[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
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221201/5e963a3e/attachment.html>


More information about the users mailing list