Quantum Espresso Input File Example

1 of Quantum-Espresso, the user should have already run verdi code setup to create the code's node and should load and pass this code when initializing the calculation node. Quantum ESPRESSO also runs on Mac OS X and MS-Windows machines (see section 2. Examine the output file and for example, we can see how convergence proceeds: 2) Band structure is produced by solving the KS equations for a collection of k-vector points that follow a path along the border of the BZ1. In Quantum Espresso you can enable the calculation of forces and stresses by setting tprnfor =. If the job was run using version 5. We need to set a few more things here. x that can be used to calculate the bulk modulus of a material. We will simply be able to point o. For the sake of this tutorial, let's say you went ahead and clicked on 'CIF' and opened the file Fe. When the Gaussian module is loaded in a job it will automatically set GAUSS_PDEF to the value of NSLOTS, this means that the default number of cores for Gaussian to use is the number of cores requested by the job. Quantum ESPRESSO can create a great deal of I/O (Input/Output) traffic during the calculations, which can have a severely detrimental effect on the overall service. This article discusses the LG Nanocell 75SM9970 (75SM9900) 8K TV, including its NanoBezel design, specs, LG 8K UpGrader, α9 Gen 2 8K processor, 8K upscaling system, main pros and cons, etc. How to run Quantum Espresso. Copy the previous file into a new file cp si. Here I collect some notes on how to use Quantum ESPRESSO version 5. Quantum ESPRESSO What is Quantum ESPRESSO Quantum ESPRESSO is an integrated suite of open-source computer codes for electronic-structure calculations and materials modelling at the nanoscale. If one wants to perform (harmonic) phonon calculations, one should write MODE = phonons in the &general entry of anphon. The actual input file in the examples is much longer. txt) or view presentation slides online. you can then perform parallel calculations. Free Download tutorial quantum espresso in United States. Quantum ESPRESSO executables and should follow them. 1 Running examples As a nal check that compilation was successful, you may want to run some or all of the examples (presently only one). I cannot give any warranty whatsoever these files are correct and fit your actual needs. Quantum ESPRESSO tutorial: Self-Consistent Calculations, Supercells, Structural Optimization What can I learn in this tutorial? 1. in file can be created with. The input file employing the experimental lattice constant could look like the following. general information on the material models at the electronic scale). 333333333333, 0. Image Source: Pixabay. plane wave cutoffs, convergence thresholds, etc. In addition, you will find many packages in the web site indicating that this is a portal site. If you don't have any of the pseudopotentials specified in the input, you can download all of them in a zip file here or from the Quantum-ESPRESSO pseudopotential webpage. in, you would set up a submit script like this: The script below (for testing, name it "espresso-test. So, apparently, nothing happens and that is because our code is not yet doing anything. How to run PWscf (pw. It fixes several bugs related to CIF. Preparing dataset¶. So, any validation function which takes Rydbergs will also return and =updated_val= which is the value converted to Rydbergs from eV so the user can specify inputs in eV. The Quantum ESPRESSO codes work on many di erent types of Unix machines, includ-ing parallel machines using both OpenMP and MPI (Message Passing Interface). Or (better): remove those variables from input, use environment variables ESPRESSO_PSEUDO and ESPRESSO_TMPDIR instead:. Download : charge density. Silicon – generalized. Si example from Quantum Espresso fails with Seg Fault. sh" and not "plumedpatch_qespresso_4. x (CarParrinello), share a common input structure and a common way of storing data for further postprocessing analysis and/or additional. x , and ld1. Bandstructure; Density of states. Create an input file and put it inside a folder name QE si. Marketers strive to personalize emails in the quest for relevance. It is based on density-functional theory, plane waves, and pseudo potentials. Winmostar tutorial Quantum ESPRESSO Basics V7. x codes The main Quantum Espresso [QE] codes, pw. Download Quantum Espresso here. Selected Input Files¶. Or (better): remove those variables from input, use environment variables ESPRESSO_PSEUDO and ESPRESSO_TMPDIR instead:. Setting up a configuration using QuantumATK; Exporting a Quantum ESPRESSO input file; Adapting the input file; Running the ground state calculation; Analyzing results; More Quantum ESPRESSO calculations; Silicon bandstructure and DOS using QuantumATK and Quantum ESPRESSO. outdir = 'temporary directory for large files' example: /scratch/"my_name"/espresso pseudo_dir = 'directory where pp-files are kept' example: "espresso_dir"/pseudo Check that these directories exist, have read/write permission and that pseudo dir contains the pseudopotential file Si. py to convert the dyn files from text to. This walkthrough will solve a linear programming problem, maximizing profit with constraints of land and crops; The problem and example input file is from the GAMS Quick Start Tutorial; Input file: example. To split the irreducible representations, use the input variables start_irr, last_irr. In problem 1, we will compare energy between allotropes of a transition metal and also evaluate stacking fault energy. 01 DeltaE is the energy stepping, between Emin and Emax. in according to the POSCAR format, which only requires the cell vectors and atomic positions, and run the KCM as:. JSON web tokens are a type of access tokens that are widely used in commercial applications. xml, Quantum Espresso *. It is based on density-functional theory, plane waves, and pseudopotentials. Introduction The input Data analysis Some examples Web-site introduction Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. /run_example This will create a subdirectory "results", containing the input and output files generated by the calculation. They are based on the JSON format and includes a token signature to ensure the integri. in for computing the electronic ground state of the system (Γ-point calculation) an input file nscf. The Chern number is calculated for three different spheres: The first two surrounding one Weyl point each, and the third containing both Weyl points. JSON web tokens are a type of access tokens that are widely used in commercial applications. /") at the beginning of the file name, so that the shell knows where the file to be executed is. Exporting a Quantum ESPRESSO input file¶ Right-click the Silicon (alpha) Stash item and choose Export. If you don't have any of the pseudopotentials specified in the input, you can download all of them in a zip file here or from the Quantum-ESPRESSO pseudopotential webpage. QuantumATK as GUI for Quantum ESPRESSO. x input example. Creating the input file ¶ Navigate to the directory containing those files, and copy "scf. in using pw. What are some useful softwares that can be used to generate Quantum Espresso input files? I find BURAI very helpful, to generate Quantum Espresso, input files. Interfaces to calculators¶ The interfaces for VASP, WIEN2k, Quantum ESPRESSO (QE), ABINIT, Elk, SIESTA, CRYSTAL, and TURBOMOLE are built in to the usual phonopy command. quantum-espresso. 23 Information in this document is provided in connection with Cray Inc. quantum espresso pseudopotentials A combined. 2 docs vol 1 essential topics, vol 2 special topics, vol 3 file formats GNU's gnupg no RSA/IDEA another PGP page and different version interoperability BAL's PGP Public Key Server alt. Quantum ESPRESSO. x) Other executables have a brief documentation in the header of the main *. These examples try to exercise all the programs and features of the PP package. For the sake of example, let us create a unit cell of fcc aluminium, and write it in the format of Quantum Espresso PWscf: atomsk --create fcc 4. To run Quantum Espresso, all you need is an input file and a pseudopotential and an input script. inp input file and prepare for writing the input file input_update ( ) [source] ¶ Run initialization functions, such that this can be called if variables in espresso are changes using set or directly. It is based on density-functional theory, plane waves, and pseudopotentials. The syntax is: setup_subsampling_nns. On Tamnun the path to an user directory is /u/username/ , where username has to be replaced by the login name that is used to connect on Tamnun. in , for the program anphon. Quantum-Espresso_10_8_14 1. Once you open the file, it will look as shown above. On Lattice and Parallel, we prefer you use whole nodes by specifying ppn=8 for Lattice and ppn=12 for Parallel, adjusting the number of nodes used to the appropriate level based on the parallelization characteristics of ORCA for your type of calculation. x (Plane Wave Self-Consistent Field) and cp. QuantumATK as GUI for Quantum ESPRESSO. html) and a few PDF documents;. The attached is the input file > that I that I created the supercell with –pwscf option of phonopy plus the > calculation settings I added. This is what the dos. Here we have two cut-off energies; one for the wave function (namely the KS orbital) and the other for the electron density n(r). Quantum Espresso Graphene Band Structure. The input file is for silicon; Create a folder and name it temp and put it inside the destination folder of quantum espresso; Open the input file and put your pseudo directory inside the double colum pseudo_dir = "" and also put your temp directory inside the double column of the. in for computing the electronic ground state of the system (Γ-point calculation) an input file nscf. [email protected] In some cases opening the file in 'a' or 'ab' mode (appending) is usefull, e. This is more consistent than using vxc. (check quantum espresso example model here) If you can not manage the script, please message here back. Quantum ESPRESSO (QE) is a program package for ab-initio molecular dynamics (MD) simulations and electronic structure calculations. PhCalculation (*args, **kwargs) [source] ¶ CalcJob implementation for the ph. 1 of Quantum-Espresso, the user should have already run verdi code setup to create the code's node and should load and pass this code when initializing the calculation node. Bandstructure; Density of states. This example illustrates how to use Quantum Espresso and postprocessing codes to make a contour plot in the [110] plane of the charge density for Si ; to plot the band structure of Si. If you are not familiar with the GUI, please have a look at the Introduction and GUI Overview tutorials. The Chern number is calculated for three different spheres: The first two surrounding one Weyl point each, and the third containing both Weyl points. Go to "Files" tab on the top toolbar. These output files may be the result of a relaxation, SCF, of BOMD, etc. The QE input file has now been generated by QuantumATK and is saved as "scf. LAMMPS interface is provided as an external tool by Abel Carreras. That is unfounded speculation. On the Main panel you can set the task type (with Geometry Optimization doing the same as the relax and vc_relax options in Quantum ESPRESSO). QuantumATK as GUI for Quantum ESPRESSO. Example of a yambo input file for GW calculation in a solid. It is possible to choose the same convention for the definition of the average eletrostatic potential, than Quantum Espresso, allowing verification of results for charged systems. calculations. in for computing the necessary amount of bands at Γ. 2 (DFT-D3 dispersion corrections are included for the molecular crystal prediction). quantum ESPRESSO tutorial (preliminary version: 2014. Examine the output file and for example, we can see how convergence proceeds: 2) Band structure is produced by solving the KS equations for a collection of k-vector points that follow a path along the border of the BZ1. Notice that we use PARATEC as our choice of mean-field code here but BerkeleyGW has also been interfaced with Quantum Espresso, ABINIT, Octupus, etc. use them in input scf file for band replacing k points by the. Therefore I strongly recommand to use the examples provide in the QE/test-suite/epw_* Those examples are automatically tested and should therefore always be working with the current version and a benchmark reference is provided. Quantum ESPRESSO mode is invoked with this option. [email protected] See Commonly-Used UGE Commands for a list of the most commonly used UGE commands. On Kogence, Quantum Espresso runs in a docker container. This chapter will teach you how to set up a Car-Parrinello (CP) calculation as implemented in the Quantum Espresso distribution. py is a script that sets up the Quantum ESPRESSO calculator and performs the geometry optimization with respect to energy. If you have no clue: PBE/PBEsol are standard GGA choices for molecules and solids respectively; and if you need LDA instead go with "PZ". Make input files of the form Al. So, apparently, nothing happens and that is because our code is not yet doing anything. The Chern number is calculated for three different spheres: The first two surrounding one Weyl point each, and the third containing both Weyl points. 0 (input=al. I have also the new file > format (xml) to add if you people would like to have it, and we can solve > all the problem with cell parameters and other details. Thank you very much for last reply. in, output=ni. Bandstructure; Density of states. Yes, we may be able to add I/O support for QE files to Ovito in the future. quantum espresso pdf In particular are provided as PDF files. As iron is a metal we will have to use the smearing option. I cannot give any warranty whatsoever these files are correct and fit your actual needs. 1 of Quantum Espresso (QE) is available. Input structure in Quantum Espresso pw. _create_input() can also be easily modified to generate Vampire input files for simulations other than Monte Carlo. You can alternatively specify an entry in your input file using the FILEPATH directive, but this is very much less convenient and is discouraged unless you have an absolute need to set it in the input file (hard to imagine why though). You can then select the resulting. Good morning all, Something that Quantum Espresso [pwscf] really bugs me is that it is annoyingly difficult program to generate a plot of the CBM or the VBM of a structure. fwio import atoms_to_encode from qeio import log_to_atoms from espresso import espresso def get_potential_energy(in_file='input. parse_raw_dos (dos_file, array_names, array_units) [source] ¶ This function takes as input the dos_file as a list of filelines along with information on how to give labels and units to the parsed data. x) in self-consistent mode for Silicon 2. Tale 1 gives examples and templates for XDM-dispersion-corrected calculations (single-point, geometry optimizations and frequencies) using postg. 2 “yambo -g n -p p”). Next: Contents Contents. Or (better): remove those variables from input, use environment variables ESPRESSO_PSEUDO and ESPRESSO_TMPDIR instead:. Note also that AiiDA is a tool to use other codes: if the following input is not clear to you, please refer to the Quantum Espresso Documentation. CIF, Quantum ESPRESSO input files, ORCA input files, etc. yambopy is the module to read/write input files, and read output files from yambo. general information on the material models at the electronic scale). VASPMO aims at visualizing wavefunctions (or molecular orbitals) from VASP calculations. 2 or earlier version, you should modify the input files for pw. MD simulations can therefore be used to study dynamical processes at the nanoscale and to calculate a broad range of properties, e. x the second one can be generated with dynmat. Hello Punit In you are input, in the control section, you are setting restart_mode variable to "restart", which assumes that you had run a first calculation and this new one should restart upon the previous results. org database and the aconvasp-online engine. Figure 2: (a), (b), and (c) show energy vs. in, output=ni. Download input files: relax input; phonon input. Quantum Espresso. A precompiled version of Quantum Espresso can be installed from Ubuntu repository by typing in Terminal (right click in any folder to invoke Terminal): sudo apt-get install quantum-espresso; Any calculation starts by self-consistent field calculations, i. Quantum ESPRESSO executables and should follow them. I am not familiar with the QE software myself and the data file formats it uses. in for computing the electronic ground state of the system (Γ-point calculation) an input file nscf. This chapter will teach you how to set up a Car-Parrinello (CP) calculation as implemented in the Quantum Espresso distribution. file--- geometry optimization and frequency calculation. For example, if you read. This example illustrates how to use Quantum Espresso and postprocessing codes to make a contour plot in the [110] plane of the charge density for Si ; to plot the band structure of Si. Sep 30, 2013. Then type qsub input_file. The structure of the parameter dictionary closely follows the structure of the PWscf input file. Note also that AiiDA is a tool to use other codes: if the following input is not clear to you, please refer to the Quantum ESPRESSO documentation. Bandstructure; Density of states. Given a set of bands and momentum matrix elements, the ECON -KG executable is. dat is computed between ESPRESSO wavefunctions, and those might be slightly different from SAPO wavefunctions. These examples try to exercise all the programs and features of the PP package. The calculation proceeds as follows (for the meaning of the cited input variables see the appropriate INPUT_* file). There are many examples and reference data for almost every piece of QUANTUM ESPRESSO, but you have to manually inspect the results. x calculation, which is at the base of the phonon code; and of course it is assumed that you already know how to use the QE code. UPF for Silicon. " Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. Quantum'Espresso'Tutorial' Hands&on(Session(#1(Firststeps&with&QE:&total&energy&and&relaxa6ons& SimonePiccinin CNR-Ins6tute(of(Materials((IOM),(Trieste((Italy). com 2016/11/01. Ask your system administrator for instructions. 253: Input files are those in the \texttt{results/} subdirectories, with names ending: 254: with \texttt{. This is not new to seasoned marketers, who have been using marketing automation platforms. Category Science & Technology; How to make Quantum-Espresso Input file (PWScf input file) - Duration:. x / CP / Quantum Espresso (version: svn) Input file for examples: are produced if you run the examples in the : files. Would you please send me an example file of pw. x Up: Charge density from scratch Previous: Contents Contents Compute the charge density with Quantum Espresso The computation of the charge density is done in two steps using Quantum Espresso. in: Emin=-10. And I could run the default example files which are given in Quantum Espresso (QE). This would be useful for example in constructing EAM potentials. Navigate to a suitable directory, choose Quantum ESPRESSO (*. The reference results were generated on a Linux PC with Intel compiler. Examples on how ESM is enabled and supported in Quantum ESPRESSO are offered in Ref. Therefore I strongly recommand to use the examples provide in the QE/test-suite/epw_* Those examples are automatically tested and should therefore always be working with the current version and a benchmark reference is provided. If you want to run them with Quantum ESPRESSO 4. The hard part is making sure the generated pseudo potential is soft and transferable. JSON web tokens are a type of access tokens that are widely used in commercial applications. ASE See the ASE documentation here for ASE modules. In problem 1, we will compare energy between allotropes of a transition metal and also evaluate stacking fault energy. How to start learning Quantum ESPRESSO ? tutorial on density functional theory using quantum espresso with input and output files included: nat=2 or 1 is written in the example files. The structure is defined by 'ibrav', 'nat', 'ntyp', 'ATOMIC_SPECIES', 'ATOMIC_POSITIONS', 'CELL_PARAMETERS'. (2) writes the desired quantity to file in a suitable format for various types of plotting and various plotting programs The input data of this program is read from standard input or from file and has the following format: NAMELIST &INPUTPP containing the variables for step (1), followed by NAMELIST &PLOT containing the variables for step (2) The two steps can be performed independently. Make sure that you have run setup_surf. in: Emin=-10. plot will contain all the information for the 22nd kpoint and 282nd band in this system. Zn2dopbd 8 This will create a new file: input_file. No license, express or implied, to any intellectual. Generate a data file for Quantum Espresso PWscf. It creates a new input file based on H2. We need to read the old configuration from the stored unit "50", so we need to change the restart mode from "from_scratch" to. cif files for some atoms/molecules. For further information on Quantum Espresso input variables, see our QE tutorial. Quantum ESPRESSO 4. The complete example (including input files) can be found on GitHub. x) in self-consistent mode for Silicon 2. Design a problem that you can’t solve today but could if you have access to a machine 5-10x more powerful than Hopper or Edison and could run across the whole machine. org Quantum ESPRESSO. Input File. See the command options and how to invoke each of them at Choice of force calculator. You will only need to do this once. txt in the quantum espresso documentation directory. 5 April 2017 version Beta 0. - single point scf calculation of silicon crystal - GNU+ mpich and Intel version tested, both serial and parallel version tested. Running Quantum-ESPRESSO on Mac OS X and MS-Windows is also pos-sible: see section 2, "Installation". UPF) and to the scratch directory. Practical example thermo_pw Running thermo_pw A typical command to run a thermo_pw calculation is: mpirun -n np thermo_pw. Input and Output The input file contains a Fortran card image named kgecpp. Edit input le si. Finally, it extracts the energy from the file out using grep and prints them to the terminal with echo. car file extension is also used for AtHome Assistant files, Biosym chemical modeler input files, NeoBook Cartoon image format files, CAR Archive compressed archive files, CardMaker card files, Carnivores Ice Age resource files, Design-Your-CD data files and Railroad Tycoon 3 car properties files. Quantum espresso user_guide_理学_高等教育_教育专区 1630人阅读|191次下载. How to deal with Ultrasoft pseudopotentials and with spin polarization ( Iron ). New release of Quantum Espresso with some new features and several bug-fixes. org The code understands the extension ‘pwi’ and prepare a simple input file for Quantum ESPRESSO (info by Mutlu Colakogullari) 3. Next the training structures need to be defined for input. input file not opened or empty” when run quantum. pbs bedtools. xyz file for the charge density. Warning: This file type may contain malicious code. For other packages please refer to their respective user documentation. electronic structure calculations and quantum-mechanical molecular dynamics from first-principles (https://www. Make a normal scf calculation. x to calculate the total energy and the band structure of four simple systems: Si, Al, Cu, Ni. traj file, then submit the optimization script using:. 1 The CAMPOS project (which includes Dacapo) states that all code is GPL. CIF files can be converted to using the PW/tools/pw2cif. When the ph. You do not have permission to edit this page, for the following reason:. calculations. In problem 1, we will compare energy between allotropes of a transition metal and also evaluate stacking fault energy. 3 用户手册_自然科学_专业资料。Quantum ESPRESSO官方于2011年04月01日推出了新版本(4. Although most of the original QE keywords can be defined independently in each of the subsystem input files, some need to be consistent and explicitly specified for all the subsystems. 3) To run a single example, go to the corresponding directory (for instance, "example/example01") and execute:. xml, Quantum Espresso *. Communication with calculators over sockets¶. Since this procedure is a little tiresome, we provide a subsidiary Python script for VASP, Quantum-ESPRESSO (QE), and xTAPP. Hermitian (symmetric) eigenvalue solvers are the core constituents of electronic structure, quantum‐chemistry, and other HPC applications such as Quantum ESPRESSO, VASP, CP2K, and NWChem to name. quantum ESPRESSO tutorial¶. I have also the new file > format (xml) to add if you people would like to have it, and we can solve > all the problem with cell parameters and other details. org reaches roughly 1,206 users per day and delivers about 36,187 users each month. Example Answers From Quantum ESPRESSO. How to make input file for "plotband. Examples on how ESM is enabled and supported in Quantum ESPRESSO are offered in Ref. Quantum ESPRESSO What is Quantum ESPRESSO Quantum ESPRESSO is an integrated suite of open-source computer codes for electronic-structure calculations and materials modelling at the nanoscale. The parsers will read as many sets that contain the structure, energy, stress, and forces. gams Walkthrough: Run GAMS on the Cluster. Thus DFTFIT has support for reading VASP vasprun. Input and Output The input file contains a Fortran card image named kgecpp. The input file employing the experimental lattice constant could look like the following. html) and a few PDF documents;. electronic structure calculations and quantum-mechanical molecular dynamics from first-principles (https://www. Once you have the file, save it in a folder of your choice. Packages from EPEL x86_64 repository of CentOS 7 distribution. It is based on density-functional theory, plane waves, and pseudo potentials. int files) * The PW output and xml file for each image. txt in the quantum espresso documentation directory. In order to do this, you can either edit your input files manually, or use the shell script Al. txt) or view presentation slides online. org is a handy tool, but it also suffers from being useful, popular and free – the service is (understandably) often down, or slow. Your classic pw. Copy the previous file into a new file cp si. Quantum ESPRESSO is an integrated suite of open source computer codes for electronic-structure calculations and materials modeling at the nanoscale. These input nodes should be created to be representative of those that were used for the calculation that is to be immigrated. It is based on density-functional theory, plane waves, and pseudopotentials. in`` and ``supercell-xxx. in > OUT_DIR/kgec. ``supercell. Would you be interested in reading just the input files of QE with Ovito, or also the output files? Perhaps you can post an example file that you would like to open with Ovito. tgz Input files for day 2; Example 1 GIPAW: a simple molecule - convergence; Example 2 GIPAW: Silicates gipaw_day4. in input file is in. Running Quantum-ESPRESSO on MS-Windows is possible, but not sup-ported: see section 2, "Installation". This would be useful for example in constructing EAM potentials. This example shows how to use pw. The input file for q2r. How to Run Quantum ESPRESSO from the Cluster Login Node. QE-GIPAW manual for quantum espresso package. This example shows how to use pw. Example of a yambo input file for GW calculation in a solid. x¶ Plugin to create a Quantum Espresso ph. quantum espresso pseudopotentials A combined. In the Quantum Espresso module, if the scripting option is set to General, E cut (wfc) and E cut (rho), which are two keywords in relation to cutoff energy, can be found in the &SYSTEM namelist. edu Getting started for new users (c. On the Main panel you can set the task type (with Geometry Optimization doing the same as the relax and vc_relax options in Quantum ESPRESSO). Click on a format name in the first column to display a page detailing its specification, how Atomsk deals with it, the possible restrictions, and examples showing how to convert from. inp by changing the entry in the line ecutwfc using the bash utility sed (kind of like awk) and then pipes this as input to the PWSCF code. All Answers ( 4) Also, plotbands. Packages from EPEL x86_64 repository of CentOS 7 distribution. Input file for pw. The file that should be used is the one set with the 'filout' tag in the dynmat input file as in it the modes are normalized with the atomic masses. It seems that there is a mis-named file: the right patch for QE4. [email protected] They are based on the JSON format and includes a token signature to ensure the integri. x) Other executables have a brief documentation in the header of the main *. instructs the code to save data into a "a2Fsave" file, subsequently read during the el-phon calculation (input=al. traj file, then submit the optimization script using:. Examine the output file and for example, we can see how convergence proceeds: 2) Band structure is produced by solving the KS equations for a collection of k-vector points that follow a path along the border of the BZ1. Usually optimal performance can be reached with T ranging from 2 to 8) -ndiag D (tells Quantum ESPRESSO to use D processors to perform parallel linear algebra computation, ScalaPACK. Seungchul Kim's Research Gate. fixed a problem that comment-out was not taken into consideration when reading the input file of Quantum ESPRESSO. 2 (and with yambo 3. by A mesh_k file generated with the quantum espresso kpoints is the file we will pass to pw. • The input file for PW scf is This video application provided a real-life example of what we were teaching by demonstrating how network. 130 and it is a. More might be possible but we have not tested it. Due to the system overhead the memory available to user applications is lower than the physical memory (128 GB for Haswell, and 96 GB for KNL nodes) available on the nodes. How to start learning Quantum ESPRESSO ? tutorial on density functional theory using quantum espresso with input and output files included: nat=2 or 1 is written in the example files. /run_example This will create a subdirectory "results", containing the input and output files generated by the calculation. 04 so i have other options including gMolden, ibo-view, and v-sim. x format WFN, where format specifies the format of the input WFN file, which can be either ASCII, BIN, orHDF5. If you want to plot the energy range between Emin < E < Emax, you need to generate a *. We convert the cif file to an input file of Quantum Espresso and launch a job of scf calculation with different unit cell dimensions. The fact-checkers, whose work is more and more important for those who prefer facts over lies, police the line between fact and falsehood on a day-to-day basis, and do a great job. 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Trump and his most committed followers want to believe that everything was terrible under Barack Obama and great under Trump. That’s baloney. Anyone who believes that believes something false. And a series of charts and graphs published Monday in the Washington Post and explained by Economics Correspondent Heather Long provides the data that tells the tale. The details are complicated. Click through to the link above and you’ll learn much. But the overview is pretty simply this: The U.S. economy had a major meltdown in the last year of the George W. Bush presidency. Again, I’m not smart enough to know how much of this was Bush’s “fault.” But he had been in office for six years when the trouble started. So, if it’s ever reasonable to hold a president accountable for the performance of the economy, the timeline is bad for Bush. GDP growth went negative. Job growth fell sharply and then went negative. Median household income shrank. The Dow Jones Industrial Average dropped by more than 5,000 points! U.S. manufacturing output plunged, as did average home values, as did average hourly wages, as did measures of consumer confidence and most other indicators of economic health. (Backup for that is contained in the Post piece I linked to above.) Barack Obama inherited that mess of falling numbers, which continued during his first year in office, 2009, as he put in place policies designed to turn it around. By 2010, Obama’s second year, pretty much all of the negative numbers had turned positive. By the time Obama was up for reelection in 2012, all of them were headed in the right direction, which is certainly among the reasons voters gave him a second term by a solid (not landslide) margin. Basically, all of those good numbers continued throughout the second Obama term. The U.S. GDP, probably the single best measure of how the economy is doing, grew by 2.9 percent in 2015, which was Obama’s seventh year in office and was the best GDP growth number since before the crash of the late Bush years. GDP growth slowed to 1.6 percent in 2016, which may have been among the indicators that supported Trump’s campaign-year argument that everything was going to hell and only he could fix it. During the first year of Trump, GDP growth grew to 2.4 percent, which is decent but not great and anyway, a reasonable person would acknowledge that — to the degree that economic performance is to the credit or blame of the president — the performance in the first year of a new president is a mixture of the old and new policies. In Trump’s second year, 2018, the GDP grew 2.9 percent, equaling Obama’s best year, and so far in 2019, the growth rate has fallen to 2.1 percent, a mediocre number and a decline for which Trump presumably accepts no responsibility and blames either Nancy Pelosi, Ilhan Omar or, if he can swing it, Barack Obama. I suppose it’s natural for a president to want to take credit for everything good that happens on his (or someday her) watch, but not the blame for anything bad. Trump is more blatant about this than most. If we judge by his bad but remarkably steady approval ratings (today, according to the average maintained by 538.com, it’s 41.9 approval/ 53.7 disapproval) the pretty-good economy is not winning him new supporters, nor is his constant exaggeration of his accomplishments costing him many old ones). I already offered it above, but the full Washington Post workup of these numbers, and commentary/explanation by economics correspondent Heather Long, are here. On a related matter, if you care about what used to be called fiscal conservatism, which is the belief that federal debt and deficit matter, here’s a New York Times analysis, based on Congressional Budget Office data, suggesting that the annual budget deficit (that’s the amount the government borrows every year reflecting that amount by which federal spending exceeds revenues) which fell steadily during the Obama years, from a peak of $1.4 trillion at the beginning of the Obama administration, to $585 billion in 2016 (Obama’s last year in office), will be back up to $960 billion this fiscal year, and back over $1 trillion in 2020. (Here’s the New York Times piece detailing those numbers.) Trump is currently floating various tax cuts for the rich and the poor that will presumably worsen those projections, if passed. As the Times piece reported: