.. _发布说明: ************************************ 发布说明 ************************************ .. _版本简介: ============================================================================== version版本简介 ============================================================================== ------------------------------------------------------------------------------------------------------------------------------------------------------------------ 目前DS-PAW2022A软件已上线鸿之微云平台，版本支持结构弛豫（包括固定基矢）、电子结构、力学性质、磁性计算、过渡态（包括SSNEB）、杂化泛函、弹性和频率、分子动力学、强关联计算、范德瓦尔斯修正（包括vdW-DF）、声子计算（包括nac）、加电场、铁电极化(现代极化理论)、能带去折叠、热力学性质、介电张量、压电张量、波恩有效电荷、Bader电荷计算等41种功能。本期主要更新功能序号为 **29-41** 。 .. _ 功能列表: ============================================================================== function功能列表 ============================================================================== ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (1) ``Plane wave basis`` - 设计功能：使用平面波的基组展开波函数 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (2) ``Projector Augmented Wave pseudopotential(PAW)`` - 设计功能：使用投影缀加平面波赝势 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (3) ``Relaxation`` - 设计功能：结构弛豫计算，支持弛豫原子位置、晶格弛豫、晶格和原子位置弛豫；同时支持固定原子弛豫 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (4) ``Self-consistent`` - 设计功能：自洽场计算 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (5) ``Spin`` - 设计功能：支持无自旋、共线自旋、非共线自旋及自旋轨道耦合体系 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (6) ``Functional`` - 设计功能：支持LDA、GGA(PBE) ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (7) ``Total energy`` - 设计功能：系统总能量计算 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (8) ``Force`` - 设计功能：原子受力计算 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (9) ``Stress`` - 设计功能：应力计算 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (10) ``Band structure`` - 设计功能：能带计算 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (11) ``Projected band structure`` - 设计功能：投影能带计算 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (12) ``Density of states`` - 设计功能：电子态密度计算 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (13) ``Projected density of states`` - 设计功能：电子投影态密度计算 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (14) ``Electron local function`` - 设计功能：电子局域函数计算 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (15) ``Potential`` - 设计功能：势函数计算，支持静电势函数、局域势函数计算 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (16) ``VDW correction`` - 设计功能：支持DFT-D2、DFT-D3范德瓦尔斯修正 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (17) ``Hybrid DFT`` - 设计功能：支持PBE0、HSE03、HSE06杂化泛函修正 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (18) ``DFT+U`` - 设计功能：引入Hubbard U处理强关联体系 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (19) ``Optical properties`` - 设计功能：计算介电常数函数、折射率、反射率、吸收系数、消光系数等 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (20) ``Background charge`` - 设计功能：引入背景电荷来计算带电体系 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (21) ``Dipol correction`` - 设计功能：引入偶极修正来处理真空静电势不平整的问题 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (22) ``Partial charge`` - 设计功能：计算某个指定K点和指定能带的电荷密度 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (23) ``NEB`` - 设计功能：使用CI-NEB的方法搜索过渡态结构 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (24) ``Frequency`` - 设计功能：进行频率计算 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (25) ``Phonon(FD)`` - 设计功能：使用有限位移的方法计算声子能带、声子态密度 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (26) ``Phonon(DFPT)`` - 设计功能：使用线性响应的方法计算声子能带、声子态密度 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (27) ``Elastic`` - 设计功能：进行弹性常数、弹性模量、剪切模量、杨氏模量、泊松比等计算 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (28) ``AIMD`` - 设计功能：第一性原理分子动力学计算 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (29) ``revPBE/PBEsol/RPBE functionals`` - 设计功能：支持revPBE/PBEsol/RPBE交换关联泛函 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (30) ``Nonlocal vdW-DF functionals`` - 设计功能：支持vdw-optPBE/vdw-optB88/vdw-optB86b/vdw-DF/vdw-revPBE/vdw-DF2/vdw-revDF2范德瓦尔斯泛函 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (31) ``Electric field`` - 设计功能：通过引入dipole的方式实现对非周期性方向加电场 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (32) ``Solid state NEB`` - 设计功能：支持体系晶格可变的NEB计算 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (33) ``Ferroelectric polarization`` - 设计功能：使用现代极化理论计算铁电极化值 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (34) ``Band unfolding`` - 设计功能：将超胞的波函数折叠入原胞的布里渊区中，实现能带去折叠功能 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (35) ``Thermal properties`` - 设计功能：通过力常数矩阵计算亥姆霍兹自由能/固定体积热容/熵 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (36) ``Band structure with non-analytical correction`` - 设计功能：声子能带计算中考虑长程库仑相互作用 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (37) ``Dielectric tensor`` - 设计功能：使用线性响应的方法计算介电张量 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (38) ``Piezoelectric tensor`` - 设计功能：使用线性响应的方法计算压电张量 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (39) ``Born effective charge`` - 设计功能：使用线性响应的方法计算波恩有效电荷 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (40) ``Bader charge`` - 设计功能：使用Bader电荷划分方法计算体系中每个原子的价电子数 ------------------------------------------------------------------------------------------------------------------------------------------------------------------ (41) ``Constraint relaxation`` - 设计功能：使用约束某个维度的晶格来实现晶格的约束弛豫，常用于二维材料/正交晶系等 ------------------------------------------------------------------------------------------------------------------------------------------------------------------