UT theoretical chemistry code forum

According to my experience, this is related to your compilation, and you should change another intel compiler.

Can you tell me how to accelerate my calculation? Which part of atoms should be fixed? And What is soft modes?

Thanks very much, professor. You help me so much as before.

Hi Professor,

I am working on a ferromagnetic system. Although it can converge to Ediff=-0.05, it can not converge to Ediffg=-0.01. I have tired several methods including changing its height of molecular, fixing some atoms, improving EDIFF criterion from 1E-5 to 1E-7 and decreasing POTIM from 0.3 ...

Dear professor,
Thank you very very much. But Is the criteria enough to calculate phonon? I find Ediffg is always very, very low as the online instruction shows. And, I have other two questions, can you give me some advice?
Firstly, when i do geometrical optimization, should the ADDGRID = .TRUE. and ...

I want to calculate phonons 0.0.

Dear professor,
I firstly used IBRION=1, however, it did not work, whose energy changed by 0.1 meV as well (See attachment). Therefore, i turned to IBRION=2 to seek a lower state.
Then, how can i improve performance？
Thanks for suggestion.
Yidan Wei

Here are input attachments.

Dear professor,
When i did a calculation, I found it was impossible to attain Ediffg=-0.0001. Many methods had been used to improve the performance, such IBRION=1/2 and improving EDIFF (See att[attachment=0]OUTCAR.rar[/attachment]achment). However, it seemed to exist the limit of converge. Can you ...

Thanks for your help. Does the number of images make it hard to converge?

here is the one with INVCURV=0.002. However, forces are still hard to converge......

Dear professor,
Thanks for your advice, systems converged with Ediffg=-1. Please see attachment (Ediffg=-1)
However, when i continued to calculate with Ediffg=-0.02. Please see attachment (Ediffg=-0.02). It was hard to converge. If i reduce the INVCURV parameter, can this criterion be reach?
Yidan Wei

Dear professor,
Thanks for your help.
I follow your advice today,here are forces of images,
$ ./nebef.pl
0 0.017443 -1139.628900 0.000000
1 1.104287 -1137.882100 1.746800
2 0.935224 -1137.566200 2.062700
3 0.810268 -1138.500700 1.128200
4 0.018839 -1139.870200 -0.241300
$ ./nebef.pl
0 0 ...

Dear professor,
I agree with you. However, i find the formation energy cannot converge to a ideal value, if the system are not cubic such as gallium oxide ,and charged with more than three electrons by 66% monopole correction (Lany‘s method). Is there anything wrong？
Yidan Wei

Dear professor,
I am doing the movement of silicon vacancy. However, it seems systems are chaos during the movement (see in 01 02 03) and forces are hard to converge. Can you help me to tell me the reason?
Thanks for your help and support.
Yidan Wei