Hi all,
I got a problem when producing ELPH databases:
______________________________________________________________________________
<---> [01] CPU structure, Files & I/O Directories
<---> [02] Y(ambo) P(ost)/(re) P(rocessor)
<---> [03] Core DB
<---> :: Electrons : 16.00000
<---> :: Temperature [ev]: 0.000000
<---> :: Lattice factors [a.u.]: 4.73187 4.09792 12.58747
<---> :: K points : 30
<---> :: Bands : 448
<---> :: Symmetries : 24
<---> :: RL vectors : 38065
<---> [04] K-point grid
<---> :: Q-points (IBZ): 30
<---> :: X K-points (IBZ): 30
<---> [05] CORE Variables Setup
<---> [05.01] Unit cells
<---> [05.02] Symmetries
<---> [05.03] RL shells
<---> [05.04] K-grid lattice
<---> [05.05] Energies [ev] & Occupations
<---> [06] == Electron-Phonon Interface: PW->Yambo Databases ==
<---> PW(ELPH) databases ...[PHONON] ...found 3 NOT Q-grid compatible
<---> ELPH databases (WRITE) | | [000%] --(E) --(X)
[ERROR] STOP signal received while in :[06] == Electron-Phonon Interface: PW->Yambo Databases ==
[ERROR] File ./SAVE//ndb.elph_gkkp_fragment_1; Variable ELPH_DW_Q1; NetCDF: One or more variable sizes violate format constraints
_____________________________________________________________________________________
It's ok for 6*6*2 k-grid. But the error is always present for 8*8*4 k-grid.
I've attached qe and yambo input and log files.
Could you help me? Thank you!
Best regards,
Xiaowei
ELPH database error
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- Location: Beijing
ELPH database error
Last edited by will on Wed Mar 20, 2019 8:29 am, edited 1 time in total.
Xiaowei Zhang
Ph.D. Student
ICQM, Peking University
Beijing, China
Ph.D. Student
ICQM, Peking University
Beijing, China
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- Posts: 24
- Joined: Tue Oct 11, 2016 10:58 am
Re: ELPH database error
Dear Xiaowei,
as far as I understand from your input files you didn't calculate el-ph matrix elements on a q grid, but just on 1 point,
is that your intention?
You should calculate DvScf and El-ph matrix elements by setting in you inputs files (ph.in and elph.in) a q grid.
So use nq1=.... , nq2 =.... , nq3= .....
Elena
as far as I understand from your input files you didn't calculate el-ph matrix elements on a q grid, but just on 1 point,
is that your intention?
You should calculate DvScf and El-ph matrix elements by setting in you inputs files (ph.in and elph.in) a q grid.
So use nq1=.... , nq2 =.... , nq3= .....
Elena
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- Posts: 31
- Joined: Thu Feb 16, 2017 2:26 pm
- Location: Beijing
Re: ELPH database error
Dear Elena,
Thanks for your reply. I used several random q-points. I calculate the El-ph matrix elements for each q-point. So you only see one point. I didn't upload input files for other q-points.
Thanks,
Xiaowei
Thanks for your reply. I used several random q-points. I calculate the El-ph matrix elements for each q-point. So you only see one point. I didn't upload input files for other q-points.
Thanks,
Xiaowei
Xiaowei Zhang
Ph.D. Student
ICQM, Peking University
Beijing, China
Ph.D. Student
ICQM, Peking University
Beijing, China