Re: [Pw_forum] Pseudopotential Radius for K

forum-boun...@pwscf.org on behalf of Ari P Seitsonen Sent: Wednesday, January 10, 2018 12:51:19 AM To: PWSCF Forum Subject: Re: [Pw_forum] Pseudopotential Radius for K Dear Lance Kavalsky, A wild guess: s was the local component of the pseudo potential? I agree, the cut-off radius should have

Re: [Pw_forum] Pseudopotential Radius for K

On Tue, Jan 9, 2018 at 9:37 PM, Lance Kavalsky < lance.kaval...@mail.utoronto.ca> wrote: > > When reading through the file, I see that in the Nonlocal section, cutoff > radii are provided for each of the angular momenta (except for the > s-orbitals), but what units are these in? > presumably, ato

Re: [Pw_forum] Pseudopotential Radius for K

Dear Lance Kavalsky, A wild guess: s was the local component of the pseudo potential? I agree, the cut-off radius should have been listed though. Greetings from Rainy Paris, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen

[Pw_forum] Pseudopotential Radius for K

Hello all, For the Potassium pseudopotential K.pbe-mt_fhi.UPF from the website, I am trying to find the cutoff radius. When reading through the file, I see that in the Nonlocal section, cutoff radii are provided f

Re: [Pw_forum] Pseudopotential for indium

Dear Nicola, Yes, indium is metallic. The parameters I use to treat it are: occupations= 'smearing', smearing = 'cold', degauss= 0.02, There are 13 valence electrons in indium and 34 Kohn-Sham states. I have checked the band occupations for all the k-points; at least the

Re: [Pw_forum] Pseudopotential for indium

Yes, using pseudopotentials from the SSSP, I got 3.170301541 x 3.170301541 x 5.302690101 using 8x8x6 kpoints. Did you notice that c/a ratio is nearly constant? On Thu, Dec 7, 2017 at 11:23 AM, Pascal Boulet wrote: > Dear Nicola, > > You are right I also noticed that the ‘pseudo' state energi

Re: [Pw_forum] Pseudopotential for indium

Dear Nicola, You are right I also noticed that the ‘pseudo' state energies match very well the AE ones. Regarding the alloys Vegard’s law should hold according to experimental data. We are indeed using supercells. I am currently running tests on pure indium. As mentioned by Paolo, the mass is

Re: [Pw_forum] Pseudopotential for indium

On Wed, Dec 6, 2017 at 11:28 PM, Saif Ullah wrote: Yes, I think 114.818d0 should be used instead of 49.0. I'm pretty much sure > that this may be the reason (or one of the reasons) > I am pretty much sure of the opposite > Once, I used the atomic mass of B for Be and I faced this kind of weird

Re: [Pw_forum] Pseudopotential for indium

Yes, I think 114.818d0 should be used instead of 49.0. I'm pretty much sure that this may be the reason (or one of the reasons). Once, I used the atomic mass of B for Be and I faced this kind of weird situation. Anyway, I'm running the same geometry with 8x8x6 kpoints. Thanks On Wed, Dec 6, 2017

Re: [Pw_forum] Pseudopotential for indium

Dear Pascal, the comparison with all-electron calculations looks good to me - see here for tests and for the other pseudos: http://materialscloud.org/sssp/results/In_conv_patt.png Comparing with expts is more delicate - c/a with PBE is quite a bit off e.g. in ferroelectric perovskites. Re the

Re: [Pw_forum] Pseudopotential for indium

Maybe it is not a good transferable one for your system. M. Payami Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and Ecutrho=1200 Ry. I get a slightly better result (but c is still very bad): 3.2168 x 3.2168 x 5.3095 as compared with: exp.: 3.2449 x 3.2449 x 4.9420 angström p

Re: [Pw_forum] Pseudopotential for indium

You mean: the value 49.0 here? ATOMIC_SPECIES In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF Iit is used only by molecular dynamics, not by structural optimization. I don't remember In to be an especially nasty element, at least for simple III-V compounds like InAs. I would examine the effect of a denser k

Re: [Pw_forum] Pseudopotential for indium

Dear Boulet, I think I found where the error is. You are using the atomic number of In instead of its atomic mass. Regards Saif Department of physics, UFJF, Brazil On Wed, Dec 6, 2017 at 6:45 PM, Pascal Boulet wrote: > Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and > Ec

Re: [Pw_forum] Pseudopotential for indium

The amazing thing is that I get more or less the same result with HGH NC pseudopotential of QE website library with Ecut=150 Ry and Ecutrho=600 Ry: 3.2213 x 3.2213 x 5.3194 Best, Pascal Boulet — Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY Aix-Marseille University - ST JEROME

Re: [Pw_forum] Pseudopotential for indium

Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and Ecutrho=1200 Ry. I get a slightly better result (but c is still very bad): 3.2168 x 3.2168 x 5.3095 as compared with: exp.: 3.2449 x 3.2449 x 4.9420 angström previous calc.: 3.2715 x 3.2715 x 5.4541 angström Best, Pascal Boul

Re: [Pw_forum] Pseudopotential for indium

Hello, can you try with a much higher cutoff (100 Ry or more) and see if the lattice parameter improves? I've noticed that sometimes pslibrary pseudos are much a harder than they look, especially when converging stress Cheers -- Lorenzo Paulatto Written on a virtual keyboard with real fingers O

[Pw_forum] Pseudopotential for indium

Dear all, We are working on some In-containing semiconductors M(1-x)In(x)L. M is supposed to be a smaller atom than In. We are facing the problem that when we vary x from 0 to 1 the cell parameters is decreasing instead of increasing. Although this may happen, it should not be the case here sin

Re: [Pw_forum] Pseudopotential in calculation of interatomic force constants.

optimize.) Thank you again. Best, Ziming Fang. 在2017-11-10，Lorenzo Paulatto <paul...@gmail.com>写道: -原始邮件- 发件人： Lorenzo Paulatto <paul...@gmail.com> 发件时间: 2017年11月10日 星期五 写道: [pw_forum@pwscf.org] 主题： Re: [Pw_forum] Pseudopotential in calculation of interatomic force c

Re: [Pw_forum] Pseudopotential in calculation of interatomic force constants.

On 10/11/17 05:38, 方子明 wrote: > Does this > mean PAW can not be used as the pseudopotential to calculate IFC? There is no reason for which a PAW pseudopotential cannot be used in a supercell. If your calculation does not converge, the reason is elsewhere. > If > not, how can I achieve the conv

[Pw_forum] Pseudopotential in calculation of interatomic force constants.

Dear Experts, I have calculated the IFC for a supercell of a bulk. However, when I chose the PAW pseudopotential, it appears that no convergence has been achieved. While for USPP, the convergence can be achieved. Does this mean PAW can not be used as the pseudopotential to calculate IFC? If not,

Re: [Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration

Dear Harshit Bharti, Indeed this is the standard procedure, the method of Don Hamann (PRB from 1990's) for unbound states. Do you need the orbital wave function somewhere else than in the DFT Hamiltonian? There the discontinuity does not matter, because i) the d channel is usually the local

Re: [Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration

Dear all, The pseudo wave function that I have produced of the 3d orbital in the above configuration has a sharp spike in the plot. My main objective is to remove this spike which I have been unable to do even upon varying the parameters. The input file is as follows: &input iswitch=3, rl

Re: [Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration

Dear all, The pseudo wave function that I have produced of the 3d orbital in the above configuration has a sharp spike in the plot. My main objective is to remove this spike which I have been unable to do even upon varying the parameters. The input file is as follows: &input iswitch=3, rl

Re: [Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration

Dear Harshit Bharti, What do you mean with "wrong pseudo potential for 3d orbital"? Please provide more information, about your input and why you say that the pseudo potential is "rong"? It is possible to generate a pseudo potential in the neutral or an ionised configuration; actually Si is

[Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration

Dear all, SInce the last few days, I have been trying to produce pseudo wave function for Silicon in the ground state. However, I am always getting wrong pseudopotential for 3d orbital. I have found out via some research papers and books that the configuration used for Silicon is in excited state.

Re: [Pw_forum] PSEUDOPOTENTIAL CONVERTER

Dera Imani if you have correctly chosen the upf format in the input file the last step that you are missing is to run extract.sh to extract the pseudopotential from the .out file Best, Dario Rocca On Thu, Dec 1, 2016 at 4:46 PM, Himani Mishra wrote: > Dear sir, > > I have generated a fully relat

[Pw_forum] PSEUDOPOTENTIAL CONVERTER

Dear sir, I have generated a fully relativistic pseudo potential using oncvpsp code and got results in the form of .out file format. Here I am facing problem as I am not able to convert my pseudopotential to .UPF format. Kindly help me with this. Regards, Himani Mishra RSE2016002 IIIT Allahabad _

Re: [Pw_forum] Pseudopotential

@pwscf.org on behalf of Manu Hegde *Sent:* Thursday, August 4, 2016 1:19:53 PM *To:* PWSCF Forum *Subject:* Re: [Pw_forum] Pseudopotential sorry the link is http://theossrv1.epfl.ch/Main/Pseudopotentials On Thu, Aug 4, 2016 at 3:18 PM, Manu Hegde <mailto:mhe...@uwaterloo.ca>> wrote:

Re: [Pw_forum] Pseudopotential

t: Re: [Pw_forum] Pseudopotential sorry the link is http://theossrv1.epfl.ch/Main/Pseudopotentials On Thu, Aug 4, 2016 at 3:18 PM, Manu Hegde mailto:mhe...@uwaterloo.ca>> wrote: please check here.. download the zip file. Manu (University of Waterloo) On Thu, Aug 4, 2016 at 1:12 PM, Mofrad,

Re: [Pw_forum] Pseudopotential

sorry the link is http://theossrv1.epfl.ch/Main/Pseudopotentials On Thu, Aug 4, 2016 at 3:18 PM, Manu Hegde wrote: > please check here.. download the zip file. > > > Manu > (University of Waterloo) > > On Thu, Aug 4, 2016 at 1:12 PM, Mofrad, Amir Mehdi (MU-Student) < > am...@mail.missouri.edu> w

Re: [Pw_forum] Pseudopotential

please check here.. download the zip file. Manu (University of Waterloo) On Thu, Aug 4, 2016 at 1:12 PM, Mofrad, Amir Mehdi (MU-Student) < am...@mail.missouri.edu> wrote: > Dear all, > > > I wanted to use Vanderbilt-type ultrasoft pseudopotential at LDA level for > both Si and O in my calculati

[Pw_forum] Pseudopotential

Dear all, I wanted to use Vanderbilt-type ultrasoft pseudopotential at LDA level for both Si and O in my calculations. There is one for oxygen but I couldn't find one for silicon. How can I find one for silicon? Best, Amir M. Mofrad ___ Pw_forum m

Re: [Pw_forum] Pseudopotential Doubt:Reg

You may use pseudopotentials of different types Paolo On Mon, Jul 4, 2016 at 8:46 AM, Suresh A wrote: > Respected Sirs/Friends, > For anatase band structure calculation, I > used pseudopotential Ti with non-linear core correction and O without > nonlinear core cor

[Pw_forum] Pseudopotential Doubt:Reg

Respected Sirs/Friends, For anatase band structure calculation, I used pseudopotential Ti with non-linear core correction and O without nonlinear core correction. Is it right to do such a band structure calculation? With Regards, A.Suresh, R

[Pw_forum] PseudoPotential for Praseodymium (Pr) rare earth

Hi All, I am performing GGA+U+SpinOrbit calculation for Pr metal, and finding difficulties because there is only one PseudoPotential available (i.e. Pr.pz-sp-hgh.UPF ). I need the pseudo potential similar to Nd.pbe-mt_fh

Re: [Pw_forum] Pseudopotential for Ni

Dear Ahmad You can either generate the US rrkj pseudopotential with ld1.x and the pslibrary input http://www.qe-forge.org/gf/project/pslibrary or generate yourself and test the pseudopotential with the Vanderbilt's code (you may start by modifying the PBE pseudopotential which comes with the li

[Pw_forum] Pseudopotential for Ni

Hi All, I want the ultrasoft Vanderbilt pseudopotential for Ni atom with PW91 XC functional. I searched the list on the Quantum espresso but it is not available there. How can I get it? Also, I searched the Vanderbilt pseudopotential website but there was not available there as well. Can anyone

[Pw_forum] Pseudopotential for Raman spectra

Dear All, I am using Quantum ESPRESSO v.5.0. I want to calculate Raman spectra for a system containing only Carbon and Sulphur. So, what type of pseudopotential should I use for the system? Thanks in advance. Pratik ___ Pw_forum mailing list Pw_forum

[Pw_forum] pseudopotential with a hole in the s state

Dear all, To a Xspectra calculation I need a pseudopotential with a hole in the s state for Mo atom. How can I obtain this pseudopotential to simulate core-hole effects? Please let me know how can I construct this pseudopotential. Thanks alot M. pashangpour IAU, Tehran, Iran -- next pa

[Pw_forum] Pseudopotential dependent projection when using DFT+U

Dear Zhongnan, I'm sorry, I confused two answers on two different email forum - on two different codes. Answering _your_ question, yes, the basis set is determined by the pseudo potential, with the atomic (pseudo) wave functions given in the same file as the pseudo potential itself. Sorr

[Pw_forum] Pseudopotential dependent projection when using DFT+U

Dear Zhongnan, You can do it during molecular dynamics using section CP2K_INPUT / MOTION / CONSTRAINT / COLLECTIVE and specifying it in CP2K_INPUT / FORCE_EVAL / SUBSYS / COLVAR During geometry optimisation ("GEO_OPT") it is not possible to constraint a bond exactly, but one can work with

[Pw_forum] Pseudopotential dependent projection when using DFT+U

I have a question on how the contribution of the Hubbard U depends on the pseudopotential. My understanding is that the penalty applied to the total energy with DFT+U is dependent on a projection of a basis set. My question is whether this basis set is determined by the pseudopotential. - Zhongna

[Pw_forum] Pseudopotential combination

Thank you Axel. On 05/17/2014 02:46 PM, Axel Kohlmeyer wrote: > > > > On Sat, May 17, 2014 at 9:56 AM, Elliot Menkah > mailto:elliotsmenkah at yahoo.com>> wrote: > > Hello Everyone, > > I'm making an adsorption study of carbon monoxide(CO) on pure > nickel(Ni) surfaces. > I use t

[Pw_forum] Pseudopotential combination

Hello Everyone, I'm making an adsorption study of carbon monoxide(CO) on pure nickel(Ni) surfaces. I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the pure nickel system. Is it wrong to use C.pbe-van_ak.UPF for carbon and O.pbe-van_ak.UPF for the oxygen rather than using C.pbe-rrkju

[Pw_forum] Pseudopotential combination

On Sat, May 17, 2014 at 9:56 AM, Elliot Menkah wrote: > Hello Everyone, > > I'm making an adsorption study of carbon monoxide(CO) on pure nickel(Ni) > surfaces. > I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the pure > nickel system. > Is it wrong to use C.pbe-van_ak.UPF for carbon

[Pw_forum] Pseudopotential combination

Hello Everyone, I'm making an adsorption study of carbon monoxide(CO) on pure nickel(Ni) surfaces. I use the pseudopotential Ni.pbe-nd-rrkjus.UPF to optimized the pure nickel system. Is it wrong to use C.pbe-van_ak.UPF for carbon and O.pbe-van_ak.UPF for the oxygen rather than using C.pbe-rrkj

[Pw_forum] pseudopotential issue

Dear Geoffrey, Ultrasoft pseudopotentials are not implemented, according to line 58 of epsilon.f90: " ! USPP are not implemented (dipole matrix elements are not trivial at all)" Alexandra On 09/05/2014 10:50, H.Y Geoffrey Tse wrote: > > Dear users, > > I have a quick question to ask ? if I w

[Pw_forum] pseudopotential issue

Dear users, I have a quick question to ask - if I wish to perform epsilon.x in investigating the optical properties, is it not the right choice to use the ultrasoft, but with the norm-conserving pseudopotential when running the scf calculation instead? Best, Geoffrey +-

[Pw_forum] pseudopotential with PAW for titanium

Where I can found pseudopotential with PAW for titanium? Thank you Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140228/83417e34/attachment.html

[Pw_forum] pseudopotential with PAW for titanium

Dear Uri, http://qe-forge.org/gf/project/pslibrary/ for example. Greetings from Zurich, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Institut f?r Chemie der Univ

[Pw_forum] pseudopotential

Hello, The best thing is to test some of them and check the differences. However, I think it might be enough to use rel Au . Thanks __ Iyad Al-Qasir, PhD Assistant Professor Department of Nuclear Engineering University of Sharjah Sharjah, UAE On Tue, Feb 25, 20

[Pw_forum] pseudopotential

Dr. Lorenzo Paulatto Thank you for your answer. On Wed, Feb 26, 2014 at 1:22 PM, Lorenzo Paulatto < lorenzo.paulatto at impmc.upmc.fr> wrote: > > 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 st

[Pw_forum] pseudopotential

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? Paris 6 +33 (0)1

[Pw_forum] pseudopotential

No idea??!! On Tue, Feb 25, 2014 at 9:15 AM, raha khalili wrote: > Dear QE users > > I want to do relax calculation for a structure consist of N, C, H, S > and Au atoms. My caclulation should be Nonlinear and > Fully-Relativictic. I choose these pseudopotentials for my > calculation:S.rel-pz-n-r

[Pw_forum] pseudopotential

Dear QE users I want to do relax calculation for a structure consist of N, C, H, S and Au atoms. My caclulation should be Nonlinear and Fully-Relativictic. I choose these pseudopotentials for my calculation:S.rel-pz-n-rrkjus_psl.0.1.UPF,N.rel-pz-n-rrkjus_psl.0.1.UPF, H.rel-pz-rrkjus_psl.0.1.UPF, C

[Pw_forum] Pseudopotential

Dear PWSCF users I am a new user to Quantum ESPRESSO. Can some one tell me for which kind of atoms I should use, scalar relativistic PP's ? Is there any rule for that ? With regards Manoj N Hela Allahabad -- next part -- An HTML attachment was scrubbed... URL: http://pwsc

[Pw_forum] Pseudopotential format for virtual.x

Dear QE users, I was trying to use virtual.x to generate mixed Pseudo-potentials(PPs) recently. However, I was having trouble even getting the PPs to be read by virtual.x The detailed error message is attached at the end. After a little bit of research, I found that virtual.x only accepts old Va

[Pw_forum] Pseudopotential for Titanium (Ti)

On Mon, 2013-09-30 at 07:08 -0700, Romeda Azeen wrote: > the number of valence electron of Ti is set to 12, > but the occupation number is 11. I'm confused. you shouldn't be. The number of valence electrons is 12, the pseudopotential was generated on a ionic reference configuration with 11 vale

[Pw_forum] Pseudopotential for Titanium (Ti)

On Mon, Sep 30, 2013 at 4:08 PM, Romeda Azeen wrote: > Dear PW Forum, > I have a question about of pseudopotential of titanium metal with following > details: > Name: Ti.pbe-sp-van_ak.UPF > Link: > http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ti.pbe-sp-van_ak.UPF > As can be seen i

[Pw_forum] Pseudopotential for Titanium (Ti)

Dear PW Forum, I have a question about of pseudopotential of titanium metal with following details: Name: Ti.pbe-sp-van_ak.UPF Link: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ti.pbe-sp-van_ak.UPF As can be seen in body text of this pseudopotential, the number of valance electr

[Pw_forum] pseudopotential for Hg

thank you... 2013/4/18 Giuseppe Mattioli > > Dear unknown user > First of all, please, always sign your posts with name and scientific > affiliation. > A look into the pslibrary? > http://qe-forge.org/gf/project/pslibrary/ > HTH > Giuseppe > > On Thursday 18 April 2013 12:13:06 shiva mokhavat w

[Pw_forum] pseudopotential for Hg

dear all I am trying to calculate optical properties for HgTe, but there is no norm conserving pseudopotential for Hg.could anyone help me in this? -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130418/20620d24/atta

[Pw_forum] pseudopotential for Hg

Dear unknown user First of all, please, always sign your posts with name and scientific affiliation. A look into the pslibrary? http://qe-forge.org/gf/project/pslibrary/ HTH Giuseppe On Thursday 18 April 2013 12:13:06 shiva mokhavat wrote: > dear all > I am trying to calculate optical properties

[Pw_forum] pseudopotential

Thank you all for your help. On Tue, Oct 16, 2012 at 4:59 PM, Stefano Baroni wrote: > Here you can find one with semicore states in the valence, from Prof Dal > Corso's "pslibrary": > http://theossrv1.epfl.ch/uploads/Main/Links/pbe.tgz > courtesy of Prof. Marzari's group in Lausanne > > For some

[Pw_forum] pseudopotential

Here you can find one with semicore states in the valence, from Prof Dal Corso's "pslibrary": http://theossrv1.epfl.ch/uploads/Main/Links/pbe.tgz courtesy of Prof. Marzari's group in Lausanne For some reasons, PPs form pslibrary have a hard time finding their way to the QE official web site. So

[Pw_forum] pseudopotential

On Oct 16, 2012, at 22:13 , Mohua Bhattacharya wrote: > I need an ultasoft pbe K pseudopotential. I was wondering > if somebody could direct me to where I can find it see point 2.2 of the FAQ (on the QE web site) P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via de

[Pw_forum] pseudopotential

Hello, I need an ultasoft pbe K pseudopotential. I was wondering if somebody could direct me to where I can find it. Thanks, Mohua -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121016/fecf08f7/attachment.html

[Pw_forum] Pseudopotential for Hafnium (Hf)

Dear Romeda, and everyone else, you should try out the ps_library from QE forge. Download it, and ready carefully the AAREADME. Thank Andrea Dal Corso in the process. Report on this list any result that looks odd. We compiled all the pseudos, and they can be found here: http://theossrv1.epfl.ch/

[Pw_forum] Pseudopotential for Hafnium (Hf)

On Mon, Sep 3, 2012 at 2:30 PM, Romeda Azeen wrote: > Dear PW Forum, > I have a question about of pseudopotential of Hafnium Metal. > I want to do some computation on HfV2 under USPP (Vanderbilt's scheme), but > I can't find any available USPP of Hafnium. > What should I do,will you give me some h

[Pw_forum] Pseudopotential for Hafnium (Hf)

Dear Nicola and also Andrea Dal Corso Thanks, your assistant was very helpful and offered very good advice. Best Regards, Romeda From: Nicola Marzari To: Romeda Azeen ; PWSCF Forum Sent: Monday, September 3, 2012 7:01 PM Subject: Re: [Pw_forum

[Pw_forum] Pseudopotential for Hafnium (Hf)

Dear PW Forum, I have a question about of pseudopotential of Hafnium Metal. I want to do some computation on HfV2 under USPP (Vanderbilt's scheme), but I can't find any available USPP of Hafnium. What should I do,will you give me some hints/assistant? Thanks in advance. -- Romeda Azeen Bhavnagar

[Pw_forum] Pseudopotential for Hafnium (Hf)

Dear PW Forum, I have a question about of pseudopotential of Hafnium Metal. I want to do some computation on HfV2 under USPP (Vanderbilt's scheme), but I can't find any available USPP of Hafnium. What should I do,will you give me some hints/assistant? Thanks in advance. -- Romeda Azeen Bhavnagar

[Pw_forum] pseudopotential for Sodium

May be you can generate the pp using ld1.x and test it by yourself. But it not very simple Y.-W. Fang 2012/8/28 Ananya Mondal > Including s and p semicore states in valence. > > On 8/27/12, Ananya mondal wrote: > > Dear quantum-espresso users, > > I'm looking for a PBE type Norm-conserving T

[Pw_forum] pseudopotential for Sodium

Hi Gironcoli & Fang, Thanks for your reply. I am facing some problem to generate the PP from the atomic code. here is my inputs. pseudotype=1 &input title='Na', zed=11.0, rel=1, config='[Ne] 3s1 3p0 3d-2', iswitch=3, dft='PBE' / &inputp pseudotype=1, file_pseudopw='Na.pbe-tm.UPF',

[Pw_forum] pseudopotential for Sodium

Dear Ananya. If I remember correctly, in the ps-library distribution there is a Na US pseudopotential with s and p semicore states you can modify the input to make it NC (the US generation is actually a 2-step process in which the NC version i

[Pw_forum] pseudopotential for Vdw

Hi Dear all In calculation of Van der waals interaction , Which kind of pseudopotential is better (GGA or LDA)? Bani Adam Faculty of Science Egypt

[Pw_forum] pseudopotential for Sodium

Including s and p semicore states in valence. On 8/27/12, Ananya mondal wrote: > Dear quantum-espresso users, > I'm looking for a PBE type Norm-conserving Troullier Martins > pseudopotential pseudopotential for Sodium. > Thanks > Ananya >

[Pw_forum] pseudopotential for Sodium

Dear quantum-espresso users, I'm looking for a PBE type Norm-conserving Troullier Martins pseudopotential pseudopotential for Sodium. Thanks Ananya -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120827/d6b3

[Pw_forum] pseudopotential

In my system london interaction played important role and I perform suggestion of Emine Kucukbenli (for input_dft="vdW-DF2" use a revised-PW86), next question is: Is necessary for london=.True.? and in ATOMIC_SPECIES , Which kind of pseudopotential better for revised-PW86?

[Pw_forum] pseudopotential

On Thu, Jul 26, 2012 at 2:12 PM, bf azi wrote: > In my system london interaction played important role and I perform > suggestion of Emine Kucukbenli (for input_dft="vdW-DF2" use a > revised-PW86), next question is: > Is necessary for london=.True.? no. not at all. london=.true. uses DFT-D which

[Pw_forum] pseudopotential

Can you describe more? I can not understand What to do for creating vdW pseudopotential? Thanks a lot

[Pw_forum] pseudopotential

Dear Bani Adam maybe it would be more useful if you clarify what is your request about pseudopotential and vdW. are you referring to the XC functional to be used ? then of course one should use a pseudo generated with that XC, or in case this is not available with an XC as close as po

[Pw_forum] pseudopotential

Dear all I have a question about pseudopotential in quantum espresso. Which pseudopotential better for describe "Van der Waals" bonding? Bani Adam Faculty of Science Egypt

[Pw_forum] pseudopotential

On Jul 25, 2012, at 18:32 , Emine Kucukbenli wrote: > for input_dft="vdW-DF2" use a revised-PW86 (the last commit on this > was some 5h ago so i would use w caution.) no need to be so cautious: today's commit was a correction to a comment > And follow the modifications to Modules/funct.f90 file

[Pw_forum] pseudopotential

Perhaps knowing the physics behind it, the OP assumed that vdW-relevant distinguishing factor between pseudopotentials is the XC functionals they are generated with. In that case the question would be legit and the answer I suppose would go like the following: Choose a flavor of vdW you want

[Pw_forum] pseudopotential

On Wed, Jul 25, 2012 at 5:00 PM, bf azi wrote: > Dear all > > I have a question about pseudopotential in quantum espresso. > Which pseudopotential better for describe "Van der Waals" bonding? please think about this for a little bit: - in what range (i.e. distance from the atom core) does a pseud

[Pw_forum] Pseudopotential for MoS2

Dear Pw users Can any body help me in getting the link to obtain pseudo potentials for MoS2 Both LDA and GGA Thanks Sohail King Khalid University Saudi Arabia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/

[Pw_forum] Pseudopotential for MoS2

On Thu, Jul 5, 2012 at 8:53 AM, Sohail Ahmad wrote: > > Dear Pw users > > Can any body help me in getting the link to obtain pseudo potentials for MoS2 > Both LDA and GGA ...and i want a pony for christmas. how about you start with the ones that are provided on the Q-E homepage? axel. > > Th

[Pw_forum] pseudopotential for silver

On Apr 1, 2012, at 20:04 , ?? ?? wrote: > I have a question about pseudopotential for silver your question is not related to the pseudopotential of silver, but to the meaning of energies in charged cells, if I understand correctly. Energies for charged cell should be handled with care a

[Pw_forum] pseudopotential for silver

Hi all! I am new to Pwscf and to this forum. I have a question about pseudopotential for silver: if I calculate the energy of pure silver atom and its cation in vacuum then they (energies) are ok. But if I optimize the structure Ag_surface (when Ag or its cation adsorped on a dielectric surface

[Pw_forum] pseudopotential (Hanghui Chen)

Le 01/12/11 09:38, pw_forum-request at pwscf.org a ?crit : > > Message: 2 > Date: Wed, 30 Nov 2011 23:40:19 -0500 > From: Hanghui Chen > Subject: [Pw_forum] pseudopotential > To: pw_forum at pwscf.org > Message-ID: > > Content-Type: text/plain; charset="

[Pw_forum] pseudopotential

To QE developers, I am now trying to simulate some XAS spectrum. In order to take into account the electron-hole interaction, I need to generate a pseudo potential which has a hole in the 1s state of O. I am wondering whether such a special psp of O is equivalent to a psp of F with reference

[Pw_forum] Pseudopotential for Terbium in upf file

Thank you ,I will revise the input file and try it again. Chengyang Li Department of Physics Western Michigan University - Original Message - > From: "Emine Kucukbenli" > To: "pw forum" > Sent: Thursday, September 8, 2011 3:06:14 PM > Subject: Re: [Pw_fo

[Pw_forum] Pseudopotential for Terbium in upf file

% > Does anyone know where is my fault? Thank you. Chengyang Li Department of > Physics Western Michigan Uniersity - Original Message > - >> From: "GAO Zhe" >> To: "PWSCF Forum" >> Sent: Wednesday, September 7, 201

[Pw_forum] Pseudopotential for Terbium in upf file

O Zhe" > To: "PWSCF Forum" > Sent: Wednesday, September 7, 2011 9:00:04 PM > Subject: Re: [Pw_forum] Pseudopotential for Terbium in upf file > You can try to generate Tb's UPF PP by ld1.x, or transfer from > CASTEP's PP file to UPF by usp2upf, which can be downl

[Pw_forum] Pseudopotential for Terbium in upf file

You can try to generate Tb's UPF PP by ld1.x, or transfer from CASTEP's PP file to UPF by usp2upf, which can be downloaded from http://www2.tcm.phy.cam.ac.uk/onetep/Main/Utilities. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-08 05:14:53,"Chengyang Li" wrote: >Dear Users > > >I'

[Pw_forum] Pseudopotential for Terbium in upf file

Dear Users I'm trying to find the pseudopotential for Terbium but it seems like there is no upf file about Terbium. Does any one can share the codes or give me some advice? Thank you. Chengyang Li Department of Physics Western Michigan Univerisity

[Pw_forum] pseudopotential

Dear all Now I am working on Hf . Pseudopotential is not mention in the Quantum Espresso data base.If you have any pseudopotential of Hf, Plase give me Sumal Chandra Department of physics University of Rajshahi -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] pseudopotential for Uranium

Hi I am trying to generate a pseudopotential for Uranium for use in my calculations for UFe2 compound. I have tried converting the fhi PPs available from the ABINIT web site, as well as generating the TM PP based on the publication by Crocombette etal, Phys. Rev. B, 64, 104107, 2001, and also

[Pw_forum] pseudopotential generation warning: wfc 5 2 not converged

Dear Giannozzi, Thank you very much. Actually, this warning not only show up at the beginning, also after the pseudo potential generated. " --- End of pseudopotential generation --- warning: wfc 5 2 not converged warning: wfc 5 1 not converged warning: wfc

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