<div dir="ltr"><div>After the third line of file <span style="font-family:Arial;white-space:normal">c2h3cho</span><span style="font-family:Arial">/drho-of-eign-5, add three lines with the three basis vectors. In your cases, they should be</span></div><div><span style="font-family:Arial"> 1.0 0.0 0.0</span></div><div><span style="font-family:Arial"> 0.0 1.0 0.0</span></div><div><span style="font-family:Arial"> 0.0 0.0 1.0</span></div><div><span style="font-family:Arial">(NO WARRANTY). For reasons I ignore, what is written for ibrav=0 is not consistent with what is read.<br></span></div><div><span style="font-family:Arial"><br></span></div><div><span style="font-family:Arial">Paolo<br></span></div><div><span style="font-family:Arial"></span></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Feb 26, 2021 at 4:51 PM <<a href="mailto:ykhuang@dicp.ac.cn">ykhuang@dicp.ac.cn</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p style="font-family:Arial">
<span style="font-family:Arial">Dear QE users and developers,</span>
</p>
<p style="font-family:Arial">
<span style="font-family:Arial">I want to test charge response of C2H3-CHO molecule. After reading TDDFPT/examples/example12, I perform scf and tddfpt calculation and successfully get converged results and series of </span><span style="font-family:Arial">drho-of-eign-# files. However, when I want to convert them to other format for visualization, I get:</span>
</p>
<p style="font-family:Arial">
<span style="font-family:Arial">"</span>
</p>
<blockquote style="margin:0px 0px 0px 40px;border:medium none;padding:0px">
<p style="font-family:Arial">
<span style="font-family:Arial">At line 123 of file plot_io.f90 (unit = 4, file = 'drho-of-eign-5')</span>
</p>
<p style="font-family:Arial">
<span style="font-family:Arial">Fortran runtime error: Bad real number in item 2 of list input</span>
</p>
</blockquote>
<p style="font-family:Arial">
<span style="font-family:Arial"> </span>
</p>
<div>
<span style="font-family:Arial">"</span>
</div>
<span style="font-family:Arial">I also run </span><span style="font-family:Arial;white-space:normal">TDDFPT/examples/example12, pp.x produces cube file successfully, but I have no idea about where should I correct my input scripts, I post scf, turbo_davision and pp input scripts in the following, any hints or suggestions will be appreciated.</span><br>
<p>
<br>
</p>
<p style="font-family:Arial">
<span style="font-family:Arial"><span style="font-family:Arial;white-space:normal"># INPUT SCRIPT OF SCF</span></span>
</p>
<p style="font-family:Arial">
<span style="font-family:Arial"><span style="font-family:Arial;white-space:normal"><span style="font-family:Arial">&CONTROL</span><br>
<span style="font-family:Arial"> calculation = 'scf'</span><br>
<span style="font-family:Arial"> outdir = './c2h3cho/'</span><br>
<span style="font-family:Arial"> prefix = 'td'</span><br>
<span style="font-family:Arial"> pseudo_dir = './'</span><br>
<span style="font-family:Arial"> restart_mode = 'from_scratch'</span><br>
<span style="font-family:Arial"> verbosity = 'high'</span><br>
<span style="font-family:Arial"> /</span><br>
<br>
<span style="font-family:Arial"> &SYSTEM</span><br>
<span style="font-family:Arial"> ecutrho = 500</span><br>
<span style="font-family:Arial"> ecutwfc = 50</span><br>
<span style="font-family:Arial"> ibrav = 0</span><br>
<span style="font-family:Arial"> nat = 8</span><br>
<span style="font-family:Arial"> nspin = 1</span><br>
<span style="font-family:Arial"> ntyp = 3</span><br>
<span style="font-family:Arial"> occupations = 'fixed'</span><br>
<span style="font-family:Arial"> vdw_corr = 'grimme-d3'</span><br>
<span style="font-family:Arial"> nbnd = 30</span><br>
<span style="font-family:Arial"> /</span><br>
<br>
<span style="font-family:Arial"> &ELECTRONS</span><br>
<span style="font-family:Arial"> conv_thr = 1e-10</span><br>
<span style="font-family:Arial"> mixing_beta = 0.1</span><br>
<span style="font-family:Arial"> mixing_mode = 'plain'</span><br>
<span style="font-family:Arial"> scf_must_converge = .TRUE.</span><br>
<span style="font-family:Arial"> startingwfc = 'atomic+random'</span><br>
<span style="font-family:Arial"> /</span><br>
<br>
<span style="font-family:Arial"> ATOMIC_SPECIES</span><br>
<span style="font-family:Arial"> C 12.011 C.pbe-n-rrkjus_psl.1.0.0.UPF</span><br>
<span style="font-family:Arial"> H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF</span><br>
<span style="font-family:Arial"> O 15.9994 O.pbe-n-rrkjus_psl.1.0.0.UPF</span><br>
<br>
<span style="font-family:Arial"> ATOMIC_POSITIONS angstrom</span><br>
<span style="font-family:Arial"> C 1.2145662880 1.2896096260 0.0000000000</span><br>
<span style="font-family:Arial"> H 2.1181666670 0.6752478570 0.0000000000</span><br>
<span style="font-family:Arial"> H 1.3513020810 2.3701802810 0.0000000000</span><br>
<span style="font-family:Arial"> C 0.0007747290 0.7210463160 0.0000000000</span><br>
<span style="font-family:Arial"> H -0.9203093490 1.3074019710 0.0000000000</span><br>
<span style="font-family:Arial"> C -0.1457632460 -0.7412981770 0.0000000000</span><br>
<span style="font-family:Arial"> H 0.8210540540 -1.3080229530 0.0000000000</span><br>
<span style="font-family:Arial"> O -1.2185662240 -1.3292169200 0.0000000000</span><br>
<br>
<span style="font-family:Arial"> K_POINTS gamma</span><br>
<br>
<span style="font-family:Arial"> CELL_PARAMETERS angstrom</span><br>
<span style="font-family:Arial"> 10.0000000000 0.0000000000 0.0000000000</span><br>
<span style="font-family:Arial"> 0.0000000000 10.0000000000 0.0000000000</span><br>
<span style="font-family:Arial"> 0.0000000000 0.0000000000 10.0000000000</span><br>
</span></span>
</p>
<div style="white-space:nowrap">
<br>
</div>
<span style="font-family:Arial"># INPUT SCRIPT OF turbo_davidson.x</span>
<p style="font-family:Arial">
<span style="font-family:Arial"><span style="font-family:Arial;white-space:normal"><span style="font-family:Arial"> &lr_input</span><br>
<span style="font-family:Arial"> prefix = 'td'</span><br>
<span style="font-family:Arial"> outdir = './c2h3cho/'</span><br>
<span style="font-family:Arial"> /</span><br>
<span style="font-family:Arial"> &lr_dav</span><br>
<span style="font-family:Arial"> lplot_drho = .true.</span><br>
<span style="font-family:Arial"> num_eign = 5</span><br>
<span style="font-family:Arial"> num_init = 10</span><br>
<span style="font-family:Arial"> num_basis_max = 40</span><br>
<span style="font-family:Arial"> residue_conv_thr = 1.0D-4</span><br>
<span style="font-family:Arial"> finish = 1.5</span><br>
<span style="font-family:Arial"> step = 2.0D-4</span><br>
<span style="font-family:Arial"> broadening = 0.005</span><br>
<span style="font-family:Arial"> p_nbnd_occ = 5</span><br>
<span style="font-family:Arial"> p_nbnd_virt = 5</span><br>
<span style="font-family:Arial"> poor_of_ram = .false.</span><br>
<span style="font-family:Arial"> poor_of_ram2 = .false.</span><br>
<span style="font-family:Arial"> /</span><br>
</span></span>
</p>
<div>
<br>
</div>
<span style="font-family:Arial"># INPUT SCRIPT OF pp.x</span>
<p style="font-family:Arial">
<span style="font-family:Arial"> &inputpp</span><br>
<span style="font-family:Arial"> /</span><br>
<span style="font-family:Arial"> &plot</span><br>
<span style="font-family:Arial"> nfile = 1,</span><br>
<span style="font-family:Arial"> iflag = 3,</span><br>
<span style="font-family:Arial"> filepp(1) = './</span><span style="font-family:Arial;white-space:normal">c2h3cho</span><span style="font-family:Arial">/drho-of-eign-5'</span><br>
<span style="font-family:Arial"> fileout = "drho-of-eign-5.cube",</span><br>
<span style="font-family:Arial"> output_format = 6,</span><br>
<span style="font-family:Arial"> nx = 20, ny = 20, nz = 20</span><br>
<span style="font-family:Arial"> /</span>
</p>
<p>
<br>
</p>
<span style="font-family:Arial">Best regards,</span><br>
<span>
<hr style="margin:0.5em 0px;width:10em;height:1px;background-color:rgb(153,153,153);border:medium none" align="left">
<p>
<span style="font-family:Arial">Yike Huang, PhD candidate.</span>
</p>
<p>
<span style="font-family:Arial">Dalian Institute of Chemical Physics, CAS, China.</span>
</p>
</span>_______________________________________________<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>