[QE-users] DFT+U+V: The HP code can be used only when lda_plus_u=.true. in qe-7.1

[Iurii TIMROV]

Dear Quang,


> starting_magnetization(1) = 0.05, starting_magnetization(2) = -0.05,


You have only one type in your input, while here you specify the starting magnetization for two types, which is wrong. Moreover, bulk Si is nonmagnetic so you should not specify starting_magnetization. But if you do, then you need to uncomment the lines below

!   occupations = ’smearing’, smearing = ’mv’, degauss = 0.01,


> Since qe-7.1, the flag lda_plus_u=.true. is not needed. Input files are below.


You are right


> The HP code can be used only when lda_plus_u=.true.


This will be changed, the message is confusing, we need to update it.


In the documentation Doc/Hubbard_input.pdf on page 15 it is written:

"Hubbard parameters U and V can be computed using the hp.x code of Quantum ESPRESSO.

However, the hp.x currently supports the calculations of U and V for one Hubbard channel per
atomic type. In other words, the advanced features presented above (i.e. cross-manifold inter-
actions) are currently not implemented in hp.x."


So what you want to do cannot be currently done with HP.


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 VNU Quang Tran <tranquang at vnu.edu.vn>
Sent: Friday, July 1, 2022 10:48:56 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] DFT+U+V: The HP code can be used only when lda_plus_u=.true. in qe-7.1

Dear All,
I just want to check DFT+U+V for a simple case (before going beyond), Si with qe-7.1.
PWSCF runs well. However, the self-consistent U V calculation with hp.x stops with the following message
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine hp_readin (1):
     The HP code can be used only when lda_plus_u=.true.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
Since qe-7.1, the flag lda_plus_u=.true. is not needed. Input files are below.
Can you tell me how to overcome this, please?
Many thanks,
Quang
PhD, VNU University of Engineering and Technology, Hanoi, Vietnam

---PW input--------
 &control
   prefix       = 'Si',
   calculation  = 'scf',
   verbosity    = 'high',
   pseudo_dir = '~/pseudo/PBE'
   outdir       = './tmp',
 /
 &system
   ibrav = 2, celldm(1) = 10.261212854,
   nat = 2,
   ntyp = 1,
   ecutwfc = 60,
!   occupations = ’smearing’, smearing = ’mv’, degauss = 0.01,
   starting_magnetization(1) = 0.05, starting_magnetization(2) = -0.05,
 /
 &electrons
   conv_thr        =  1.0D-10,
   mixing_beta     =  0.7,
 /
 ATOMIC_SPECIES
   Si 28.086  Si.pbe-rrkj.UPF
 ATOMIC_POSITIONS crystal
   Si   0.000   0.000   0.000
   Si   0.250   0.250   0.250
 K_POINTS automatic
   6  6  6  0  0  0
HUBBARD {ortho-atomic}
V Si-3p Si-3p 1 1 0.01
V Si-3p Si-3s 1 1 0.01
V Si-3s Si-3s 1 1 0.01
V Si-3s Si-3p 1 1 0.01
V Si-3p Si-3p 1 2 0.01
V Si-3p Si-3s 1 2 0.01
V Si-3s Si-3s 1 2 0.01
V Si-3s Si-3p 1 2 0.01
--------
HP input
&inputhp
   prefix = 'Si'
   outdir = './tmp'
   lmin = 1
   nq1 = 2, nq2 = 2, nq3 = 2
   conv_thr_chi = 1.d-6
   iverbosity = 2
/
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