[Pw_forum] Where can I find notes on new espresso versions?

Dear all, I would like to know what is improved or changed with the most recent update. Where would I be able to get this information? Sincerely, Dae Kwang Jun ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] supercell and vacuum

g/mailman/listinfo/pw_forum > > Dear Lorenzo It is possible that you are using fractional coordinates. Try checking the settings and the units. Sincerely, Dae Kwang Jun ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Band Despression

Dear Santosh, I think the problem is in your nscf calculation. I think that you used the wrong number of weights in k_points or the wrong setting of k_points{setting}. Sincerely, Dae Kwang Jun On Wednesday, 31 August 2016, Santosh Chiniwar <santosh.ch...@gmail.com> wrote: > > >

Re: [Pw_forum] When to use dipole correction?

Dear Anand, Thank you for your reply. Sincerely, Dae Kwang Jun On Sun, Aug 14, 2016 at 9:12 PM, Anand Chandra <anand...@gmail.com> wrote: > Hi Dae, > > To my knowledge, you are correct. If the electrostatic potential of the > vacuum region is flat then the dipole correc

[Pw_forum] When to use dipole correction?

Sincerely, Dae Kwang Jun ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] [Reg] Supercell relaxation is stopping without giving any error for larger super-cell on cluster.

Dear Mahabul, It is possible that your computer lacks memory or processing power. Try repeating the calculation in a better computer or reduce the ecutwfc, ecutrho, or k points. Sincerely, Dae Kwang Jun On Thursday, 4 August 2016, Md Mahabul Islam <mhblsl...@gmail.com> wrote: >

[Pw_forum] Problems calculating barriers of metal-metal interfaces

Dear all, I am trying to obtain the "Schottky barrier heights" (or their equivalent) of metal-metal interfaces using the potential line up method. From my knowledge, the "Schottky barrier" should be nearly 0 eV for all metals. However, so far I am obtaining values higher than 0.2 eV. In other

Re: [Pw_forum] Subject: Relaxing a 2x2x2 supercell ...while reading input file getting "wrong number of columns in Atomic positions error" for silver atom created from Xcrysden

It is possible that the number of atoms and nat do not match. On Thursday, 21 July 2016, Phanikumar Pentyala wrote: > There are *TWO* possible mistakes for this problem > > 1. In *ATOMIC_SPECIES* section may you forgot mentioning of one of element > > 2. Number of atomic

[Pw_forum] Problem with restarting a vc-relax calculation

machine for the first calculation and restart. Increasing the electron_maxstep = 200 allowed for the calculation to complete the calculation without the need for a restart and also without any errors. Sincerely, Dae Kwang Jun ___ Pw_forum mailing list

[Pw_forum] Error in routine read_rho_xml

direction. I used 6 layers of ZnO and 6 layers of AlN. I am trying to calculate their band offsets. I would like to know how to solve this problem. Also, I would like to know any general advice regarding the input. Thank you in advance. Sincerely, Dae Kwang Jun

Re: [Pw_forum] Band structure calculations of a vc-relax run

Dear all, I made a mistake in my input. I put crystal_sg in K_POINTS! i.e. K_POINTS {crystal_sg}. On Tue, Jul 12, 2016 at 4:20 PM, Dae Kwang Jun <jdaekw...@gmail.com> wrote: > Dear all, > > Is it possible to get the bandstructures with only the output of vc-relax > r

[Pw_forum] Band structure calculations of a vc-relax run

Kwang Jun ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] system parameter problem

Dear Pranay Biswas, A quick look at wikipedia shows that the Fm3m is a face centered space group. https://en.wikipedia.org/wiki/Cubic_crystal_system Hence it would be ibrav =2 as shown in the pw.x input documentation. http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html On Tue,

Re: [Pw_forum] crystal_sg in QE input reg

Dear Muthu V, This is what I understand, it may not be correct. I hope that anyone that notices a mistake corrects it. *Wyckoff positions* You will find that most of the crystals are in Wyckoff positions. You can find the structure of crystals in websites such as

Re: [Pw_forum] Band Offsets too large

Dear Mostafa Youssef, Thank you. I get values that are much closer to literature. Dae Kwang Jun On Thursday, 30 June 2016, Mostafa Youssef <myous...@mit.edu> wrote: > Dear Dae Kwang Jun > > Equation (1) that you wrote is the correct one. > > And you are right bulk V

Re: [Pw_forum] Band Offsets too large

interface and that their values are positive. Could you elaborate? Sincerely, Dae Kwang Jun On Thu, Jun 30, 2016 at 6:56 PM, Mostafa Youssef <myous...@mit.edu> wrote: > Dear Dae Kwang Jun > > > In addition for each bulk calculation one needs to calculate the bulk > average electros

Re: [Pw_forum] Band Offsets too large

energy of that compound (the one with higher average electrostatic potential). I then substracted from this value the energy of the valence maximum of the other compound. And I get the (wrong) high value. Sorry for the long email. Please let me know your thoughts. Sincerely, Dae Kwang Jun

[Pw_forum] Band Offsets too large

to find the potential line up, and I used pw.x bands.x plotband.x to find the valence band maxima. Most literature agrees that the VBO should be around 0.44 eV to 0.50 eV. However, I am getting 2.49 eV, which is too large. What could be causing this? Sincerely, Dae Kwang Jun Here is one of the input

Re: [Pw_forum] There are lines where there shouldn't be in bandstructure diagrams

I have managed to get rid of the lines by using no_overlap = .true. in the bands.x input. On Thu, Jun 23, 2016 at 4:53 PM, Dae Kwang Jun <jdaekw...@gmail.com> wrote: > Dear all, > > I need your help. I am able to calculate the band structure of a bulk > material. However, I

[Pw_forum] There are lines where there shouldn't be in bandstructure diagrams

in this website: https://www.tcd.ie/Physics/people/Charles.Patterson/research_projects/zinc_cobolt_oxide.php What am I doing wrong? Sincerely, Dae Kwang Jun ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Does exx_fraction override input pseudopotentials?

calculations with this method and specify a k point path. On Thursday, June 16, 2016, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > No, it's not (as you may verify by yourself with a simple test) > > Paolo > > On Thu, Jun 16, 2016 at 5:10 AM, Dae Kwang Jun <jdaekw...

[Pw_forum] Does exx_fraction override input pseudopotentials?

Dear all, I want to do a calculation using PBE0 as the functional. My question is whether using a pbe pesudopotential and setting exx_fraction = 0.25 will be equivalent (or at least similar) to using input_DFT = 'pbe0'. Sincerely, Dae Kwang Jun

Re: [Pw_forum] Dipole correction in superlattice with no vacuum

Dear Professor Gironcoli, Thank you for your time. Sincerely, Dae Kwang Jun On Mon, Jun 6, 2016 at 7:51 PM, stefano de gironcoli <degir...@sissa.it> wrote: > if a dipole layer develops at the interface (likely to occur when you put > together atoms with different charges

Re: [Pw_forum] CPO-27-Zn scf not converge

can use the coordinates of the .xyz file as input. This way, you avoid using space_group and crystal_sg. Dae Kwang Jun On Mon, Jun 6, 2016 at 7:24 PM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > You need: > - the space group number > - the cell parameters (for the rhomb

Re: [Pw_forum] Dipole correction in superlattice with no vacuum

this? Most references that I have found show how defects and strain influence the band offset but do not explain why. Thank you in advance, Dae Kwang Jun On Sun, Jun 5, 2016 at 5:21 PM, Stefano de Gironcoli <degir...@sissa.it> wrote: > ... However in the case of band lineup between het

[Pw_forum] Dipole correction in superlattice with no vacuum

Dear all, I am trying to find the band offset between a polar metal oxide and a metal. Is it possible to make a dipole correction without any vacuum in the superlattice or supercell? Sincerely, Dae Kwang Jun ___ Pw_forum mailing list Pw_forum

[Pw_forum] cppp.x post processing

that the option is not available in cppp.x. However, there is the option of writev (under namelist WANNIER) which states that the electrostatic potential can be reconstructed. How can I obtain the workfunction or average electrostatic potential with writev? Sincerely, Dae Kwang Jun

Re: [Pw_forum] Wrong Symmetry

Dear Manu Hedge, I think that you are using Wyckoff positions. If you are using Wyckoff positions, I think you should use the space_group and change the crystal option in ATOMIC_POSITIONS to crystal_sg. Sincerely, Dae Kwang Jun On Tue, May 31, 2016 at 10:41 AM, Manu Hegde <mhe...@uwaterloo

Re: [Pw_forum] Calculation stops with no error message

messages.I tried the calculation in two different clusters. The compilers are different, however. One cluster uses Intel and another uses PGI. Sincerely, Dae Kwang Jun On Wed, May 25, 2016 at 4:26 PM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > Is it reproducible on other ma

[Pw_forum] Calculation stops with no error message

on the 001 direction. I tried different directions and different superlattices with similar conditions, but the calculations keep stopping with no error message. What can I do to? What am I doing wrong? Sincerely, Dae Kwang Jun ___ Pw_forum mailing list

[Pw_forum] Post Processing for other ab initio programs

from Quantum Espresso? If not, is there software that converts output from other ab initio programs into Quantum Espresso compatible output? Sincerely, Dae Kwang Jun ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Clarification on idir and awin in average.f90

, there are some that say that the units do not matter in previous posts. Sincerely, Dae Kwang Jun On Thu, May 19, 2016 at 2:36 PM, Dae Kwang Jun <jdaekw...@gmail.com> wrote: > Dear Giovanni Cantele, > > Thank you once again. Also, there seems to be a typo in the example for > workfuncti

Re: [Pw_forum] Clarification on idir and awin in average.f90

them here later. Sincerely, Dae Kwang Jun On Wed, May 18, 2016 at 4:54 PM, Dae Kwang Jun <jdaekw...@gmail.com> wrote: > Dear all, > > I would like to make sure whether I am using these parameters correctly. I > know that idir is the fixed index which defines the planes of th

[Pw_forum] Clarification on idir and awin in average.f90

the same logic in other lattices? Lastly, does awin refer to the area of the plane? Or does it refer to the thickness of the plane? Thank you in advance, Dae Kwang Jun ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] ATOMIC_POSISTIONS nonexistent when using space groups

Correction to 2) You MUST omit the angles On Thu, May 12, 2016 at 10:34 AM, Dae Kwang Jun <jdaekw...@gmail.com> wrote: > Dear Giovanni Cantele, > > You are right. Thank you very much. Also, for future reference: > > 1) You must specify the Wyckoff letter. I tried using al

Re: [Pw_forum] ATOMIC_POSISTIONS nonexistent when using space groups

before sending it for this error. I apologize. In my case, ATOMIC_SPECIES nonexistent was caused by a tab or space before the element. E.g. Zn 2b0.0caused the error Zn 2b0.0does not cause the error. Sincerely, Dae Kwang Jun