Eigenvectors after division by SQRT(mass)' in OUTCAR. Use 'NWRITE=3' in INCAR. Exiting…

[kylekk01]

I am learnt some knowledge by VASP_raman.py. Some questions were happened, and I hope I can ask for you.

When I do this app, it was showed this type, [get_modes_from_OUTCAR]: ERROR Couldn't find 'Eigenvectors after division by SQRT(mass)' in OUTCAR. Use 'NWRITE=3' in INCAR. Exiting…, while my INCAR has typed it. It made me confused. I hope get some hand. THANKS!

Sincerely,
Kyle
China University of Geoisence, Beijing, China

INCAR

SYSTEM=Al_garnet
ISTART=0
EDIFFG = -0.01
EDIFF=1E-7
IBRION=6
NSW=300 # change
ISMEAR=0
SIGMA=0.05
PREC=ACCURATE
ISIF=2
LREAL=A
NFREE = 2
NWRITE =3
LEPSILON=T

[summitcheese]

Hi, I met the issues as same as yours, and how did you solve the problem?

[kylekk01]

One possible reason is should set the IBRION as 5, you can try it.

[summitcheese]

Thanks a lot, and I will try it as you said. 发送自 Windows 10 版邮件应用 发件人: kylekk01 发送时间: 2020年12月11日 11:21 收件人: raman-sc/VASP 抄送: summitcheese; Comment 主题: Re: [raman-sc/VASP] Eigenvectors after division by SQRT(mass)' in OUTCAR. Use 'NWRITE=3' in INCAR. Exiting… (#8) One possible reason is should set the IBRION as 5, you can try it. — You are receiving this because you commented. Reply to this email directly, view it on GitHub, or unsubscribe.

[summitcheese]

Here is anther issues when I set NWRITE=3 in INCAR as listed in figure. And I want to know how to produce lots of OUTCAR.phon as OUTCAR.0001.-1.out. could you help me, thanks a lot! 发送自 Windows 10 版邮件应用 发件人: kylekk01 发送时间: 2020年12月11日 11:21 收件人: raman-sc/VASP 抄送: summitcheese; Comment 主题: Re: [raman-sc/VASP] Eigenvectors after division by SQRT(mass)' in OUTCAR. Use 'NWRITE=3' in INCAR. Exiting… (#8) One possible reason is should set the IBRION as 5, you can try it. — You are receiving this because you commented. Reply to this email directly, view it on GitHub, or unsubscribe.

[mimisee]

I am learnt some knowledge by VASP_raman.py. Some questions were happened, and I hope I can ask for you.

When I do this app, it was showed this type, [get_modes_from_OUTCAR]: ERROR Couldn't find 'Eigenvectors after division by SQRT(mass)' in OUTCAR. Use 'NWRITE=3' in INCAR. Exiting…, while my INCAR has typed it. It made me confused. I hope get some hand. THANKS!

Sincerely,
Kyle
China University of Geoisence, Beijing, China

INCAR

SYSTEM=Al_garnet
ISTART=0
EDIFFG = -0.01
EDIFF=1E-7
IBRION=6
NSW=300 # change
ISMEAR=0
SIGMA=0.05
PREC=ACCURATE
ISIF=2
LREAL=A
NFREE = 2
NWRITE =3
LEPSILON=T

您好，我计算Bulk Si的例子没有问题，但是算自己的结构碰到的问题和你一样，我试了DFPT和有限位移两种方法，并且算声子过程中都设置了NWRITE=3，但是还是会报这个错误，请问有解决办法吗？我用有限位移方法设置了IBRION=5，问题也存在。谢谢！

[fequinteros]

Hi, i have the same problem, to solve it a set LEPSILON = F . So, first you compute the Eigenvectors and then compute another calculation with IBRION, NWRITE in default and LEPSILON = T. That give you the tensor. So in order to calculate the Ramman you merge both results.

[nomaaan]

Change these four lines into following. (in .py code). Mainly in parseModes function. It will work

Previous --

    if "Eigenvectors after division by SQRT(mass)" in line:
        outcar.readline() # empty line
        outcar.readline() # Eigenvectors and eigenvalues of the dynamical matrix

New-

    if "Eigenvectors and eigenvalues of the dynamical matrix" in line: