[QE-users] hp.x : Error in routine hp_readin (1):
PURINUT SAE-FU
purinut.saf at student.mahidol.ac.th
Thu Dec 1 15:25:16 CET 2022
Thank you so much for the comment. Finally, I can run the hp.x code.
However, 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
&INPUTHP
prefix = 'bncto',
outdir = './',
nq1 = 2, nq2 = 2, nq3 = 2,
conv_thr_chi = 1.d-10
/
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.
Purinut Sae-fu
Ph.D. Student, Department of Physics, Faculty of Science, Mahidol University, Thailand
________________________________
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Thursday, December 1, 2022 8:17 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Cc: PURINUT SAE-FU <purinut.saf at student.mahidol.ac.th>
Subject: Re: [QE-users] hp.x : Error in routine hp_readin (1):
On 01/12/2022 11:49, PURINUT SAE-FU wrote:
> After I used the command as the following
> ./../hp.x input.file | tee output.file
this cannot work. THIS can work: "hp.x -i input.file ..."
Paolo
> The problem is solved.
>
> Thank you
>
> Purinut Sae-fu
> Ph.D. Student, Department of Physics, Faculty of Science, Mahidol
> University, Thailand
> ------------------------------------------------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Iurii TIMROV via users <users at lists.quantum-espresso.org>
> *Sent:* Tuesday, November 29, 2022 4:46 PM
> *To:* users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> *Subject:* Re: [QE-users] hp.x : Error in routine hp_readin (1):
>
> 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
> <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>
> ------------------------------------------------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> PURINUT SAE-FU <purinut.saf at student.mahidol.ac.th>
> *Sent:* Tuesday, November 29, 2022 9:34:38 AM
> *To:* users at lists.quantum-espresso.org
> *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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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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