stash

Author: kirk0830

docs/advanced/pp_orb.md

@@ -19,7 +19,20 @@ Inside ABACUS, orbitals in LCAO basis are arranged lexicographically by species-
 
 ## Generating atomic orbital bases
 
-Users may also choose to generate their own atomic obitals. In ABACUS, the atomic orbital bases are generated using a scheme developed in the [paper](https://iopscience.iop.org/article/10.1088/0953-8984/22/44/445501). A detailed description of the procedure for generating orbitals will be provided later.
+Users may also generate ABACUS numerical atomic obitals based on their own flavor. The theoretical background of orbital generation can be found in following works:
+
+- Spillage: [Chen M, Guo G C, He L. Systematically improvable optimized atomic basis sets for ab initio calculations[J]. Journal of Physics: Condensed Matter, 2010, 22(44): 445501.](https://iopscience.iop.org/article/10.1088/0953-8984/22/44/445501)
+- PTG DPSI: [Lin P, Ren X, He L. Strategy for constructing compact numerical atomic orbital basis sets by incorporating the gradients of reference wavefunctions[J]. Physical Review B, 2021, 103(23): 235131.](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.103.235131)
+
+Guidelines for generating atomic orbital bases are as follows:
+
+- [Numerical Atomic Orbitals 1: the nomenclature and usage of numerical atomic orbitals in ABACUS](https://mcresearch.github.io/abacus-user-guide/abacus-nac1.html) (Chinese)
+- [Numerical Atomic Orbitals 2: generate numerical atomic orbitals based on given norm-conserving pseudopotential](https://mcresearch.github.io/abacus-user-guide/abacus-nac1.html) (Chinese)
+- [Numerical Atomic Orbitals 3: generate high-precision numerical atomic orbitals](https://mcresearch.github.io/abacus-user-guide/abacus-nac1.html) (Chinese)
+
+Stable orbital generation programs can be found in guidelines above, there is also another developing version of orbital generation program, in which algorithms are consecutively improved: [Github repository of ABACUS ORBGEN project](https://github.com/kirk0830/ABACUS-ORBGEN), the usage of which can be found in README (in English) file.
+
+*NOTE*: users are encouraged to cite the above works when numerical atomic orbitals and its generation codes are used in their research.
 
 ## BSSE Correction
 
@@ -51,16 +64,39 @@ $$
 $$
 
 ## Pseudopotentials
-
-In ABACUS, we support norm-conserving and ultrasoft pseudopotentials. 
-For norm-conserving pseudopotentials, we support four different formats of the pseudopotential files: UPF, UPF2, VWR, and BLPS. 
-For ultrasoft pseudopotentials, currently we support only one format of the pseudopotential files: UPF2.
-
-For more information, check the `ATOMIC_SPECIES` section in the specification of the [STRU file](./input_files/stru.md).
-
-Here we list some common sources of the pseudopotential files:
-
-1. [Quantum ESPRESSO](http://www.quantum-espresso.org/pseudopotentials/).
-2. [SG15-ONCV](http://quantum-simulation.org/potentials/sg15_oncv/upf/).
-3. [DOJO](http://www.pseudo-dojo.org/).
-4. [BLPS](https://github.com/PrincetonUniversity/BLPSLibrary).
+### Supported formats
+ABACUS supports both norm-conserving and ultrasoft pseudopotentials. For norm-conserving pseudopotentials, UPF, UPF2, VWR, and BLPS formats are supported. For ultrasoft pseudopotentials, UPF and UPF2 formats are supported. 
+
+### Usage
+For more information about pseudopotential usage, check the `ATOMIC_SPECIES` section in the specification of the [STRU file](./input_files/stru.md).
+
+### Download
+Users can find pseudopotentials in the following links:
+
+**Website**
+- [Quantum Espresso](https://www.quantum-espresso.org/pseudopotentials): the official website of Quantum Espresso, where you can find a large number of pseudopotential files.
+- [Stantard Solid State Pseudopotential library](https://www.materialscloud.org/sssp): a library of **high-quality** pseudopotentials for solid-state calculations, with **a large number of tests on efficiency and precison**.
+- [PWmat](http://www.pwmat.com/potential-download): a website that provides a large number of pseudopotential files, various kinds of semi-core constructed pseudopotentials are included. **Several sets (with or without f-electrons/noncolinear core correction) of Lanthanide pseudopotentials are also available**.
+- [THEOS](http://theossrv1.epfl.ch/Main/Pseudopotentials): PSlibrary 0.3.1, a library of pseudopotentials for DFT calculations, including ultrasoft, paw, norm-conserving both full-relativistic and scalar-relativistic pseudopotentials.
+- [ABACUS@USTC](https://abacus.ustc.edu.cn/pseudo/list.htm): **ABACUS official website** where you can find a large number of pseudopotential files and numerical atomic orbital files.
+- [BLPS](https://github.com/PrincetonUniversity/BLPSLibrary): BLPS format pseudopotential library
+
+**Norm-conserving pseudopotentials**
+- [SG15](http://www.quantum-simulation.org/potentials/sg15_oncv/): **vastly used in ABACUS** DFT calculation and numerical atomic orbital generation.
+- [PseudoDOJO](http://www.pseudo-dojo.org/): another widely used pseudopotential database, developed by Abinit group, **including Lanthanide pseudopotentials (f-electrons frozen)**.
+- [The Rappe group](https://www.sas.upenn.edu/rappegroup/research/pseudo-potential-gga.html): a collection of GGA pseudopotentials which are generated with Opium code, several tests proves that are out-performing in alloy systems.
+- [Matteo Giantomassi's Github repo](https://github.com/gmatteo/pseudos_ac_she): a Github repository that contains norm-conserving pseudopotentials for **Actinides and superheavy elements to 120-th element**.
+
+**Ultrasoft pseudopotentials**
+- [Vanderbilt](http://www.physics.rutgers.edu/~dhv/uspp/): a collection of ultrasoft pseudopotentials generated by Vanderbilt group.
+- [GBRV](https://www.physics.rutgers.edu/gbrv/) by Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe, and David Vanderbilt: presently the most popular ultrasoft pseudpotentials in Quantum ESPRESSO user community.
+
+### Pseudopotential Generation
+For pseudopotential generation, please refer to the following links for more information:
+- [Quantum ESPRESSO](http://www.quantum-espresso.org/pseudopotentials/).
+- [ONCVPSP]
+- [Opium]
+
+A Chinese guideline is also available here: [A brief introduction of norm-conserving pseudopotential generation](https://mcresearch.github.io/abacus-user-guide/abacus-upf.html)
+
+### Pseudopotential Test: ABACUS Pseudopotential-Numerical atomic orbital Square (APNS) project