龙讯旷腾 pwmat Wiki

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**PWmat**

  * [[pwmat:download|下载]]
  * [[pwmat:install|安装]]
  * [[pwmat:manual|用户手册]]
  * [[pwmat:changes|Input Files]]
  * [[pwmat:faq|Output Files]]

<WRAP #pwmat-demo>
++++ Examples |
  * [[pwmat:demo:scf|SCF calculation]]
  * [[pwmat:demo:dos|DOS calculation]]
  * [[pwmat:demo:bandsctructure|Bandsctructure calculation]]
  * [[pwmat:demo:hsescf|HSE SCF calculation]]
  * [[pwmat:demo:hseband|HSE bandsctructure calculation]]
  * [[pwmat:demo:StrucOpt1|Crystal Structure Optimization (only relax atomic position)]]
  * [[pwmat:demo:StrucOpt2|Crystal Structure Optimization (both atomic position and cell shape)]]
  * [[pwmat:demo:HSERelax|HSE Relaxation calculation]]
  * [[pwmat:demo:CSR|Charge system relaxation calculation]]
  * [[pwmat:demo:md|Ab Initio Molecular Dynamics]]
  * [[pwmat:demo:spin|Spin-polarized calculation]]
  * [[pwmat:demo:soc|Spin-orbit coupling bandstructure calculation without magnetic moment]]
  * [[pwmat:demo:soc_nolinear|Spin-orbit coupling with noncollinear magnetization calculation]]
  * [[pwmat:demo:u|DFT+U Calculation]]
  * [[pwmat:demo:dipole1|Transition dipole moment calculation exclude local field]]
  * [[pwmat:demo:dipole2|Transition dipole moment calculation include local field]]
  * [[pwmat:demo:neb|NEB (nudged elastic band) calculation]]
  * [[pwmat:demo:neb|NEB (nudged elastic band) calculation]]
  * [[pwmat:demo:neb|NEB (nudged elastic band) calculation]]
  * [[pwmat:demo:neb|NEB (nudged elastic band) calculation]]
  * [[pwmat:demo:dimer|Dimer method to calculate saddle point]]
++++
</WRAP>

**[[pwmat:pwmlff:start|PWMLFF]]**

  * [[pwmat:pwmlff:install|Installation]]
  * [[pwmat:pwmlff:param_dtls|Parameter details]]

<WRAP #pwmat-pwmlff-example>
++++ Simple examples|
  * [[pwmat:pwmlff:example:start|Simple examples]]

''Linear model''
  * [[pwmat:pwmlff:example:linear:linear_sic|Bulk SiC system]]

''Neural Network model''
  * [[pwmat:pwmlff:example:nn:nn_ec|Molecure Ethylene carbonate system]]

''Deep Potential model''
  * [[pwmat:pwmlff:example:dp:cu|Bulk Cu system]]
  * [[pwmat:pwmlff:example:dp:si|Bulk Si system (Active Leanring)]]
++++
</WRAP>

  * [[pwmat:pwmlff:appendix1|Appendix I: features Wiki]]

**[[pwmat:module:start|module]]**

  * [[pwmat:module:structure|物质结构]]
  * [[pwmat:module:phonon|电子结构及声子计算]]
  * [[pwmat:module:optical|光、磁、力学和极化性质]]
  * [[pwmat:module:defect|缺陷性质]]
  * [[pwmat:module:elechemical|电化学性质]]
  * [[pwmat:module:transport|输运性质]]
  * [[pwmat:module:ultrafast|超快动力学过程]]
  * [[pwmat:module:beyond|Beyond DFT]]
  * [[pwmat:module:irradiation|电子束辐照分解]]
  * [[pwmat:module:large|大体系计算]]
  * [[pwmat:module:mlff|机器学习力场]]

**[[http://doc.lonxun.com/Q-Studio/|Q-Studio]]**


**[[http://doc.lonxun.com/Q-Flow/|Q-Flow]]**


**[[pwkit:start|PWkit]]**

  * [[pwkit:download|下载与安装]]
  * [[pwkit:demo|使用示例]]

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  * [[pwmat:pwmat_cpu|linux 下 pwmat_cpu版本]]


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