ELPH database error

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ELPH database error

Postby will » Mon Mar 04, 2019 1:38 pm

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
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
will
 
Posts: 16
Joined: Thu Feb 16, 2017 2:26 pm
Location: Beijing

Re: ELPH database error

Postby elena.cannuccia » Mon Mar 04, 2019 2:27 pm

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
elena.cannuccia
 
Posts: 16
Joined: Tue Oct 11, 2016 10:58 am

Re: ELPH database error

Postby will » Mon Mar 04, 2019 2:38 pm

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
Xiaowei Zhang
Ph.D. Student
ICQM, Peking University
Beijing, China
will
 
Posts: 16
Joined: Thu Feb 16, 2017 2:26 pm
Location: Beijing


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