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<p>Dear Thomas,</p>
<p><br>
</p>
<p><font size="2"><span style="font-size:10pt">> Does anyone ever used the pseudo projectors?
</span></font><br>
</p>
<p><br>
</p>
<p>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.</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Thomas Brumme <tbrumme@msx.tu-dresden.de><br>
<b>Sent:</b> Wednesday, December 7, 2022 4:15:18 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> [QE-users] DFT+U - error when using the pseudopotential projectors</font>
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<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Dear all,<br>
<br>
I wanted to try different projectors in my calculations in order to <br>
estimate their influence and also to<br>
see if this could explain certain differences we see in comparison with <br>
VASP calculations. I will paste<br>
the input file below. Now, in order to use the pseudos of the pslibary <br>
and to be sure that the<br>
projectors are there, I recreated the corresponding pseudos, explicitly <br>
setting lsave_wfc = .true. as<br>
mentioned in the INPUT_PW files. Yet, the calculation does not start but <br>
stops with this error:<br>
<br>
> QQ_AE matrix:<br>
0.985684 0.060950 0.000000 0.000000 0.000000 0.000000<br>
0.060950 0.086116 0.000000 0.000000 0.000000 0.000000<br>
0.000000 0.000000 0.970171-0.011672 0.000000 0.000000<br>
0.000000 0.000000-0.011672 0.513952 0.000000 0.000000<br>
0.000000 0.000000 0.000000 0.000000 0.829735 0.134914<br>
0.000000 0.000000 0.000000 0.000000 0.134914 0.343559<br>
nbH= -1 , lH 2<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine init_q_aeps (1):<br>
could not set nbH<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
I could not find anything related to this error in the mailing list. <br>
Does anyone ever used the pseudo<br>
projectors? Because usually it is suggested to use ortho-atomic... Ah, I <br>
used the developer version<br>
of QE from yesterday, so it should be pretty recent.<br>
<br>
Any help concerning the proper usage of the pseudo projectors in the <br>
DFT+U approach is highly<br>
appreciated :)<br>
<br>
Kind regards<br>
<br>
Thomas Brumme<br>
<br>
<br>
The input:<br>
<br>
&control<br>
calculation='vc-relax'<br>
restart_mode='from_scratch',<br>
prefix='CoPS3'<br>
pseudo_dir = '/home/tbrumme/pseudos/pslibrary.1.0.0/pbesol/'<br>
outdir='/scratch/ws/0/tbrumme-WSe2_MoSe2/'<br>
verbosity='high'<br>
max_seconds=84600,<br>
/<br>
&system<br>
ibrav = 0,<br>
nat = 20,<br>
ntyp = 4,<br>
nspin = 2,<br>
ecutwfc = 80.0,<br>
ecutrho = 640.0,<br>
occupations = 'smearing',<br>
smearing = 'mv',<br>
degauss = 0.02,<br>
starting_magnetization(1) = 2.0,<br>
starting_magnetization(2) = -2.0,<br>
vdw_corr = 'grimme-d3'<br>
dftd3_version = 4<br>
Hubbard_occ(1,1) = 7.00<br>
Hubbard_occ(2,1) = 7.00<br>
/<br>
&electrons<br>
conv_thr = 1.d-8<br>
mixing_beta = 0.2<br>
electron_maxstep = 500<br>
/<br>
&ions<br>
/<br>
&cell<br>
/<br>
ATOMIC_SPECIES<br>
Co1 58.93 Co.pbesol-spn-kjpaw_psl.1.0.0.UPF<br>
Co2 58.93 Co.pbesol-spn-kjpaw_psl.1.0.0.UPF<br>
P 30.97 P.pbesol-n-kjpaw_psl.1.0.0.UPF<br>
S 32.06 S.pbesol-n-kjpaw_psl.1.0.0.UPF<br>
<br>
K_POINTS {automatic}<br>
6 4 6 0 0 0<br>
<br>
CELL_PARAMETERS (angstrom)<br>
5.8969998360 0.0000000000 0.0000000000<br>
0.0000000000 10.2159996033 0.0000000000<br>
-1.9672647655 0.0000000000 6.3670060311<br>
ATOMIC_POSITIONS (angstrom)<br>
Co1 0.000000000 3.394776821 0.000000000<br>
Co2 0.000000000 6.821222782 0.000000000<br>
Co2 2.948499918 8.502776146 0.000000000<br>
Co1 2.948499918 1.713223100 0.000000000<br>
P 0.002085491 0.000000000 1.088757992<br>
P 3.927649736 0.000000000 5.278247833<br>
P 2.950585365 5.107999802 1.088757992<br>
P 0.979149818 5.107999802 5.278247833<br>
S 3.915214777 0.000000000 1.566283464<br>
S 0.014520367 0.000000000 4.800722599<br>
S 0.966715097 5.107999802 1.566283464<br>
S 2.963020086 5.107999802 4.800722599<br>
S 0.992270052 1.715266347 1.559916496<br>
S 2.937465191 8.500733376 4.807089329<br>
S 2.937465191 1.715266347 4.807089329<br>
S 0.992270052 8.500733376 1.559916496<br>
S 3.940770149 6.823265553 1.559916496<br>
S -0.011034934 3.392733574 4.807089329<br>
S -0.011034934 6.823265553 4.807089329<br>
S 3.940770149 3.392733574 1.559916496<br>
<br>
HUBBARD pseudo<br>
U Co1-3d 5.0<br>
U Co2-3d 5.0<br>
<br>
<br>
-- <br>
Dr. rer. nat. Thomas Brumme<br>
Theoretical chemistry<br>
TU Dresden - KOE / 103<br>
Bergstr. 66c<br>
01069 Dresden<br>
<br>
Tel: +49 (0)351 463 40844<br>
<br>
email: thomas.brumme@tu-dresden.de<br>
<br>
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