<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">Thank you so much for the comment. </span><span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">Finally,
I can run the hp.x code.</span><br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">However, </span><span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">I found that to run the hp.x code,
there must be commas at the end of the line for the input file as the following</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted1">
&INPUTHP
<div class="ContentPasted1"> prefix = 'bncto',</div>
<div class="ContentPasted1"> outdir = './',</div>
<div class="ContentPasted1"> nq1 = 2, nq2 = 2, nq3 = 2,</div>
<div class="ContentPasted1"> conv_thr_chi = 1.d-10</div>
<div class="ContentPasted1">/</div>
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted1">
Without the commas, the error will occur. I'm not sure that are the commas necessary because the pw.x code can be executed an input file without the commas.</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted1">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
Purinut Sae-fu</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<span style="font-family:"Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif;font-size:14.6667px;background-color:rgb(255, 255, 255);display:inline !important" class="ContentPasted0">Ph.D.
Student, Department of Physics, Faculty of Science, Mahidol </span><span style="font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px;">University,
Thailand</span></div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Thursday, December 1, 2022 8:17 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Cc:</b> PURINUT SAE-FU <purinut.saf@student.mahidol.ac.th><br>
<b>Subject:</b> Re: [QE-users] hp.x : Error in routine hp_readin (1):</font>
<div> </div>
</div>
<div class="BodyFragment"><font size="2"><span style="font-size:11pt;">
<div class="PlainText">On 01/12/2022 11:49, PURINUT SAE-FU wrote:<br>
<br>
> After I used the command as the following<br>
> ./../hp.x input.file | tee output.file<br>
<br>
this cannot work. THIS can work: "hp.x -i input.file ..."<br>
<br>
Paolo<br>
<br>
> The problem is solved.<br>
> <br>
> Thank you<br>
> <br>
> Purinut Sae-fu<br>
> Ph.D. Student, Department of Physics, Faculty of Science, Mahidol <br>
> University, Thailand<br>
> ------------------------------------------------------------------------<br>
> *From:* users <users-bounces@lists.quantum-espresso.org> on behalf of <br>
> Iurii TIMROV via users <users@lists.quantum-espresso.org><br>
> *Sent:* Tuesday, November 29, 2022 4:46 PM<br>
> *To:* users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
> *Subject:* Re: [QE-users] hp.x : Error in routine hp_readin (1):<br>
> <br>
> Dear Purinut Sae-fu,<br>
> <br>
> <br>
> > Hubbard_J0(1) = 1.0d-10<br>
> <br>
> You should remove this because the HP code cannot compute J0 at present.<br>
> <br>
> <br>
>> Hubbard_U(1) = 1.0d-10<br>
> <br>
> <br>
> Since you are applying U to Co, you need to list all Co atoms first in <br>
> the ATOMIC_POSITIONS card otherwise the HP code will complain and stop.<br>
> <br>
> <br>
> HTH<br>
> <br>
> <br>
> Iurii<br>
> <br>
> <br>
> --<br>
> Dr. Iurii TIMROV<br>
> Senior Research Scientist<br>
> Theory and Simulation of Materials (THEOS)<br>
> Swiss Federal Institute of Technology Lausanne (EPFL)<br>
> CH-1015 Lausanne, Switzerland<br>
> +41 21 69 34 881<br>
> <a href="http://people.epfl.ch/265334">http://people.epfl.ch/265334</a> <br>
> <<a href="https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fpeople.epfl.ch%2F265334&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Ca3992f5926d84266eaed08dad389d3b3%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638054887238661627%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=Tqjj82xXkutHovKXLKSBQ%2BG9mbRmSEjTSaW%2FoIPl3O4%3D&reserved=0">https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fpeople.epfl.ch%2F265334&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Ca3992f5926d84266eaed08dad389d3b3%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638054887238661627%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=Tqjj82xXkutHovKXLKSBQ%2BG9mbRmSEjTSaW%2FoIPl3O4%3D&reserved=0</a>><br>
> ------------------------------------------------------------------------<br>
> *From:* users <users-bounces@lists.quantum-espresso.org> on behalf of <br>
> PURINUT SAE-FU <purinut.saf@student.mahidol.ac.th><br>
> *Sent:* Tuesday, November 29, 2022 9:34:38 AM<br>
> *To:* users@lists.quantum-espresso.org<br>
> *Subject:* [QE-users] hp.x : Error in routine hp_readin (1):<br>
> Hello all<br>
> <br>
> I'm trying to calculate the Hubbard parameters using the hp.x code in <br>
> the q-e 6.7 packages. Firstly, the DFT+U calculation is implemented as <br>
> follows this input file<br>
> <br>
> &CONTROL<br>
> calculation = 'scf'<br>
> outdir = './'<br>
> prefix = 'bntco'<br>
> pseudo_dir = '../Pseudopotential'<br>
> tprnfor = .true.<br>
> tstress = .true.<br>
> disk_io = 'low'<br>
> /<br>
> &SYSTEM<br>
> ecutwfc = 90<br>
> ecutrho = 720<br>
> degauss = 2.2049585400d-02<br>
> ibrav = 0<br>
> nat = 62<br>
> nosym = .false.<br>
> nspin = 2<br>
> ntyp = 5<br>
> occupations = 'smearing'<br>
> smearing = 'cold'<br>
> starting_magnetization(1) = 2.9411764706d-01<br>
> starting_magnetization(2) = 1.0000000000d-01<br>
> starting_magnetization(3) = 1.0000000000d-01<br>
> starting_magnetization(4) = 1.0000000000d-01<br>
> starting_magnetization(5) = 1.0000000000d-01<br>
> lda_plus_u = .true.<br>
> U_projection_type = 'ortho-atomic'<br>
> Hubbard_U(1) = 1.0d-10<br>
> Hubbard_J0(1) = 1.0d-10<br>
> /<br>
> &ELECTRONS<br>
> conv_thr = 1.0000d-10<br>
> diagonalization = 'cg'<br>
> electron_maxstep = 300<br>
> mixing_beta = 0.4<br>
> /<br>
> &IONS<br>
> <br>
> /<br>
> ATOMIC_SPECIES<br>
> Co 58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
> Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
> Na 22.98977 Na.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
> O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF<br>
> Te 127.6 Te.pbe-n-kjpaw_psl.1.0.0.UPF<br>
> ATOMIC_POSITIONS (crystal)<br>
> Te 0.3547700000 0.3435900000 0.7500000000<br>
> Te 0.6564100000 0.0111800000 0.7500000000<br>
> Te 0.9888200000 0.6452300000 0.7500000000<br>
> Te 0.6452300000 0.6564100000 0.2500000000<br>
> Te 0.3435900000 0.9888200000 0.2500000000<br>
> Te 0.0111800000 0.3547700000 0.2500000000<br>
> Co 0.3584600000 0.3509900000 0.4099600000<br>
> Co 0.6490100000 0.0074700000 0.4099600000<br>
> Co 0.9925300000 0.6415400000 0.4099600000<br>
> Co 0.6415400000 0.6490100000 0.9099600000<br>
> Co 0.3509900000 0.9925300000 0.9099600000<br>
> Co 0.0074700000 0.3584600000 0.9099600000<br>
> Co 0.6415400000 0.6490100000 0.5900400000<br>
> Co 0.3509900000 0.9925300000 0.5900400000<br>
> Co 0.0074700000 0.3584600000 0.5900400000<br>
> Co 0.3584600000 0.3509900000 0.0900400000<br>
> Co 0.6490100000 0.0074700000 0.0900400000<br>
> Co 0.9925300000 0.6415400000 0.0900400000<br>
> Co 0.6666670000 0.3333330000 0.7500000000<br>
> Co 0.3333330000 0.6666670000 0.2500000000<br>
> Na 0.3333330000 0.6666670000 0.5777000000<br>
> Na 0.6666670000 0.3333330000 0.0777000000<br>
> Na 0.6666670000 0.3333330000 0.4223000000<br>
> Na 0.3333330000 0.6666670000 0.9223000000<br>
> O 0.4571000000 0.5803000000 0.7500000000<br>
> O 0.4197000000 0.8768000000 0.7500000000<br>
> O 0.1232000000 0.5429000000 0.7500000000<br>
> O 0.5429000000 0.4197000000 0.2500000000<br>
> O 0.5803000000 0.1232000000 0.2500000000<br>
> O 0.8768000000 0.4571000000 0.2500000000<br>
> O 0.2080000000 0.3168000000 0.5914000000<br>
> O 0.6832000000 0.8912000000 0.5914000000<br>
> O 0.1088000000 0.7920000000 0.5914000000<br>
> O 0.7920000000 0.6832000000 0.0914000000<br>
> O 0.3168000000 0.1088000000 0.0914000000<br>
> O 0.8912000000 0.2080000000 0.0914000000<br>
> O 0.7920000000 0.6832000000 0.4086000000<br>
> O 0.3168000000 0.1088000000 0.4086000000<br>
> O 0.8912000000 0.2080000000 0.4086000000<br>
> O 0.2080000000 0.3168000000 0.9086000000<br>
> O 0.6832000000 0.8912000000 0.9086000000<br>
> O 0.1088000000 0.7920000000 0.9086000000<br>
> O 0.5200000000 0.3862000000 0.8996000000<br>
> O 0.6138000000 0.1338000000 0.8996000000<br>
> O 0.8662000000 0.4800000000 0.8996000000<br>
> O 0.4800000000 0.6138000000 0.3996000000<br>
> O 0.3862000000 0.8662000000 0.3996000000<br>
> O 0.1338000000 0.5200000000 0.3996000000<br>
> O 0.4800000000 0.6138000000 0.1004000000<br>
> O 0.3862000000 0.8662000000 0.1004000000<br>
> O 0.1338000000 0.5200000000 0.1004000000<br>
> O 0.5200000000 0.3862000000 0.6004000000<br>
> O 0.6138000000 0.1338000000 0.6004000000<br>
> O 0.8662000000 0.4800000000 0.6004000000<br>
> O 0.2825000000 0.1120000000 0.7500000000<br>
> O 0.8880000000 0.1705000000 0.7500000000<br>
> O 0.8295000000 0.7175000000 0.7500000000<br>
> O 0.7175000000 0.8880000000 0.2500000000<br>
> O 0.1120000000 0.8295000000 0.2500000000<br>
> O 0.1705000000 0.2825000000 0.2500000000<br>
> Ba 0.0000000000 0.0000000000 0.5000000000<br>
> Ba 0.0000000000 0.0000000000 0.0000000000<br>
> K_POINTS (automatic)<br>
> 4 4 4 0 0 0<br>
> CELL_PARAMETERS (angstrom)<br>
> 9.4283000000 0.0000000000 0.0000000000<br>
> -4.7141500000 8.1651473145 0.0000000000<br>
> 0.0000000000 0.0000000000 9.0489000000<br>
> <br>
> The calculation was successful without any problems. However, when I was <br>
> trying to use hp.x code to calculate the Hubbard parameters with the <br>
> following input file<br>
> <br>
> &inputhp<br>
> prefix = 'bntco'<br>
> outdir = './'<br>
> nq1 = 2, nq2 = 2, nq3 = 2<br>
> max_seconds = 3.d7<br>
> conv_thr_chi = 1.d-6<br>
> /<br>
> <br>
> There was an error showing as<br>
> <br>
> Program HP v.6.7MaX starts on 29Nov2022 at 23:28:33<br>
> <br>
> This program is part of the open-source Quantum ESPRESSO suite<br>
> for quantum simulation of materials; please cite<br>
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br>
> URL <a href="http://www.quantum-espresso.org"">http://www.quantum-espresso.org"</a>,<br>
> in publications or presentations arising from this work. More <br>
> details at<br>
> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br>
> <br>
> Parallel version (MPI), running on 8 processors<br>
> <br>
> MPI processes distributed on 1 nodes<br>
> R & G space division: proc/nbgrp/npool/nimage = 8<br>
> <br>
> <br>
> =--------------------------------------------------------------------------=<br>
> <br>
> Calculation of Hubbard parameters from DFPT; please cite this <br>
> program as<br>
> <br>
> I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, <br>
> 085127 (2018)<br>
> <br>
> <br>
> =--------------------------------------------------------------------------=<br>
> <br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine hp_readin (1):<br>
> reading inputhp namelist<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> <br>
> stopping ...<br>
> <br>
> <br>
> I don't know what happened. I have checked the input file several times <br>
> to make it follow the format as in the documentation, but there still is <br>
> an error.<br>
> <br>
> Thank you<br>
> <br>
> Purinut Sae-fu<br>
> Ph.D. Student, Department of Physics, Faculty of Science, Mahidol <br>
> University, Thailand<br>
> <br>
> _______________________________________________<br>
> The Quantum ESPRESSO community stands by the Ukrainian<br>
> people and expresses its concerns about the devastating<br>
> effects that the Russian military offensive has on their<br>
> country and on the free and peaceful scientific, cultural,<br>
> and economic cooperation amongst peoples<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>
> users mailing list users@lists.quantum-espresso.org<br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216<br>
</div>
</span></font></div>
</body>
</html>