<div>Dear Vardaha,</div><div> Thank you very much for your reply. I checked it again. You are right. The default of ATOMIC_POSITIONS is in alat units. And my mistake is that I gave the number of atomic positions with the crystal coordinates. But my problem is not only this. I am confused with my result of PDOS of Fe 3d. The spin up is almost symmetric with spin down, with no shift. Namely, this calculation doesn't show the magnetism of Fe atom. Maybe this model is too simple for BiFeO3. Thank your again for your help.</div><div><br></div><div>Best regards,</div><div> Xin </div><div><div><br></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> "Varadharajan Srinivasan";<varadharajan.srinivasan@gmail.com>;</div><div><b>发送时间:</b> 2014年5月25日(星期天) 中午1:35</div><div><b>收件人:</b> "PWSCF Forum"<pw_forum@pwscf.org>; <wbr></div><div></div><div><b>主题:</b> Re: [Pw_forum]回复： questions about the results of projwfc.x</div></div><div><br></div><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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