Phonon code mainly written in python. Phonopy user documentation is found athttp://phonopy.github.io/phonopy/ Installation Seehttps://phonopy.github.io/phonopy/install.html. Mailing list for questions Usual phonopy questions should be sent to phonopy mailing list (https://sourceforge.net/p/phonopy...
Phonopy-Spectroscopy is a project to add the capability to simulate vibrational spectra to the Phonopy code.[1] The software package consists of a Python module,spectroscopy, along with a set of command-line scripts for working with output from Phonopy and VASP. ...
我用g-c3n4这种二维材料的cif在vesta中生成了POSCAR文件，然后使用phonopy扩胞，但是扩胞出来却有20个...
在centos系统下的base环境中安装 phonopy ,出现这样的提示：Installed /home/wmg/anaconda3/lib/python3...
Download the source code at https://pypi.python.org/pypi/phonopy and extract it: $tar xvfz phonopy-1.11.12.31.tar.gz$cdphonopy-1.11.12.31 The other option is using git to clone the phonopy repository from github: $gitclonehttps://github.com/atztogo/phonopy.git$cdphonopy ...
各位高手好，是不是结合VASP的Phon code和Phonopy code的原理类似啊？请问这两者哪个比较好，两者主要差异...
在00*文件夹下准备静态计算的输入文件,并进行静态计算。 2使用phonopy计算力常数 所有00*文件夹下的静态计算都结束后,在phono文件夹下,使用phonopy计算力常数(FORCE_CONSTANTS) phonopy -f 001/vasprun.xml 002/vasprun.xml 使用vaspkit生成KPATH.phonopy (echo 305 | vaspkit),作为band.conf文件,用phonopy画出声...
Phonopy-Spectroscopy is a project to add the capability to simulate vibrational spectra to the Phonopy code.[1] The software package consists of a Python module,SpectroscoPy, along with a set of command-line scripts for working with output from Phonopy and VASP. ...
用phonopy算固体能带时高对称点路径怎么取? 用vasp+phonopy算 srtio3--Pm3m srO(SrTiO3)---P4mmm SrO(SrTiO3)2---I4/mmm 三种物质的能带时,高对称点路径怎么取,书写格式没弄懂 请给出一个band=0.0 0.0 0.0 0.0 0.5 0.0 ...这样的一个例子和解释。多谢!!
1.Theoreticalbackground TheHelmholtzfreeenergyattemperatureTandconstantvolumeVisgivenby E0(V)——TheenergyofgroundstateatT=0K(VASPdirectly);Fel(V,T)——Thermalelectroniccontributiontofreeenergy;Fvib(V,T)——Phononfreeenergyfromlatticevibration.Thermalelectronicfreeenergy IntroducethecalculationsofelectronicDOS...