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Dear Dr. Liu
I recently tried to do AIMD with CP-VASP (version 2), it always reported an error after runing for a while:
ERROR FEXCP: supplied Exchange-correletion table is too small, maximal index …
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环境：两台iPhone手机，手机A(发送端)开热点，手机B(接收端)连上A开的热点，手机A的发送程序通过udp给手机B的接收程序不断发数据。
测试1：
测试高带宽，手机端A不限速
经测试不同的START_SEND_BITRATE对带宽预测值有影响，测试数据如下：
START_SEND_BITRATE: 3200K 最终预测带宽3572Kb
START_SEND_…
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Hi.
I am facing an unexpected discrepancy in the energy RMSE when the data set normalization is not used:
Energy RMSE **with** data set normalization: 1.5 meV/atom
Energy RMSE **without** data se…
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Hello ,i am m trying to integrate our learning-based algorithms into the ccp,but i meet some problem.
it is the AIMD demo , and the only different part from the origin demo in line 20(self.actor = …
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Hi TDEP developer,
I plotted the phonon dispersion, but the result shows flat bands between high-symmetry points. Could you please suggest to me how to fix this problem?
My details of calculatio…
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Hello everyone,
I am seeking help to improve my training process. I have worked for Silicon as an example, and I want to enhance prediction accuracy. Here are the details of my training setup.
I u…
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We currently have servers which have rate limits. We'd prefer to keep these, since at a certain level they're useful for enforcing good development practices. Right now, our backoff policy is randomiz…
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NWChem has QM/MM capabilities that allow one to optimize the positions of all atoms (QM, Link atoms, MM Solute, and Solvent). When running a dynamics simulation with the QM/MM module the time evolutio…
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Dear Samuel,
I have been very interested in your research regarding "force rdf" calculations and implemented my own version to postprocess reaction properties from AIMD simultions in VASP. Your code …