[Pw_forum] still can not get the modes with the dynmat.x
xu yuehua
njuxuyuehua at gmail.com
Tue Nov 20 10:18:33 CET 2007
i use dynmat.x to add lo-to split ,and want to get the new frequencies and
modes, and only the frequencies is present .
my infile now:
&input
fildyn='/raid/xyh/pwscf/fourringwater/pho_scf_relax_fromlqf_via_vaspz/*.dynG',
asr='one-dim',
q(1)=0,q(2)=0,q(3)=12,
filout= 'dynmat.out'/
but there is not dynmat.out .only the file like pwscf.sh.o8645
and in pwscf.sh.o8645
there is :
ue Nov 20 17:29:58 CST 2007
Reading Dynamical Matrix from file
/raid/xyh/pwscf/fourringwater/pho_scf_relax_fromlqf_via_vaspz/fourringwater.dynG
asr rotation axis in 1D system= 3
Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.815659E-01
Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.697493E-01
Polarizability (A^3 units)
multiply by 0.971817 for Clausius-Mossotti correction
5.625414 0.000658 0.000133
0.000658 5.624128 0.000114
0.000133 0.000114 8.860593
IR cross sections are in (D/A)^2/amu units
# mode [cm-1] [THz] IR
1 0.00 0.0000 0.0000
2 0.00 0.0000 0.0000
3 0.00 0.0000 0.0000
4 0.00 0.0000 0.0000
5 49.16 1.4738 0.0064
6 63.88 1.9151 0.0043
7 68.56 2.0554 0.0016
8 106.29 3.1865 0.0002
9 156.91 4.7040 0.0002
10 252.93 7.5826 0.2436
11 254.66 7.6344 0.4708
12 257.93 7.7324 0.6958
13 564.27 16.9163 0.4540
14 631.40 18.9287 0.1605
15 632.64 18.9659 1.7223
16 633.03 18.9777 1.8109
17 705.34 21.1455 1.3172
18 750.19 22.4900 3.3584
19 750.80 22.5084 3.3466
20 793.99 23.8030 0.0001
21 854.32 25.6117 3.6181
...........
no mode ! .i am puzzled .and where is my error ?
--
Xu Yuehua
physics Department of Nanjing university
China
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