "real" total energy

Dear all, We have an enquiry about some results appearing in the output file of the pw.x run. We are trying to perform computations on isolated atoms to try to get a significance of the results given by the code. We have to recall that we are new users of QE. And as far as we know it is not

[Pw_forum] Request for Er pseudo potential

Sir, It is your wish. If u want to test it first , it is ok otherwise if you can give Er pseudo potential then i will test it for my system and will back to you for the discussion. I will be thankful sir, if you can provide the requested pseudo-potential and have a look on the results produced

[Pw_forum] Request for Er pseudo potential

In data 21 agosto 2009 alle ore 13:00:00, dev sharma ha scritto: > It is your wish. If u want to test it first , it is ok otherwise if you > can give Er pseudo potential then i will test it for my system and will > back to you for the discussion. I will be thankful sir, if you can >

[Pw_forum] Request for Er pseudo potential

If you are interested in PAW, please give a look at this post from the forum archives: http://www.democritos.it/pipermail/pw_forum/2009-May/012897.html GS dev sharma wrote: > hi all, > I would be very thankful , if someone can provide (Er) Erbium > pseudo-potential, as i dont know how to

[Pw_forum] Request for Er pseudo potential

hi all, I would be very thankful , if someone can provide (Er) Erbium pseudo-potential, as i dont know how to make pseudo-potentiall and it is also not present on PWscf pseudo list. I will be very thankful. With regards, Dev Sharma, University of Delhi India -- next part

[Pw_forum] Request for Pseudopotentials for Si and H

On Monday 17 August 2009 10:27, Dimpy Sharma wrote: > Thanks for your help, however I did not need these Pseudopotentials as I > already have these ( Si.pz-vbc.UPF and H.pz-vbc.UPF ). they are EXACTLY THE SAME as those you need. *.pz-vbc.UPF is the correct naming convention. > I need the

[Pw_forum] Request for Pseudopotentials for Si and H

In data 17 agosto 2009 alle ore 10:27:21, Dimpy Sharma ha scritto: > Si 28.08600 Si.vbc.UPF >H1.00800 H.vbc.UPF You can just rename the file, or change the input. The name of the pseudopotential does not matter, what matter is what's inside (and results

[Pw_forum] Request for Pseudopotentials for Si and H

Pw_forum mailing list submissions to pw_forum at pwscf.org To subscribe or unsubscribe via the World Wide Web, visit http://www.democritos.it/mailman/listinfo/pw_forum or, via email, send a message with subject or body 'help' to pw_forum-request at pwscf.org You can reach

[Pw_forum] Request for Pseudopotentials Si and H

On Sat, August 15, 2009 08:35, Stefano Baroni wrote: > http://www.quantum-espresso.org/pseudo/1.3/UPF/Si.pz-vbc.UPF > http://www.quantum-espresso.org/pseudo/1.3/UPF/H.pz-vbc.UPF > > SB > As a more general hint: habe a look here: -- Lorenzo

[Pw_forum] Request for Pseudopotentials Si and H

On Aug 14, 2009, at 9:29 PM, Shaptrishi Sharma wrote: > Hi Quantum espresso users, > > I need the following pseudopotential file for my simulation > Si.vbc.UPF and H.vbc.UPF . Howeevr I could not find them in PWScf, > so can anybody suggest me from where can I download these >

[Pw_forum] Request for Pseudopotentials Si and H

Hi Quantum espresso users, I need the following pseudopotential file for my simulation Si.vbc.UPF and H.vbc.UPF . Howeevr I could not find them in PWScf, so can anybody suggest me from where can I download these pseudopotentials. Please help me!! Thanks Shaptarishi. -- next part

[Pw_forum] Request for Pseudopotentials Si and H

Hey SaptariBshi, You can find them in /pseudo directory under espresso, e.g. espresso-4.0.4/pseudo -Manoj Srivastava University of Florida Gainesville, FL On Fri, 14 Aug 2009, Shaptrishi Sharma wrote: > Hi Quantum espresso users, > > I need the following pseudopotential file for my

[Pw_forum] Request: Help needed in parallel compilation of 4.0.5

On Mon, 2009-06-01 at 13:12 -0400, Gowtham wrote: > Dear Sir/Madam, dear gowtham, > If the fellow users of Quantum Espresso could please > guide as with configure/Makefile tips/tricks, we > will greatly appreciate it. there is _plenty_ of advice in the mailing list archives. most likely

[Pw_forum] Request: Help needed in parallel compilation of 4.0.5

Dear Sir/Madam, We, in our research group, are trying to compile parallel version of Quantum Espresso v4.0.5 on our beowulf linux cluster. Several of our attempts over the past couple weeks have failed. Even when parallel compilation seems to have succeeded, we notice no difference in

[Pw_forum] request

dear all, I'm a freshman user in the espresso. I can't find the mkl library file to install it. Where should I stop by? sincerely afsaneh -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] request

you may download the free academic MKL libraries of Intel. please go to the following link and proceed with questions therein: http://www.intel.com/cd/software/products/asmo-na/eng/download/download/219771.htm Javad Hashemifar On Tue, Jul 29, 2008 at 3:36 PM, afsaneh daemi wrote: > dear all, >

[Pw_forum] request

afsaneh daemi wrote: > I can't find the mkl library file to install it. > Where should I stop by? www.intel.com . TYou need to register. There should be an academic Linux version free of charge Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] request

On Tue, 29 Jul 2008, afsaneh daemi wrote: AD> dear all, AD> I'm a freshman user in the espresso. AD> I can't find the mkl library file to install it. AD> Where should I stop by? since people tend to forget this. please note, that MKL is a commercial software and the non-commercial license

[Pw_forum] Request for more significant figures.

Dear Developers, I would like to suggest/request that the format statement with which energies are written to all files (but particularly the *.evp file in CP) be changed to increase the number of decimal places that are printed out. I realize that energies are pretty meaningless beyond 2 or 3