Dear professor Andrea Dal Corso:<div><div>Thank you for you quickly reply.</div><div>I follow your suggestion in scf calculation and add <i>noncolin= .TRUE.“</i> with <i>occupations = 'fixed'</i></div><div>The calculated <i>absolute magnetization = <b>0.01</b> Bohr mag/cell </i>in scf output. </div>
<div>However in LSDA+smearing calculation, <i>absolute magnetization = <b>5.68</b> Bohr mag/cell</i>.</div><div>The following is my <a href="http://scf.in" target="_blank">scf.in</a>. Is there anything wrong?</div><div>
Thank you very much:)</div><div><br></div><div>
<div><div>&CONTROL</div><div>calculation = 'scf'</div><div>title = 'G-10-scf'</div><div>verbosity = 'high'</div><div>restart_mode = 'from_scratch'</div><div>wf_collect = .FALSE.</div>
<div>tstress = .TRUE.</div><div>tprnfor = .TRUE.</div><div>prefix = 'G-10-scf'</div><div>etot_conv_thr = 1.0e-4</div><div>forc_conv_thr = 1.0e-3</div><div>disk_io = 'low'</div><div>
pseudo_dir = '~/espresso-4.2.1/pseudo'</div><div>/</div><div><br></div><div>&SYSTEM</div><div>ibrav = 2</div><div>celldm = 14.20419765 !bohr</div><div>nat = 10</div><div>ntyp = 4</div>
<div>ecutwfc = 70</div><div>ecutrho = 560</div><div>nbnd = 100</div><div>nosym = .FALSE.</div><div>occupations = 'fixed'</div><div>noncolin = .TRUE.</div><div>/</div></div><div>
<br></div><div>&ELECTRONS</div><div>electron_maxstep = 100</div><div>conv_thr = 1.0e-7</div><div>mixing_mode = 'plain'</div><div>mixing_beta = 0.7</div><div>mixing_ndim = 8</div><div>
diagonalization = 'david'</div><div>diago_david_ndim = 4</div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div> Mn1 55 Mn.pbe-sp-van.UPF</div><div> Mn2 55 Mn.pbe-sp-van.UPF</div><div> Ca 40 Ca.pbe-nsp-van.UPF</div>
<div> O 16 O.pbe-rrkjus.UPF</div><div><br></div><div>ATOMIC_POSITIONS {crystal}</div><div> Mn1 0.00 0.00 0.00</div><div> Mn2 0.50 0.50 0.50</div><div> Ca 0.25 0.25 0.25</div><div> Ca 0.75 0.75 0.75</div>
<div> O 0.75 0.25 0.75</div><div> O 0.25 0.75 0.25</div><div> O 0.75 0.75 0.25</div><div> O 0.25 0.25 0.75</div><div> O 0.25 0.75 0.75</div><div> O 0.75 0.25 0.25</div><div>
<br></div><div><br></div><div>K_POINTS {automatic}</div><div>6 6 6 0 0 0</div></div><div><br></div><div><br></div><br><div class="gmail_quote">On Wed, Jan 19, 2011 at 4:41 PM, Andrea Dal Corso <span dir="ltr"><<a href="mailto:dalcorso@sissa.it" target="_blank">dalcorso@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div></div><div><br>
On Wed, 2011-01-19 at 16:27 +0800, xirainbow wrote:<br>
> In 4.2.1 manual, it is said that:If .zue=<a href="http://true.is" target="_blank">true.is</a> an alternative<br>
> algorithm, different from the default one (if trans .and. epsil ) The<br>
> results should be the same within numerical noise.<br>
><br>
><br>
> However, I get wrong "effective charges" in zue=true in AFM insulator<br>
> CaMnO3 with 4.2.1<br>
> These two Mn atoms are the same except antiparallel spin.<br>
> In "epsil+trans", effective charges of Mn1=7.79, Mn2=7.78;<br>
> In "zue" , effective charges of Mn1=3.1, Mn2=51.2;<br>
><br>
><br>
> I will describe my calculation procedure using 4.2.1 in short.<br>
> 1: I do scf calculation in <a href="http://scf.in" target="_blank">scf.in</a><br>
> restart_mode = 'from_scratch'<br>
> occupations = 'smearing'<br>
> smearing = 'gauss'<br>
> degauss = 0.002<br>
> starting_magnetization(1) = 1<br>
> starting_magnetization(2) = -1<br>
> starting_magnetization(3) = 0<br>
> starting_magnetization(4) = 0<br>
><br>
><br>
> 2: I do a scf calculation in <a href="http://scf.in" target="_blank">scf.in</a><br>
> restart_mode = 'restart'<br>
> occupations = 'fixed'<br>
> nspin = 2<br>
> tot_magnetization = 0<br>
><br>
><br>
> 3: I do ph calculation with<br>
> zue = .TRUE. !the same with epsil and trans = TRUE<br>
> (In this condition, effective charges of Mn1=3.1, Mn2=51.2;)<br>
> or with:<br>
> epsil = .TRUE. , trans = .TRUE.<br>
> (In this condition , effective charges of Mn1=7.79, Mn2=7.78;)<br>
><br>
><br>
> (The reason is why I restart scf is below:<br>
> "starting_magnetization" must be used with "smearing". However,<br>
> "smearing" will give a metal result. Effective charges can not be<br>
> calculated for metal. But, CaMnO3 is really a insulator AFM.<br>
> "occupations=fixed" can get a insulator result. However it must used<br>
> with "tot_magnetization". If I use "tot_magnetization=0", I will get a<br>
> PM no AFM state.<br>
> In the end, I use "smearing"+"starting_magnetization" to get a AFM<br>
> metal. Then I use "fixed"+"tot_magnetization" to get a AFM insulator.<br>
> Is there any other good method to get a AFM insulator?)<br>
<br>
><br>
><br>
><br>
> The following my script for "zue= .TRUE "<br>
> And I have attached output file of "zue= .TRUE " in accessary.<br>
> Thanks:)<br>
<br>
</div></div>The phonon with LSDA + constraint is not programmed. So it will not<br>
work. If the AFM insulator is the ground state then you should obtain it<br>
with noncolin=.true. without constraint. In this case ph.x at gamma<br>
should work and you should get the correct effective charges. If not<br>
please provide the complete input.<br>
<br>
HTH,<br>
<br>
Andrea<br>
<div><div></div><div><br>
<br>
<br>
><br>
> #*********************************************<br>
> # scf-antimag-smearing<br>
> cat><a href="http://scf.in" target="_blank">scf.in</a><<EOF<br>
> for vc-relax<br>
> &CONTROL<br>
> calculation = 'scf'<br>
> title = 'G-10-scf'<br>
> verbosity = 'high'<br>
> restart_mode = 'from_scratch'<br>
> wf_collect = .FALSE.<br>
> tstress = .TRUE.<br>
> tprnfor = .TRUE.<br>
> prefix = 'G-10-scf'<br>
> etot_conv_thr = 1.0e-4<br>
> forc_conv_thr = 1.0e-3<br>
> disk_io = 'low'<br>
> pseudo_dir = './'<br>
> /<br>
><br>
><br>
> &SYSTEM<br>
> ibrav = 2<br>
> celldm = 14.20419765<br>
> nat = 10<br>
> ntyp = 4<br>
> nbnd = 50<br>
> ecutwfc = 70<br>
> ecutrho = 560<br>
> nosym = .FALSE.<br>
> !nosym_evc = .TRUE.<br>
> !noinv = .TRUE.<br>
> occupations = 'smearing'<br>
> smearing = 'gauss'<br>
> degauss = 0.002<br>
> starting_magnetization(1) = 1<br>
> starting_magnetization(2) = -1<br>
> starting_magnetization(3) = 0<br>
> starting_magnetization(4) = 0<br>
> !occupations = 'fixed'<br>
> nspin = 2<br>
> !tot_magnetization = 0<br>
> /<br>
><br>
><br>
> &ELECTRONS<br>
> electron_maxstep = 100<br>
> conv_thr = 1.0e-7<br>
> mixing_mode = 'plain'<br>
> mixing_beta = 0.7<br>
> mixing_ndim = 8<br>
> diagonalization = 'david'<br>
> diago_david_ndim = 4<br>
> /<br>
><br>
><br>
> ATOMIC_SPECIES<br>
> Mn1 55 Mn.pbe-sp-van.UPF<br>
> Mn2 55 Mn.pbe-sp-van.UPF<br>
> Ca 40 Ca.pbe-nsp-van.UPF<br>
> O 16 O.pbe-rrkjus.UPF<br>
><br>
><br>
> ATOMIC_POSITIONS {crystal}<br>
> Mn1 0.00 0.00 0.00<br>
> Mn2 0.50 0.50 0.50<br>
> Ca 0.25 0.25 0.25<br>
> Ca 0.75 0.75 0.75<br>
> O 0.75 0.25 0.75<br>
> O 0.25 0.75 0.25<br>
> O 0.75 0.75 0.25<br>
> O 0.25 0.25 0.75<br>
> O 0.25 0.75 0.75<br>
> O 0.75 0.25 0.25<br>
><br>
><br>
><br>
> K_POINTS {automatic}<br>
> 6 6 6 0 0 0<br>
> EOF<br>
> ./dopw <<a href="http://scf.in" target="_blank">scf.in</a> >G-scf-10-smearing.out<br>
><br>
><br>
> # scf-antimag-insulator<br>
> cat><a href="http://scf.in" target="_blank">scf.in</a><<EOF<br>
> for vc-relax<br>
> &CONTROL<br>
> calculation = 'scf'<br>
> title = 'G-10-scf'<br>
> verbosity = 'high'<br>
> restart_mode = 'restart'<br>
> wf_collect = .FALSE.<br>
> tstress = .TRUE.<br>
> tprnfor = .TRUE.<br>
> prefix = 'G-10-scf'<br>
> etot_conv_thr = 1.0e-4<br>
> forc_conv_thr = 1.0e-3<br>
> disk_io = 'low'<br>
> pseudo_dir = './'<br>
> /<br>
><br>
><br>
> &SYSTEM<br>
> ibrav = 2<br>
> celldm = ${lattic_parameter} !bohr<br>
> nat = 10<br>
> ntyp = 4<br>
> nbnd = 50<br>
> ecutwfc = 70<br>
> ecutrho = 560<br>
> nosym = .FALSE.<br>
> !nosym_evc = .TRUE.<br>
> !noinv = .TRUE.<br>
> !occupations = 'smearing'<br>
> !smearing = 'gauss'<br>
> !degauss = 0.002<br>
> !starting_magnetization(1) = 1<br>
> !starting_magnetization(2) = -1<br>
> !starting_magnetization(3) = 0<br>
> !starting_magnetization(4) = 0<br>
> occupations = 'fixed'<br>
> nspin = 2<br>
> tot_magnetization = 0<br>
> /<br>
><br>
><br>
> &ELECTRONS<br>
> electron_maxstep = 100<br>
> conv_thr = 1.0e-7<br>
> mixing_mode = 'plain'<br>
> mixing_beta = 0.7<br>
> mixing_ndim = 8<br>
> diagonalization = 'david'<br>
> diago_david_ndim = 4<br>
> /<br>
><br>
><br>
> ATOMIC_SPECIES<br>
> Mn1 55 Mn.pbe-sp-van.UPF<br>
> Mn2 55 Mn.pbe-sp-van.UPF<br>
> Ca 40 Ca.pbe-nsp-van.UPF<br>
> O 16 O.pbe-rrkjus.UPF<br>
><br>
><br>
> ATOMIC_POSITIONS {crystal}<br>
> Mn1 0.00 0.00 0.00<br>
> Mn2 0.50 0.50 0.50<br>
> Ca 0.25 0.25 0.25<br>
> Ca 0.75 0.75 0.75<br>
> O 0.75 0.25 0.75<br>
> O 0.25 0.75 0.25<br>
> O 0.75 0.75 0.25<br>
> O 0.25 0.25 0.75<br>
> O 0.25 0.75 0.75<br>
> O 0.75 0.25 0.25<br>
><br>
><br>
><br>
> K_POINTS {automatic}<br>
> 6 6 6 0 0 0<br>
> EOF<br>
> ./dopw <<a href="http://scf.in" target="_blank">scf.in</a> >G-scf-10-insulator.out<br>
><br>
><br>
> #for phonon-antimag<br>
> cat><a href="http://ph.in" target="_blank">ph.in</a> <<EOF<br>
> for phonon<br>
> &INPUTPH<br>
> amass(1) = 55<br>
> amass(2) = 55<br>
> amass(3) = 40<br>
> amass(4) = 16<br>
> outdir = "./"<br>
> prefix = 'G-10-scf' !must be the same with scf<br>
> ldisp = .FALSE.<br>
> niter_ph = 100<br>
> tr2_ph = 1.0e-12<br>
> alpha_mix(1)= 0.7<br>
> nmix_ph = 4<br>
> iverbosity = 1<br>
> fildyn = 'matdyn'<br>
> !epsil = .TRUE. !Do not set epsil to .true. for metallic system<br>
> or q/=0<br>
> !trans = .TRUE. !if trans .and. epsil effective charges are<br>
> calculated<br>
> zue = .TRUE. !the same with epsil and trans = TRUE<br>
> /<br>
> 0.0 0.0 0.0<br>
> EOF<br>
><br>
><br>
> ./doph <<a href="http://ph.in" target="_blank">ph.in</a> >G-ph-10.out<br>
> done<br>
> #*********************************************<br>
><br>
> --<br>
> ____________________________________<br>
> Hui Wang<br>
> School of physics, Fudan University, Shanghai, China<br>
</div></div>> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
--<br>
Andrea Dal Corso Tel. 0039-040-3787428<br>
SISSA, Via Bonomea 265 Fax. 0039-040-3787249<br>
I-34136 Trieste (Italy) e-mail: <a href="mailto:dalcorso@sissa.it" target="_blank">dalcorso@sissa.it</a><br>
<br>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
</blockquote></div><br><br clear="all"><br>-- <br>____________________________________<br>Hui Wang<br>School of physics, Fudan University, Shanghai, China<br>
</div>