Dear All,
I want to fix the lattice parameters to optimize the structure, but i don't
know how to achieve. What should be added in input file.
Best regards,
Junjie Wang
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Dear pwscf users,
Recently, i encounter a structure with space group P63,but when i build this
structure by corresponding P63 informations it finds the space group P63/mmc,
numbers of symmetry operators is changed from 6 to 24. I want to know whether
these results are correct or not at th
Dear pwscf users
Recently i have such kind warnings. As people explained in the forum, this
warning can be ignored, if it is not present in the last steps of
self-consistency. But I got these warnings during NSCF calculations. Should I
ignore them?
Output file
total cpu time spent up
Dear pwscf users
When i genernate the pseudopotentials of Li and N atoms, respectively, i find
that the core radius of Li atom is bigger than that of N atom in original ini
file. But Why?
In general, one believes that the core radius of Li is smaller than that of
N.
Thank you ver
Dear All
I find a strange problem . the sixth qpoint generated by kpoints.x should have
no symmetry operation, but when I calculate phonon spectrum I find this qpoint
discover two symmetry operation . I don't know why it is .Could you give me
some hints on possible causes of such problem and
Dear stefano
Thank you for your answer. you say the case I have noticed . As a matter of
fact the number of qpoints generating by kpoints.x is 64 .but I don't know why
the number of qpoints calculating in q2r.out becomes 58 .Can you tell me what
the cause is . Thank you !
my kpoints.x file is
--__--__-- Message: 4 Date: Tue, 27 Feb 2007 13:05:13 +0800 (CST) From:
wangjunjie1981_0 To: pw_forum at pwscf.org
Subject: [Pw_forum] error in q2r.out Reply-To: pw_forum at pwscf.org
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Dear All
I am calculating phonon spectra,but the error emerges in q2r.out.
This is q2r.out file.
reading dyn.mat. from file
dis.dynG
macroscopic fields = T
5.93195 0.0 0.0
0.0 5.93195 0.0
0.0 0.0 5.43804
na= 1
0.91901 0.0 0.
error in q2r.out
reading dyn.mat. from file
dis.dynG
macroscopic fields = T
5.93195 0.0 0.0
0.0 5.93195 0.0
0.0 0.0 5.43804
na= 1
0.91901 0.0 0.0
0.0 0.91901 0.0
0.0 0.0 1.00306
na=
