Re: [Pw_forum] HSE functional problem

cell thou and with the same parameters? does it work or not? > > > > > [image: Université Paris-Sud] > *Federico IORI* > Marie Curie Fellow > Laboratoire de Physique des Solides > Bâtiment 510 - Rue André Rivière > 91400 Orsay > > > -- >

Re: [Pw_forum] HSE functional problem

> [image: Université Paris-Sud] > *Federico IORI* > Marie Curie Fellow > Laboratoire de Physique des Solides > Bâtiment 510 - Rue André Rivière > 91400 Orsay > > > -- > *De: *"paresh rout" <paresh.rou...@gmail.com> > *P

[Pw_forum] HSE functional problem

Dear QE users and developers, I was doing a scf calculations for a metal-organic frame work system by using hybrid HSE functional. The calculation get stopped and exit after doing the first scf step. I used norm-conserving PBE pseudopotential for the calculation. I tried with qe-5.4.0 and qe-6.0

[Pw_forum] Regarding reliability of GGA+SOC result

Dear all, I have a query regarding reliability of GGA+SOC result when one restart the calculation from the LDA+SOC potential. I use *pbe fully relativistic* pseudopotential for my calculations. But the SCF did not converge with PBE+SOC . Hence I choose input_dft="LDA" and did the calculation which

[Pw_forum] Poorman wannier approach

Dear all, Does any body know how to choose first_band and last_band limit for the poormanwannier approach in Hubbard U calculation ? Any help would be highly appreciated . Paresh Chandra Rout Research Scholar Indian Institute of Science education and Research Bhopal

[Pw_forum] Esm bc2 SCF Convergence issue

Dear all, I am facing scf convergence problem while doing a calculation on a slab interface by using esm_bc=bc2 .The scf does not converge after 100 iteration .I have given 14 angstrom vacuum in my slab. Here I am providing my input file details. Kindly correct me if something needs to be changed

Re: [Pw_forum] DFT+U

Ueff. > > Best, > > Matteo > > On Sat, Sep 26, 2015 at 8:58 AM, paresh rout <paresh.rou...@gmail.com> > wrote: > >> Dear all, >> I want to confirm DFT+U , DFT+Ueff and DFT+U+J method that quantum >> espresso uses . So far I understan

[Pw_forum] DFT+U

Dear all, I want to confirm DFT+U , DFT+Ueff and DFT+U+J method that quantum espresso uses . So far I understand 1- For simply DFT+U calculation I have to use lda_plus_u=.true. lda_plus_u_kind=0 Hubbard_U(i)=U value 2-For DFT+Ueff(where Ueff=U-J) lda_plus_u=.true.

Re: [Pw_forum] Smearing Problem

> sampling, > and see if you get the same number. > > nicola > > > On 01/07/2015 21:15, paresh rout wrote: > > Sorry sir in the previous plot the energy difference was not per atom. > > So here I am attaching the Corrected plot. My system contains 20

Re: [Pw_forum] Smearing Problem

Sorry sir in the previous plot the energy difference was not per atom. So here I am attaching the Corrected plot. My system contains 20 atom. On Wed, Jul 1, 2015 at 6:09 PM, paresh rout <paresh.rou...@gmail.com> wrote: > Thank you very much sir. That was a very helpful reply. Now I u

Re: [Pw_forum] Smearing Problem

rence between G and C as a function of > smearing, > for m-v smearing of 0.005, 0.010, 0.015, 0.020, 0.025, and with at least > 3 or > 4 k-point sampling. Use the discussion from > http://theossrv1.epfl.ch/Main/ElectronicTemperature > to understand what to do. > >

[Pw_forum] Smearing Problem

Dear all, I am dealing with a transition metal oxide compound (ABO3), Where I use cold smearing *m-v(0.02)* for geometry optimization and for total energy calculation I use *f-d (0.00184*) at the final optimized structure. I have calculated the total energy for various type of magnetic ordering

[Pw_forum] Regarding Constraint Magnetization

Dear all, I have done magnetic calculation of a compound having two transition metal on various magnetic spin order environment (like G-type,C-type,A-type,ferro etc) using GGA+U method. I have got C-type as my ground state for GGA+U method and G-type simply for GGA. Here U value alters my

[Pw_forum] SCF Convergence Problem

Dear QE Users and Developers, I am doing a 100 atomic interface calculation . When I relaxed the 100 atomic bulk with conv_thr=1.D-10 , the estimated scf accuracy remains constant like estimated scf accuracy < 0.0004 Ry until the maximum iterations reaches. I reduced my conv_thr

[Pw_forum] Failure during collective

Dear all, I am getting a strange error while performing scf calculation using two different Hubbard U values for my system. When I use U=3.5 eV job runs fine but for U=7.4 the job stops after some iterations(very close to convergence). I tried a lot to overcome this problem but unable to sort

[Pw_forum] Constrained magnetic calculation

strain energy looks way too large, your system is probably > still far from the target. > > > GS > > > On 03/04/2014 01:57 PM, paresh rout wrote: > > Respected Sclauzero sir, >Thanks for your reply. According to your suggestion, I varied my Lambda > val

[Pw_forum] Constrained magnetic calculation

on was how to fix the > proper LAMBDA value for any constrained system as the energy is increasing > with increase in lambda value.Please suggest me something regarding lambda. > > > > On Mon, Mar 3, 2014 at 5:54 PM, Lorenzo Paulatto < > lorenzo.paulatto at impmc.upmc.f

[Pw_forum] Constrained magnetic calculation

Paulatto < lorenzo.paulatto at impmc.upmc.fr> wrote: > On 03/03/2014 12:39 PM, paresh rout wrote: > > Dear all, > I am doing spin polarized calculations on a multiferroic > compound . In some cases I am doing constrained magnetic calculations to > get the Low-

[Pw_forum] Constrained magnetic calculation

Dear all, I am doing spin polarized calculations on a multiferroic compound . In some cases I am doing constrained magnetic calculations to get the Low-spin and High-spin state . For this I am using constrained_magnetization='atomic' starting_magnetization(1) = 5.0

[Pw_forum] RE : High spin & Low spin Magnetic calculation set up

u at cea.fr > Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ > > --- > -- > *De :* pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la > part > de pa

[Pw_forum] High spin & Low spin Magnetic calculation set up

Dear all, I am working on a magnetic compound I want to study its magnetic stability properties i.e whether this compound belongs to a High-Spin or a Low-Spin ground state .But I don't no how to set up a calculation for Low-spin as well as High-Spin magnetization.My compound is

[Pw_forum] Smearing difference

Dear all, I am working on a magnetic structure.After relaxing my structure when I did a scf calculation using smearing=mv , I got a magnetisation of 4.28 Bohr mag./cell.But when same scf I did by using smearing=fd , I got 4.08 Bohr mag./cell.So here my question is 1. Which value should I

[Pw_forum] Kpoints-generation

Thanks for your reply.But I want the input file structure for the generation of a grid set of k-points covering the entire Brillouin Zone using kpoints.x. On Fri, Oct 25, 2013 at 2:04 PM, Giovanni Cantele < giovanni.cantele at spin.cnr.it> wrote: > > On Oct 25, 2013, at 9:10 AM,

[Pw_forum] Kpoints-generation

Dear all, I want to generate K-point grid for band structure calculation by using kpoints.x in espresso. But I do not know what will be its in put file and its required parameters.Any help will be highly appreciated. Best regards Paresh Chandra Rout IISER BHOPAL -- next

[Pw_forum] High-spin and Low-spin configuration

Dear all, I am carrying out a magnetic calculation on Bi2FeCrO6 which has been shown to have ferrimagnetic ground state involving the high-spin configuration on Iron.If I want to look at the difference in energy in high-spin and low-spin configuration how can I target these two ground

[Pw_forum] (no subject)

Dear all I am doing structural optimization of some compound.But here how to choose smearing and the degauss value for this case is lconfusing me .So can anybody please suggest me from where i can get about these ? Thank you paresh -- next part -- An HTML attachment