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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">Dear Stefano,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">thanks a lot for your kind reply! One thing is still not clear for me. Could you please clarify it? Please see below.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">> the corresponding relevant real space vectors vectors are therefore given by<br>
> r(i) = (n1-1)*at(i,1)+(n2-1)*at(i,2)+(n3-1)*at(i,3) + their periodic refolding to points nearest the origin
<br>
> a few examples should clarify:<br>
> 1 1 1 -> r = 0<br>
> 2 1 1 -> r = a1<br>
> 8 1 1 -> r = -a1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><a name="_MailEndCompose"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">It’s true for the same atoms, for example<o:p></o:p></span></a></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">8 8 8<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 1 1 1 1 (atom1=atom2=1)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 1 1 1 5.72142674655E-02<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 2 1 1 -1.06343912107E-02<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 3 1 1 1.01649714042E-04<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 4 1 1 4.15611567060E-06<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 5 1 1 -6.46046533014E-06<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 6 1 1 4.15611567060E-06<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 7 1 1 1.01649714042E-04<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 8 1 1 -1.06343912107E-02<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">and indeed<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">1 1 1 -> r = 0<br>
2 1 1 -> r = a1<br>
8 1 1 -> r = -a1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">However, if we take
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 3 5 0 7.3434758 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 1.000000000 0.000000000 0.000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 0.000000000 1.000000000 0.000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 0.000000000 0.000000000 1.000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 1 'Sr ' 79860.7444956297
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 2 'Ti ' 43628.1015381455
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 3 'O ' 14582.5610075711
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 1 1 0.0000000000 0.0000000000 0.0000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 2 2 0.5000000000 0.5000000000 0.5000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 3 3 0.5000000000 0.5000000000 0.0000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 4 3 0.5000000000 0.0000000000 0.5000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 5 3 0.0000000000 0.5000000000 0.5000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">T<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 6.2439081 0.0000000 0.0000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 0.0000000 6.2439081 0.0000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 0.0000000 0.0000000 6.2439081<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 2.4363133 0.0000000 0.0000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 0.0000000 2.4363133 0.0000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 0.0000000 0.0000000 2.4363133<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 7.3260124 0.0000000 0.0000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 0.0000000 7.3260124 0.0000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 0.0000000 0.0000000 7.3260124<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> -2.0082996 0.0000000 0.0000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 0.0000000 -2.0082996 0.0000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 0.0000000 0.0000000 -5.7457266<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 4<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> -2.0082996 0.0000000 0.0000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 0.0000000 -5.7457266 0.0000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 0.0000000 0.0000000 -2.0082996<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 5<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> -5.7457266 0.0000000 0.0000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 0.0000000 -2.0082996 0.0000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 0.0000000 0.0000000 -2.0082996<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 8 8 8<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">…..<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">…..<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 1 1 1 2 (<b>atom1(atom of origin)=2, atoms2=1</b>)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 1 1 1 -1.52661521097E-03<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 2 1 1 -1.52661520884E-03<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 3 1 1 -2.40826237874E-04<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 4 1 1 -1.56748657082E-04<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 5 1 1 -9.53993420913E-05<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 6 1 1 -9.53993442291E-05<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 7 1 1 -1.56748429042E-04<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 8 1 1 -2.40826009834E-04<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">and R-R0 is not anymore (n1-1)*a+(n2-1)*b+(n3-1)*c, but should include difference between atoms like<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">R-R0=(n1-1)*a+(n2-1)*b+(n3-1)*c+( R_cell(atom1) – R_cell(atom2))<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">this way
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 1 1 1 -1.52661521097E-03 R-R0=-a/2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 2 1 1 -1.52661520884E-03 R-R0= a/2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 3 1 1 -2.40826237874E-04 R-R0= 3a/2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 4 1 1 -1.56748657082E-04<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 5 1 1 -9.53993420913E-05<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 6 1 1 -9.53993442291E-05<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 7 1 1 -1.56748429042E-04<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 8 1 1 -2.40826009834E-04 R-R0=-3a/2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">Moreover in SUBROUTINE frc_blk i don’t find the place where the difference between atoms is taken into account<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">…<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">r(i) = n1*at(i,1)+n2*at(i,2)+n3*at(i,3)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR-CH" style="font-size:12.0pt;font-family:"Cambria",serif;color:black">…<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR-CH" style="font-size:12.0pt;font-family:"Cambria",serif;color:black">arg = tpi*(q(1)*r(1) + q(2)*r(2) + q(3)*r(3))<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="FR-CH" style="font-size:12.0pt;font-family:"Cambria",serif;color:black">
</span><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">DO ipol=1, 3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> DO jpol=1, 3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> dyn(ipol,jpol,na,nb) = &<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> dyn(ipol,jpol,na,nb) + &<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> (frc(m1,m2,m3,ipol,jpol,na,nb)+f_of_q(ipol,jpol,na,nb)) &<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> *CMPLX(COS(arg),-SIN(arg),kind=DP)*weight<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">…<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">another small question why in SUBROUTINE frc_blk the summation goes from -2N to 2N ???<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> DO n1=-2*nr1,2*nr1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> DO n2=-2*nr2,2*nr2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> DO n3=-2*nr3,2*nr3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">Alexander<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">From: pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] On Behalf Of stefano de gironcoli<br>
Sent: 06 November 2014 18:55<br>
To: PWSCF Forum<br>
Subject: Re: [Pw_forum] IFCs and supercell<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">dear Alexander,<br>
<br>
the grid correspond to a 8x8x8 supercell (or rather to the FFT of a 8x8x8 q-point grid ... which is the same)
<br>
<br>
atomic pairs are specified by the indices of the two atoms in the unit cell plus the direct lattice vector connecting the two cells in which they are located with two important details to be considered<br>
1) the origin is the 1,1,1 element of the list<br>
2) the IFC are obtained by a FFT from the dynamical matrices of the q-point grid and are therefore written assuming 8 8 8 periodicity (in the present case)<br>
the corresponding relevant real space vectors vectors are therefore given by<br>
r(i) = (n1-1)*at(i,1)+(n2-1)*at(i,2)+(n3-1)*at(i,3) + their periodic refolding to points nearest the origin
<br>
a few examples should clarify:<br>
1 1 1 -> r = 0<br>
2 1 1 -> r = a1<br>
8 1 1 -> r = -a1<br>
<br>
the routine weight play the fundamental role of trimming the vector in such a way the only the points inside the wigner-seitze<br>
cell of the supercell contribute<br>
weight (r) = 1 if r is inside the WS cell<br>
weight (r) = 0 if r is ouside the WS cell<br>
weight (r) = 1/(n+1) if r is on the surface of the WS cell where n is the number of planes that pass through it<br>
<br>
stefano<br>
<br>
On 11/06/2014 06:14 PM, Kvasov Alexander wrote:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">Dear All,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">My question is: how the supercell (which is used by q2r and matdyn) is specified? If anybody has any information about this I would highly appreciate.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">“fltau” option of matdyn gives atomic positions only for 1 cell and not for N1xN2xN3 supercell.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">Apparently, there are some tricks… for example, here one has some IFCs for 8x8x8 grid of SrTiO3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">...<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 8 8 8<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 1 1 1 1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 1 1 1 5.72142674655E-02<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 2 1 1 -1.06343912107E-02<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 3 1 1 1.01649714042E-04<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 4 1 1 4.15611567060E-06<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 5 1 1 -6.46046533014E-06<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 6 1 1 4.15611567060E-06<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 7 1 1 1.01649714042E-04<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> 8 1 1 -1.06343912107E-02<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">...<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">1. first, IFC values decries with N1 and then increase, so they have to be shuffled<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">2. second, it seems SUBROUTINE setupmat and frc_blk is the right place to look for this<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">…<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">DO na=1, nat<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> DO nb=1, nat<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> total_weight=0.0d0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> DO n1=-2*nr1,2*nr1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> DO n2=-2*nr2,2*nr2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> DO n3=-2*nr3,2*nr3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> !<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> ! SUM OVER R VECTORS IN THE SUPERCELL - VERY VERY SAFE RANGE!<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> !<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> DO i=1, 3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> r(i) = n1*at(i,1)+n2*at(i,2)+n3*at(i,3)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> END DO<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">…<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">but summation goes from -2N to 2N, which is not clear for me.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">3. what is “weight” in SUBROUTINE setupmat and frc_blk<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">If anybody could explain what is going on here it would be great!<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">Sincerely yours,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">Alexander Kvasov<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Cambria",serif;color:black">Scientist<o:p></o:p></span></p>
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