Search found 52 matches

Fri Jul 31, 2020 7:11 am
Forum: VTSTTools
Topic: EDWAV error only when using VTST (VASP 5.4.1)
Replies: 4
Views: 16813

Re: EDWAV error only when using VTST (VASP 5.4.1)

According to my experience, this is related to your compilation, and you should change another intel compiler.
Mon Dec 03, 2018 9:11 am
Forum: VTSTTools
Topic: Convergence Problem
Replies: 3
Views: 12222

Re: Convergence Problem

Can you tell me how to accelerate my calculation? Which part of atoms should be fixed? And What is soft modes?
Sun Dec 02, 2018 12:47 pm
Forum: VTSTTools
Topic: Convergence Problem
Replies: 3
Views: 12222

Re: Convergence Problem

Thanks very much, professor. You help me so much as before.
Fri Nov 30, 2018 1:33 pm
Forum: VTSTTools
Topic: Convergence Problem
Replies: 3
Views: 12222

Convergence Problem

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 to...
Fri Apr 20, 2018 2:22 am
Forum: VTSTTools
Topic: Does there exist the limit of convergence
Replies: 6
Views: 15315

Re: Does there exist the limit of convergence

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...
Thu Apr 19, 2018 5:58 am
Forum: VTSTTools
Topic: Does there exist the limit of convergence
Replies: 6
Views: 15315

Re: Does there exist the limit of convergence

I want to calculate phonons 0.0.
Thu Apr 19, 2018 3:06 am
Forum: VTSTTools
Topic: Does there exist the limit of convergence
Replies: 6
Views: 15315

Re: Does there exist the limit of convergence

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
Thu Apr 19, 2018 1:25 am
Forum: VTSTTools
Topic: Does there exist the limit of convergence
Replies: 6
Views: 15315

Re: Does there exist the limit of convergence

Here are input attachments.
Thu Apr 19, 2018 1:08 am
Forum: VTSTTools
Topic: Does there exist the limit of convergence
Replies: 6
Views: 15315

Does there exist the limit of convergence

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 g...
Mon Apr 09, 2018 4:42 am
Forum: VTSTTools
Topic: the system is in chaos
Replies: 8
Views: 18765

Re: the system is in chaos

Thanks for your help. Does the number of images make it hard to converge?
Sun Apr 08, 2018 10:56 am
Forum: VTSTTools
Topic: the system is in chaos
Replies: 8
Views: 18765

Re: the system is in chaos

here is the one with INVCURV=0.002. However, forces are still hard to converge......
Sun Apr 08, 2018 2:00 am
Forum: VTSTTools
Topic: the system is in chaos
Replies: 8
Views: 18765

Re: the system is in chaos

Dear professor,
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
Wed Apr 04, 2018 2:30 am
Forum: VTSTTools
Topic: the system is in chaos
Replies: 8
Views: 18765

Re: the system is in chaos

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 0.017443 -1139...
Tue Apr 03, 2018 12:27 pm
Forum: VTSTTools
Replies: 3
Views: 12839

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
Tue Apr 03, 2018 2:11 am
Forum: VTSTTools
Topic: the system is in chaos
Replies: 8
Views: 18765

the system is in chaos

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