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Dear Paolo,
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Many thanks, pp.x now works smoothly. For my text editor told me drho files were binary files, I supposed they were not human readable, but I was wrong!
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Very best regards!
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Yike Huang<br>
<blockquote name="replyContent" class="ReferenceQuote" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0;">
-----Original Messages-----<br>
<b>From:</b><span id="rc_from">"Paolo Giannozzi" <p.giannozzi@gmail.com></span><br>
<b>Sent Time:</b><span id="rc_senttime">2021-02-27 00:58:59 (Saturday)</span><br>
<b>To:</b> "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org><br>
<b>Cc:</b> ykhuang@dicp.ac.cn<br>
<b>Subject:</b> Re: [QE-users] Post-processing file from tddfpt: Fortran runtime error: Bad real number in item 2 of list input<br>
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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>
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<span style="font-family:Arial;"> 1.0 0.0 0.0</span>
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<span style="font-family:Arial;"> 0.0 1.0 0.0</span>
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<span style="font-family:Arial;"> 0.0 0.0 1.0</span>
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<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>
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<span style="font-family:Arial;"><br>
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<span style="font-family:Arial;">Paolo<br>
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<span style="font-family:Arial;"></span>
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On Fri, Feb 26, 2021 at 4:51 PM <<a href="mailto:ykhuang@dicp.ac.cn">ykhuang@dicp.ac.cn</a>> wrote:<br>
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<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid #CCCCCC;padding-left:1ex;">
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<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>
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<span style="font-family:Arial;">"</span>
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<span style="font-family:Arial;">At line 123 of file plot_io.f90 (unit = 4, file = 'drho-of-eign-5')</span>
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<p style="font-family:Arial;">
<span style="font-family:Arial;">Fortran runtime error: Bad real number in item 2 of list input</span>
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<p style="font-family:Arial;">
<span style="font-family:Arial;"> </span>
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<span style="font-family:Arial;">"</span>
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<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>
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<br>
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<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>
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<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>
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<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:#999999;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>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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-- <br>
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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>
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<hr class="signature-separator" align="left" style="margin:0.5em 0;width:10em;height:1px;background-color:#999;border:none;">
<p>
Yike Huang, PhD candidate.
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Dalian Institute of Chemical Physics, CAS, China.
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