qingyawang

Sorry, I missed an image of the job information which shows that the job only uses one node. 

Thank you for your advice. After talking to the server supporter, I managed to assign 4 processes to each of the four nodes of the application by adding the -machinefile...

Hi Shankar, Thank you for your advice. I tried to get information about the CPU architecture of the compute node in question, however unfortunately I don't have access to it....

Hi Shankar, Thank you for your advice. I am still having some trouble with the frequency calculations. For my system, which contains a total of 42 atoms, only 7 atoms...

Thanks for the correction, and based on your suggestion, I've added the symmetries none and useConstraints yes, do you think the following input file is OK? #---------Pseudopotentials----------- ion-species GBRV/$ID_pbe.uspp elec-cutoff...

Hi Shankar, Thanks for your previous help, I have a new problem in the calculations. In my calculation system (Cu100 surface adsorption), when I set elec-smearing Gauss 0.003675, the resulting...

Hi Shankar, Thanks for your previous help, I have encountered the following confusion in energy calculations and would like your guidance. For protonation reaction in electrochemistry: CO* + H+ +...