Re: [Pw_forum] Phonons with DFPT and DF2 functional

On Thu, 2014-11-06 at 13:32 -0800, Florian Altvater wrote: > just to clarify, do Grimme-D2 or the Tkatchenko-Scheffler correction > fall under the "vdW of any kind" category yes > or are they implemented in 5.1 for DFPT? no. Any new develoment in the self-consistent code that contributes an en

Re: [Pw_forum] TB09 metaGGA

Thank you, Paolo. I will keep working on this... Juanjo Juan J. Meléndez Associate Professor Department of Physics · University of Extremadura Avda. de Elvas, s/n 06006 Badajoz (Spain) Phone: +34 924 28 96 55 Fax: +34 924 28 96 51 Email: melen...@unex.es Web: http://materiales.unex.es/miembros/p

Re: [Pw_forum] Phonons with DFPT and DF2 functional

Thanks for the clarification! Florian Am 07.11.2014 um 00:05 schrieb Paolo Giannozzi: > On Thu, 2014-11-06 at 13:32 -0800, Florian Altvater wrote: > >> just to clarify, do Grimme-D2 or the Tkatchenko-Scheffler correction >> fall under the "vdW of any kind" category > yes > >> or are they implemen

Re: [Pw_forum] TB09 metaGGA

Actually I think I know why this happen: numerical noise in regions of low charge density, but I don't know how to fix it Paolo On Fri, 2014-11-07 at 09:50 +0100, Juanjo Meléndez wrote: > Thank you, Paolo. I will keep working on this... > > Juanjo > > > Juan J. Meléndez > Associate Professor

Re: [Pw_forum] IFCs and supercell

Dear Stefano, thanks a lot for your kind reply! One thing is still not clear for me. Could you please clarify it? Please see below. > the corresponding relevant real space vectors vectors are therefore > given by > r(i) = (n1-1)*at(i,1)+(n2-1)*at(i,2)+(n3-1)*at(i,3) + their periodic >

[Pw_forum] Reg: How to calculate mode dependent lambda values

Dear pw_forum, Presently i am working on a superconducting compounds. I can able to get the lambda and Tc values by using lambda.x executable. i want to calculate the mode dependent lambda values as shown in the Figure 6 of the following reference. http://scitation.aip.org/docserver/fulltext/ai

Re: [Pw_forum] band decomposed pdos,

> Thanks in advance, > > > > Kapildeb Dolui, > > Research Fellow, > > National University Singapore. > > > > ___ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > --

Re: [Pw_forum] band decomposed pdos,

Dolui, > Research Fellow, > National University Singapore. > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > -- Juli?n Ni?o -- next part -- An HTML attachment was scrubbed...

[Pw_forum] how to fix the occupations in DFT+U

Dear all, I am simulating compounds with rare earths within a collinear calculation. I tried to suggest some occupations of the f orbitals for the Tb atom, using the starting_ns_eigenvalue(m,ispin,I). Unfortunately also with a small value of electronic mixing and big values of U, the imposed occupa

Re: [Pw_forum] how to fix the occupations in DFT+U

Dear Simone I try to answer your questions below. On Fri, Nov 7, 2014 at 3:32 PM, simone marocchi wrote: > Dear all, I am simulating compounds with rare earths within a collinear > calculation. I tried to suggest some occupations of the f orbitals for the > Tb atom, using the starting_ns_eigenv

Re: [Pw_forum] IFCs and supercell

Dear Alexader you are right that the vector separating two atoms includes also the difference between their position inside the cell but they are uniquely defined by this difference (well defined when the two atoms are chosen) and a direct lattice vector R. this is the vector r(i) = (n1-1)

Re: [Pw_forum] band decomposed pdos,

gt; Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > -- Juli?n Ni?o -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] homo lumo calculations

Hi everyone i am a beginner of Q_Espresso. i need help of forum members. can any guide me how can i do HOMO and LUMO analysis of my system? what keywords need to be specified in PP.x post processing. need proper guidance Adnan doctoral student UFJF, Brazil _

Re: [Pw_forum] IFCs and supercell

On 11/07/2014 05:18 PM, stefano de gironcoli wrote: > One could/should actually compute what is the safe range needed > include all relevant points... this was not done but we just included > a "VERY VERY SAFE RANGE!" of +/-2*N that proved safe for all system > examined so far. I'll add o

[Pw_forum] bands.x

Hello All, I am using latest version if QE (5.1). Is the error regarding gamma point fixed.? I was just trying to plot the bands it was showing the same error. I have gone through the previous threads, I did what suggested by you guys. But still it is showing the error. Any suggestions?. Error in

Re: [Pw_forum] bands.x

You may want to try to set "gamma_only=.false." In your scf calculation. On Friday, November 7, 2014, Manu Hegde wrote: > Hello All, > > I am using latest version if QE (5.1). Is the error regarding gamma point > fixed.? I was just trying to plot the bands it was showing the same error. > I have

Re: [Pw_forum] bands.x

Sorry I made a mistake, you do not set this variable by hand, you should use kpoint 0 0 0 instead of using kpoint{gamma} On Friday, November 7, 2014, xiaochuan Ge wrote: > You may want to try to set "gamma_only=.false." In your scf calculation. > > On Friday, November 7, 2014, Manu Hegde > wrot

[Pw_forum] mistaken advice from ph.x

Dear QE developers, I ran a phonon calculation for bulk Si with q-point (0.15, 0.0, 0.0) and received this output: === ... End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 5.9691 .

Re: [Pw_forum] mistaken advice from ph.x

Did you try with the one as suggested in the web, that is iverbosity=1? I remember this is the right one. The wrong suggestion from the code may be because in pw.x you use verbosity="High", so the code writer copied from there and forgot to make a change. On Friday, November 7, 2014, David Strubbe

Re: [Pw_forum] homo lumo calculations

Dear afnan, What kind of analysis you would like to do? Calculate their energy? Dipole moment? Plot their shape? On Friday, November 7, 2014, Muhammad Adnan wrote: > Hi everyone > i am a beginner of Q_Espresso. i need help of forum members. > can any guide me how can i do HOMO and LUMO analysis

Re: [Pw_forum] homo lumo calculations

thanks for response. i would like to calculate shape and energy of HOMO LUMO Adnan UFJF. Brazil On Fri, Nov 7, 2014 at 5:24 PM, xiaochuan Ge wrote: > Dear afnan, > What kind of analysis you would like to do? Calculate their energy? Dipole > moment? Plot their shape? > > > On Friday, November 7,

Re: [Pw_forum] homo lumo calculations

If you know the number of bands in your system, say n, you simply set nbnd=n+1 in your pw.x calculation. In the output you should already see the energy you are looking for. Then you should refer to the documentation for the input of pp.x, http://www.quantum-espresso.org/wp-content/uploads/Doc/INPU

Re: [Pw_forum] homo lumo calculations

i got it. thank you very much for valuable help. Adnan UFJF, Brazil On Sat, Nov 8, 2014 at 12:36 AM, xiaochuan Ge wrote: > If you know the number of bands in your system, say n, you simply set > nbnd=n+1 in your pw.x calculation. In the output you should already see the > energy you are looking

Re: [Pw_forum] band decomposed pDOS

Of course it is possible. First perform the scf -> bands -> pdos calculation. In the second step you have to use crystal_b or tpiba_b for the K_POINTS. In the third step remember to write the projection information to a text file. I remember that there is one corresponding flag, but cannot reca

[Pw_forum] Regarding m-projected DOS

Respected QE users, I want to plot DOS of different 4d orbitals of Pd atom. I had run scf calculation with non orbit case. According to manual using projwfc.x provides following data in fildos. The format for the collinear, spin-unpolarized case and the non-collinear, spin-or

[Pw_forum] Asterisks in the output of the EXX scf calculation

Dear QE users, I found some asterisks in the output of the EXX scf calculation. Is this a problem? End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 835 PWs) bands (ev): ***-997.9124 -997.9064 -56.18