<div dir="ltr"><div>Dear Mr.Kazume NISHIDATE,</div><div>Thanks a lot for your help, but when I have tried to run the calculation with your new parameters, I have had the same error. Also I used a small value for mixing_beta < 00.1, having the same error. Is there any problem from me?</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Mar 12, 2021 at 5:46 AM Kazume NISHIDATE <<a href="mailto:nisidate@iwate-u.ac.jp">nisidate@iwate-u.ac.jp</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi, Ream: <br>
<br>
You should use smal value for the mixed_beta.<br>
Attached is the example of the input file of your system which reached<br>
to the first scf state at the 50 iterations.<br>
========<br>
convergence has been achieved in 50 iterations<br>
Entering Dynamics: iteration = 1<br>
========<br>
This calculation was made by the NEC's LS parallel computer at the<br>
TOHOKU university.<br>
<br>
Note that I omitted the nspin=4 flag. It is not the the default flag<br>
in the noncollinear calculation.<br>
<br>
Here is the QE manual page on the issue of 'nspin=4' setting:<br>
> nspin = 4 : spin-polarized calculation, noncollinear<br>
> (magnetization in generic direction)<br>
> DO NOT specify nspin in this case; specify <br>
> noncolin=.TRUE. instead<br>
<br>
Also see the line 1 of the page.4 of the following PDF file.<br>
It stated that:<br>
> - nspin:- the noncolin and nspin are conflicting flags, both should<br>
> not be present within the same calculation<br>
<br>
<br>
I do not know the correctness of the above statement, but you should<br>
try this first.<br>
<br>
I show you only the first part of the input file since the<br>
other is the same of your input file. I can not describe the modifications, <br>
but these meaning may be clear following the manual.<br>
<br>
========<br>
&CONTROL<br>
calculation = 'relax' ,<br>
restart_mode = 'from_scratch' ,<br>
pseudo_dir = '../pseudo' ,<br>
outdir = './work',<br>
prefix= 'gr-sc-n',<br>
tstress = .true. ,<br>
tprnfor = .true. ,<br>
forc_conv_thr = 1.00e-03,<br>
wf_collect=.true.,<br>
nstep = 200,<br>
/<br>
&SYSTEM<br>
ibrav = 0,<br>
celldm(1) = 27.89615,<br>
nat = 66,<br>
ntyp = 3,<br>
starting_magnetization(1)= 0.5,<br>
noncolin= .true. ,<br>
lspinorb= .true. ,<br>
ecutwfc = 60.0 ,<br>
ecutrho = 600.0 ,<br>
nbnd = 280,<br>
occupations = 'smearing' ,<br>
degauss = 0.02,<br>
smearing = 'gaussian' ,<br>
/<br>
&ELECTRONS<br>
conv_thr = 5.0e-8 ,<br>
mixing_mode = 'plain' ,<br>
mixing_beta = 0.25,<br>
<br>
/<br>
==============<br>
<br>
<br>
best regards<br>
kazume NISHIDATE<br>
敬具 西館数芽<br>
<br>
<a href="mailto:nisidate@iwate-u.ac.jp" target="_blank">nisidate@iwate-u.ac.jp</a><br>
<a href="mailto:kazume.nishidate@gmail.com" target="_blank">kazume.nishidate@gmail.com</a><br>
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