Re: [QE-users] Magnetic Susceptibility from NMR.out (hamed asadi)

terói/RJ - Brazil/ ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Robert Molt Jr. r.molt.chemi

Re: [QE-users] Which pressure should I report on my work???

should never use the “properties” other than lattice constants from a vc-relax for the aforementioned reason? In my head, these are seemingly independent issues in how the calculations are working? Dr. Robert Molt Jr. Indiana University Purdue University > On Sep 20, 2020, at 6:03 AM, Lore

Re: [QE-users] Schrödinger & Kohn: A Stack Exchange for the modeling of molecules and materials

sts.quantum-espresso.org/mailman/listinfo/users -- Dr. Robert Molt Jr. r.molt.chemical.phys...@gmail.com ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] differently complied QE

quantum-espresso.org/mailman/listinfo/users -- Dr. Robert Molt Jr. r.molt.chemical.phys...@gmail.com ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Security Problem for Quantum Espresso Mailing List

rd for any reason. It is important to not allow one compromised account (say, email) lead to further compromises. I please ask that this be remedied. -- Dr. Robert Molt Jr. r.molt.chemical.phys...@gmail.com IUPUI ___ users mailing list users@lis

Re: [QE-users] Local charge

@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Robert Molt Jr. r.molt.chemical.phys...@gmail.com ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [Pw_forum] Namelist Error

0.0 O 0.0 0.5 0.0 O 0.0 0.0 0.5 K_POINTS automatic 3 3 3 0 0 0 On 8/12/17 3:51 PM, Isaiah Moses wrote: Hi Robert, You need &cell only for *'vc-relax' or 'vc-md. * You

[Pw_forum] Namelist Error

Good evening, I am encountering an error I know not how to resolve as a namelist error (Error in routine read_namelists (19):). I do not believe I lack any commas as needed, but clearly I do not appreciate my syntax error. &CONTROL calculation = "relax" outdir='/p/work1/workspace/m

Re: [Pw_forum] "Centering" Requirement of ESM

aist.go.jp <mailto:minoru.ot...@aist.go.jp> - On Jul 29, 2017, at 5:15, Lorenzo Paulatto wrote: It does not matter, it is only need to be roughly centered -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On 28 Jul 2017 9:36 p.m., "Dr. Robert Molt Jr

Re: [Pw_forum] Lattice Constant of ESM Slab

;>>> side of it. Let us say the unit cells are simple cubic, such that the >>>> height is "a". For a 10 Angstrom vacuum, I assume L/2=10, pursuant to >>>> the diagram on >>>> (http://sugino.issp.u-tokyo.ac.jp/esm/index.php?SIESTA%2BESM%20Manual). >>

[Pw_forum] "Centering" Requirement of ESM

Good evening, I am confused by the "centering" requirements of ESM. It is stated that: Requires cell with a_3 lattice vector along z, normal to the xy plane, with the slab centered around z=0. Also requires symmetry checking to be disabled along z, either by settingnosym

[Pw_forum] Lattice Constant of ESM Slab

strom vacuum, I assume L/2=10, pursuant to the diagram on (http://sugino.issp.u-tokyo.ac.jp/esm/index.php?SIESTA%2BESM%20Manual). If I do assume_isolated=esm esm_bc=bc1 Is the lattice constant for this situation defined as celldm(1)= L/2 + 4a + L/2 ? Dr. Robert Molt Indiana University Pe

Re: [Pw_forum] How to create Vacuum

Can the input manual's description of esm_bc be discussed further? Can a reference be given to exactly how these terms are defined? On 7/24/17 10:36 AM, Eduardo Menendez wrote: I think the answer to how to create vacuum is in the example ESM_example. Let me present a related question. How muc

[Pw_forum] Documentation on Pseudopotentials

Good evening, I was hoping to be given a reference to understand the differences in the QE pseudopotential names; I do not understand how to correlate differences in the names with different papers from which they originate. For example, on the page http://www.quantum-espresso.org/pseudo-sea

[Pw_forum] Use of mixing_beta

ow akin to DIIS histories, in some way, to be selective in the previous cycle's estimate? Thank you for your time, Dr. Robert Molt Indiana-University Perdue University ENSCO ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Proper Symmetry Representation

s in the unit cell. Does this mean the total number of atoms, i.e., 18+56 for SiO2 if I have selected ibrav=2, or does the code expect the primitive cell atom number since that's the Espresso default? Thank you for your time, Dr. Robert Molt Indiana-University Perdue University ENSCO ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Dead Link on Webpage Concerning Parallel Performance

Good evening, On the FAQ for parallel execution, there is a reference to section 3 of the User Guide. This link seems to be dead, as it redirects elsewhere (which does not seem to be the User Guide). The top of the page also states "Page Not Found." ___