[QE-users] Fw: Yb fully relativistic pseudopotential including 5d (spdn) from psl.1.0.0

[Gebre, Meba]

Dear QE community,


TLDR: I am getting "Error in routine cdiaghg" in DFT calculations of enthalpy 
of formation when using Yb.rel-pbe-spdn-kjpaw_psl.1.0.0.UPF pseudopotentials 
that I generated from the "atomic" code by A. Dal Corso. I am wondering if 
including the d-orbitals in Yb is problematic or if I personally did something 
wrong when generating the PP's.  Can you please help me identify if the error 
could be from the pseudopotentials I generated (attached)?



[https://res-geo.cdn.office.net/assets/mail/file-icon/png/generic_16x16.png]q6_Yb.rel-pbe-spdn-kjpaw_psl.1.0.0.UPF<https://uillinoisedu-my.sharepoint.com/:u:/g/personal/gebre2_illinois_edu/EZklTzwiCRJMvmrZPsC1L_sBWB5LcQcu4jz16GV-LktYOw>
[https://res-geo.cdn.office.net/assets/mail/file-icon/png/generic_16x16.png]q7_Yb.rel-pbe-spdn-kjpaw_psl.1.0.0.UPF<https://uillinoisedu-my.sharepoint.com/:u:/g/personal/gebre2_illinois_edu/EfCa8cRBXJ5Ej_ZwwmndgqUBX2AqHLF7agHbQ_tX1WFcqg>


Context: I have been using pseudopotentials of the lanthanides, Sn, and P from 
the Quantum Espresso website from the library psl.1.0.0.UPF for some enthalpy 
of formation calculations on R-Sn-P ternary systems. I have previously done DFT 
enthalpy of formation calculations successfully with the spn variation of the 
Yb-PP that I downloaded from the QE website. A PP I generate using the Dal 
Corso code for the spn variation of Yb-PP also runs without problems.



I noticed my calculations done with Eu.rel-pbe-spn-kjpaw_psl.1.0.0.UPF have 
stable ternaries that are not stable when I calculate using the spdn variation 
of the PP. I was trying to replicate the same set of calculations with the spn 
and spdn PP's for Yb but could only find the spn variation online. All the 
lanthanides (Ce-Lu) have spdn options in the QE website except for Yb. So I 
generated Yb-PP's with spdn using both QE6 and QE7, and in both cases, my DFT 
formation energy calculations keep giving an "Error in routine cdiaghg" error.



I tried a few different ways to troubleshoot the cdiag error with the spdn PP 
for Yb (including increasing energy cutoffs, trying different diagonalization 
methods like "david" and "cg", changing diag dimension, etc.). The "Error in 
routine cdiaghg" persists in all cases. One possible source of this error 
discussed online is a bad PP. I don't know how to tell if something is wrong 
with a given PP by looking at the file, but if you can kindly take a look I've 
attached them here. The annotations before the PP file names are the source of 
pseudopotentials. Ie. "q6..." is generated using QE version 6.4.1 while "q7..." 
is generated using QE7.0.



Thanks for your time and help with this!


Best,

Meba Gebre

Graduate student

MatSE, UIUC






Grazie mille for your time and help with this!




Best,

Mebatsion Gebre (Meba)






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