Respected Sir/Madam,<br>First of all I would like to thank all the developers of PWSCF for writing such a beautiful readable code. After following suggestion of Gabriele Sclauzero, I looked at the .f90 files. I don't have experience in FORTRAN, but the explanatory comments are really helpful. I have few questions regarding spin polarized calculations. I would be grateful if you could help me.<br>
1.make_pointlists.f90 determines the radius of integration for local charge and magnetization. <br> In line 110<br> r_m(nt) = 0.5d0*distmin(nt)/1.2d0 * 0.99d0<br> integration radius is set to 0.416 of the closest distance from neighbouring atoms. What is the basis for choosing this factor? I got confused when the calculation on graphene ribbon calculation gives low estimate for the local charge. Here C site contains 4 electrons and charge corresponding to 0.416* C-C spacing is ~1.710 e. Does this mean the rest of the charge is diffused in the void?<br>
2. I would like to have the local moments reported after the end of each scf iteration for unconstrained collinear calculation. I set report = 1 , but it works only if i set lambda=0, constrained_magnetization='atomic' forcing it to be a constrained calculation. This workaround doesn't work for tot_magnetization. I think this has got to do with line 491 of electrons.f90.<br>
IF ( noncolin .AND. domag .or. i_cons==1) CALL report_mag()<br>How should I modify this line so as to report moments for unconstrained collinear and fixed total_magnetization calculations?<br>3. The reason I want this is to check the atomic moments and flip one of them to carry out scf calculation of the ferromagnetic state. The PDOS calculation also gives a set of moments. Which set of data should be used for the moments?<br>
<br clear="all">PS: I have attached relevant input and output below the signature.<br><br>Sincerely,<br>-- <br>Sreekar Guddeti<br>Undergraduate (5th year)<br>Engineering Physics<br>IIT Bombay<br>India<br><br>---------------<br>
Input<br>---------------<br>C-C spacing 2.6616 a.u.<br><br>---------------<br>Output lambda=0.0<br>---------------<br> Generating pointlists ...<br> new r_m : 0.2382 (alat units) 1.1084 (a.u.) for type 1<br>
new r_m : 0.2382 (alat units) 1.1084 (a.u.) for type 2<br> new r_m : 0.2382 (alat units) 1.1084 (a.u.) for type 3<br> new r_m : 0.2382 (alat units) 1.1084 (a.u.) for type 4<br>...<br>...<br>
...<br><br> ==============================================================================<br> atom number 1 relative position : 0.0000 0.0000 0.0000<br> charge : 1.698873<br> magnetization : 0.237509<br>
magnetization/charge: 0.139804<br> constrained moment : 0.400000<br><br> ==============================================================================<br><br> ==============================================================================<br>
atom number 2 relative position : 0.5000 -0.2887 0.0000<br> charge : 1.585202<br> magnetization : 0.771066<br> magnetization/charge: 0.486415<br> constrained moment : 0.800000<br>
<br> ==============================================================================<br><br> ==============================================================================<br> atom number 3 relative position : -0.5000 0.8660 0.0000<br>
charge : 1.585089<br> magnetization : -0.710778<br> magnetization/charge: -0.448415<br> constrained moment : -0.700000<br><br> ==============================================================================<br>
<br> ==============================================================================<br> atom number 4 relative position : 0.0000 0.5774 0.0000<br> charge : 1.696799<br> magnetization : -0.180967<br>
magnetization/charge: -0.106652<br> constrained moment : -0.300000<br><br> ==============================================================================<br><br><br>--------------------------<br>PDOS calculation<br>
--------------------------<br> Atom # 1: total charge = 3.9514, s = 0.9101, p = 3.0413, <br> spin up = 1.9279, s = 0.4517, p = 1.4762, <br> spin down = 2.0234, s = 0.4584, p = 1.5651, <br>
polarization = -0.0955, s = -0.0066, p = -0.0889, <br> Atom # 2: total charge = 4.1022, s = 0.9810, p = 3.1212, <br> spin up = 2.1723, s = 0.4962, p = 1.6761, <br> spin down = 1.9299, s = 0.4848, p = 1.4451, <br>
polarization = 0.2424, s = 0.0114, p = 0.2310, <br> Atom # 3: total charge = 4.1022, s = 0.9811, p = 3.1211, <br> spin up = 1.9299, s = 0.4848, p = 1.4451, <br> spin down = 2.1723, s = 0.4962, p = 1.6761, <br>
------------------------------------------------------------------------------------------<br> polarization = -0.2424, s = -0.0114, p = -0.2310, (need to flip this moment)<br>------------------------------------------------------------------------------------------<br>
Atom # 4: total charge = 3.9514, s = 0.9101, p = 3.0412, <br> spin up = 2.0234, s = 0.4584, p = 1.5651, <br> spin down = 1.9279, s = 0.4518, p = 1.4762, <br> polarization = 0.0955, s = 0.0066, p = 0.0889, <br>
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