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各位老师,我正在计算一个200多原子的体系,想要加快一下计算速度,所以我想设置INCAR中ENCUT的值等于POTCAR里面的ENMAX值。 求助老师,在计算单原子Fe的过程中,测试ENCUT过程中,ENCUT变换所得到能量不收敛,关键是我只有C、N、Fe,ENMAX=400eV , 求教各位老师原因,计算化学公社 请问大家,VASPWIKI上写到如若进行晶胞的优化,则要设置ENCUT=ENMAX的1.3倍,否则会有Pulay stress导致的问题。看到很多文献VASP计算中涉及碳基掺杂二维单层催化剂都用了EN.,计算化学公社
vasp.at官网有提到,VASP的默认截断能体现在POTCAR中的ENMAX,请问若有多个元素则默认截断能是多个元素的 [/backcolor]ENMAX的和还是取最大值?若要手动设置截断能,是要从结.,计算化学公社 “第5届北京科音CP2K第一性原理计算培训班” 将于12月20至23日于北京举行。这是从头开始全面、系统、深入学习极为流行、非常强大和速度极快的CP2K程序和第一性原理计算的背景知识,从而顺利上手研究的不可错过的机会,如同第一性原理计算和CP2K使用的驾校!报名正在进行中,请点击此链接查看. 做截断能测试,测试结果如下主要的疑惑在于,体系中有一个掺杂的Li原子,POTCAR的ENMAX是499,是体系中所有元素ENMAX最大的了,结构优化的时候我设置的ISIF=3,原子位.,计算化学公社
在看W中He行为模拟的VASP文章时,大多数文章截断能取的350eV,但是He元素POTCAR文件中ENMAX都大于400eV,这是为什么?我看有的教程里说对于多元素体系要取最大的那个ENMAX.,计算化学公社
我在用vasp进行收敛测试时 (k=1),能量总是小幅度增大,结果统计和输入文件已经传上去,请大家帮忙看下什么原因,谢谢. 在Gaussian中计算单点时会用高一个档次的标准计算能量,而在优化结构时用较低的标准。那么VASP有没有这个说法?因为平面波的“基组”大小是由截断能ENCUT决定的,但结构优.,计算化学公社
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