home/categories/health-fitness/jinzhezenggroup-computational-chemistry-agent-skills-quantum-chemistry-dft-vasp-relax-skill-md
health-fitnessbusiness
relax
Prepare VASP geometry-relaxation input tasks from a user-provided structure and essential DFT settings. Use when the user needs ionic or cell-coupled relaxation and requires explicit ISIF-driven relaxation intent mapping, INCAR generation, and POTCAR mapping instructions.
maintainer
jinzhezenggroup
آخر تحديث 3/23/2026
النجوم
32
التفرعات
10
quick start
Installation and usage
Prepare VASP geometry-relaxation input tasks from a user-provided structure and essential DFT settings. Use when the user needs ionic or cell-coupled relaxation and requires explicit ISIF-driven relaxation intent mapping, INCAR generation, and POTCAR mapping instructions.
التثبيت
$ install --globalskills.sh
الاستخدام
بعد التثبيت، يمكنك استخدام هذه المهارة بتشغيل الأمر التالي في الطرفية:
skills use relax