Dear Thomas,
> Does anyone ever used the pseudo projectors? I have been interested in this well, but I did not have time to play with it. As far as I know, this type of projectors and the corresponding code are rarely used and it might be that something has been broken over the years, but I am not sure. The reference person for this implementation is Prof. Andrea Dal Corso, or you can check by yourself the code and see what could be the issue if you have time/experience. Maybe someone else can comment more on this. Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <[email protected]> on behalf of Thomas Brumme <[email protected]> Sent: Wednesday, December 7, 2022 4:15:18 PM To: Quantum ESPRESSO users Forum Subject: [QE-users] DFT+U - error when using the pseudopotential projectors Dear all, I wanted to try different projectors in my calculations in order to estimate their influence and also to see if this could explain certain differences we see in comparison with VASP calculations. I will paste the input file below. Now, in order to use the pseudos of the pslibary and to be sure that the projectors are there, I recreated the corresponding pseudos, explicitly setting lsave_wfc = .true. as mentioned in the INPUT_PW files. Yet, the calculation does not start but stops with this error: > QQ_AE matrix: 0.985684 0.060950 0.000000 0.000000 0.000000 0.000000 0.060950 0.086116 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.970171-0.011672 0.000000 0.000000 0.000000 0.000000-0.011672 0.513952 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.829735 0.134914 0.000000 0.000000 0.000000 0.000000 0.134914 0.343559 nbH= -1 , lH 2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine init_q_aeps (1): could not set nbH %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... I could not find anything related to this error in the mailing list. Does anyone ever used the pseudo projectors? Because usually it is suggested to use ortho-atomic... Ah, I used the developer version of QE from yesterday, so it should be pretty recent. Any help concerning the proper usage of the pseudo projectors in the DFT+U approach is highly appreciated :) Kind regards Thomas Brumme The input: &control calculation='vc-relax' restart_mode='from_scratch', prefix='CoPS3' pseudo_dir = '/home/tbrumme/pseudos/pslibrary.1.0.0/pbesol/' outdir='/scratch/ws/0/tbrumme-WSe2_MoSe2/' verbosity='high' max_seconds=84600, / &system ibrav = 0, nat = 20, ntyp = 4, nspin = 2, ecutwfc = 80.0, ecutrho = 640.0, occupations = 'smearing', smearing = 'mv', degauss = 0.02, starting_magnetization(1) = 2.0, starting_magnetization(2) = -2.0, vdw_corr = 'grimme-d3' dftd3_version = 4 Hubbard_occ(1,1) = 7.00 Hubbard_occ(2,1) = 7.00 / &electrons conv_thr = 1.d-8 mixing_beta = 0.2 electron_maxstep = 500 / &ions / &cell / ATOMIC_SPECIES Co1 58.93 Co.pbesol-spn-kjpaw_psl.1.0.0.UPF Co2 58.93 Co.pbesol-spn-kjpaw_psl.1.0.0.UPF P 30.97 P.pbesol-n-kjpaw_psl.1.0.0.UPF S 32.06 S.pbesol-n-kjpaw_psl.1.0.0.UPF K_POINTS {automatic} 6 4 6 0 0 0 CELL_PARAMETERS (angstrom) 5.8969998360 0.0000000000 0.0000000000 0.0000000000 10.2159996033 0.0000000000 -1.9672647655 0.0000000000 6.3670060311 ATOMIC_POSITIONS (angstrom) Co1 0.000000000 3.394776821 0.000000000 Co2 0.000000000 6.821222782 0.000000000 Co2 2.948499918 8.502776146 0.000000000 Co1 2.948499918 1.713223100 0.000000000 P 0.002085491 0.000000000 1.088757992 P 3.927649736 0.000000000 5.278247833 P 2.950585365 5.107999802 1.088757992 P 0.979149818 5.107999802 5.278247833 S 3.915214777 0.000000000 1.566283464 S 0.014520367 0.000000000 4.800722599 S 0.966715097 5.107999802 1.566283464 S 2.963020086 5.107999802 4.800722599 S 0.992270052 1.715266347 1.559916496 S 2.937465191 8.500733376 4.807089329 S 2.937465191 1.715266347 4.807089329 S 0.992270052 8.500733376 1.559916496 S 3.940770149 6.823265553 1.559916496 S -0.011034934 3.392733574 4.807089329 S -0.011034934 6.823265553 4.807089329 S 3.940770149 3.392733574 1.559916496 HUBBARD pseudo U Co1-3d 5.0 U Co2-3d 5.0 -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - KOE / 103 Bergstr. 66c 01069 Dresden Tel: +49 (0)351 463 40844 email: [email protected] _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
