[QE-users] hp.x : Error in routine hp_readin (1):

Iurii TIMROV iurii.timrov at epfl.ch
Tue Nov 29 10:46:33 CET 2022


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
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