Purinut Sae-fu
Ph.D. Student, Department of Physics, Faculty of Science, Mahidol
University, Thailand
------------------------------------------------------------------------
*From:* Paolo Giannozzi <[email protected]>
*Sent:* Thursday, December 1, 2022 8:17 PM
*To:* Quantum ESPRESSO users Forum <[email protected]>
*Cc:* PURINUT SAE-FU <[email protected]>
*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 <[email protected]> on behalf of
Iurii TIMROV via users <[email protected]>
*Sent:* Tuesday, November 29, 2022 4:46 PM
*To:* [email protected] <[email protected]>
*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%7Cb96cbdea5c3945779c8e08dad3a7e0cb%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638055016459869792%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000%7C%7C%7C&sdata=9RvCbdm0LQ3k92SYTA8xDo7409z6m7WKVIGBMPu2Tn4%3D&reserved=0>
<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
<https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fpeople.epfl.ch%2F265334&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Cb96cbdea5c3945779c8e08dad3a7e0cb%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638055016459869792%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000%7C%7C%7C&sdata=9RvCbdm0LQ3k92SYTA8xDo7409z6m7WKVIGBMPu2Tn4%3D&reserved=0>>
------------------------------------------------------------------------
*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";
<http://www.quantum-espresso.org";>,
in publications or presentations arising from this work. More
details at
http://www.quantum-espresso.org/quote
<https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.quantum-espresso.org%2Fquote&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Cb96cbdea5c3945779c8e08dad3a7e0cb%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638055016459869792%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000%7C%7C%7C&sdata=z4ZHWEY09gyoNOhkodF53vV%2F8QI5koZbVj%2FspwMGS3A%3D&reserved=0>
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
<https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Cb96cbdea5c3945779c8e08dad3a7e0cb%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638055016459869792%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000%7C%7C%7C&sdata=YlK%2BIVmrMXtWQTFJNanAWG03MvyqD2FlcWUxUkthvIY%3D&reserved=0>)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
<https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Cb96cbdea5c3945779c8e08dad3a7e0cb%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638055016459869792%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000%7C%7C%7C&sdata=zppt4lwl5eOqCxJhYYOt%2BGv3VPrUxaXREMTINWSiEZs%3D&reserved=0>
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
