[QE-users] [External Email] Re: EPW error>>kgmap

[王绍菲]

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" <users at lists.quantum-espresso.org>
Sent Time:2021-08-19 10:08:31 (Thursday)
To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
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 <wangshaofei at ihep.ac.cn> 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" <p.giannozzi at gmail.com>
Sent Time:2021-08-18 14:21:33 (Wednesday)
To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
Cc:
Subject: Re: [QE-users] EPW error>>kgmap


Please provide an example.


Paolo


Il mar 17 ago 2021, 10:49 王绍菲 <wangshaofei at ihep.ac.cn> 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: wangshaofei at ihep.ac.cn

Tel:+8617812085251

Address: A1-4F-433 room, No.1, Zhongziyuan road, Dalang, DongGuan, Guangdong province, China

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--





Best!




ShaoFei Wang

E-mail: wangshaofei at ihep.ac.cn

Tel:+8617812085251

Address: A1-4F-433 room, No.1, Zhongziyuan road, Dalang, DongGuan, Guangdong province, China
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