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<body class='hmmessage'><div dir='ltr'>Dear all,<BR>
I'm using WANNIER90 (Release: 1.1.1) as a library with pwscf and epw.x for Copper. Although I'm using the same starting projections as the example (I've also tried starting with 'random') with 15 bands (7 WFs) and an 8x8x8 k-point mesh the Im/Re ratio is still quite high especially for the interstitial WF (6 and 7). The spread is also somewhat larger than the example found here: <A href="http://www.tcm.phy.cam.ac.uk/~jry20/wannier/copper.html">http://www.tcm.phy.cam.ac.uk/~jry20/wannier/copper.html</A>.<BR>
The band structure reproduces well and the visualization of the (1-5) WF look like 3<EM>d</EM><SUB><EM>x</EM><SUP style="FONT-SIZE: smaller">2</SUP>-<EM>y</EM><SUP style="FONT-SIZE: smaller">2</SUP></SUB> , 3<EM>d</EM><SUB><EM>z</EM><SUP style="FONT-SIZE: smaller">2</SUP></SUB> , 3<EM>d</EM><SUB><EM>xy</EM></SUB>, 3<EM>d</EM><SUB><EM>xz</EM></SUB>, and 3<EM>d<SUB>yz</SUB></EM><EM><SUB> </SUB></EM>orbitals whereas the 6 & 7 WF look like distorted s orbitals. I've included guiding_centres = T as well but I'm still getting imaginary WF. I have included the center/spread data, Im/Re ratio data, the .win file created by epw.x as well as the pwscf.in file for my system. Thank you in advance for any suggestions on how to remedy this situation.<BR>
Final State<BR> WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.47410645<BR> WF centre and spread 2 ( 0.000000, 0.000000, 0.000000 ) 0.45976002<BR> WF centre and spread 3 ( 0.000000, 0.000000, 0.000000 ) 0.45976002<BR> WF centre and spread 4 ( 0.000000, 0.000000, 0.000000 ) 0.47410482<BR> WF centre and spread 5 ( 0.000000, 0.000000, 0.000000 ) 0.45975935<BR> WF centre and spread 6 ( -0.889018, 0.889018, 0.889018 ) 1.83568265<BR> WF centre and spread 7 ( 0.889018, -0.889018, -0.889018 ) 1.83568265<BR> Sum of centres and spreads ( 0.000000, 0.000000, 0.000000 ) 5.99885597<BR>
Spreads (Ang^2) Omega I = 5.398459543<BR> ================ Omega D = 0.006910496<BR> Omega OD = 0.593485936<BR> Final Spread (Ang^2) Omega Total = 5.998855975<BR> ------------------------------------------------------------------------------<BR>
Omega Invariant: 1-s^2 = 5.398459543 (Ang^2)<BR> -2log s = 5.917906434 (Ang^2)<BR> acos^2 = 5.729169696 (Ang^2)<BR> Wannier Function Num: 1 Maximum Im/Re Ratio = 0.075234<BR> Wannier Function Num: 2 Maximum Im/Re Ratio = 0.632363<BR> Wannier Function Num: 3 Maximum Im/Re Ratio = 0.718934<BR> Wannier Function Num: 4 Maximum Im/Re Ratio = 0.071312<BR> Wannier Function Num: 5 Maximum Im/Re Ratio = 1.014505<BR> Wannier Function Num: 6 Maximum Im/Re Ratio = 2.203505<BR> Wannier Function Num: 7 Maximum Im/Re Ratio = 3.094914<BR>***.win file:<BR>
begin projections<BR> Cu:d<BR> f=0.25,0.25,0.25:s<BR> f=-0.25,-0.25,-0.25:s<BR>end projections<BR>num_wann 7<BR>iprint 5<BR>dis_win_min 0.000<BR>dis_win_max 40.000<BR>dis_froz_min 0.000<BR>dis_froz_max 20.000<BR>num_iter 3000<BR>search_shells 20<BR> Begin Kpoint_Path<BR>
G 0.00 0.00 0.00 X 0.50 0.50 0.00<BR>
X 0.50 0.50 0.00 W 0.75 0.50 0.25<BR>
W 0.75 0.50 0.25 L 0.50 0.50 0.50<BR>
L 0.50 0.50 0.50 G 0.00 0.00 0.00<BR>
G 0.00 0.00 0.00 K 0.75 0.3750 0.3750<BR>
End Kpoint_Path<BR>
bands_plot = .true.<BR>
wannier_plot = true<BR>
num_bands = 15<BR>
dis_num_iter=9000<BR>
dis_mix_ratio=0.2<BR>
guiding_centres = T<BR>
<BR>
***pwscf.in:<BR>
&control<BR> calculation='scf',<BR> prefix='Cu',<BR> pseudo_dir = '../../pp/',<BR> outdir='./',<BR> /<BR> &system<BR> ibrav = 2 ,<BR> celldm(1) = 6.72 ,<BR> nat= 1 ,<BR> ntyp = 1 ,<BR> ecutwfc = 80.0<BR> occupations = 'smearing',<BR> smearing = 'marzari-vanderbilt'<BR> nbnd = 15<BR> degauss = 0.001<BR> nosym=.true.<BR> /<BR> &electrons<BR> mixing_beta = 0.1<BR> conv_thr = 1.0d-8<BR> /<BR>ATOMIC_SPECIES<BR> Cu 63.55 Cu.pw-mt_fhi.UPF<BR>ATOMIC_POSITIONS crystal<BR>Cu 0.000000000 0.000000000 0.000000000<BR>K_POINTS AUTOMATIC<BR>16 16 16 0 0 0<BR><BR>
<BR>Thank you!!<BR>
Jennifer<BR>
<BR>
<P class=ecxMsoNormal><B><SPAN style="FONT-FAMILY: 'Book Antiqua','serif'; COLOR: #1f497d; FONT-SIZE: 12pt">Jennifer L. Wohlwend</SPAN></B></P>
<P class=ecxMsoNormal><B><SPAN style="FONT-FAMILY: 'Book Antiqua','serif'; COLOR: #1f497d; FONT-SIZE: 12pt"></SPAN></B><SPAN style="FONT-FAMILY: 'Book Antiqua','serif'; COLOR: #1f497d; FONT-SIZE: 10pt">Universal Technology Corporation</SPAN></P> </div></body>
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