- Drahomir Chovan added an answer:1How can I get the crystal structure at ambient temperature by first-principle calculation?
- Jianqiu Huang added an answer:8How does vacancy concentration effect vacancy migration barrier?
- Salman Ahmad Khan added an answer:3Does increasing the number of images improve convergence when doing a NEB calculation using VASP? Any other pointers for improving convergence?
- Hamidreza Simchi added an answer:4Is Rashba SOI or first principle calculation more suitable for a surface system?
- Jamoliddin Razzokov added an answer:2Any advice for simple first principles calculations based on DFT to validate Lithium ion anode performance ?
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- Yin Li added an answer:9How to place molecules whose atomic position are written in Cartesian coordinate system into unit cell using material studio software?
- Hamed Asadi added an answer:14How to define a crystal structure in quantum-espresso (pwscf)?
- Thanayut Kaewmaraya added an answer:5Can anyone help with the following issues about hse06 hybrid functional calculations using vasp 5.3.5?
- V. V. Bannikov added an answer:2What are the effects of high electron density at the fermi level regarding the oxygen reduction reaction?
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- Jian Hui Lan added an answer:8How do you calculate the energy of a gas phase oxygen molecule in its triplet ground state?
- Ahmad Bahmani added an answer:7How can I find out the atomic position of a crystal with known space group(using http://www.cryst.ehu.es/ website)?
- Andrij Vasylenko added an answer:6How to find Cartesian atomic coordinates of Silicon in a unit cell on a surface?
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- Larraga-Gutierrez Manuel Jose added an answer:9What is the good software for nonlinear curve fitting rather than Excel and Origin?
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- Shuai Zhao added an answer:2Is the K-points path the same as the primary cell for a superlattice?
- Danny E. P. Vanpoucke added an answer:3Can you help me with VASP calculation of elastic moduli for hybrid functional (HSE,PBE0)?
- Viorel Chihaia added an answer:3How to keep slab layers constant in Lammps?
- Zol Bahri Razali added an answer:1What is the surface of a three component system for the transformation from liquid to solid state of matter?
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- Dipayan Sen added an answer:3Is UFF (Universal Force Field) potential a good choice for modelling metal clusters?

Usually, we can easily get the structure (0K) by DFT. But I want to gain the structure at 300K. The only difference between these structures is a slight displacement of atoms, whose positions become essentially equal after ionic relaxation.

When we run MD in VASP, we only use nvt (no npt). I can use nvt to get structure? Whether we can neglect the pressure influence from nvt?

Or, there are some better method to do it?