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Dear Wannier90 users,<br>
<br>
I am a new user of Wannier90. I have two questions, and I will be very thankful if you can help me out.</div>
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<br>
I am trying to find MLWFs for the cuprate La4Ba2Cu2O10. A DFT LDA calculation shows (using the Vienna-Ab-Initio Simulation package) that it has 2 narrow bands around the Fermi level, with a dispersion of only a few meV. They are well separated from all the
other bands. My axes are along the lattice vectors of the SC cell and the Cu-O planes are at 45 degrees to the walls of the cell.<br>
<br>
What I understand from the site-and-band projected DOS (in VASP) is that each of the two bands is the sum of antibonding Cu-dxy and Cu-dz2-r2. <span style="font-size: 12pt;">There is one band per copper atom. </span><span style="font-size: 12pt;">Both Cu-dxy
and Cu-dz2-r2 have two peaks, one at Fermi energy and one significantly below. Is there a way to incorporate that in my initial projections? For my 2 wannier functions, wannier90 allows only specific values of 'l' and 'm' as initial projection. The only projection
that converges is Cu-dz2. </span></div>
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<br>
<br>
My second question is about the use of narrow gaussian states centered at one of the main lobes of the Cu-d contribution as projection. Is that possible in Wannier90? As a first step of my calculation, I am trying to replicate the MLWFs in existing literature
(PRL 89,16(2002)) where the use of this specific projection is quoted. <br>
<br>
</div>
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<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;"><font size="3">I am copying below my .win file (without the k-point list). Delta spread becomes ~10E-11 only after 180 odd steps. The program does not converge below Delta-spread
~10E-02 for most other values of trial_step, and for any other projection. Energy from VASP itself is well-converged.</font><br>
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<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">exclude_bands = 1-72,75-160</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">num_wann = 2</div>
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<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">begin projections</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">c=0.00,3.42,2.93:dz2</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">c=3.42,0.00,2.93:dz2</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">end projections</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;"><br>
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<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">num_iter = 200</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">guiding_centres = TRUE</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">trial_step = 1.9</div>
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<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">begin unit_cell_cart</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;"> 6.8447000 0.0000000 0.0000000</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;"> 0.0000000 6.8447000 0.0000000</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;"> 0.0000000 0.0000000 5.8637000</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">end unit_cell_cart</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;"><br>
</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">begin atoms_cart</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">La 1.1964536 4.6188036 0.0000000</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">La 2.2258964 1.1964536 0.0000000</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">La 5.6482464 2.2258964 0.0000000</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">La 4.6188036 5.6482464 0.0000000</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">Ba 0.0000000 0.0000000 2.9318500</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">Ba 3.4223500 3.4223500 2.9318500</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">Cu 0.0000000 3.4223500 2.9318500</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">Cu 3.4223500 0.0000000 2.9318500</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">O 0.0000000 0.0000000 0.0000000</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">O 3.4223500 3.4223500 0.0000000</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">O 2.4818882 5.9042382 1.5509486</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">O 2.4818882 5.9042382 4.3127514</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">O 0.9404618 2.4818882 1.5509486</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">O 0.9404618 2.4818882 4.3127514</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">O 4.3628118 0.9404618 1.5509486</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">O 4.3628118 0.9404618 4.3127514</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">O 5.9042382 4.3628118 1.5509486</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">O 5.9042382 4.3628118 4.3127514</div>
<div name="divtagdefaultwrapper" id="divtagdefaultwrapper" style="margin: 0px;">end atoms_cart</div>
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Thank a lot you for your time.<br>
<br>
Regards,</div>
<div style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">
Soham.<br>
<br>
Soham S. Ghosh</div>
<div style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">
Graduate Student<br>
Department of Physics,</div>
<div style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">
Florida State University<br>
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