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<p>Dear <span>Yogesh Kumar</span>,</p>
<p><br>
</p>
<p>Before asking questions on the pw_forum it use useful to browse the pw_forum archive and check whether same/similar questions were already asked in the past. I did this exercise for you and I found the solution for your problem:</p>
<p><a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg37762.html" class="OWAAutoLink" id="LPlnk525475" previewremoved="true">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg37762.html</a></p>
<p>In your case, the pseudo for Ce which you use (<span>Ce.pbe-spdn-kjpaw_psl.1.0.0.UPF</span>) does not contain f states (i.e. they are frozen in the core), while f states are considered as the Hubbard manifold in QE for this element.<br>
</p>
<p><br>
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<p>Here is the pw_forum archive:</p>
<p><a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/" class="OWAAutoLink" id="LPlnk453849" previewremoved="true">https://www.mail-archive.com/users@lists.quantum-espresso.org/</a></p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii TIMROV<br>
Postdoctoral Researcher<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
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<a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP">http://people.epfl.ch/265334</a><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Yogesh Kumar <kumaryogesh00@gmail.com><br>
<b>Sent:</b> Wednesday, October 28, 2020 6:11:51 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Error in DFT+U calculation</font>
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<div>
<div dir="ltr">Dear QE experts,
<div><br>
</div>
<div>I am trying to perform a 'vc-relax' calculation of CePO4 using DFT+U method and QE-6.2.1. I am using the following PP:</div>
<div>
<div>Ce.pbe-spdn-kjpaw_psl.1.0.0.UPF<br>
</div>
<div>O.pbe-n-kjpaw_psl.0.1.UPF</div>
<div>P.pbe-n-kjpaw_psl.0.1.UPF</div>
</div>
<div><br>
</div>
<div>The run is terminating with the following error :</div>
<div><br>
</div>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine offset_atom_wfc (1):<br>
wrong offset<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
</div>
<div><br>
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<div>I have already seen the set_hubbard_l.f90 and tabd.f90 files and found Ce present in the list. Part of set_hubbard_l.f90 is given below</div>
<div> <br>
! ... rare earths<br>
!<br>
CASE('Ce','Pr','Nd','Pm','Sm','Eu','Gd','Tb','Dy','Ho','Er','Tm','Yb','Lu', &
<br>
'Th','Pa','U', 'Np','Pu','Am','Cm','Bk','Cf','Es','Fm','Md','No','Lr' )<br>
!<br>
hubbard_l = 3<br>
!<br>
</div>
<div>and part of tabd.f90 is given below</div>
<div><br>
</div>
<div> ! RARE EARTHS<br>
!<br>
CASE( 'Ce', 'Th' )<br>
hubbard_occ = 2.d0<br>
!<br>
CASE( 'Pr', 'Pa' )<br>
hubbard_occ = 3.d0<br>
!<br>
CASE( 'Nd', 'U' )<br>
hubbard_occ = 4.d0<br>
!<br>
CASE( 'Pm', 'Np' )<br>
hubbard_occ = 5.d0<br>
!<br>
CASE( 'Sm', 'Pu' )<br>
hubbard_occ = 6.d0<br>
!<br>
CASE( 'Eu', 'Am' )<br>
hubbard_occ = 6.d0<br>
!<br>
CASE( 'Gd', 'Cm' )<br>
hubbard_occ = 7.d0<br>
!<br>
CASE( 'Tb', 'Bk' )<br>
hubbard_occ = 8.d0<br>
!<br>
CASE( 'Dy', 'Cf' )<br>
hubbard_occ = 9.d0<br>
!<br>
CASE( 'Ho', 'Es' )<br>
hubbard_occ =10.d0<br>
!<br>
CASE( 'Er', 'Fm' )<br>
hubbard_occ =11.d0<br>
!<br>
CASE( 'Tm', 'Md' )<br>
hubbard_occ =12.d0<br>
!<br>
CASE( 'Yb', 'No' )<br>
hubbard_occ =13.d0<br>
!<br>
CASE( 'Lu', 'Lr' )<br>
hubbard_occ =14.d0<br>
!<br>
</div>
<div><br>
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<div><br>
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<div>Below, I am giving a part of my input file:</div>
<div><br>
</div>
<div>&control<br>
calculation = 'vc-relax'<br>
restart_mode='from_scratch',<br>
prefix='CePO4',<br>
pseudo_dir ='./',<br>
outdir='./outdir/', <br>
etot_conv_thr = 1.0D-4 ,<br>
forc_conv_thr = 1.0D-5 ,<br>
nstep = 200 ,<br>
tstress = .true. ,<br>
tprnfor = .true. ,<br>
/<br>
&SYSTEM<br>
ibrav= 0,<br>
celldm(1) = 13.0,<br>
nat = 24,<br>
ntyp = 3,<br>
ecutwfc = 100 ,<br>
ecutrho = 500 ,<br>
occupations = 'smearing' ,<br>
degauss = 0.05 ,<br>
smearing = 'methfessel-paxton' ,<br>
lda_plus_u = .true.,<br>
Hubbard_U(1) = 1 <br>
</div>
<div> /<br>
&ELECTRONS<br>
conv_thr = 1D-8 ,<br>
mixing_mode = 'TF' ,<br>
mixing_beta = 0.7 ,<br>
/<br>
&IONS<br>
ion_dynamics = 'bfgs' ,<br>
/<br>
&CELL<br>
cell_dynamics = 'bfgs' ,<br>
/<br>
CELL_PARAMETERS alat<br>
1.000000000 0.000000000 0.000000000<br>
0.000000000 1.031000000 0.000000000<br>
-0.240000000 0.000000000 0.920000000<br>
ATOMIC_SPECIES<br>
Ce 140.1160 Ce.pbe-spdn-kjpaw_psl.1.0.0.UPF<br>
P 30.97300 P.pbe-n-kjpaw_psl.0.1.UPF<br>
O 15.99900 O.pbe-n-kjpaw_psl.0.1.UPF<br>
</div>
<div><br>
</div>
<div>Please help me performing the calculation.</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Thanks and Regards,</div>
<div><br>
</div>
<div>Yogesh Kumar</div>
<div>Scientific Officer</div>
<div>BARC, Mumbai</div>
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