<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 class="Apple-interchange-newline"></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";<85904751@qq.com>;</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"<pw_forum@pwscf.org>; <wbr></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.blanca-romero@imperial.ac.uk>;</div><div><b>Date: </b> Wed, May 21, 2014 11:56 PM</div><div><b>To: </b> "PWSCF Forum"<pw_forum@pwscf.org>; <wbr></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="starting_magnetization"><pre style="display: inline !important;">starting_magnetization is ignored if you are performing a</pre></a></div><div><a name="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">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 apple-content-edited="true">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><span style="orphans: 2; widows: 2;">––––––––––––––––––––––––––</span></div><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 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; -webkit-text-stroke-width: 0px;">Research Associate </div><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 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; -webkit-text-stroke-width: 0px;"><br></div><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><div><br></div></div><div style="color: rgb(0, 0, 0); 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<br><div><div>On 21 May 2014, at 15:03, H*X <<a href="mailto:85904751@qq.com">85904751@qq.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Sorry, I made a mistake when I wrote the mail.</div><div><br></div><div>The part system in scf.in 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">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">pw_forum@pwscf.org</a>>; <wbr></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><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://pwscf.org/mailman/listinfo/pw_forum<br>.<br></div>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://pwscf.org/mailman/listinfo/pw_forum</blockquote></div><br></div></div>