Quantum Espresso » Cell relaxation; Cell relaxation &control calculation = 'vc-relax' prefix = 'silicon' outdir = './tmp/' pseudodir = './' etotconvthr = 1e-5 forcconvthr = 1e-4 / &system ibrav=2, celldm(1) =14, nat=2, ntyp=1, ecutwfc=30 / &electrons convthr=1e-7 mixingbeta = 0.6 / &ions / &cell celldofree='ibrav' / ATOMICSPECIES Si. Material used during the Quantum Espresso Developer's meeting of 7th and 8th January 2019 in Trieste 0 1 0 0 Updated Jan 19, 2019. SternheimerGW many-body perturbation theory without empty states physics first-principles computational-physics solid-state-physics many-body-perturbation-theory linear-response. In this video I show you guys how to run Quantum ESPRESSO (QE) on Windows specifically, Windows 10 and Intel i7 in parallel configuration.Relevant links used.
- Quantum Espresso Pseudopotentials
- Quantum Espresso Manual
- Quantum Espresso Tutorial
- Quantum Espresso Manual
- Quantum Espresso Parallelization
Periodic DFT method is the de facto industry and academic standard for modeling bulk, surface, and interface properties of materials. It enables predictive studies of many properties including:
Quantum ESPRESSO (QE) & phonopy calculation¶. Quantum ESPRESSO package itself has a set of the phonon calculation system. But the document here explains how to calculate phonons using phonopy, i.e., using the finite displacement and supercell approach. Cell relaxation &control calculation = 'vc-relax' prefix = 'silicon' outdir = './tmp/' pseudodir = './' etotconvthr = 1e-5 forcconvthr = 1e-4 / &system ibrav=2, celldm(1) =14, nat=2, ntyp=1, ecutwfc=30 / &electrons convthr=1e-7 mixingbeta = 0.6 / &ions / &cell celldofree='ibrav' / ATOMICSPECIES Si 28.0855 Si.pz-vbc.UPF ATOMICPOSITIONS (alat) Si 0.00 0.00 0.00 0 0 0 Si 0.25 0.25 0.25.
Mechanical properties
- Elastic moduli
- Hardness
- Stability
Dielectric properties
- Permittivity
- Optical adsorption and photoluminescence
- Band gap engineering
Dynamic properties
- Phonons
- IR and Raman spectra
- Thermodynamics
- Ionic mobility
Phase diagrams and phase transformations
- Temperature and pressure dependence
- Composition dependence
Electric and thermal conductivity
- Band structure and effective mass theory
Magnetic properties
- Spin ordering
- Magnetic susceptibility
Chemical properties
- Stoichiometry
- Catalytic activity
- Selectivity
- Stability
- Poisoning
- Electrochemistry
Citations and Acknowledgements
Quantum Espresso Pseudopotentials
- P. Giannozzi et al., 'QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,' J. Phys.: Condens. Matter, 2009, 21(39), 395502
- P. Giannozzi et al., 'Advanced capabilities for materials modelling with Quantum ESPRESSO,' J. Phys.: Condens. Matter, 2017, 29(46), 465901
- Schrödinger Release 2021-1: Quantum ESPRESSO GUI, Schrödinger, LLC, New York, NY, 2021.
- 1Suggested
- 2OBSOLETE
Suggested
Standard Proteus nodes
- intel/composerxe/2015.1.133
- proteus-openmpi/intel/2015/1.8.1-mlnx-ofed
Quantum Espresso Manual
New Proteus (Intel Sky Lake) nodes
- intel/composerxe/2019u1
- proteus-openmpi/intel/2019/3.1.4
Compilation Options
- -O3 -xHost
- use MKL; see Compiling for Intel with Intel Composer XE, MKL, and Intel MPI#MKL Link Line Advisor
- if the authors of the code you are compiling have set up the makefiles or build scripts properly, you should not have to set the MKL-related options
Running
- Use fixed16 or fixed40 PEs
Compiled using Intel Compilers. See Compiling for Intel with Intel Composer XE, MKL, and Intel MPI.
Environment
Modules needed:
Environment variables:
Download
Quantum Espresso Tutorial
Individually from http://www.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18
Configure
Check the file Configure.out to see that all the appropriate libraries were picked up:
Modify make.sys
Build
Quantum Espresso Manual
Running
Since this uses Intel MPI, the intelmpi parallel environment (PE) must be requested in the job script, e.g.
Quantum Espresso Parallelization