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Dear Stefano and Pang,<br>
<br>
Thank you very much for your advices.<br>
<br>
I reduced to 10 atoms, then it converged well. But when I enlarged
to 40 atoms, it cannot converge with the same parameters of 10
atoms.<br>
<br>
I then made a little change about the lattice parameters:<br>
<br>
Sr (0, 0, 0) --> Sr (0.25, 0.25, 0.25)<br>
Mn (0.25, 0.25, 0.25) --> Mn (0, 0, 0)<br>
Mo (0.75, 0.25, 0.25) --> Mo (0.5, 0, 0)<br>
O (0.25, 0.25, 0) --> O (0.25, 0, 0)<br>
<br>
and it can also converged well. What confused me is the difference
between two lattice parameters is only a displacement, why causing
the different convergence results?<br>
<br>
Best regards,<br>
<br>
Shuai Zhao<br>
<br>
<div class="moz-cite-prefix">On 10/09/2015 04:43 PM, stefano de
gironcoli wrote:<br>
</div>
<blockquote cite="mid:56177023.4030601@sissa.it" type="cite">
<meta content="text/html; charset=utf-8" http-equiv="Content-Type">
<div class="moz-cite-prefix">I would give a shot to local-TF,
mixing-beta not too small (~ 0.3).<br>
<br>
is it a metal ? does increasing degauss help ?<br>
is this an instability related to the occupation of the
U-projectors ? <br>
does it converge if you if you remove U ?<br>
does the fcc cell with 10 atoms converge ?<br>
<br>
stefano<br>
<br>
On 09/10/2015 09:03, 庞瑞(PANG Rui) wrote:<br>
</div>
<blockquote cite="mid:tencent_4C56E42F0483ACD849FE814F@qq.com"
type="cite">
<div>Dear Zhao</div>
<div>The most efficient way is reducing the mixing_beta, you may
try 0.1 -0.01 or even smaller if you can afford the CPU time.
Is 50 enough for O? You may check it, the smallest value
usually is given in the PP file. A personal experience is that
do not use semi-core PP. I do not understand the reason but I
seldom get convergence when using semi-core PPs in periodical
cases with PWSCF.</div>
<sign signid="99">
<div> </div>
<div>Good luck</div>
<div>
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<br>
<br>
<br>
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<div style="padding: 2px 0px; font-family: Arial Narrow;
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font-size: 12px;">
<div id="menu_sender"><b>From: </b> "Shuai"<a
class="moz-txt-link-rfc2396E"
href="mailto:zhao-shuai@edu.life.kyutech.ac.jp"><a class="moz-txt-link-rfc2396E" href="mailto:zhao-shuai@edu.life.kyutech.ac.jp"><zhao-shuai@edu.life.kyutech.ac.jp></a></a>;</div>
<div><b>Date: </b> Fri, Oct 9, 2015 12:00 PM</div>
<div><b>To: </b> "PWSCF Forum"<a moz-do-not-send="true"
class="moz-txt-link-rfc2396E"
href="mailto:pw_forum@pwscf.org"><pw_forum@pwscf.org></a>;
<wbr></div>
<div><b>Subject: </b> [Pw_forum] Convergence NOT
achieved for Sr2MnMoO6 using PAW pp</div>
</div>
<div> </div>
Dear User:<br>
<br>
I am doing the SCF calculation of Sr2MnMoO6 using PAW
Potentials but it <br>
cannot converged.<br>
<br>
I checked different Ecut (30Ry, 40Ry or 50Ry), mixing mode
(TF or <br>
plain), diagonalization (david or cg) and mixing_beta
(0.3, 0.7), but it <br>
always not converged.<br>
<br>
The SCF input is:<br>
<br>
&control<br>
calculation = 'scf'<br>
prefix = 'Sr2MnMoO6'<br>
restart_mode = 'from_scratch'<br>
pseudo_dir = '/'<br>
outdir = '/'<br>
/<br>
&system<br>
ibrav = 1<br>
celldm(1) = 15.27295<br>
nat = 40<br>
ntyp = 4<br>
ecutwfc = 50<br>
ecutrho = 600<br>
occupations = 'smearing'<br>
smearing = 'mp'<br>
degauss = 0.01<br>
lda_plus_u = .true.<br>
Hubbard_U(2) = 4.0<br>
/<br>
&electrons<br>
conv_thr = 1e-8<br>
mixing_mode = 'TF'<br>
mixing_beta = 0.7<br>
diagonalization = 'david'<br>
/<br>
ATOMIC_SPECIES<br>
Sr 87.620 Sr.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
Mn 54.938 Mn.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
Mo 95.960 Mo.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS (crystal)<br>
Sr 0.0000 0.0000 0.0000<br>
Sr 0.5000 0.0000 0.0000<br>
Sr 0.0000 0.5000 0.0000<br>
Sr 0.5000 0.5000 0.0000<br>
Sr 0.0000 0.0000 0.5000<br>
Sr 0.5000 0.0000 0.5000<br>
Sr 0.0000 0.5000 0.5000<br>
Sr 0.5000 0.5000 0.5000<br>
Mn 0.2500 0.2500 0.2500<br>
Mo 0.7500 0.2500 0.2500<br>
Mo 0.2500 0.7500 0.2500<br>
Mn 0.7500 0.7500 0.2500<br>
Mo 0.2500 0.2500 0.7500<br>
Mn 0.7500 0.2500 0.7500<br>
Mn 0.2500 0.7500 0.7500<br>
Mo 0.7500 0.7500 0.7500<br>
O 0.2500 -0.0140 0.2500<br>
O -0.0140 0.2500 0.2500<br>
O 0.2500 0.2500 -0.0140<br>
O 0.7500 0.0140 0.2500<br>
O 0.5140 0.2500 0.2500<br>
O 0.7500 0.2500 0.0140<br>
O 0.2500 0.5140 0.2500<br>
O 0.0140 0.7500 0.2500<br>
O 0.2500 0.7500 0.0140<br>
O 0.7500 0.4860 0.2500<br>
O 0.4860 0.7500 0.2500<br>
O 0.7500 0.7500 -0.0140<br>
O 0.2500 0.0140 0.7500<br>
O 0.0140 0.2500 0.7500<br>
O 0.2500 0.2500 0.5140<br>
O 0.7500 -0.0140 0.7500<br>
O 0.4860 0.2500 0.7500<br>
O 0.7500 0.2500 0.4860<br>
O 0.2500 0.4860 0.7500<br>
O -0.0140 0.7500 0.7500<br>
O 0.2500 0.7500 0.4860<br>
O 0.7500 0.5140 0.7500<br>
O 0.5140 0.7500 0.7500<br>
O 0.7500 0.7500 0.5140<br>
K_POINTS (automatic)<br>
4 4 4 1 1 1<br>
<br>
Thanks in advance for your suggestions.<br>
<br>
Best regards,<br>
<br>
Shuai Zhao<br>
<br>
-- <br>
PhD candidate<br>
Graduate School of Life Science and Systems Engineering<br>
Kyushu Institute of Technology, Japan<br>
<br>
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<pre class="moz-signature" cols="72">--
PhD candidate
Graduate School of Life Science and Systems Engineering
Kyushu Institute of Technology, Japan</pre>
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