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* [image: Image result for jnu] Please do not print this email unless it is absolutely necessary. Save the Trees, Save the Earth
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