What is Quantum Espresso (QE)?
QE is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
FYI, ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization. For more information, you can check its official site here https://www.quantum-espresso.org/
Installing QE on Windows
Most of QE distributions are available for Linux. But, if you are Windows user and want to install QE on your system is also possible. Of course you can use any version of QE on your Windows if you use virtual machine or other additional software. Only a few of QE versions are available for Windows (for direct installation).
To install QE on Windows, it’s very easy. First, download QE here http://rpm.lammps.org/qe4win/. Please select the version you want and make sure it is suitable for your PC. Just as easy as other installation programs. In my case, I downloaded qe4win-5.2.svn-latest-64bit-serial.
Once you’re finished your installation, you will have a folder contains 3 folders/directories (bin, doc, and pseudo). bin folder contains .exe files for calculations, doc folder contains user guide, including tutorials, etc., while pseudo folder contains pseudopotential we can use for calculations.
Running QE
We’re gonna need Command Prompt for executing QE on Windows. For this demo, I will show you to perform SCF calculation for lithium.
Let’s say we have installed QE in D drive in QE folder. So, it’s location should be D:\QE.
Now, I am gonna create one folder named calc for calculation input/output files. So, we have D:\QE\calc.
For performing calculation, we need an input file. I will put it in calc folder. Btw, I am using Notepad++ as a code editor, been using it for more than 10 years, very convenient. OK, here we go, this is my input code:
I save it as Li.scf.in ..
Next, open Command Prompt. We’re gonna use pw.exe for SCF calculation. We will also create Li.scf.out as an output file. Here is the command we use:
The meaning of double dots (\..) is going to upper folder since bin folder is located in QE folder. The full path is D:\QE\bin\pw.exe.
Finally, you can check your output file in calc folder. It looks like this:
OK, give a try and good luck!
QE is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
FYI, ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization. For more information, you can check its official site here https://www.quantum-espresso.org/
 |
| Quantum Espresso |
Installing QE on Windows
Most of QE distributions are available for Linux. But, if you are Windows user and want to install QE on your system is also possible. Of course you can use any version of QE on your Windows if you use virtual machine or other additional software. Only a few of QE versions are available for Windows (for direct installation).
To install QE on Windows, it’s very easy. First, download QE here http://rpm.lammps.org/qe4win/. Please select the version you want and make sure it is suitable for your PC. Just as easy as other installation programs. In my case, I downloaded qe4win-5.2.svn-latest-64bit-serial.
Once you’re finished your installation, you will have a folder contains 3 folders/directories (bin, doc, and pseudo). bin folder contains .exe files for calculations, doc folder contains user guide, including tutorials, etc., while pseudo folder contains pseudopotential we can use for calculations.
Running QE
We’re gonna need Command Prompt for executing QE on Windows. For this demo, I will show you to perform SCF calculation for lithium.
Let’s say we have installed QE in D drive in QE folder. So, it’s location should be D:\QE.
Now, I am gonna create one folder named calc for calculation input/output files. So, we have D:\QE\calc.
For performing calculation, we need an input file. I will put it in calc folder. Btw, I am using Notepad++ as a code editor, been using it for more than 10 years, very convenient. OK, here we go, this is my input code:
 |
| Input file |
I save it as Li.scf.in ..
Next, open Command Prompt. We’re gonna use pw.exe for SCF calculation. We will also create Li.scf.out as an output file. Here is the command we use:
 |
| Executing QE using Command Prompt on Windows |
The meaning of double dots (\..) is going to upper folder since bin folder is located in QE folder. The full path is D:\QE\bin\pw.exe.
Finally, you can check your output file in calc folder. It looks like this:
 |
| Output file |
 |
| Output file |
OK, give a try and good luck!
