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 <[email protected]> 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 > [email protected] > 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/
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