<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Yumin Qian,<br>You may want to check with another pseudopotential for Oxygen. It might be totally unrelated but I've seen this attached in the details part:<br><pre>Warning: this O psp has been tested in liquid water simulations by <br>Patrick Sit and Nicola Marzari. Results for the diffusion coefficient<br>and pair correlation functions were at odd with those obtained with <br>other ultrasoft or norm-conserving pseudopotentials, and recently<br>published result.<span style="font-family: arial;"><br></span></pre>Emine Kucukbenli, grad student, SISSA, Italy.<br><br>--- On <b>Thu, 3/12/09, yumin qian <i><yuminqian@gmail.com></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;">From: yumin qian <yuminqian@gmail.com><br>Subject: Re: [Pw_forum] fixed spin moment calculation<br>To: "PWSCF
Forum" <pw_forum@pwscf.org><br>Date: Thursday, March 12, 2009, 1:01 PM<br><br><div id="yiv447664868"><div>Sorry for confuse you , After checking the input and output file , I found that I also did a LiVO2 crystal calcualtion with the same problem, the input file I posted is for LiNiO2 and the output file I posted is for LiVO2 , here is the complete input and output file from the same calcualtion<br>
<br>&control<br> calculation='scf'<br> restart_mode='from_scratch' ,<br> pseudo_dir = '~/software/espresso-4test/pseudo',<br> outdir='outscf'<br> nstep=60<br> prefix='AFM-type'<br>
tstress = .true.<br> tprnfor = .true.<br> wf_collect=.true.<br> /<br> &system<br> ibrav = 0, nat=16 , ntyp= 4,<br> ecutwfc = 35.0, ecutrho = 300.0,<br> occupations='tetrahedra',<br> nspin=2,constrained_magnetization='atomic',lambda=5.0,<br>
starting_magnetization(1)= 0.0,<br>starting_magnetization(2)= 1.8,<br>starting_magnetization(3)=-1.8,<br>starting_magnetization(4)= 0.0,<br>lda_plus_u=.true.<br>Hubbard_U(1)=0.0<br>Hubbard_U(2)=3.0<br>Hubbard_U(3)=3.0<br>
Hubbard_U(4)=0.0<br> <br> /<br> &electrons<br> diagonalization='david',<br> conv_thr = 1.0e-7,<br> mixing_beta = 0.5,<br> /<br> <br>ATOMIC_SPECIES<br>Li 6.914 Li.pbe-n-mt_bw.UPF<br>V1 50.9415 V.pbe-n-van.UPF<br>
V2 50.9415 V.pbe-n-van.UPF<br>O 15.9994 O.pbe-van_bm.UPF<br>ATOMIC_POSITIONS {crystal}<br>Li 0.0000000000000000 0.0000000000000000 0.0<br>Li 0.0000000000000000 0.0000000000000000 0.5<br>Li 0.5000000000000000 0.5000000000000000 0.0<br>
Li 0.5000000000000000 0.5000000000000000 0.5<br>V1 0.0000000000000000 0.5000000000000000 0.25<br>V2 0.0000000000000000 0.5000000000000000 0.75<br>V2 0.5000000000000000 0.0000000000000000 0.25<br>V1 0.5000000000000000 0.0000000000000000 0.75<br>
O 0.2354848230051515 0.0000000000000000 0.35287967<br>O 0.2354848230051515 0.0000000000000000 0.85287967<br>O 0.7354848230051516 0.5000000000000000 0.35287967<br>O 0.7354848230051516 0.5000000000000000 0.85287967<br>
O 0.7645151769948484 0.0000000000000000 0.14712033<br>O 0.7645151769948484 0.0000000000000000 0.64712033<br>O 0.2645151769948484 0.5000000000000000 0.14712033<br>O 0.2645151769948484 0.5000000000000000 0.64712033<br>
K_POINTS {automatic}<br> 8 8 6 1 1 1<br>CELL_PARAMETERS (alat)<br> 9.903876 0.000000 0.000000<br> 0.000000 5.622988 0.000000<br> -6.542514 0.000000 20.135790</div>
<div> </div>
<div>the output file gives </div>
<div> </div>
<div> ==============================================================================<br> atom number 4 relative position : 0.1697 0.2839 1.0166<br> charge : 0.065485<br> magnetization : 0.000000<br>
magnetization/charge: 0.000000<br> constrained moment : 0.000000<br> <br> ==============================================================================<br> <br> ==============================================================================<br>
atom number 5 relative position : -0.1652 0.2839 0.5083<br> charge : 2.371448<br> magnetization : 1.554551<br> magnetization/charge: 0.655528<br> constrained moment : 1.800000<br>
</div>
<div> </div>
<div>I also changed lambda from 1 to 5 and the final magnetic moment changed from 1.55 to 1.50 </div>
<div>so the parameter lambda seems have no impact on the final magnetic moment, there should be something wrong with my calcualtion but I can't spot this error. </div>
<div> </div>
<div> </div>
<div class="gmail_quote">2009/3/12 Gabriele Sclauzero <span dir="ltr"><<a rel="nofollow" target="_blank" href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span><br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0px 0px 0px 0.8ex; padding-left: 1ex;">Dear Yumin Qian,<br><br> There's something strange in this output. I think that atom number 5 should be a Ni<br>
one, since you were interested in the magnetization of that species, but then, why is the<br>charge around that atom only about 2.5? Ni should have 10 electrons in valence, so I would<br>expect to get a number around 10 for the charge (unless the atom goes in a very ionized<br>
state, but that seems highly unprobable to me).<br>Are you sure PPs and all the rest is OK?<br><font color="#888888"><br><br>GS<br></font>
<div class="im"><br>yumin qian wrote:<br>> thanks for your reply ,I changed the lambda=5.0 and used<br>> occupations='tetrahedra' but the magnetization still did not<br>> converge to the initial value ,but the total energy converged.<br>
> I do know what is the problem.<br></div>
<div class="im">> ==============================================================================<br>> > atom number 5 relative position : -0.1652 0.2839 0.5083<br>> > charge : 2.373353<br>
> > magnetization : 1.544423<br>> > magnetization/charge: 0.650735<br>> > constrained moment : 1.800000<br>> ><br>> ><br>> ==============================================================================<br>
> > the output file gives a magnetic moment of 1.5444 ,how should I do to<br>> > make the calculation converge to the starting_magnetization 1.8 ?<br>><br><br></div>--<br>
<div>
<div></div>
<div class="h5"><br><br>o ------------------------------------------------ o<br>| Gabriele Sclauzero, PhD Student |<br>| c/o: SISSA & CNR-INFM Democritos, |<br>| via Beirut 2-4, 34014 Trieste (Italy) |<br>
| email: <a rel="nofollow" target="_blank" href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>| phone: +39 040 3787 511 |<br>| skype: gurlonotturno |<br>o ------------------------------------------------ o<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Sincerely Y. M. Qian <br>Lab.of Condensed Matter Theory and Materials Computation <br>Institute of Physics <br>Chinese Academy of Sciences<br>Tel: + 8610 8264 9147<br>
<a rel="nofollow" target="_blank" href="mailto:E-Mail%3Ayuminqian@gmail.com">E-Mail:yuminqian@gmail.com</a> <br>P.O.Box 603 Beijing 100190<br>China <br><br>
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