PSlibrary: 现在经常使用的PSlibrary有1.0.0 版本和0.3.1 版本,这里讲一下如何得到PSlibrary中的赝势。 首先,登录以下网站 https://dalcorso.github.io/pslibrary/ 下载1.0.0 版本或0.3.1 版本。 其次:解压 tar -xvf pslibrary.1.0.0.tar.gz 或tar -xvf pslibrary.0.3.1.tar.gz 不同版本的PSlibrary 可以看ChangeLog 文件 解压以后进入文件夹,打开QE_path 文件 PWDIR=' path of qe ' 这里填入QE 的安装路径:例如 PWDIR='/ home/abc/install/qe ' 这里注意在qe这个文件夹下要有bin文件夹,bin文件夹下要有编译好的ld1.x 到这里就准备好需要的文件了,接下来需要使用mpirun 来编译需要的赝势库。 在编译之前补充一下基本知识: 相信大家开始接触的时候和我一样对这个文件夹下的这些pz,pbe,paw,us 等等比较懵。我在这里简单说一下,如果大家知道这些是什么了可以跳过这一部分,直接看下面的编译部分: 首先区分两个词一个是 赝势 ,另一个是 交换关联函数 。 赝势 是用来在保证计算精度的基础上减少计算量的,而 交换关联函数 是用来弥补单电子假设中对多电子相互作用估计不精确的缺陷从而达到提到计算精度的作用。 我们经常听到的模守恒赝势(NC ),投影缀加平面波 (PAW),超软赝势(USPP),这是赝势。 而交换关联函数,主要有局域密度近似(LDA),广义梯度近似(GGA) 广义梯度近似中不同的科学家做出了不同的泛函就有,PBE,PW91。 具体命名规则大家可以参照如下官网链接: http://www.quantum-espresso.org/pseudopotentials/naming-convention 链接内容如下: NAMING CONVENTION FOR THE PSEUDOPOTENTIAL Naming convention for UPF PP files: atomic_symbol.description.UPF description = field3- field5 ( =optional, fields are separated by a dash except the last one) Table of description fields and of their meaning: FIELD 1 (OPTIONAL) rel: full-relativistic FIELD 2 (OPTIONAL) starNl: one core-hole in Nl state starhNl: half core-hole in Nl state (Nl: 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d 6s 6p) FIELD 3 One among the following pz: Perdew-Zunger (LDA) exch-corr vwn: Vosko-Wilk-Nusair (LDA) exch-corr pbe: Perdew-Burke-Ernzerhof (PBE) exch-corr blyp: Becke-Lee-Yang-Parr (BLYP) exch-corr pw91: Perdew-Wang 91 gradient-corrected functional tpss: Tao-Perdew-Staroverov-Scuseria (TPSS) meta-GGA coulomb: Coulomb bare -Z/r potential FIELD 4 (OPTIONAL) Any meaningful combination (i.e. sp) of: s: semicore state s in valence p: semicore state p in valence d: semicore state d in valence f: valence f state in core n: nonlinear core-correction FIELD 5 ae: All-Electron (no pseudization) mt: Martins-Troullier bhs: Bachelet-Hamann-Schlueter and derived vbc: Von Barth-Car (direct fit) van: Vanderbilt ultrasoft rrkj: Rappe Rabe Kaxiras Joannopoulos (norm-conserving) rrkjus: Rappe Rabe Kaxiras Joannopoulos (ultrasoft) kjpaw: Projector Augmented Wave (Kresse-Joubert paper) bpaw: Projector Augmented Wave (original Bloechl recipe) FIELD 6 (OPTIONAL) Free field, used to distinguish different versions of the same PP or to identify the author(s). 以上内容来自官网。 这里回到我们pslibrary编译: 你会发现, 解压以后文件夹下的名字大多是交换关联函数,那么我们怎么选择赝势呢? 赝势要在make_ps 文件中选择。 这里举个栗子。 --首先我们知道我们想要什么赝势; 例如:我想要模守恒赝势加LDA交换关联函数 首先要打开make_ps 文件,在这个文件里我们可以选择赝势 如下(截出一部分): ---------------------------------------------------------------------- 。。。 。。。 。。。 # # These two files generate PAW and US PPs for all elements. These are # high accuracy - high kinetic energy cut-off PPs. # #. ../paw_ps_high.job #. ../us_ps_high.job # # These two files generate additional PAW and US PPs for some elements. # These are less accurate PP than the previous one but require # lower kinetic energy cut-off or have less projectors or less semicore # states. # #. ../paw_ps_low.job #. ../us_ps_low.job # Uncomment the following line to generate the old pslibrary 0.3.1 PPs. # #. ../paw_ps_collection.job #. ../us_ps_collection.job # Uncomment the following line to generate the NC-PPs. Be very careful # these PPs are completely untested. # # . ../nc_ps_collection.job (NC在这里) 。 。。 。。。 。。。 ------------------------------------------------------------------------------- 首先,去掉前面的井号,然后保存退出。 到pz文件夹下,运行../make_ps 命令,赝势开始编译。(前提是需要mpirun可以使用) 编译解释pz文件夹下的PSEUDOPOTENTIALS 文件中就是你想要的赝势。 总结一下: 1)下载PSlibrary1.0.0 或PSlibrary0.3.1 2)解压 3)修改QE_path中的路径 4)修改赝势类型 5)进入交换关联文件夹执行../make_ps
赝势相关 http://cms.mpi.univie.ac.at/vasp/vasp/pseudopotential_generation_package.html The pseudopotential generation package consists of two separate programs :the first one is called rhfsps and generates the l dependent pseudopotentials, the second one called fourpot3 prepares the pseudopotentials for VAMP and creates the POTCAR file, which can be used by VAMP. http://www.physics.rutgers.edu/gbrv/ This site hosts the GBRV pseudopotential library , a highly accurate and computationally inexpensive open source pseudopotential library which has been designed and optimized for use in high throughput DFT calculati-ons. https://www.vasp.at/index.php/news/36-highlights/100-new-release-paw-datasets After long and careful consideration we have decided to release a new set of POTCAR files covering the periodic table. This includes GW potentials for almost all elements. http://kitchingroup.cheme.cmu.edu/dft-book/dft.html 《 Modeling materials using density functional theory 》 http://blog.sciencenet.cn/blog-567091-796833.html GGA+U计算的时候除了在INCAR中设置LDAU LDAUTYPE LDAUL LDAUU LDAUJ等不需要设置其他,POTCAR中的赝势加和不加U的时候是一样的。