[QE-users] hp.x : Error in routine hp_readin (1):
Paolo Giannozzi
paolo.giannozzi at uniud.it
Thu Dec 1 15:30:32 CET 2022
On 01/12/2022 15:25, PURINUT SAE-FU wrote:
> Without the commas, the error will occur. I'm not sure that are the
> commas necessary
I am sure that commas are NOT necessary
>
>
> 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
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>> ------------------------------------------------------------------------
>> *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" <http://www.quantum-espresso.org">,
>> in publications or presentations arising from this work. More
>> details at
>> http://www.quantum-espresso.org/quote
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>>
>> 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
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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