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<div class="moz-cite-prefix">is your system 0-dim ? is it fully
relaxed ?<br>
<br>
stefano<br>
<br>
On 17/12/2015 15:31, yin li wrote:<br>
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<div>Dear QE community,<br>
<br>
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I wonder if there is a rule to choose acoustic sum rule. I set
very tight convergence criterion for both pw.x (conv_thr =
1.0D-10) and ph.x(tr2_ph=1.0d-16). <br>
<br>
When I applied asr="simple", the frequencies of the first 3
modes are not equal to zero, but a relatively small negative
value. The low-frequency modes are affected, and there is no
change in frequency number of high-frequency modes.<br>
# mode [cm-1] [THz] IR<br>
1 -1.27 -0.0381 0.0000<br>
2 -1.02 -0.0306 0.0000<br>
3 -0.48 -0.0143 0.0000<br>
4 50.74 1.5212 0.0042<br>
5 66.71 1.9999 0.0031<br>
6 76.72 2.3000 0.1024<br>
7 91.30 2.7372 0.0605<br>
8 92.44 2.7712 0.2996<br>
9 102.29 3.0666 0.2928<br>
10 107.09 3.2105 0.0402<br>
11 113.55 3.4043 0.3288<br>
12 117.59 3.5252 0.5163<br>
13 133.35 3.9977 0.0394<br>
14 136.70 4.0981 0.2142<br>
15 144.03 4.3179 0.4547<br>
16 158.41 4.7490 0.0742<br>
<br>
<br>
If I employed asr="zero-dim" , the frequencies of the first 6
modes all become 0. But I found the frequencies of all the
modes, even high-frequency modes, were varied. <br>
<br>
# mode [cm-1] [THz] IR<br>
1 -0.00 -0.0000 0.0000<br>
2 -0.00 -0.0000 0.0000<br>
3 -0.00 -0.0000 0.0000<br>
4 -0.00 -0.0000 0.0000<br>
5 -0.00 -0.0000 0.0000<br>
6 0.00 0.0000 0.0000<br>
7 40.75 1.2216 0.0265<br>
8 68.45 2.0520 0.1827<br>
9 82.84 2.4836 0.1281<br>
10 95.99 2.8778 0.2143<br>
11 108.98 3.2671 0.3284<br>
12 113.25 3.3951 0.4248<br>
13 117.89 3.5342 0.2717<br>
14 126.27 3.7854 0.0136<br>
15 136.33 4.0872 0.3745<br clear="all">
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<div>I am specially interested in the low-frequency region
(1-4 THz). How could I select acoustic sum rule correctly?<br>
<br>
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<div>Thank you very much in advance!<br>
<br>
</div>
<div>Best Regards,<br>
</div>
<div>Yin<br>
</div>
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</font><span
style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px">Dr. Yin Li </span><br
style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px">
<span
style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px">Department of Biophysics,Medical School, University of Pecs,</span><br
style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px">
<span
style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px">No.12 Szigeti Street, Pecs, H-7624, HUNGARY</span><br
style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px">
<span
style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px">Phone: +36-72-535271/36271</span><font
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