[QE-users] hp.x : Error in routine hp_readin (1):
PURINUT SAE-FU
purinut.saf at student.mahidol.ac.th
Thu Dec 1 11:49:16 CET 2022
Thank you so much for the suggestion. I have more understanding of the hp.x code.
After trying to fix it for a while, I found that the command to run the code is the issue.
The command I usually use is as
./../hp.x < input.file > output.file
With this, there was still an error even though I fixed the input file of the SCF calculation as the suggestion.
After I used the command as the following
./../hp.x input.file | tee output.file
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
________________________________
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221201/5019f843/attachment.html>
More information about the users
mailing list