<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial">
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt;mso-ansi-language:EN-GB" lang="EN-GB">I do a relaxation about titanium oxide clusters
with 22 atoms using QE. I found the number of SCF cycles in the .out file is
changed all the time, but the number of BFGS steps is changed far slower than
the number of SCF cycles during the relaxation process, in fact, the number of
SCF cycles is unchanged after a while since it</span><span style="mso-bidi-font-size:
10.5pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:DengXian;
mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt;mso-ansi-language:EN-GB">¡¯<span lang="EN-GB">s starting during the relaxation
process. The energy of new cycle is larger than the old one. And it can</span>¡¯<span lang="EN-GB">t converge for 5 hours. Could someone tell me something about this
problem? Thank you for your help!</span></span></p>
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt;mso-ansi-language:EN-GB" lang="EN-GB"> </span></p>
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt;mso-ansi-language:EN-GB" lang="EN-GB"> </span></p>
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt;mso-ansi-language:EN-GB" lang="EN-GB"> Total force
= 0.012964 Total SCF correction
= 0.000239</span></p>
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt;mso-ansi-language:EN-GB" lang="EN-GB"> </span></p>
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt;mso-ansi-language:EN-GB" lang="EN-GB"> number of scf
cycles = 358</span></p>
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt;mso-ansi-language:EN-GB" lang="EN-GB"> number of bfgs
steps = 58</span></p>
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt;mso-ansi-language:EN-GB" lang="EN-GB"> </span></p>
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt;mso-ansi-language:EN-GB" lang="EN-GB"> energy
old
= -1662.9726523325 Ry</span></p>
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt;mso-ansi-language:EN-GB" lang="EN-GB"> energy
new
= -1662.9726263315 Ry</span></p>
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt;mso-ansi-language:EN-GB" lang="EN-GB"> </span></p>
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt;mso-ansi-language:EN-GB" lang="EN-GB"> CASE: energy _new
> energy _old</span></p>
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt;mso-ansi-language:EN-GB" lang="EN-GB"> </span></p>
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt;mso-ansi-language:EN-GB" lang="EN-GB"> new trust
radius
= 0.0011710614 bohr</span></p>
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="mso-bidi-font-size:10.5pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt;mso-ansi-language:EN-GB" lang="EN-GB"> new
conv_thr
= 0.0000000100 Ry</span></p>
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="font-size:12.0pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
0pt" lang="EN-US"> </span></p>
<p class="MsoNormal" style="mso-pagination:widow-orphan"><span style="font-size:12.0pt;mso-ascii-font-family:DengXian;mso-fareast-font-family:
DengXian;mso-hansi-font-family:DengXian;mso-bidi-font-family:SimSun;mso-font-kerning:
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