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Thank you so much for the suggestion. I have more understanding of the hp.x code.<br>
After trying to fix it for a while, I found that the command to run the code is the issue.</div>
<div class="elementToProof" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
The command I usually use is as <br>
<span> </span>./../hp.x < input.file > output.file<br>
</div>
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With this, there was still an error even though I fixed the input file of the SCF calculation as the suggestion.</div>
<div class="elementToProof" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
After I used the command as the following </div>
<div class="elementToProof" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span> ./../hp.x input.file | tee output.file</span><br>
</div>
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The problem is solved.</div>
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<br>
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<span style="font-size:12pt;margin:0px;color:black;background-color:white" class="ContentPasted0">Thank you</span>
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<div style="font-size:12pt;margin:0px;color:black;background-color:white"><span style="margin:0px" class="ContentPasted0">Purinut Sae-fu</span><br class="ContentPasted0">
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<span style="font-size:12pt;margin:0px;color:black;background-color:white" class="ContentPasted0">Ph.D. Student, Department of Physics, Faculty of Science, Mahidol University, Thailand</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Iurii TIMROV via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Tuesday, November 29, 2022 4:46 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] hp.x : Error in routine hp_readin (1):</font>
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<p>Dear <span style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif,serif,"EmojiFont"; font-size:12pt">
Purinut Sae-fu</span>,</p>
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</p>
<p>> <span>Hubbard_J0(1) = 1.0d-10</span><br>
<br>
You should remove this because the HP code cannot compute J0 at present. <br>
</p>
<p><br>
</p>
<p><span>> Hubbard_U(1) = 1.0d-10</span><br>
</p>
<p><br>
</p>
<p>Since you are applying U to Co, you need to list all Co atoms first in the ATOMIC_POSITIONS card otherwise the HP code will complain and stop.</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
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<p><span style="font-family:Constantia,"Hoefler Text",serif">Iurii</span><br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of PURINUT SAE-FU <purinut.saf@student.mahidol.ac.th><br>
<b>Sent:</b> Tuesday, November 29, 2022 9:34:38 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] hp.x : Error in routine hp_readin (1):</font>
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<div class="x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
Hello all</div>
<div class="x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
<br>
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<div class="x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
I'm trying to calculate the Hubbard parameters using the hp.x code in the q-e 6.7 packages. Firstly, the DFT+U calculation is implemented as follows this input file</div>
<div class="x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
<br>
</div>
<div class="x_elementToProof x_ContentPasted0" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
&CONTROL
<div class="x_ContentPasted0"> calculation = 'scf'</div>
<div class="x_ContentPasted0"> outdir = './'</div>
<div class="x_ContentPasted0"> prefix = 'bntco'</div>
<div class="x_ContentPasted0"> pseudo_dir = '../Pseudopotential'</div>
<div class="x_ContentPasted0"> tprnfor = .true.</div>
<div class="x_ContentPasted0"> tstress = .true.</div>
<div class="x_ContentPasted0"> disk_io = 'low' </div>
<div class="x_ContentPasted0">/</div>
<div class="x_ContentPasted0">&SYSTEM</div>
<div class="x_ContentPasted0"> ecutwfc = 90</div>
<div class="x_ContentPasted0"> ecutrho = 720</div>
<div class="x_ContentPasted0"> degauss = 2.2049585400d-02</div>
<div class="x_ContentPasted0"> ibrav = 0</div>
<div class="x_ContentPasted0"> nat = 62</div>
<div class="x_ContentPasted0"> nosym = .false.</div>
<div class="x_ContentPasted0"> nspin = 2</div>
<div class="x_ContentPasted0"> ntyp = 5</div>
<div class="x_ContentPasted0"> occupations = 'smearing'</div>
<div class="x_ContentPasted0"> smearing = 'cold'</div>
<div class="x_ContentPasted0"> starting_magnetization(1) = 2.9411764706d-01</div>
<div class="x_ContentPasted0"> starting_magnetization(2) = 1.0000000000d-01</div>
<div class="x_ContentPasted0"> starting_magnetization(3) = 1.0000000000d-01</div>
<div class="x_ContentPasted0"> starting_magnetization(4) = 1.0000000000d-01</div>
<div class="x_ContentPasted0"> starting_magnetization(5) = 1.0000000000d-01</div>
<div class="x_ContentPasted0"> lda_plus_u = .true.</div>
<div class="x_ContentPasted0"> U_projection_type = 'ortho-atomic'</div>
<div class="x_ContentPasted0"> Hubbard_U(1) = 1.0d-10</div>
<div class="x_ContentPasted0"> Hubbard_J0(1) = 1.0d-10</div>
<div class="x_ContentPasted0">/</div>
<div class="x_ContentPasted0">&ELECTRONS</div>
<div class="x_ContentPasted0"> conv_thr = 1.0000d-10</div>
<div class="x_ContentPasted0"> diagonalization = 'cg'</div>
<div class="x_ContentPasted0"> electron_maxstep = 300</div>
<div class="x_ContentPasted0"> mixing_beta = 0.4</div>
<div class="x_ContentPasted0">/</div>
<div class="x_ContentPasted0">&IONS</div>
<div><br class="x_ContentPasted0">
</div>
<div class="x_ContentPasted0">/</div>
<div class="x_ContentPasted0">ATOMIC_SPECIES</div>
<div class="x_ContentPasted0">Co 58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF</div>
<div class="x_ContentPasted0">Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF</div>
<div class="x_ContentPasted0">Na 22.98977 Na.pbe-spn-kjpaw_psl.1.0.0.UPF</div>
<div class="x_ContentPasted0">O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div class="x_ContentPasted0">Te 127.6 Te.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div class="x_ContentPasted0">ATOMIC_POSITIONS (crystal)</div>
<div class="x_ContentPasted0">Te 0.3547700000 0.3435900000 0.7500000000
</div>
<div class="x_ContentPasted0">Te 0.6564100000 0.0111800000 0.7500000000
</div>
<div class="x_ContentPasted0">Te 0.9888200000 0.6452300000 0.7500000000
</div>
<div class="x_ContentPasted0">Te 0.6452300000 0.6564100000 0.2500000000
</div>
<div class="x_ContentPasted0">Te 0.3435900000 0.9888200000 0.2500000000
</div>
<div class="x_ContentPasted0">Te 0.0111800000 0.3547700000 0.2500000000
</div>
<div class="x_ContentPasted0">Co 0.3584600000 0.3509900000 0.4099600000
</div>
<div class="x_ContentPasted0">Co 0.6490100000 0.0074700000 0.4099600000
</div>
<div class="x_ContentPasted0">Co 0.9925300000 0.6415400000 0.4099600000
</div>
<div class="x_ContentPasted0">Co 0.6415400000 0.6490100000 0.9099600000
</div>
<div class="x_ContentPasted0">Co 0.3509900000 0.9925300000 0.9099600000
</div>
<div class="x_ContentPasted0">Co 0.0074700000 0.3584600000 0.9099600000
</div>
<div class="x_ContentPasted0">Co 0.6415400000 0.6490100000 0.5900400000
</div>
<div class="x_ContentPasted0">Co 0.3509900000 0.9925300000 0.5900400000
</div>
<div class="x_ContentPasted0">Co 0.0074700000 0.3584600000 0.5900400000
</div>
<div class="x_ContentPasted0">Co 0.3584600000 0.3509900000 0.0900400000
</div>
<div class="x_ContentPasted0">Co 0.6490100000 0.0074700000 0.0900400000
</div>
<div class="x_ContentPasted0">Co 0.9925300000 0.6415400000 0.0900400000
</div>
<div class="x_ContentPasted0">Co 0.6666670000 0.3333330000 0.7500000000
</div>
<div class="x_ContentPasted0">Co 0.3333330000 0.6666670000 0.2500000000
</div>
<div class="x_ContentPasted0">Na 0.3333330000 0.6666670000 0.5777000000
</div>
<div class="x_ContentPasted0">Na 0.6666670000 0.3333330000 0.0777000000
</div>
<div class="x_ContentPasted0">Na 0.6666670000 0.3333330000 0.4223000000
</div>
<div class="x_ContentPasted0">Na 0.3333330000 0.6666670000 0.9223000000
</div>
<div class="x_ContentPasted0">O 0.4571000000 0.5803000000 0.7500000000
</div>
<div class="x_ContentPasted0">O 0.4197000000 0.8768000000 0.7500000000
</div>
<div class="x_ContentPasted0">O 0.1232000000 0.5429000000 0.7500000000
</div>
<div class="x_ContentPasted0">O 0.5429000000 0.4197000000 0.2500000000
</div>
<div class="x_ContentPasted0">O 0.5803000000 0.1232000000 0.2500000000
</div>
<div class="x_ContentPasted0">O 0.8768000000 0.4571000000 0.2500000000
</div>
<div class="x_ContentPasted0">O 0.2080000000 0.3168000000 0.5914000000
</div>
<div class="x_ContentPasted0">O 0.6832000000 0.8912000000 0.5914000000
</div>
<div class="x_ContentPasted0">O 0.1088000000 0.7920000000 0.5914000000
</div>
<div class="x_ContentPasted0">O 0.7920000000 0.6832000000 0.0914000000
</div>
<div class="x_ContentPasted0">O 0.3168000000 0.1088000000 0.0914000000
</div>
<div class="x_ContentPasted0">O 0.8912000000 0.2080000000 0.0914000000
</div>
<div class="x_ContentPasted0">O 0.7920000000 0.6832000000 0.4086000000
</div>
<div class="x_ContentPasted0">O 0.3168000000 0.1088000000 0.4086000000
</div>
<div class="x_ContentPasted0">O 0.8912000000 0.2080000000 0.4086000000
</div>
<div class="x_ContentPasted0">O 0.2080000000 0.3168000000 0.9086000000
</div>
<div class="x_ContentPasted0">O 0.6832000000 0.8912000000 0.9086000000
</div>
<div class="x_ContentPasted0">O 0.1088000000 0.7920000000 0.9086000000
</div>
<div class="x_ContentPasted0">O 0.5200000000 0.3862000000 0.8996000000
</div>
<div class="x_ContentPasted0">O 0.6138000000 0.1338000000 0.8996000000
</div>
<div class="x_ContentPasted0">O 0.8662000000 0.4800000000 0.8996000000
</div>
<div class="x_ContentPasted0">O 0.4800000000 0.6138000000 0.3996000000
</div>
<div class="x_ContentPasted0">O 0.3862000000 0.8662000000 0.3996000000
</div>
<div class="x_ContentPasted0">O 0.1338000000 0.5200000000 0.3996000000
</div>
<div class="x_ContentPasted0">O 0.4800000000 0.6138000000 0.1004000000
</div>
<div class="x_ContentPasted0">O 0.3862000000 0.8662000000 0.1004000000
</div>
<div class="x_ContentPasted0">O 0.1338000000 0.5200000000 0.1004000000
</div>
<div class="x_ContentPasted0">O 0.5200000000 0.3862000000 0.6004000000
</div>
<div class="x_ContentPasted0">O 0.6138000000 0.1338000000 0.6004000000
</div>
<div class="x_ContentPasted0">O 0.8662000000 0.4800000000 0.6004000000
</div>
<div class="x_ContentPasted0">O 0.2825000000 0.1120000000 0.7500000000
</div>
<div class="x_ContentPasted0">O 0.8880000000 0.1705000000 0.7500000000
</div>
<div class="x_ContentPasted0">O 0.8295000000 0.7175000000 0.7500000000
</div>
<div class="x_ContentPasted0">O 0.7175000000 0.8880000000 0.2500000000
</div>
<div class="x_ContentPasted0">O 0.1120000000 0.8295000000 0.2500000000
</div>
<div class="x_ContentPasted0">O 0.1705000000 0.2825000000 0.2500000000
</div>
<div class="x_ContentPasted0">Ba 0.0000000000 0.0000000000 0.5000000000
</div>
<div class="x_ContentPasted0">Ba 0.0000000000 0.0000000000 0.0000000000
</div>
<div class="x_ContentPasted0">K_POINTS (automatic)</div>
<div class="x_ContentPasted0">4 4 4 0 0 0</div>
<div class="x_ContentPasted0">CELL_PARAMETERS (angstrom)</div>
<div class="x_ContentPasted0"> 9.4283000000 0.0000000000 0.0000000000</div>
<div class="x_ContentPasted0"> -4.7141500000 8.1651473145 0.0000000000</div>
<div class="x_ContentPasted0"> 0.0000000000 0.0000000000 9.0489000000</div>
<br>
</div>
<div class="x_elementToProof x_ContentPasted0" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
The calculation was successful without any problems. However, when I was trying to use hp.x code to calculate the Hubbard parameters with the following input file</div>
<div class="x_elementToProof x_ContentPasted0" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
<br>
</div>
<div class="x_elementToProof x_ContentPasted0 x_ContentPasted1" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
&inputhp
<div class="x_ContentPasted1"> prefix = 'bntco'</div>
<div class="x_ContentPasted1"> outdir = './'</div>
<div class="x_ContentPasted1"> nq1 = 2, nq2 = 2, nq3 = 2</div>
<div class="x_ContentPasted1"> max_seconds = 3.d7</div>
<div class="x_ContentPasted1"> conv_thr_chi = 1.d-6</div>
/<br>
</div>
<div class="x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
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<div class="x_elementToProof" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
There was an error showing as </div>
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<br>
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<div class="x_elementToProof x_ContentPasted2" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">
Program HP v.6.7MaX starts on 29Nov2022 at 23:28:33
<div><br class="x_ContentPasted2">
</div>
<div class="x_ContentPasted2"> This program is part of the open-source Quantum ESPRESSO suite</div>
<div class="x_ContentPasted2"> for quantum simulation of materials; please cite</div>
<div class="x_ContentPasted2"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div class="x_ContentPasted2"> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div>
<div class="x_ContentPasted2"> URL http://www.quantum-espresso.org", </div>
<div class="x_ContentPasted2"> in publications or presentations arising from this work. More details at</div>
<div class="x_ContentPasted2"> http://www.quantum-espresso.org/quote</div>
<div><br class="x_ContentPasted2">
</div>
<div class="x_ContentPasted2"> Parallel version (MPI), running on 8 processors</div>
<div><br class="x_ContentPasted2">
</div>
<div class="x_ContentPasted2"> MPI processes distributed on 1 nodes</div>
<div class="x_ContentPasted2"> R & G space division: proc/nbgrp/npool/nimage = 8</div>
<div><br class="x_ContentPasted2">
</div>
<div class="x_ContentPasted2"> =--------------------------------------------------------------------------=</div>
<div><br class="x_ContentPasted2">
</div>
<div class="x_ContentPasted2"> Calculation of Hubbard parameters from DFPT; please cite this program as</div>
<div><br class="x_ContentPasted2">
</div>
<div class="x_ContentPasted2"> I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018)</div>
<div><br class="x_ContentPasted2">
</div>
<div class="x_ContentPasted2"> =--------------------------------------------------------------------------=</div>
<div><br class="x_ContentPasted2">
</div>
<div class="x_ContentPasted2"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div class="x_ContentPasted2"> Error in routine hp_readin (1):</div>
<div class="x_ContentPasted2"> reading inputhp namelist</div>
<div class="x_ContentPasted2"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br class="x_ContentPasted2">
</div>
<div class="x_ContentPasted2"> stopping ...</div>
<br>
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<br>
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I don't know what happened. I have checked the input file several times to make it follow the format as in the documentation, but t<span style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">here still is an error.</span></div>
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Thank you</div>
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<span style="color:rgb(0,0,0); font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt">Purinut Sae-fu</span><br>
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Ph.D. Student, Department of Physics, Faculty of Science, Mahidol University, Thailand</div>
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