Hi Hari Paudyal.
Thanke for your suggestion! it's very usefull. but the ifc.q2r file has already
exist.
shaofei wang
-----Original Messages-----
From:"Hari Paudyal via users" <[email protected]>
Sent Time:2021-08-19 10:08:31 (Thursday)
To: "Quantum ESPRESSO users Forum" <[email protected]>
Cc:
Subject: Re: [QE-users] [External Email] Re: EPW error>>kgmap
Hi ShaoFei Wang,
It looks like you do not have an interatomic force constant file (file name
should be ifc.q2r) saved in the 'save' directory where you have dyn and dvscf
files.
For the EPW related problems, I would recommend posting on
https://forum.epw-code.org/ and an expert will definitely help you out.
Best,
Hari Paudyal
SUNY Binghamton University
On Wed, Aug 18, 2021 at 10:01 PM 王绍菲 <[email protected]> wrote:
Hi Paolo
This problem was missed when i changed the q points number in phonon
calculation. but i confront with another problems
Symmetries of small group of q: 12
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
97679.479533954713 98317.490504130779
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine dynmat_asr (1):
inconsistent data
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
i think this must be some erro in my save file. but i use the pp.py in epw_mob
file to produce the save file.
All the files in my save folder are shown in the Attach files.
thanks for your attention!
-----Original Messages-----
From:"Paolo Giannozzi" <[email protected]>
Sent Time:2021-08-18 14:21:33 (Wednesday)
To: "Quantum ESPRESSO users Forum" <[email protected]>
Cc:
Subject: Re: [QE-users] EPW error>>kgmap
Please provide an example.
Paolo
Il mar 17 ago 2021, 10:49 王绍菲 <[email protected]> ha scritto:
Did some one know this problem in epw?
when i calculate the elph, i confront with this questions
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.37s CPU 0.60s WALL ( 1 calls)
Symmetries of Bravais lattice: 12
Symmetries of crystal: 12
Reading interatomic force constants
end of file reached, tag GEOMETRY_INFO not found
At line 1013 of file /srv/softwares/q-e-qe-6.7.0/q-e/upflib/xmltools.f90
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker,
possibly use REWIND or BACKSPACE
Thanks alot, hoping to recive letters.
--
Best!
ShaoFei Wang
E-mail: [email protected]
Tel:+8617812085251
Address: A1-4F-433 room, No.1, Zhongziyuan road, Dalang, DongGuan, Guangdong
province, China
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Large attachments send from ihep.ac.cn
save.rar (126MB, Expiry Date: 2021-08-26 09:58)
View download information
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--
Best!
ShaoFei Wang
E-mail: [email protected]
Tel:+8617812085251
Address: A1-4F-433 room, No.1, Zhongziyuan road, Dalang, DongGuan, Guangdong
province, China_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
