State of SIRIUS-enabled hp.x

[gsavva]

The purpose is to keep track of the status of the SIRIUS-enabled hp.x (SIRIUS executes the Linear Solver) On the QE side, the version used is 7.2 Release

The diff (eV) column reports the difference in the calculated U/V values from hp.x. When more than one U/V values are present, the max diff is reported. U/V values are printed with 4 decimal digits, for example 7.8305, thus min non-zero diff is 1e-4 eV. The hat character ^ means "the same value as the row above".

System	Type	PP	Hubbard type	U/V value in scf (eV)	diff (eV)	source	Status
LiCoO2	non-magnetic insulator	NC	U	U=1e-8	0	HP/examples/example01	:white_check_mark:
^	^	^	^	U=9.0	0	^	:white_check_mark:
^	^	US+PAW	^	U=9.0	0	^	:white_check_mark:
^	^	NC	U+V	U=9.0 V=1e-8	0	HP/examples/example10	:white_check_mark:
^	^	^	^	U=9.0 V=5.0	8e-4	^	:white_check_mark:
^	^	US+PAW	^	U=9.0 V=1e-8	0	^	:white_check_mark:
^	^	^	^	U=9.0 V=5.0	3e-4	^	:white_check_mark:
NZr	non-magnetic metal	NC	U+V	U=3.0 V=3.0	2e-4	link	:white_check_mark:
CTi	non-magnetic metal	NC	U+V	U=5.0 V=3.0	0	link	:white_check_mark:
^	^	US/PAW	^	U=3.0 V=2.0	0	^	:white_check_mark:
CaFeO2	magnetic insulator	NC	U+V	U=5.0 V=2.0	0	-	:white_check_mark:
^	^	US/PAW	^	U=5.0 V=1.0	2e-4	-	:white_check_mark:
CoO2	magnetic metal	US	U	U=1e-8	0	HP/examples/example09	:white_check_mark:
^	^	US/PAW	U	U=5.0	1e-4	^	:white_check_mark:
FeO	magnetic metal	PAW	U+V	U=5.0 V=1.0	2e-4	-	:white_check_mark:

[gsavva]

It seems that we achieve the desired accuracy in all cases:

• non-magnetic insulators
• non-magnetic metals
• magnetic insulators
• magnetic metals

and for NC, US and PAW pseudopotentials. The difference on the U/V values is always on the last (4th) decimal digit.

We can close this issue once this PR (https://github.com/electronic-structure/q-e-sirius/pull/63) on the q-e-sirius side is merged

[gsavva]

Closing this since all tests pass in PR#63 (https://github.com/electronic-structure/q-e-sirius/pull/63)