Dear all
- Would anyone give me a brief and useful review on VASP and Quntum esprsso? I need to know about their performance, speed, parallel computing, free license and tools. Which one is more applicable in solid state physics and comutational nanosciences. Please rank them 0-100.
Hello,
I do not have much experience but I would like to share some issues.
VASP: Expensive, widely used, Can interfaced with other software. more easier way to convergent because of using plane wave but may have problem due to periodic boundary condition.
QE: Open source, easily edit as your wish and also using plane wave...
Personally, I like VASP rather than QE....
for complete review please visit this wiki pedia article as it is a long discussion
https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software
I can talk about QE as I have the experience of working with that.
In terms of parallel computing and speed it is very case sensitive issue as far as I am concerned but compared to Gaussian in the periodic boundary condition it is much much faster.
Also, it is Open source which is advantageous. The support system is great you can use Wiki to get some help.
There are lots of Pseudopotentials for various functionals already devised so you do not need to devise it in most of the cases.
The input file setup is very flexible and easy, as well.
VASP is a commercial code and Quantum-Espresso (QE) is an open source code.
Both have their own issues:
1. VASP is faster than QE.
2. QE has a very good mailing support.
3. Being free (under GNU license), QE is accessible to everybody.
4. For calculations of vibrational properties, QE contains implementations of DFPT (Density Functional Perturbations Theory), whereas VASP uses another third party software.
5. There are well-tested pseudpotentions (PP) for VASP, whereas you have to choose proper PP for QE as there are many for the same element.
Depends which properties of material are to be calculated.
VASP is based on FLAPW approach. It gives structural, elastic and
electronic properties within the LDA, GGA, PBE0 and mBJ approaches
for Vxc. But the quasiparticle properties may be obtained by means of QE.
I would recommend QE for you since you are getting into the task. VASP is licensed and may be difficult for you to use it. So long as you are familiar with bash scripting.
Quantum espresso is very good for starters cuz it has many example files zipped under the installation folder. You can easily jump-start with QE.
Also, many useful blogs post specific tutorials for using QE in many different systems, such as the Hubbard U calculation section by Prof.Kulik's group @ MIT.
However, the QE so far doesn't support HSE06 (VASP does), which predicts pretty fair bandgap values.
In addition, it has many tricks such as you must use NC PP for calculating the dielectic properties. Also, its compatibility with a lot of third-party packages such as Phonopy, Phono3py so far is not very good.
In addition, the I/O scatch system for storing the cache might be a disaster if you gonna play with a relatively large system (i.g. > 20). You have to request enough memory and cache space.
VASP has (maybe) a longer history than QE. Its pseudopotential library seems to be much more reliable than QE. It supports more functionals than QE. There are many third-party packages for post-processing supporting VASP pretty well. The I/O scratch system is designed much better than QE.
Anyway, both of them are excellent. It really depends on what systems and properties you are interested in. If possible, you can adopt them at the same time.
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