PWmat
Introduction

PWmat is our main product, which is a plane wave pseudopotential code for density functional theory (DFT) material simulations. It is an ab initio code, meaning it only needs atomic positions to predict the material properties. It is a software package developed in China, based on the open source code PEtot (PEtot has a BSD 3-Clause license),. but with improved performance and stability, and also implemented on GPU. It can perform extremely fast plane wave DFT calculations based on GPU machines and our innovative single precision and double precision mixed algorithm. It deploys the state-of-the-art electronic structure calculation methods with many new features and algorithm innovations. It is a powerful tool for ab initio material science simulations, designed for both theoretical and experimental groups. The PWmat has also been fine tunned with the GPU hardware, especially for our hardware/software integrated solution: Mstation. It has the following specific features:

 

(1)   It is fast. It can run on both GPU and CPU processes. The GPU run can be 20 times faster than the CPU run. It can be 4-5 times faster than the fastest CPU codes we known for similar material simulations.

(2)   It can compute systems from a few atoms to thousands of atoms, using from a single GPU to hundreds of GPUs. It can be run on a desk-top machine with a few GPUs (e.g., Mstation, for up to 1000 atoms), or on large computer center with GPU clusters.

(3)   It can perform: DFT self-consistent field (SCF) calculation; band structure calculation; density of state calculation; atomic relaxation; molecular dynamics, and nudged elastic band calculations. 

(4)   It is compatible to the popular open source code: PWscf, hence one can take the advantage of the wide functionalities inside PWscf: Wannier function; linear-response phonon mode; linear-response time-dependent DFT (TDDFT); and GW calculations. Meanwhile one can enjoy the speed of PWmat, thus combine the good features of both PWscf and PWmat.    

(5)   It can use both norm conserving pseudopotential and ultra-soft pseudopotential. It comes with a well test pseudopotential library, thus it is plug-&-play, ready to use.

(6)   It comes with a set of pre-processing and post-processing tools, connecting the main code to open-source visualization software. Thus, there is an easy-to-follow workflow from graphic system generation, to PWmat simulation, to visualization of the final results.

(7)   It is simple to use and extremely user friendly: the simplest input file consists of only 4 short lines. It can be used by both theoretical material scientists and experimental groups. 

(8)   It can be used to study material science problems, from inorganic crystal to organic polymer, to biomolecules. It is a ready to use research tool. There are many prior scientific publications based on its predecessor: PEtot code.  PWmat is simply faster and better than PEtot.

(9)   Many novel features to be included in the future versions of PWmat: fast hybrid function calculation; fast time-dependent DFT calculation; PW transport; non-collinear magnetic system; band-gap corrected pseudopotential set; high level property calculation modules; accelerated atomic relaxations.

(10) It has a innovative hybrid single and double precision algorithm, thus can be run on cheap and fast commodity GPU chips like GTX980.