<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 12.5px; border-collapse: collapse; ">Dear professor Andrea Dal Corso:<div><div>Thank you very much for your help.</div></div><div>I added "<span class="Apple-style-span" style="font-size: 12.5px; ">occupations = 'fixed'", "</span><span class="Apple-style-span" style="font-size: 12.5px; ">noncolin = .TRUE." and "</span><span class="Apple-style-span" style="font-size: 12.5px; ">starting magnetizations</span><span class="Apple-style-span" style="font-size: 12.5px; ">"</span></div>
<div><span class="Apple-style-span" style="font-size: 12.5px; ">However it can not converge in scf circle. I will resolve it by myself.</span></div><div><span class="Apple-style-span" style="font-size: 12.5px; "><br></span></div>
<div>I have another little question.</div><div>The three translational modes are about 70cm^-1 in paramagnetic bulk material.<span class="Apple-style-span" style="font-size: 12.5px; "> How can I reduce them below 10cm^-1?(</span><span class="Apple-style-span" style="font-size: 12.5px; ">The "conv_thr" in pw.x is 10^-8, and tr2_ph in ph.x is 10^-12.</span></div>
<div><span class="Apple-style-span" style="font-size: 12.5px; ">)</span></div><div><br></div><div><br></div><div><span class="Apple-style-span" style="border-collapse: separate; font-family: arial; font-size: small; ">On Wed, Jan 19, 2011 at 6:28 PM, Andrea Dal Corso <span dir="ltr"><<a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a>></span> wrote:</span></div>
</span><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div><div></div><div class="h5"><br>
On Wed, 2011-01-19 at 17:37 +0800, xirainbow wrote:<br>
> Dear professor Andrea Dal Corso:<br>
> Thank you for you quickly reply.<br>
> I follow your suggestion in scf calculation and add noncolin= .TRUE.“<br>
> with occupations = 'fixed'<br>
> The calculated absolute magnetization = 0.01 Bohr mag/cell in<br>
> scf output.<br>
> However in LSDA+smearing calculation, absolute magnetization =<br>
> 5.68 Bohr mag/cell.<br>
> The following is my <a href="http://scf.in" target="_blank">scf.in</a>. Is there anything wrong?<br>
> Thank you very much:)<br>
><br>
><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 = '~/espresso-4.2.1/pseudo'<br>
> /<br>
><br>
><br>
> &SYSTEM<br>
> ibrav = 2<br>
> celldm = 14.20419765 !bohr<br>
> nat = 10<br>
> ntyp = 4<br>
> ecutwfc = 70<br>
> ecutrho = 560<br>
> nbnd = 100<br>
> nosym = .FALSE.<br>
> occupations = 'fixed'<br>
> noncolin = .TRUE.<br>
<br>
</div></div>Please add the starting magnetizations...<br>
<font color="#888888"><br>
Andrea<br>
</font><div><div></div><div class="h5"><br>
<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>
><br>
> K_POINTS {automatic}<br>
> 6 6 6 0 0 0<br>
><br>
><br>
><br>
><br>
><br>
> On Wed, Jan 19, 2011 at 4:41 PM, Andrea Dal Corso <<a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a>><br>
> wrote:<br>
><br>
><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<br>
> alternative<br>
> > algorithm, different from the default one (if trans .and.<br>
> 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<br>
> 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,<br>
> Mn2=51.2;<br>
> ><br>
> ><br>
> > I will describe my calculation procedure using 4.2.1 in<br>
> 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,<br>
> Mn2=51.2;)<br>
> > or with:<br>
> > epsil = .TRUE. , trans = .TRUE.<br>
> > (In this condition , effective charges of Mn1=7.79,<br>
> Mn2=7.78;)<br>
> ><br>
> ><br>
> > (The reason is why I restart scf is below:<br>
> > "starting_magnetization" must be used with "smearing".<br>
> However,<br>
> > "smearing" will give a metal result. Effective charges can<br>
> not be<br>
> > calculated for metal. But, CaMnO3 is really a insulator AFM.<br>
> > "occupations=fixed" can get a insulator result. However it<br>
> must used<br>
> > with "tot_magnetization". If I use "tot_magnetization=0", I<br>
> will get a<br>
> > PM no AFM state.<br>
> > In the end, I use "smearing"+"starting_magnetization" to get<br>
> a AFM<br>
> > metal. Then I use "fixed"+"tot_magnetization" to get a AFM<br>
> 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<br>
> accessary.<br>
> > Thanks:)<br>
><br>
><br>
> The phonon with LSDA + constraint is not programmed. So it<br>
> will not<br>
> work. If the AFM insulator is the ground state then you should<br>
> obtain it<br>
> with noncolin=.true. without constraint. In this case ph.x at<br>
> gamma<br>
> should work and you should get the correct effective charges.<br>
> If not<br>
> please provide the complete input.<br>
><br>
> HTH,<br>
><br>
> Andrea<br>
><br>
><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<br>
> metallic system<br>
> > or q/=0<br>
> > !trans = .TRUE. !if trans .and. epsil effective<br>
> 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>
><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">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">dalcorso@sissa.it</a><br>
><br>
><br>
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><br>
><br>
><br>
> --<br>
> ____________________________________<br>
> Hui Wang<br>
> School of physics, Fudan University, Shanghai, China<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
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--<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">dalcorso@sissa.it</a><br>
<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>____________________________________<br>Hui Wang<br>School of physics, Fudan University, Shanghai, China<br>