Storm's Storehouse

¶乙醇分子的结构优化 ¶INCAR 1234567SYSTEM = ethanolISMEAR = 0 #Gaussian ismear, for insulatorSIGMA = 0.01NSW = 200IBRION = 2 #OptimizarionPOTIM = 0.01 #a little conservative step ¶KPOINTS 12345K-POINTS0Gamma1 1 10 0 0 ¶POSCAR 1234567891011121314151617Title1.0 4.8082499504 0.0000000000 0.0000000000 0.0000000000 4.8082499504 0.0000000000 0.0000000000 0.0000000000 4.8082499504 O C H 1 2 6Direct 0.747990456 0...

Rocks could save the world (Yes, rocks) The Canary Islands are home to Mount Teide, one of the world’s largest active volcanoes. Capable of spewing tens of millions of cubic meters of lava in a single eruption, Teide’s destructive power is nothing to scoff at . But there may be a way to use the basalt rock inside Teide to save humanity. That’s right—blowing up this volcano could offset Earth’s emissions for the foreseeable future. Obviously, destroying an ancient volcano is not a good id...

What staying up all night does to your brain You’re just one Roman Empire history final away from a relaxing spring break. But you still have so much to study! So you decide to follow in the footsteps of many students before you and pull an all-nighter. When you stay up all night, you’re fighting against your body’s natural circadian rhythms. These are the cyclical changes that virtually all living things experience over the course of a 24-hour period—such as sleeping and waking—and they’re h...

单点能计算又叫做静态计算，计算时不会优化结构 INCAR 12345678SYSTEM = OISMEAR = 0 #绝缘体系ISMEAR = 0SIGMA = 0.01ISPIN = 2 #氧气是顺磁性分子，ISPIN = 2开启自旋MAGMON = 2*2 #设置磁矩#IBRION = 2 确定计算过程中晶体结构如何变化的参数，不设置使默认IBRION = -1，IBRION =2为共轭梯度算法#NSW = 10 离子步10步 POSCAR 12345678910O1.07.5 0.0 0.00.0 8.0 0.00.0 0.0 8.9 #三斜的格子打破对称性，symmetry broken solution！！！O2Cartesian0.0 0.0 0.00.0 0.0 1.2074 KPOINTS 12345K-POINTS 0Gamma 1 1 1 0 0 0 运行mpirun -n 8 vasp，正常结束，OUTCAR的部分信息如下，显然，单点计算的结果并不可靠 #mjx-7e3746f8{ display:co...

2025年4月AMD平台下VASP的编译安装 ¶WSL2安装 本次安装选择的Ubuntu作为发行版，使用人数较多，解决方案较多 更新源 1sudo apt update ¶安装编译器 ¶AOCC 下载aocc-compiler-5.0.0.tar，解压 1234tar -xvf aocc-compiler-5.0.0.tar #解压cd aocc-compiler-3.2.0 #进入目录install.sh #如果没有可执行权限请赋予可执行权限, chmod +x install.shsource .setenv_AOCC.sh #这一行可以写入~/.bashrc，然后source ~/.bashrc，刷新一下环境变量 ¶AOCL 下载AOCL 5.0 binary packages compiled with AOCC 5.0 123tar -zxvf XXX.tar.gz #解压tar.gz包，如果报错请查询Linux下的解压命令，up记不太清了、、、 cd XXXinstall.sh -t /home/XXX #安装，可以指定安装目录，up安装在/home目录下的某个文...

这几天高强度学习VASP第一性原理计算，越来越上头了，尽管还不能figure out每一个参数的含义，但是大概已经弄懂一些简单算例的思路了。 上午终于也是向老师交流完实验室的事，有一种如释重负的感觉。 中午意外地抢到了五一去北京的票，终于能和老同学相见了～😜 下午又是、、、仪器分析实验，D A M N! 极度缺乏ATP的大脑拖着我，稀里糊涂的弄完高效液相色谱实验，回到图书馆美美地睡了一觉，起床又继续学VASP😇 春日宴，绿酒一杯歌一遍～

¶THE ERA OF MIGHT MAKES RIGHT In the MAGA vision of the national interest, America will be more like Russia, China, and Iran. (BY GEORGE PACKER) The best way to dismantle the federal government, then repurpose it as a tool of personal power and ideological warfare, is to start with the soft targets. Entitlements and defense, which comprise more than half of federal spending and a large share of its fraud and waste, enjoy too much support for Elon Musk to roll them up easily. But nothi...

¶Ireland’s Contribution to English Nearly everyone knows that countries such as the United Kingdom, the United States of America, Canada, Australia, and New Zealand are primarily English-speaking countries; that is, English is the mother tongue used in these countries. What is less well known is that English is also the mother tongue in countries such as the Republic of Ireland (officially called Eire), Barbados, Jamaica, Trinidad, and Guyana. Among these latter few, the Irish have made con...

使用for循环批量创建文件夹 1for i in {2..9}; do cp 0.01 0.0$i -r ; done 使用sed命令不打开文件而进行替换 1sed '3s/0.01/0.02/g' ICNAR 对第三行(3)出现的所有0.01(g,全局替换)进行替换(s表示替换操作)，替换为0.02，只输出替换后的结果 sed ‘3/0.01/0.02/g’ INCAR > INCAR最后什么也没有 加上-i参数可以直接进行编辑 结合for循环和sed批量命名 1234567891011[storm@cachyos-x8664 ex03]$ for i in *; do sed -i "3s/0.05/$i/g" $i/INCAR ; done[storm@cachyos-x8664 ex03]$ grep SIGMA */INCAR0.01/INCAR:SIGMA = 0.010.02/INCAR:SIGMA = 0.020.03/INCAR:SIGMA = 0.030.04/INCAR:SIGMA = 0...

如题，记录一下在计算时遇到的各种报错 ¶2025.05.14 12345678910111213141516 -----------------------------------------------------------------------------| || EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### || E R R R R O O R R ### ### ### || E R R R R O O R R ### ### ### || EEEEE RRRRRR RRRRRR O O RRRRRR ...