# \#quantum-espresso **URL:** https://community.materialssquare.com/tag/quantum-espresso/28.md [Latest](https://community.materialssquare.com/latest.md) · [Categories](https://community.materialssquare.com/categories.md) · [Tags](https://community.materialssquare.com/tags.md) --- ## [Qustion quantum ESPRESSO within the Materials Square service](https://community.materialssquare.com/t/qustion-quantum-espresso-within-the-materials-square-service/1114)
**Author:** [@Brahim](https://community.materialssquare.com/u/Brahim)\ **Replies:** 1\ **Last updated:** [March 30, 2025, 8:21pm UTC](https://community.materialssquare.com/t/qustion-quantum-espresso-within-the-materials-square-service/1114 "2025-03-30T20:21:11Z")
Hello, I hope you’re doing well. I am using Quantum ESPRESSO within the Materials Square service I don’t understand this crash? %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # … --- ## [Q. How do I fix certain atoms during DFT calculation?](https://community.materialssquare.com/t/q-how-do-i-fix-certain-atoms-during-dft-calculation/486)
**Author:** [@jihee.y](https://community.materialssquare.com/u/jihee.y)\ **Replies:** 0\ **Last updated:** [July 17, 2024, 7:27am UTC](https://community.materialssquare.com/t/q-how-do-i-fix-certain-atoms-during-dft-calculation/486 "2024-07-17T07:27:00Z")
A. The QE module gets the structure information from the connected Structure Builder. If you click on the coordinates of atoms in the window that opens by clicking Atom info, the position of the selected atom will be fix… --- ## [Q. How can I check how the lattice has changed after ionic+cell optimization?](https://community.materialssquare.com/t/q-how-can-i-check-how-the-lattice-has-changed-after-ionic-cell-optimization/480)
**Author:** [@jihee.y](https://community.materialssquare.com/u/jihee.y)\ **Replies:** 0\ **Last updated:** [July 16, 2024, 7:35am UTC](https://community.materialssquare.com/t/q-how-can-i-check-how-the-lattice-has-changed-after-ionic-cell-optimization/480 "2024-07-16T07:35:12Z")
A. For completed calculations, you can load the final structure using ‘Structure Builder \> Modeling \> Module’ to check the lattice parameters. Additionally, the process of structural changes step by step can be observed… --- ## [Q. How can I connect a module for subsequent calculations after a vc-relax calculation?](https://community.materialssquare.com/t/q-how-can-i-connect-a-module-for-subsequent-calculations-after-a-vc-relax-calculation/478)
**Author:** [@jihee.y](https://community.materialssquare.com/u/jihee.y)\ **Replies:** 0\ **Last updated:** [July 16, 2024, 6:01am UTC](https://community.materialssquare.com/t/q-how-can-i-connect-a-module-for-subsequent-calculations-after-a-vc-relax-calculation/478 "2024-07-16T06:01:45Z")
A. Prior to version 6.6, once restart\_mode=‘restart’ is stated, then Quantum Espresso would use previously calculated output files to obtain the necessary information for performing calculations, such as atomic coordinat… --- ## [Q. What version of QE is available for use in MatSQ?](https://community.materialssquare.com/t/q-what-version-of-qe-is-available-for-use-in-matsq/375)
**Author:** [@jihee.y](https://community.materialssquare.com/u/jihee.y)\ **Replies:** 0\ **Last updated:** [June 7, 2024, 6:39am UTC](https://community.materialssquare.com/t/q-what-version-of-qe-is-available-for-use-in-matsq/375 "2024-06-07T06:39:48Z")
A. Versions 6.4 and 6.7 are currently available, and we’ll be updating to version 7.3. --- ## [Q. What calculations can be performed with Quantum Espresso?](https://community.materialssquare.com/t/q-what-calculations-can-be-performed-with-quantum-espresso/374)
**Author:** [@jihee.y](https://community.materialssquare.com/u/jihee.y)\ **Replies:** 0\ **Last updated:** [June 7, 2024, 6:39am UTC](https://community.materialssquare.com/t/q-what-calculations-can-be-performed-with-quantum-espresso/374 "2024-06-07T06:39:09Z")
A. With Quantum Espresso, you can perform the following calculations. Energy Calculations: Compute ground state energy, total energy, and free energy of materials. Structural Optimization: Optimize atomic positions to … --- ## [Q. What is QE(Quantum Espresso)?](https://community.materialssquare.com/t/q-what-is-qe-quantum-espresso/373)
**Author:** [@jihee.y](https://community.materialssquare.com/u/jihee.y)\ **Replies:** 0\ **Last updated:** [June 7, 2024, 6:36am UTC](https://community.materialssquare.com/t/q-what-is-qe-quantum-espresso/373 "2024-06-07T06:36:42Z")
A. Quantum Espresso (QE) is an open-source software package for research on the electronic structure and properties of materials at the atomic level. It is primarily based on Density Functional Theory (DFT) and supports …