Re: [Pw_forum] Van der Waals interactions

I think the code can use both at the same time, but it doesn't seem to me a good idea to add VdW interactions twice: once with non-local functionals, once with semi-empiric corrections Paolo On Fri, Oct 27, 2017 at 10:12 PM, Saif Ullah wrote: > As per my limited

Re: [Pw_forum] Van der Waals interactions

As per my limited knowledge, only one option can be used. vdW-df is non-local, so it does not need C6 etc. On Fri, Oct 27, 2017 at 6:10 PM, Eleftheria Gkogkosi wrote: > Hello, > > Is it acceptable to set input_dft='vdw-DF' and then also use > vdw_corr='DFT-D' in order to

[Pw_forum] Van der Waals interactions

Hello, Is it acceptable to set input_dft='vdw-DF' and then also use vdw_corr='DFT-D' in order to adjust london_c6(1) parameters? Or does one have to choose between a) non local functions (e.g. vdw-DF) and b) london correction to the, say, PBE functionals? -- Eleftheria Gkogkosi Applied

[Pw_forum] Query

Dear Quantum Espresso experts, I would like to simulate a hetero-structure of a metallic and an insulating material,to obtain the band structure using QE,what should be the value of occupations? Will it be fixed or smearing.Remember the structure is a metal semiconductor interface. Thanks and

Re: [Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

Thank you! I did a make clean before I received this, and remade, and now it is working. Ron --- Ronald Cohen Extreme Materials Initiative Geophysical Laboratory Carnegie Institution 5251 Broad Branch Rd., N.W. Washington, D.C. 20015 rco...@carnegiescience.edu

Re: [Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

Please delete Modules/xc_vdW_DF.o and PW/src/stres_nonloc_dft.o, recompile with -D__SPIN_BALANCED Paolo On Fri, Oct 27, 2017 at 1:34 PM, Ronald Cohen wrote: > I still get: > %%% > %%% >

Re: [Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

I still get: %% Error in routine stres_vdW_DF (1): vdW stress not implemented for nspin > 1 %% stopping ... Performing

[Pw_forum] Contracting cell volume for supercell in vc-relax

Hi Friends,​I am trying to optimize a supercell using vc-relax. In a first step, I used the space group to optimize one unit cell which gives a reasonable cell volume. Later, when I tried using same unit cell to optimize a supercell using ibrav = 14, unit cell volume keeps on shrinking and

Re: [Pw_forum] projwfc.x crashes for large cases

The error you have might be due to insufficient memory, but projwfc.x does not (or should not) require more memory than the corresponding scf calculation. Please provide your scf input (if it doesn't take a week to run) Paolo On Thu, Oct 26, 2017 at 2:14 PM, Martin Gmitra

Re: [Pw_forum] gipaw cannot be compiled in QE 6.2

Respected Sir/ Madam, I have made scf files and other input files of GaAs of Wurtzite Structure which are attached here. Kindly check these files because pw.x commands run smoothly but when I run ph.x command it does not executes...it shows runtime errors. I also want to ask that whether is it

Re: [Pw_forum] S matrix not positive definite

can you send your input file On Fri, Oct 27, 2017 at 3:33 PM, Krishnendu Mukherjee < krishnendu.mukherjee...@gmail.com> wrote: > > Respected members, > > My first QE simulation failed with the following output file (please see > attached). > > Please guide me , > > Thanking you, > Sincerely, >

[Pw_forum] S matrix not positive definite

Respected members, My first QE simulation failed with the following output file (please see attached). Please guide me , Thanking you, Sincerely, Krishnendu -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. test.out Description: Binary data

Re: [Pw_forum] gipaw cannot be compiled in QE 6.2

Dear all, please modify the file install/plugins_list as follows: GIPAW=qe-gipaw-6.2 GIPAW_URL=http://qe-forge.org/gf/download/frsrelease/245/1119/qe-gipaw-6.2.tar.gz Best, Davide On 10/25/2017 09:56 AM, José Carlos Conesa wrote: > Hi, > > I installed this recent version of QE

Re: [Pw_forum] Can I visualize the spin?

Dear Lorenzo, What about noncollinear magnetization? What do 'r, theta, phi [deg]' mean? Where in the literature can I read about these parameters? 26.10.2017, 18:24, "Lorenzo Paulatto" : > With pp.x you can plot charge density of spin up and spin down > separately, you can

[Pw_forum] Checking of error

Respected Sir/ Madam, I have made scf files and other input files of GaAs of Wurtzite Structure which are attached here. Kindly check these files because pw.x commands run smoothly but when I run ph.x command it does not executes...it shows runtime errors. I also want to ask that whether is it