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Error occurs when NEB calculation runs with DFT-D3
Date: 2019/02/18 17:21
Name: Kunihiro Yananose   <ykunihiro@snu.ac.kr>

Dear Developers,

Hello.
Recently, I tried to do the NEB calculation. But Openmx stopped with mpi error message "... signal 11 (Segmentation fault)" without any Openmx internal error message.
So I ran a NEB example file C2H4_NEB.dat adding an options of my calculation to find out the cause of error. Then I found that NEB calculation causes an error with the DFT-D3.

Just adding 4 lines as follows into the example files C2H4_NEB.dat and Si8_NEB.dat,

scf.dftD on
version.dftD 3
DFTD3.damp bj
DFTD.Unit AU

the same error can be reproduced.

this error may be caused by my compilation or by a bug in the code.
Could you please confirm and solve the error? thank you.


Sincerly,
Kunihiro Yananose
メンテ
Page: [1]

Re: Error occurs when NEB calculation runs with DFT-D3 ( No.1 )
Date: 2019/02/24 19:16
Name: Naoya Yamaguchi

Hi,

I have reproduced your case, and found a solution to it. Please modify line 82 of "neb_run.c" as follows:

/* Disabled by N. Yamaguchi ***
if(dftD_switch==1) DFTDvdW_init();
* ***/

/* Added by N. Yamaguchi ***/
if (dftD_switch==1){
if (version_dftD==3){
DFTD3vdW_init();
} else if (version_dftD==2){
DFTDvdW_init();
}
}
/* ***/

However, I couldn't get convergence in 100 MD steps for "C2H4_NEB.dat".

Regards,
Naoya Yamaguchi
メンテ
Re: Error occurs when NEB calculation runs with DFT-D3 ( No.2 )
Date: 2019/03/05 13:57
Name: Kunihiro Yananose  <ykunihiro@snu.ac.kr>

Dear Naoya Yamaguchi,

Thank you for the solution. Your solution seems to be correct.

On the other hand, my own calculation takes about 1.5 times longer time for each NEB steps than the calculation without DFT-D3. In my guess, there may be another issue of convergence or compatibility in NEB + DFT-D3 calculation.

Sincerely,
K. Yananose
メンテ

Page: [1]

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