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 slab z(k) z(k+1) crossing(iorb=1,norb)* > * 1 0.0000 0.0673 0.0673 111100000000* > *.........* > * 20 1.2793 1.3467 0.0673 000001111111* > * 21 1.3467 1.4140 0.0673 000000001111 "* > > 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 >