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1) Added references for the HP code 

2) Small bugfix in PHonon+U in the spin-polarized case
   (symmetrization of the response occupation matrix when
    the Hubbard channel is "s", which is never the case,
    but in principle can be chosen as such).
This commit is contained in:
Iurii Timrov 2020-06-23 17:53:59 +02:00
parent bd53a699f3
commit db9f79ce22
3 changed files with 10 additions and 4 deletions
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2
Doc/release-notes
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@ -43,6 +43,8 @@ Fixed in dev branch:
* Wrong phonons could result in some cases from an incompatibility between
the FFT grid and the symmetry (typically occurrence: actual symmetry higher
than the symmetry of the Bravais lattice) - Noticed by Matteo Calandra.
* Bug in PHonon+U for the symmetrization in the spin-polarized case when
the Hubbard channel is "s" (noticed by Jin-Jian Zhou)
Incompatible changes in dev branch:
* Default value of parameter "diago_david_ndim" changed to 2:

10
HP/Doc/README
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@ -12,9 +12,13 @@ Self-consistent calculation of Hubbard parameters can be performed using DFPT
with the same strategy as explained in H. Hsu et al., Phys. Rev. B 79, 125124 (2009).
Example of the application of the HP code:
C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, and U. Aschauer,
"Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO3",
accepted to Phys. Rev. B (2019); arXiv:1811.10858
- C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, and U. Aschauer,
"Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO3",
Phys. Rev. B 99, 094102 (2019); arXiv:1811.10858
- C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, and U. Aschauer,
"Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3",
Phys. Rev. Research 2, 023313 (2020); arXiv:2004.04142
Tutorial on how to use hp.x:
https://agenda.ethernet.edu.et/event/33/

2
PHonon/PH/sym_dns.f90
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@ -169,7 +169,7 @@ SUBROUTINE sym_dns (ldim, npe, irr, dns)
do jp=1, npe
IF (Hubbard_l(nt).EQ.0) THEN
dns(m1,m2,:,na,ip) = dns(m1,m2,:,na,ip) + &
dnr(m0,m00,is,nb,jp) * t(jp,ip,irot,irr) * &
dnr(m0,m00,:,nb,jp) * t(jp,ip,irot,irr) * &
phase
ELSE IF (Hubbard_l(nt).EQ.1) THEN
dns(m1,m2,:,na,ip) = dns(m1,m2,:,na,ip) + &