[Pw_forum] How to control number of slabs in pwcond calculation?
Dear Hui Wang. There is no simple way to control the number of slabs. By default it is equal to nr3s, the number of smooth mesh points in the z direction (direction of transport), as defined in PW and which is controlled by the cut-off energy for pseudo wave functions. Anyway, I do not think there is any reason to change nrz by hands (not by changing the cut-off energy) ... Quoting xirainbow : > Dear all: I find the following content at > "/espresso-4.0.4/examples/example12/results/al.cond.out" file. > *" nrz = 21* > *.* > *k slabz(k) z(k+1) crossing(iorb=1,norb)* > *1 0. 0.0673 0.0673 * > *.* > * 20 1.2793 1.3467 0.0673 0111* > * 21 1.3467 1.4140 0.0673 "* > > I want to know, at *.cond.in input file, how to control the number of > slabs along z direction in left, right lead and scattering region, > respectively. > By the way, what is the meaning of "crossing(iorb=1,norb)"? it is 1 (or 0) if the nonlocal orbital iorb intersects (or not) the corresponding slab. Regards, Alexander > > Thanks in advance :) > > > > Hui Wang > School of physics, Nankai University, Tianjin, China > SISSA Webmail https://webmail.sissa.it/ Powered by Horde http://www.horde.org/
[Pw_forum] How to control number of slabs in pwcond calculation？
Dear* *Manoj Srivastava: * Thanks very much for your reply ??* * As I am not familiar with fortran, it is not a good idea for me to change the script ??* * I collect the distance between neighboring slabs?* * 4.57*0.0566=0.259 (ni.cond.out) 12*0.025=0.3 (Alwireal.cond.out) 5.3*0.0673=0.357 (al.cond.out) 12*0.025=0.3(for lead) 12*0.0257=0.308(for scattering) (AlwireH.cond.out) I think the default value for neighboring-slab distance is around 0.3 a.u. Thanks again ?? * Hui Wang School of physics, Nankai University, Tianjin, China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090912/a1f53635/attachment.htm
[Pw_forum] How to control number of slabs in pwcond calculation？
Dear all: I find the following content at "/espresso-4.0.4/examples/example12/results/al.cond.out" file. *" nrz = 21* *.* *k slabz(k) z(k+1) crossing(iorb=1,norb)* *1 0. 0.0673 0.0673 * *.* * 20 1.2793 1.3467 0.0673 0111* * 21 1.3467 1.4140 0.0673 "* I want to know, at *.cond.in input file, how to control the number of slabs along z direction in left, right lead and scattering region, respectively. By the way, what is the meaning of "crossing(iorb=1,norb)"? Thanks in advance ?? Hui Wang School of physics, Nankai University, Tianjin, China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090911/d976d60f/attachment.htm
[Pw_forum] How to control number of slabs in pwcond calculation？
Dear Hui Wang, I dont think there is a straight forward way of doing this, at least not that I know of. (Community members are most welcome to correct me on this).changing the number of slabs along z direction is determined using the unit cell length along z direction. Here is what I found upon some grep. I tried to show here only when we have only one region present, lets say left lead. from cond_out.f90 do k=1, nrzl write(stdout,'(2x,i3,2x,3f7.4,3x,80i1)') & k,zl(k),zl(k+1),zl(k+1)-zl(k),(crosl(iorb,k),iorb=1,norbl) enddo so if you wish to change the number of slabs along z direction, you need to change nrzl and so on from init_cond.f90 line 211 nrzl = nrzreg(1) line 86 nrz1=0.0 do iz = 2, 5 naux=(dwid(iz)+dz1*0.5d0)/dz1-nrz1 nrzreg(iz-1) = naux ... we have two options, dz1 and dwid(2) line 44 nrztot = nr3s if(nrztot/2*2.eq.nrztot) nrztot = nrztot+1 zlen = at(3,3) dz1 = zlen/nrztot zlen=z component of a_3 lattice vector. nr3s= smooth fft dimension in z direction, so if you could change nr3s, you might be able to change nrzl. now, dwid(2)- line 80 dwid(2) = bd2 line 60 if(flag.eq.'l') then bd2 = bdl from the input file description - bdl: right boundary of the left lead (left one is supposed to be at 0) I dont know how one can change smooth fft dimesion in z direction. I believe its done in SCF part not in PWCOND. Regards, Manoj On Fri, 11 Sep 2009, xirainbow wrote: > Dear all: I find the following content at > "/espresso-4.0.4/examples/example12/results/al.cond.out" file. > *" nrz = 21* > *.* > *k slabz(k) z(k+1) crossing(iorb=1,norb)* > *1 0. 0.0673 0.0673 * > *.* > * 20 1.2793 1.3467 0.0673 0111* > * 21 1.3467 1.4140 0.0673 "* > > I want to know, at *.cond.in input file, how to control the number of > slabs along z direction in left, right lead and scattering region, > respectively. > By the way, what is the meaning of "crossing(iorb=1,norb)"? > > Thanks in advance ?? > > > > Hui Wang > School of physics, Nankai University, Tianjin, China >
