Re: [Pw_forum] rVV10 vdW functionals

sla: Slater LDA exchange pw: PerdewWang LDA correlation rpw86: rPW86 exchange pbc: PBE correlation vv10: VV10 nonlocal correlation so GGA correlation is included by "pbc". Cheers, Jess Wellendorff On 10/17/2017 03:11 PM, Azadi, Sam wrote: Dear QE community, According to pag

Re: [Pw_forum] Supercell for fcc lattice (ibrav=2)

This would be a very easy task if you used Virtual NanoLab for manipulating atomistic structures and setting up your QE input files: http://docs.quantumwise.com/tutorials/espresso.html Regards, Jess Wellendorff, PhD On 07/25/2017 09:18 AM, Uttam Paliwal wrote: Hi How to construct and imply

Re: [Pw_forum] Precision of QE Output

(1/3, 1/3, 0) should be specified as 0. 0. 0.0 30 and not just 0.33 0.33 0.0 30 which in the QE output (which VNL reads) would end up something like 0.33 0.33 0.00 which is clearly not exactly the K-point. BR, Jess -- Jess Wellendorff Scientific

Re: [Pw_forum] supercell and vacuum

Dear Lorenzo. If this is indeed a problem related to Virtual NanoLab, I will be happy to try to help you out. Could you give more details on what you did in VNL? And preferably also attach the generated PWscf input file. -- Jess Wellendorff Scientific Specialist QuantumWise A/S Fruebjergvej

Re: [Pw_forum] mixed supercells

ng list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Jess Wellendorff Scientific Specialist QuantumWise A/S Fruebjergvej 3 Postbox 4 DK-2100 Copenhagen Denmark web: www.quantumwise.com email: jess.wellendo...@quantumwise.com -- ___ Pw

Re: [Pw_forum] Interface and Vacuum

1 1 1 CELL_PARAMETERS {alat} 1.d0 0.d0 0.d0 0.d0 -0.471404520791d0 0.d0 0.d0 0.d0 1.618839606572d0 _______ Pw_forum mailing list Pw_fo

Re: [Pw_forum] nscf run and dos.x - reg

pe you guys can help, Thanks in advance for you time! - Athul Muralidhar, Student,SRM University ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Jess Wellendorff Scientific Specialist Quantum

Re: [Pw_forum] Binding Energy for H2O with PAW

Dear Felix. Is "binding energy" the same as (negative) "atomization energy" in this context? Should be quite possible with PAWs. Regards, Jess On 02/26/2016 02:31 PM, Felix Brockherde wrote: Dear all, We would like to calculate the binding energy for non-equilibrium H2O geometries with PAW

Re: [Pw_forum] Amorphous Solid

Link to a more recent version of the QuantumWise tutorial: http://docs.quantumwise.com/tutorials/amorphous_structures.html -- Jess Wellendorff Scientific Specialist QuantumWise A/S Fruebjergvej 3 Postbox 4 DK-2100 Copenhagen Denmark web: www.quantumwise.com email: jess.wellendo

Re: [Pw_forum] Bandstructure calculation in QE

00 K_POINTS [automatic] 4 4 4 1 1 1 Your help will be highly appreciated. Thanks & Regards N Pandya ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Jess Wellendorff Scientific Specialist QuantumWise A/S

Re: [Pw_forum] Stacking AB Bilayer

Height Energy (LMPHE) Phd Student Faculty of Science Rabat Morocco ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Jess Wellendorff Scientific Specialist QuantumWise A/S Fruebjergvej 3 Postbox 4 DK-2100 Copenhagen