<div dir="ltr">Dear All:<div><br></div><div>I am trying to learn about calculating stm image with constant current mode with pp.x. The following is the input from example03 of pp.x.</div><div><br></div><div><br></div><div>############# first is scf part ###############</div><div><br></div><div><div> &control</div><div> calculation = 'scf'</div><div> restart_mode='from_scratch',</div><div> title='AlAs 110 surface slab, relaxed (central plane fixed)'</div><div> pseudo_dir = './',</div><div> outdir='./',</div><div> prefix='AlAs110'</div><div> /</div><div> &system</div><div> ibrav= 8, celldm(1) =7.424621202, celldm(2)=1.414213576,</div><div> celldm(3)= 6.00000,</div><div> nat= 14, ntyp= 2,</div><div> ecutwfc =14.0,</div><div> /</div><div> &electrons</div><div> mixing_mode = 'plain'</div><div> mixing_beta = 0.7</div><div> conv_thr = 1.0d-6</div><div> /</div><div> ATOMIC_SPECIES</div><div> Al 26.98 Al.pz-vbc.UPF</div><div> As 74.92 As.pz-bhs.UPF</div><div>ATOMIC_POSITIONS</div><div> As 0.000000000 -0.044777195 -0.058158722</div><div> Al 0.500000000 0.251460333 0.113525468</div><div> As 0.500000000 0.712279009 0.504183885</div><div> Al 0.000000000 1.067633546 0.480460620</div><div> As 0.000000000 -0.003937059 0.995826731</div><div> Al 0.500000000 0.351400965 1.004220212</div><div> As 0.000000000 -0.003937059 2.004173269</div><div> Al 0.500000000 0.351400965 1.995779788</div><div> As 0.500000000 0.712279009 2.495816115</div><div> Al 0.000000000 1.067633546 2.519539380</div><div> As 0.000000000 -0.044777195 3.058158722</div><div> Al 0.500000000 0.251460333 2.886474532</div><div> As 0.500000000 0.707106800 1.500000000</div><div> Al 0.000000000 1.060660200 1.500000000</div><div>K_POINTS {automatic}</div><div> 6 2 1 0 0 0</div></div><div><br></div><div>############### then is the non scf part #############</div><div><br></div><div><div> &control</div><div> calculation = 'nscf'</div><div> restart_mode='from_scratch',</div><div> title='AlAs 110 surface slab, relaxed (central plane fixed)'</div><div> pseudo_dir = './',</div><div> outdir='./',</div><div> prefix='AlAs110'</div><div> /</div><div> &system</div><div> ibrav= 8, celldm(1) =7.424621202, celldm(2)=1.414213576,</div><div> celldm(3)= 6.00000,</div><div> nat= 14, ntyp= 2,</div><div> occupations='smearing', smearing='gaussian', degauss=0.01, nbnd=34,</div><div> ecutwfc =14.0,</div><div> /</div><div> &electrons</div><div> mixing_mode = 'plain'</div><div> mixing_beta = 0.7</div><div> conv_thr = 1.0d-6</div><div> /</div><div> ATOMIC_SPECIES</div><div> Al 26.98 Al.pz-vbc.UPF</div><div> As 74.92 As.pz-bhs.UPF</div><div>ATOMIC_POSITIONS</div><div> As 0.000000000 -0.044777195 -0.058158722</div><div> Al 0.500000000 0.251460333 0.113525468</div><div> As 0.500000000 0.712279009 0.504183885</div><div> Al 0.000000000 1.067633546 0.480460620</div><div> As 0.000000000 -0.003937059 0.995826731</div><div> Al 0.500000000 0.351400965 1.004220212</div><div> As 0.000000000 -0.003937059 2.004173269</div><div> Al 0.500000000 0.351400965 1.995779788</div><div> As 0.500000000 0.712279009 2.495816115</div><div> Al 0.000000000 1.067633546 2.519539380</div><div> As 0.000000000 -0.044777195 3.058158722</div><div> Al 0.500000000 0.251460333 2.886474532</div><div> As 0.500000000 0.707106800 1.500000000</div><div> Al 0.000000000 1.060660200 1.500000000</div><div>K_POINTS {automatic}</div><div> 12 4 1 0 0 0</div></div><div><br></div><div>################# then is the stm constant current part ##########</div><div><br></div><div><div> &inputpp</div><div> prefix = 'AlAs110'</div><div> outdir='./',</div><div> filplot = 'AlAsresm+1.0'</div><div> sample_bias=0.0735d0,</div><div> plot_num= 5</div><div> /</div><div> &plot</div><div> nfile=1</div><div> filepp(1)='AlAsresm+1.0'</div><div> weight(1)=1.0</div><div> iflag=2</div><div> output_format=3 </div><div> fileout='AlAs110.pp_isostm+.XSF'</div><div> e1(1)=7.0, e1(2)=0.0, e1(3)=0.0</div><div> e2(1)=0.0, e2(2)=7.07107, e2(3)=0.0</div><div> nx=150, ny=150</div><div> isostm_flag=.true.</div><div> isovalue=0.00005</div><div> heightmin=0.4</div><div> heightmax=0.75</div><div> direction=1</div><div> /</div></div><div><br></div><div>The result I have obtained is very strange. The input file already shows "heightmin = 0.4" and "heightmax = 0.75", so I am thinking the output produces the z coordinates for those points agreeing isovalue of 0.00005 and within the range Z*(0.4~0.75) (Z is the length of z dimension of the box). I suppose that the output I have should be between 23.573641935*0.4 to 23.573641935*0.75, where 23.573641935 is the z dimension of the box. However, the output shows:</div><div><br></div><div>Min, Max, imaginary charge: -17.455569 73.879219 0.000000<br></div><div><br></div><div>which already exceed the values I expect. I am totally lost about that it produces in the output file.</div><div><br></div><div>Could somebody help me with this? Thanks very much ~</div><div><br></div><div>Tao</div><div><br></div><div><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div><div><div><font size="2"><span style="font-family:'times new roman',serif">Tao Sun (Victor)<br></span></font></div><font size="2"><span style="font-family:'times new roman',serif">Graduate student<br></span></font></div><font size="2"><span style="font-family:'times new roman',serif">Department of Mechanical Science and Engineering<br></span></font></div><font size="2"><span style="font-family:'times new roman',serif">University of Illinois at Urbana-Champaign (UIUC)</span></font><br></div></div>
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