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Hello all</div>
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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>
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&CONTROL
<div class="ContentPasted0"> calculation = 'scf'</div>
<div class="ContentPasted0"> outdir = './'</div>
<div class="ContentPasted0"> prefix = 'bntco'</div>
<div class="ContentPasted0"> pseudo_dir = '../Pseudopotential'</div>
<div class="ContentPasted0"> tprnfor = .true.</div>
<div class="ContentPasted0"> tstress = .true.</div>
<div class="ContentPasted0"> disk_io = 'low' </div>
<div class="ContentPasted0">/</div>
<div class="ContentPasted0">&SYSTEM</div>
<div class="ContentPasted0"> ecutwfc = 90</div>
<div class="ContentPasted0"> ecutrho = 720</div>
<div class="ContentPasted0"> degauss = 2.2049585400d-02</div>
<div class="ContentPasted0"> ibrav = 0</div>
<div class="ContentPasted0"> nat = 62</div>
<div class="ContentPasted0"> nosym = .false.</div>
<div class="ContentPasted0"> nspin = 2</div>
<div class="ContentPasted0"> ntyp = 5</div>
<div class="ContentPasted0"> occupations = 'smearing'</div>
<div class="ContentPasted0"> smearing = 'cold'</div>
<div class="ContentPasted0"> starting_magnetization(1) = 2.9411764706d-01</div>
<div class="ContentPasted0"> starting_magnetization(2) = 1.0000000000d-01</div>
<div class="ContentPasted0"> starting_magnetization(3) = 1.0000000000d-01</div>
<div class="ContentPasted0"> starting_magnetization(4) = 1.0000000000d-01</div>
<div class="ContentPasted0"> starting_magnetization(5) = 1.0000000000d-01</div>
<div class="ContentPasted0"> lda_plus_u = .true.</div>
<div class="ContentPasted0"> U_projection_type = 'ortho-atomic'</div>
<div class="ContentPasted0"> Hubbard_U(1) = 1.0d-10</div>
<div class="ContentPasted0"> Hubbard_J0(1) = 1.0d-10</div>
<div class="ContentPasted0">/</div>
<div class="ContentPasted0">&ELECTRONS</div>
<div class="ContentPasted0"> conv_thr = 1.0000d-10</div>
<div class="ContentPasted0"> diagonalization = 'cg'</div>
<div class="ContentPasted0"> electron_maxstep = 300</div>
<div class="ContentPasted0"> mixing_beta = 0.4</div>
<div class="ContentPasted0">/</div>
<div class="ContentPasted0">&IONS</div>
<div><br class="ContentPasted0">
</div>
<div class="ContentPasted0">/</div>
<div class="ContentPasted0">ATOMIC_SPECIES</div>
<div class="ContentPasted0">Co 58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF</div>
<div class="ContentPasted0">Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF</div>
<div class="ContentPasted0">Na 22.98977 Na.pbe-spn-kjpaw_psl.1.0.0.UPF</div>
<div class="ContentPasted0">O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div class="ContentPasted0">Te 127.6 Te.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div class="ContentPasted0">ATOMIC_POSITIONS (crystal)</div>
<div class="ContentPasted0">Te 0.3547700000 0.3435900000 0.7500000000
</div>
<div class="ContentPasted0">Te 0.6564100000 0.0111800000 0.7500000000
</div>
<div class="ContentPasted0">Te 0.9888200000 0.6452300000 0.7500000000
</div>
<div class="ContentPasted0">Te 0.6452300000 0.6564100000 0.2500000000
</div>
<div class="ContentPasted0">Te 0.3435900000 0.9888200000 0.2500000000
</div>
<div class="ContentPasted0">Te 0.0111800000 0.3547700000 0.2500000000
</div>
<div class="ContentPasted0">Co 0.3584600000 0.3509900000 0.4099600000
</div>
<div class="ContentPasted0">Co 0.6490100000 0.0074700000 0.4099600000
</div>
<div class="ContentPasted0">Co 0.9925300000 0.6415400000 0.4099600000
</div>
<div class="ContentPasted0">Co 0.6415400000 0.6490100000 0.9099600000
</div>
<div class="ContentPasted0">Co 0.3509900000 0.9925300000 0.9099600000
</div>
<div class="ContentPasted0">Co 0.0074700000 0.3584600000 0.9099600000
</div>
<div class="ContentPasted0">Co 0.6415400000 0.6490100000 0.5900400000
</div>
<div class="ContentPasted0">Co 0.3509900000 0.9925300000 0.5900400000
</div>
<div class="ContentPasted0">Co 0.0074700000 0.3584600000 0.5900400000
</div>
<div class="ContentPasted0">Co 0.3584600000 0.3509900000 0.0900400000
</div>
<div class="ContentPasted0">Co 0.6490100000 0.0074700000 0.0900400000
</div>
<div class="ContentPasted0">Co 0.9925300000 0.6415400000 0.0900400000
</div>
<div class="ContentPasted0">Co 0.6666670000 0.3333330000 0.7500000000
</div>
<div class="ContentPasted0">Co 0.3333330000 0.6666670000 0.2500000000
</div>
<div class="ContentPasted0">Na 0.3333330000 0.6666670000 0.5777000000
</div>
<div class="ContentPasted0">Na 0.6666670000 0.3333330000 0.0777000000
</div>
<div class="ContentPasted0">Na 0.6666670000 0.3333330000 0.4223000000
</div>
<div class="ContentPasted0">Na 0.3333330000 0.6666670000 0.9223000000
</div>
<div class="ContentPasted0">O 0.4571000000 0.5803000000 0.7500000000
</div>
<div class="ContentPasted0">O 0.4197000000 0.8768000000 0.7500000000
</div>
<div class="ContentPasted0">O 0.1232000000 0.5429000000 0.7500000000
</div>
<div class="ContentPasted0">O 0.5429000000 0.4197000000 0.2500000000
</div>
<div class="ContentPasted0">O 0.5803000000 0.1232000000 0.2500000000
</div>
<div class="ContentPasted0">O 0.8768000000 0.4571000000 0.2500000000
</div>
<div class="ContentPasted0">O 0.2080000000 0.3168000000 0.5914000000
</div>
<div class="ContentPasted0">O 0.6832000000 0.8912000000 0.5914000000
</div>
<div class="ContentPasted0">O 0.1088000000 0.7920000000 0.5914000000
</div>
<div class="ContentPasted0">O 0.7920000000 0.6832000000 0.0914000000
</div>
<div class="ContentPasted0">O 0.3168000000 0.1088000000 0.0914000000
</div>
<div class="ContentPasted0">O 0.8912000000 0.2080000000 0.0914000000
</div>
<div class="ContentPasted0">O 0.7920000000 0.6832000000 0.4086000000
</div>
<div class="ContentPasted0">O 0.3168000000 0.1088000000 0.4086000000
</div>
<div class="ContentPasted0">O 0.8912000000 0.2080000000 0.4086000000
</div>
<div class="ContentPasted0">O 0.2080000000 0.3168000000 0.9086000000
</div>
<div class="ContentPasted0">O 0.6832000000 0.8912000000 0.9086000000
</div>
<div class="ContentPasted0">O 0.1088000000 0.7920000000 0.9086000000
</div>
<div class="ContentPasted0">O 0.5200000000 0.3862000000 0.8996000000
</div>
<div class="ContentPasted0">O 0.6138000000 0.1338000000 0.8996000000
</div>
<div class="ContentPasted0">O 0.8662000000 0.4800000000 0.8996000000
</div>
<div class="ContentPasted0">O 0.4800000000 0.6138000000 0.3996000000
</div>
<div class="ContentPasted0">O 0.3862000000 0.8662000000 0.3996000000
</div>
<div class="ContentPasted0">O 0.1338000000 0.5200000000 0.3996000000
</div>
<div class="ContentPasted0">O 0.4800000000 0.6138000000 0.1004000000
</div>
<div class="ContentPasted0">O 0.3862000000 0.8662000000 0.1004000000
</div>
<div class="ContentPasted0">O 0.1338000000 0.5200000000 0.1004000000
</div>
<div class="ContentPasted0">O 0.5200000000 0.3862000000 0.6004000000
</div>
<div class="ContentPasted0">O 0.6138000000 0.1338000000 0.6004000000
</div>
<div class="ContentPasted0">O 0.8662000000 0.4800000000 0.6004000000
</div>
<div class="ContentPasted0">O 0.2825000000 0.1120000000 0.7500000000
</div>
<div class="ContentPasted0">O 0.8880000000 0.1705000000 0.7500000000
</div>
<div class="ContentPasted0">O 0.8295000000 0.7175000000 0.7500000000
</div>
<div class="ContentPasted0">O 0.7175000000 0.8880000000 0.2500000000
</div>
<div class="ContentPasted0">O 0.1120000000 0.8295000000 0.2500000000
</div>
<div class="ContentPasted0">O 0.1705000000 0.2825000000 0.2500000000
</div>
<div class="ContentPasted0">Ba 0.0000000000 0.0000000000 0.5000000000
</div>
<div class="ContentPasted0">Ba 0.0000000000 0.0000000000 0.0000000000
</div>
<div class="ContentPasted0">K_POINTS (automatic)</div>
<div class="ContentPasted0">4 4 4 0 0 0</div>
<div class="ContentPasted0">CELL_PARAMETERS (angstrom)</div>
<div class="ContentPasted0"> 9.4283000000 0.0000000000 0.0000000000</div>
<div class="ContentPasted0"> -4.7141500000 8.1651473145 0.0000000000</div>
<div class="ContentPasted0"> 0.0000000000 0.0000000000 9.0489000000</div>
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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>
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&inputhp
<div class="ContentPasted1"> prefix = 'bntco'</div>
<div class="ContentPasted1"> outdir = './'</div>
<div class="ContentPasted1"> nq1 = 2, nq2 = 2, nq3 = 2</div>
<div class="ContentPasted1"> max_seconds = 3.d7</div>
<div class="ContentPasted1"> conv_thr_chi = 1.d-6</div>
/<br>
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There was an error showing as </div>
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Program HP v.6.7MaX starts on 29Nov2022 at 23:28:33
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<div class="ContentPasted2"> This program is part of the open-source Quantum ESPRESSO suite</div>
<div class="ContentPasted2"> for quantum simulation of materials; please cite</div>
<div class="ContentPasted2"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div class="ContentPasted2"> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div>
<div class="ContentPasted2"> URL http://www.quantum-espresso.org", </div>
<div class="ContentPasted2"> in publications or presentations arising from this work. More details at</div>
<div class="ContentPasted2"> http://www.quantum-espresso.org/quote</div>
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<div class="ContentPasted2"> Parallel version (MPI), running on 8 processors</div>
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<div class="ContentPasted2"> MPI processes distributed on 1 nodes</div>
<div class="ContentPasted2"> R & G space division: proc/nbgrp/npool/nimage = 8</div>
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<div class="ContentPasted2"> =--------------------------------------------------------------------------=</div>
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<div class="ContentPasted2"> Calculation of Hubbard parameters from DFPT; please cite this program as</div>
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<div class="ContentPasted2"> I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018)</div>
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</div>
<div class="ContentPasted2"> =--------------------------------------------------------------------------=</div>
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</div>
<div class="ContentPasted2"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div class="ContentPasted2"> Error in routine hp_readin (1):</div>
<div class="ContentPasted2"> reading inputhp namelist</div>
<div class="ContentPasted2"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br class="ContentPasted2">
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<div class="ContentPasted2"> stopping ...</div>
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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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