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<body><div>Dear Dr. Paolo,</div><div><br></div><div>Many thanks for the explanation!</div><div><br></div><div>I read make_pointlists.f90 to understand this. About the radius, I think, would not it be reasonable to calculate distmin in a.u. cartesian coordinates, and then directly get r_m(nt) in a.u. unit, finally give its equivalent of alat unit as r_m(nt)/alat? That would ensure a same integration for all cases (and won't be harmful if an option for r_m is directly allowed in input)</div><div><br></div><div>Yi Wang</div><div><br></div><div>
-- <div id="M2Signature"><div>Yi Wang<br>Ph.D candidate at Nanjing University of Science and Technology</div><div><br></div></div></div><div>On Mon, 05 Sep 2016 18:00:25 +0800, Paolo Giannozzi <p.giannozzi@gmail.com> wrote:<br></div><br><blockquote style="margin: 0 0 0.80ex; border-left: #0000FF 2px solid; padding-left: 1ex"><div dir="ltr"><div>In the first case, lattice parameter alat = the value of celldm(1);<br>in the second case, alat = length of the first cell vector ("a" in crystallography).<br>There is a factor sqrt(3) difference. <br><br>The "atomic magnetization" (whatever it means) is computed by integrating over a sphere whose radius is a fixed fraction of the lattice parameter (look for r_m in the output). So the two magnetizations differ even if everything else is the same<br><br></div><div>Paolo<br></div><div><br><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Sep 3, 2016 at 5:19 AM, Yi Wang <span dir="ltr"><<a href="mailto:wangwy13@gmail.com" target="_blank">wangwy13@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi, dear developers,<br>
<br>
I'm using PW v5.4 to do some calculation, I found the population analysis<br>
printed during scf calculation has a strange behavior depending on the<br>
settings of cell_parameter.<br>
<br>
bellowing is the input where I found the strange thing:<br>
as you may see, here, I use celldm(1) and alat to control the cell<br>
parameters. I got a m=1.36 in this case.<br>
If I change the cell parameters in the form of "CELL_PARAMETERS bohr", I<br>
got m=1.96.<br>
In both cases, the "total magnetization" is 1.96 (the cutoff is not<br>
converged for the potential, but anyway, potentials and cutoffs are<br>
irrelevant, I've checked both of them)<br>
The geometry is essentially the same, but the analysis is very different,<br>
energy, "total" and "absolute" magnetizations are not affected, of course.<br>
<br>
May I also ask is the analysis printed during scf is the Mulliken analysis?<br>
<br>
<br>
&control<br>
calculation = 'scf' ,<br>
prefix = 'pwscf' ,<br>
outdir = './tempfft/' ,<br>
pseudo_dir = './' ,<br>
restart_mode = from_scratch ,<br>
disk_io= 'none'<br>
/<br>
&system<br>
ibrav = 0 ,<br>
ecutwfc = 80 ,<br>
occupations = 'tetrahedra' ,<br>
nspin=2,<br>
nbnd= 18 ,<br>
nat = 1 ,<br>
ntyp = 1 ,<br>
use_all_frac=.TRUE.<br>
celldm(1)=2.7120201830,<br>
starting_magnetization( 1 )= 0.26,<br>
/<br>
&electrons<br>
conv_thr = 1d-12 ,<br>
diagonalization = 'david' ,<br>
mixing_mode = 'plain' ,<br>
startingpot = 'atomic' ,<br>
startingwfc = 'atomic+random' ,<br>
mixing_beta = 0.12 ,<br>
mixing_ndim = 10,<br>
/<br>
CELL_PARAMETERS alat<br>
-1 1 1<br>
1 -1 1<br>
1 1 -1<br>
ATOMIC_SPECIES<br>
Fe 55.845 Fe.gth.upf<br>
ATOMIC_POSITIONS bohr<br>
Fe 0 0 0<br>
K_POINTS automatic<br>
20 20 20 0 0 0<br>
<br>
<br>
Thanks for your attention.<br>
<span class="HOEnZb"><font color="#888888"><br>
Yi Wang<br>
<br>
--<br>
Yi Wang<br>
Ph.D candidate at Nanjing University of Science and Technology<br>
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</font></span></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
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