In recent QE versions you also need to correct set_hubbard_n.f90.
! ... transition metals, 4-th row
!
CASE( 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn')
hubbard_n=3
!
Add Sc here...
HTH
Giuseppe
Quoting Rajender Prasad Tiwari <[email protected]>:
Dear All,
I'm trying to compile GGA+U for a perovskite oxide composition containing
Scandium (Sc) element.
As suggested in the mail
"[Pw_forum] GGA+U
*Giuseppe Mattioli* giuseppe.mattioli at ism.cnr.it
<users%40lists.quantum-espresso.org?Subject=Re:%20Re%3A%20%5BPw_forum%5D%20GGA%2BU&In-Reply-To=%3C7656667.reaysWNdad%40amore2%3E>
*Mon Feb 27 11:26:06 CET 2017*"
I added "Sc" in *set_hubbard_l.f90 and in *tabd.f90 as shown below:
####################
*set_hubbard_l.f90*
####################
CASE( 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', & 'Zr', 'Nb',
'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', & 'Hf', 'Ta', 'W', 'Re', 'Os',
'Ir', 'Pt', 'Au', 'Hg', & 'Sc' ) ! hubbard_l = 2
****************************************************************
#########################
tabd.f90
###########################
SELECT CASE( TRIM(ADJUSTL(psd)) ) ! ! TRANSITION METALS ! CASE( 'Sc' )
hubbard_occ = 1.d0 ! CASE( 'Ti', 'Zr', 'Hf' ) hubbard_occ = 2.d0
######################################
then I did
*make pw*
*still i'm getting the error *
*"**from set_hubbard_l : error # 1*
* pseudopotential not yet inserted"*
*Can any one help???*
*I'm using QE-6.2*
--
Regards,
*Rajender Tiwari*
*Ph.D. Scholar*
*Special Center for Nano Science*
*Jawaharlal Nehru University, New Delhi*
*#+91-9868970410/ 9873513329*
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GIUSEPPE MATTIOLI
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