[QE-users] hp.x : Error in routine hp_readin (1):
PURINUT SAE-FU
purinut.saf at student.mahidol.ac.th
Tue Nov 29 09:34:38 CET 2022
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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