VASP6.5的功能作了以下调整（内容来源于源资科技VASP公众号）

功能特色
1.电子-声子耦合

带隙零点重整化

基于线性玻尔兹曼输运方程的输运性质

2.Python插件

通过C++接口引入python包，允许用户通过Python脚本修改VASP的内部工作

3.贝塞-萨尔彼得方程（Bethe Salpeter equations，BSE）

基于Lanczos算法对BSE矩阵进行对角化• 含时BSE支持GPU计算

新增XC功能• (r)MS-B86b、(r)MS-PBE和(r)MS-RPBEI MGGA功能

TASK和LAK功能（由Timo Lebeda提供）

交换相关泛函的磁场为无源场

4.库仑核函数截断

采用开放边界条件计算偶极分子和带电分子、二维材料和表面的性质

5.机器学习的力场

引入溢出因子（spilling factor）评估力场的误差，可以方便地与快速执行模式（ML_LFAST）相结合。

6.外力

7.对电子结构因子进行样条插值加速RPA相关能的k点收敛

改进

1.HDF5

将分数电荷（partial charge）写入hdf5输出，而不是PARCHG文件。因此可以使用py4vasp模拟STM图像

OSZICAR输出也写入vaspout.h5

含时BSE得到的介电函数写入vaspout.h5

有可能强制同步vaspout.h5文件，并在VASP运行时(LSYNCH5)可以读取vaspout.h5

2.ASP-TRIOS接口
现在使用HDF5文件(vaspgamma.h5)

3.机器学习
当我们在生产模式中没有运行具有机器学习力场的MD时，将忽略ML_OUTBLOCK

以下是VASP官网介绍

FEATURE

• Electron-phonon coupling:

• Zero-point renormalisation of band gaps.

• Transport coefficients within the framework of the linearized Boltzmann transport equation.

• Python plugins: Introduces a Python package that links VASP to Python through a C++ interface. A selected number of interfaces allow users to modify interior working of VASP through Python scripting.

• Solving the Bethe-Salpeter equation:

• Lanczos diagonalization of the BSE matrix (IBSE=3).

• GPU support for time-evolution BSE (IBSE=1).

• Additional exchange-correlation functionals:

• (r)MS-B86bl, (r)MS-PBEl and (r)MS-RPBEl MGGA functionals (provided by Nick Gerrits).

• TASK and LAK MGGA functionals (provided by Timo Lebeda).

• Sources-free exchange-correlation B field (LSFBXC).

• Coulomb kernel truncation: open boundary conditions to compute the properties of dipolar and charged molecules, 2D materials, and surfaces.

• Machine-learned force fields:

• Introducing the spilling factor as an error estimate of the force field with ML_IERR, which can be easily combined with the fast execution mode.

• External forces with EFOR.

• Spline interpolation of the electronic structure factor (ESF_SPLINES) for k-point convergence acceleration of RPA correlation energies.

IMPROVEMENT

• HDF5:

• Write partial charges to the hdf5 output instead of PARCHG files. This in turn enables the simulation of STM pictures with py4vasp.

• Output that goes into OSZICAR is written into the vaspout.h5 as well.

• Dielectric function from time-evolution BSE is written to vaspout.h5.

• Possibility to force synchronization of the vaspout.h5 file, and access vaspout.h5 during the VASP runtime (LSYNCH5).

• Improvements of the VASP-TRIQS interface: uses an HDF5 file now (vaspgamma.h5).

• ML_OUTBLOCK will be ignored when we are not running an MD with a machine-learned force field in production mode.

BUGFIX

• The code failed to compile with gfortran with -DELPA.

• KPOINTS_OPT did not work correctly anymore for NCORE/=1.

• Fixed an out-of-bounds access that broke the linear response NMR when using the NV compilers (confirmed for 24.1 and 24.3).

• The code on GPU was broken for some calculations that combine LCALCEPS = .TRUE. with hybrid functionals.

• NKREDLF for GW+Gamma was not read correctly from INCAR.

• G0W0R calculation crashed for certain combinations of ranks, NBANDS and NTAUPAR.

• CRPAR with many MPI ranks for small systems failed.

• fixed a memory leak in the deallocation of the reciprocal space projectors.

• The code did not detect when WFULLXXXX.tmp files were produced with a different ENCUTGW.

• Fix for possible integer overflows in PEAD routines.

• Wrong projections in vasprun.xml with KPOINTS_OPT.

• ML_MODE=refit was broken when not using scaLAPACK.

• Incorrect handling of noncollinear spin calculation in KDER_WAVE, in particular the spinor rotation part was not applied. This leads to incorrect results when using LEPSILON=.TRUE. for LNONCOLLINEAR=.TRUE. and ISYM>0.

• Setting the VDW_S6 tag had no effect in the case of the dDsC method (IVDW=4), while it should.

• Some of the ELPA calls were not using the correct communicators and matrix sizes.

• Fixed NaN Fock energy in hybrid band structure calculations.

• NaN lines in the ML_LOGFILE for ML_WTSIF=0.00 are repaired.

• Fixed memory estimation for ML_MODE=train or select.

• Fixed a problem with the output of the positions to CONTCAR and XDATCAR. During long MD runs the ions may move by multiple lattice vectors and at some point the write format of the positions would become unsuitable.

• For some systems, interpolation of phonon frequencies using LPHON_DISPERSION=True would sometimes produce anisotropic results with respect to the q-vector. This is now fixed for most cases.

• ALGO=RPA with ESF splines was broken when large numbers of MPI ranks were used.

• SCDM method now works correctly for ISPIN=2.

• The gamma-only version of the calculation of zero-field-splitting (D-matrix) was broken for NCORE > 1. This has been fixed.

• Fixed estimation of the cutoff criteria for the erfc function during one-shot Wannierization for ISPIN=2. The behavior is now identical to the ISPIN=1 case.

• Fixed ISPIN=2 for Wannier electron-phonon calculations

• Prevent LOPTICS after GW if LPEAD not set and notify user.

• The LATTICE_CONSTRAINTS where not applied before checking the break criterion.

• Calculations with KPOINTS_OPT crashed when LORBIT=10, 11 or 12.

• Calculations with LMODELHF crashed if no WAVECAR is present.

• Fixed a crash of noncollinear calculations when using KPOINTS_OPT.