Pseudopotentials do not affect symmetry. I would try to reduce the convergence threshold for both the scf and the phonon calculation
On Mon, Jan 8, 2018 at 5:16 AM, Sitangshu Bhattacharya < sitang...@iiita.ac.in> wrote: > Dear Zhishuo, > > Check your scf report file. This same mode symmetry should be mentioned > there. If it is there, replace with a proper pseudo. These things comes > when pseudos are not well tested at the initial level. > > Regards, > Sitangshu > > On Sun, Jan 7, 2018 at 9:59 PM, 黄志硕 <zhishuohu...@gmail.com> wrote: > >> Dear Quantum Espresso users, >> >> >> >> I just finished the phonon calculation at Gamma point of a material with >> T_h symmetry. But it seems that the code could not determine the mode >> symmetry as shown in the output file: >> >> >> >> ############################################################### >> >> Mode symmetry, T_h (m-3) point group: >> >> >> >> freq ( 1 - 3) = 9.1 [cm-1] --> T_u I >> >> freq ( 4 - 6) = 14.5 [cm-1] --> T_u I >> >> freq ( 7 - 9) = 48.9 [cm-1] --> T_g R >> >> freq ( 10 - 12) = 81.9 [cm-1] --> T_g R >> >> freq ( 13 - 15) = 100.1 [cm-1] --> T_u I >> >> freq ( 16 - 16) = 254.2 [cm-1] --> ? >> >> freq ( 17 - 17) = 254.2 [cm-1] --> ? >> >> freq ( 18 - 20) = 265.1 [cm-1] --> T_g R >> >> freq ( 21 - 23) = 347.7 [cm-1] --> T_u I >> >> freq ( 24 - 26) = 349.8 [cm-1] --> T_u I >> >> freq ( 27 - 27) = 350.5 [cm-1] --> A_u >> >> freq ( 28 - 28) = 394.8 [cm-1] --> ? >> >> freq ( 29 - 29) = 394.8 [cm-1] --> ? >> >> freq ( 30 - 32) = 395.2 [cm-1] --> T_u I >> >> freq ( 33 - 35) = 396.8 [cm-1] --> T_g R >> >> freq ( 36 - 36) = 398.8 [cm-1] --> ? >> >> freq ( 37 - 37) = 398.8 [cm-1] --> ? >> >> freq ( 38 - 40) = 479.4 [cm-1] --> T_g R >> >> ……. >> >> ……. >> >> ############################################################### >> >> >> >> As from above, the code could notice the point group is T_h. However, for >> the two-fold modes (16 and 17, 28 and 29, 36 and 37, actually, all the >> two-fold modes have the same problem), which seem to be E_g (or E_u) mode, >> there is no symmetry information. In stead, there is only two “?” marks. >> >> >> >> Any hint for this problem could be very welcome. >> >> >> >> Best regards >> >> Zhishuo Huang >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > ********************************************** > Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D > Assistant Professor, > Room No. 2221, CC-1, > Nanoscale Electro-Thermal Laboratory, > Department of Electrical and Communication Engineering, > Indian Institute of Information Technology-Allahabad > Uttar Pradesh 211 012 > India > Telephone: 91-532-2922000 Extn.: 2131 > Web-page: http://profile.iiita.ac.in/sitangshu/ > Institute: http://www.iiita.ac.in/ > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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