<div dir="ltr">Dear Xin,<div><br></div><div>I think the mistake might be that you have given the atomic positions in alat units whereas these numbers are consistent with the crystal coordinates. Try giving </div><div>ATOMIC_POSITIONS (crystal).</div>
<div><br></div><div>If I am not mistaken the default is in alat units.</div><div><br></div><div>Best,</div><div>Vardha.</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Sat, May 24, 2014 at 7:42 AM, H*X <span dir="ltr"><<a href="mailto:85904751@qq.com" target="_blank">85904751@qq.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div> I think there is maybe something wrong with the crystal structure that I built. The structure that I try to build is R3c with G-type antiferromagnetic configuration. </div>
<div> Now I modified the scf input file and perform the calculation again, but still I could not get the right results. The scf input file now is:</div><div><div style="line-height:21px">&control</div><div style="line-height:21px">
calculation='scf',</div><div style="line-height:21px"> restart_mode='from_scratch',</div><div style="line-height:21px"> prefix='BFO',</div><div style="line-height:21px"> preudo_dir='//espresso-5.0.2/pseudo',</div>
<div style="line-height:21px"> outdir='/scratch//tmp'</div><div style="line-height:21px">/</div><div style="line-height:21px">&system</div><div style="line-height:21px"> ibrav=-5, celldm(1)=10.6391, celldm(4)=0.50979,</div>
<div style="line-height:21px"> nat=10, ntyp=4,</div><div style="line-height:21px"> nspin=2,</div><div style="line-height:21px"> ecutwfc=40.0, ecutrho=320,</div><div style="line-height:21px"> <font color="#0000ff"> occupations='smearing', degauss=0.02</font></div>
<div style="line-height:21px"><font color="#0000ff"> starting_magnetization(1)=0.7, starting_magnetization(2)=-0.3</font></div><div style="line-height:21px">/</div><div style="line-height:21px">&electrons</div><div style="line-height:21px">
conv_thr=1.0e-6,</div><div style="line-height:21px"> mixing_beta=0.3</div><div style="line-height:21px">/</div><div style="line-height:21px">ATOMIC_SPECIES</div><div style="line-height:21px">Fe1 55.847 Fe.pbe-sp-van_ak.UPF</div>
<div style="line-height:21px">Fe2 55.847 Fe.pbe-sp-van_ak.UPF</div><div style="line-height:21px">Bi 208.98 Bi.pbe-d-mt.UPF</div><div style="line-height:21px">O 15.999 O.pbe-van_ak.UPF</div><div style="line-height:21px">
ATOMIC_POSITIONS</div><div style="line-height:21px">Fe1 0.2210 0.2210 0.2210</div><div style="line-height:21px">Fe2 0.7210 0.7210 0.7210</div><div style="line-height:21px">Bi 0.0000 0.0000 0.0000</div><div style="line-height:21px">
Bi 0.5000 0.5000 0.5000</div><div style="line-height:21px">O 0.3950 0.5380 0.9330</div><div style="line-height:21px">O 0.5380 0.9330 0.3950</div><div style="line-height:21px">O 0.9330 0.3950 0.5380</div><div style="line-height:21px">
O 0.0380 0.8950 0.4330</div><div style="line-height:21px">O 0.8950 0.4330 0.0380</div><div style="line-height:21px">O 0.4330 0.0380 0.8950</div><div style="line-height:21px"><br></div><div style="line-height:21px"> I would be very appreciated if someone could help me.</div>
<div style="line-height:21px"><br></div><div style="line-height:21px">Best regards,</div><div style="line-height:21px"> Xin</div><br></div><div><div><br></div><div style="font-size:12px;font-family:Arial Narrow;padding:2px 0 2px 0">
------------------ 原始邮件 ------------------</div><div style="font-size:12px;background:#efefef;padding:8px"><div><b>发件人:</b> "我自己的邮箱";<<a href="mailto:85904751@qq.com" target="_blank">85904751@qq.com</a>>;</div>
<div><b>发送时间:</b> 2014年5月22日(星期四) 下午2:14</div><div><b>收件人:</b> "PWSCF Forum"<<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>>; <u></u></div><div></div><div><b>主题:</b> Re: [Pw_forum] questions about the results of projwfc.x</div>
</div><div><br></div><div><br></div><div><div>Thank you very much for your reply. Here is the scf input file:</div><div>&control </div><div> calculation='scf',</div><div> restart_mode='from_scratch',</div>
<div> prefix='BFO',</div><div> preudo_dir='//espresso-5.0.2/pseudo',</div><div> outdir='/scratch//tmp'</div><div>/</div><div>&system</div><div> ibrav=-5, celldm(1)=10.6391, celldm(4)=0.50979,</div>
<div> nat=10, ntyp=4,</div><div> nspin=2,</div><div> ecutwfc=40.0, ecutrho=320,</div><div> occupations='fixed',</div><div> starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5,</div><div> tot_magnetization=0</div>
<div>/</div><div>&electrons</div><div> conv_thr=1.0e-6,</div><div> mixing_beta=0.3</div><div>/</div><div>ATOMIC_SPECIES</div><div>Fe1 55.847 Fe.pbe-sp-van_ak.UPF</div><div>Fe2 55.847 Fe.pbe-sp-van_ak.UPF</div><div>
Bi 208.98 Bi.pbe-d-mt.UPF</div><div>O 15.999 O.pbe-van_ak.UPF</div><div>ATOMIC_POSITIONS</div><div>Fe1 0.2210 0.2210 0.2210</div><div>Fe2 0.7210 0.7210 0.7210</div><div>Bi 0.0000 0.0000 0.0000</div><div>Bi 0.5000 0.5000 0.5000</div>
<div>O 0.3950 0.5380 0.9330</div><div>O 0.5380 0.9330 0.3950</div><div>O 0.9330 0.3950 0.5380</div><div>O 0.0380 0.8950 0.4330</div><div>O 0.8950 0.4330 0.0380</div><div>O 0.4330 0.0380 0.8950</div><div><br></div>
<div><br></div><div><br></div><div style="font-size:12px;font-family:Arial Narrow;padding:2px 0 2px 0">------------------ Original ------------------</div><div style="font-size:12px;background:#efefef;padding:8px"><div><b>From: </b> "Ariadna Blanca Romero";<<a href="mailto:a.blanca-romero@imperial.ac.uk" target="_blank">a.blanca-romero@imperial.ac.uk</a>>;</div>
<div><b>Date: </b> Wed, May 21, 2014 11:56 PM</div><div><b>To: </b> "PWSCF Forum"<<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>>; <u></u></div><div></div><div><b>Subject: </b> Re: [Pw_forum] questions about the results of projwfc.x</div>
</div><div><br></div><div>I think there is an explanation about the use of these flags in the input_PW:</div><div><a name="1462c0180171953c_starting_magnetization"><pre style="display:inline!important">starting_magnetization is ignored if you are performing a</pre>
</a></div><div><a name="1462c0180171953c_starting_magnetization"><pre>non-scf calculation, if you are restarting from a previous
run, or restarting from an interrupted run.
If you fix the magnetization with "tot_magnetization",
you should not specify starting_magnetization.</pre></a><div><br></div></div><div><a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id3119932" target="_blank">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id3119932</a></div>
<div><br></div><div>I think also you should provide the full input file you are using. </div><div><br></div><div>BR</div><div>
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<div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px"><span>––––––––––––––––––––––––––</span></div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px">
Dr. Ariadna Blanca Romero</div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px">Research Associate </div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px">
Imperial College London<br>Thomas Young Centre-Chemestry</div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px"><br></div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px">
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<br><div><div>On 21 May 2014, at 15:03, H*X <<a href="mailto:85904751@qq.com" target="_blank">85904751@qq.com</a>> wrote:</div><br><blockquote type="cite"><div>Sorry, I made a mistake when I wrote the mail.</div><div>
<br></div><div>The part system in <a href="http://scf.in" target="_blank">scf.in</a> is as following:</div><div>&system</div><div>ibrav=-5, celldm(1)=10.6391, celldm(4)=0.50979,</div><div>nat=10, ntyp=4,</div><div>nspin=2,</div>
<div>ecutwfc=40, ecutrho=320,</div><div>occupations='fixed',</div><div>starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5,</div><div>tot_magnetization=0</div><div><br></div><div><br></div><div>should I change the starting_magnetization(1) and starting_magnetization(2) with different absolute value? And set tot_magnetization nonzero?</div>
<div><br></div><div>Best regards, </div><div><br></div><div> Xin</div><div><br></div><div><div><br></div><div><br></div><div style="font-size:12px;font-family:Arial Narrow;padding:2px 0 2px 0">------------------ Original ------------------</div>
<div style="font-size:12px;background:#efefef;padding:8px"><div><b>From: </b> "Paolo Giannozzi";<<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>>;</div><div><b>Date: </b> Wed, May 21, 2014 09:38 PM</div>
<div><b>To: </b> "PWSCF Forum"<<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>>; <u></u></div><div></div><div><b>Subject: </b> Re: [Pw_forum] questions about the results of projwfc.x</div>
</div><div><br></div>On Wed, 2014-05-21 at 20:09 +0800, H*X wrote:<br><br>> But I got confused that there is no shift of spin up and spin down,<br>> since we know that Fe atom is a ferromagnetic one.<br><br>you know, the code doesn't. In magnetic sytems you have either<br>
to fix the magnetization, or to break symmetry.<br><br>P.<br><br>-- <br> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, <br> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br> Phone +39-0432-558216, fax +39-0432-558222 <br>
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