Dear Purinut Sae-fu,
> Hubbard_J0(1) = 1.0d-10 You should remove this because the HP code cannot compute J0 at present. > Hubbard_U(1) = 1.0d-10 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. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <[email protected]> on behalf of PURINUT SAE-FU <[email protected]> Sent: Tuesday, November 29, 2022 9:34:38 AM To: [email protected] Subject: [QE-users] hp.x : Error in routine hp_readin (1): Hello all 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 &CONTROL calculation = 'scf' outdir = './' prefix = 'bntco' pseudo_dir = '../Pseudopotential' tprnfor = .true. tstress = .true. disk_io = 'low' / &SYSTEM ecutwfc = 90 ecutrho = 720 degauss = 2.2049585400d-02 ibrav = 0 nat = 62 nosym = .false. nspin = 2 ntyp = 5 occupations = 'smearing' smearing = 'cold' starting_magnetization(1) = 2.9411764706d-01 starting_magnetization(2) = 1.0000000000d-01 starting_magnetization(3) = 1.0000000000d-01 starting_magnetization(4) = 1.0000000000d-01 starting_magnetization(5) = 1.0000000000d-01 lda_plus_u = .true. U_projection_type = 'ortho-atomic' Hubbard_U(1) = 1.0d-10 Hubbard_J0(1) = 1.0d-10 / &ELECTRONS conv_thr = 1.0000d-10 diagonalization = 'cg' electron_maxstep = 300 mixing_beta = 0.4 / &IONS / ATOMIC_SPECIES Co 58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF Na 22.98977 Na.pbe-spn-kjpaw_psl.1.0.0.UPF O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF Te 127.6 Te.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (crystal) Te 0.3547700000 0.3435900000 0.7500000000 Te 0.6564100000 0.0111800000 0.7500000000 Te 0.9888200000 0.6452300000 0.7500000000 Te 0.6452300000 0.6564100000 0.2500000000 Te 0.3435900000 0.9888200000 0.2500000000 Te 0.0111800000 0.3547700000 0.2500000000 Co 0.3584600000 0.3509900000 0.4099600000 Co 0.6490100000 0.0074700000 0.4099600000 Co 0.9925300000 0.6415400000 0.4099600000 Co 0.6415400000 0.6490100000 0.9099600000 Co 0.3509900000 0.9925300000 0.9099600000 Co 0.0074700000 0.3584600000 0.9099600000 Co 0.6415400000 0.6490100000 0.5900400000 Co 0.3509900000 0.9925300000 0.5900400000 Co 0.0074700000 0.3584600000 0.5900400000 Co 0.3584600000 0.3509900000 0.0900400000 Co 0.6490100000 0.0074700000 0.0900400000 Co 0.9925300000 0.6415400000 0.0900400000 Co 0.6666670000 0.3333330000 0.7500000000 Co 0.3333330000 0.6666670000 0.2500000000 Na 0.3333330000 0.6666670000 0.5777000000 Na 0.6666670000 0.3333330000 0.0777000000 Na 0.6666670000 0.3333330000 0.4223000000 Na 0.3333330000 0.6666670000 0.9223000000 O 0.4571000000 0.5803000000 0.7500000000 O 0.4197000000 0.8768000000 0.7500000000 O 0.1232000000 0.5429000000 0.7500000000 O 0.5429000000 0.4197000000 0.2500000000 O 0.5803000000 0.1232000000 0.2500000000 O 0.8768000000 0.4571000000 0.2500000000 O 0.2080000000 0.3168000000 0.5914000000 O 0.6832000000 0.8912000000 0.5914000000 O 0.1088000000 0.7920000000 0.5914000000 O 0.7920000000 0.6832000000 0.0914000000 O 0.3168000000 0.1088000000 0.0914000000 O 0.8912000000 0.2080000000 0.0914000000 O 0.7920000000 0.6832000000 0.4086000000 O 0.3168000000 0.1088000000 0.4086000000 O 0.8912000000 0.2080000000 0.4086000000 O 0.2080000000 0.3168000000 0.9086000000 O 0.6832000000 0.8912000000 0.9086000000 O 0.1088000000 0.7920000000 0.9086000000 O 0.5200000000 0.3862000000 0.8996000000 O 0.6138000000 0.1338000000 0.8996000000 O 0.8662000000 0.4800000000 0.8996000000 O 0.4800000000 0.6138000000 0.3996000000 O 0.3862000000 0.8662000000 0.3996000000 O 0.1338000000 0.5200000000 0.3996000000 O 0.4800000000 0.6138000000 0.1004000000 O 0.3862000000 0.8662000000 0.1004000000 O 0.1338000000 0.5200000000 0.1004000000 O 0.5200000000 0.3862000000 0.6004000000 O 0.6138000000 0.1338000000 0.6004000000 O 0.8662000000 0.4800000000 0.6004000000 O 0.2825000000 0.1120000000 0.7500000000 O 0.8880000000 0.1705000000 0.7500000000 O 0.8295000000 0.7175000000 0.7500000000 O 0.7175000000 0.8880000000 0.2500000000 O 0.1120000000 0.8295000000 0.2500000000 O 0.1705000000 0.2825000000 0.2500000000 Ba 0.0000000000 0.0000000000 0.5000000000 Ba 0.0000000000 0.0000000000 0.0000000000 K_POINTS (automatic) 4 4 4 0 0 0 CELL_PARAMETERS (angstrom) 9.4283000000 0.0000000000 0.0000000000 -4.7141500000 8.1651473145 0.0000000000 0.0000000000 0.0000000000 9.0489000000 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 &inputhp prefix = 'bntco' outdir = './' nq1 = 2, nq2 = 2, nq3 = 2 max_seconds = 3.d7 conv_thr_chi = 1.d-6 / There was an error showing as Program HP v.6.7MaX starts on 29Nov2022 at 23:28:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 8 =--------------------------------------------------------------------------= Calculation of Hubbard parameters from DFPT; please cite this program as I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018) =--------------------------------------------------------------------------= %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine hp_readin (1): reading inputhp namelist %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 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 there still is an error. Thank you Purinut Sae-fu Ph.D. Student, Department of Physics, Faculty of Science, Mahidol University, Thailand
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