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<p><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Dear Jos</span><font size="2"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">é</span></font>,</p>
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<p><font size="2"><span style="font-size:10pt">> V_ONCV_PBE_FR-1.0.upf</span></font><br>
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<p>This pseudpotential does not contain the atomic functions, I think, and that is why you have this error message.</p>
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<p>Greetings,</p>
<p>Iurii<br>
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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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<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 José C. Conesa <jcconesa@icp.csic.es><br>
<b>Sent:</b> Thursday, November 19, 2020 10:12:09 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] wrong offset</font>
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<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Dear all,<br>
<br>
Using pw.x of qe-6.6 I have found the following error message:<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine offset_atom_wfc (1):<br>
wrong offset<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
stopping ...<br>
<br>
The input file was the following:<br>
<br>
&CONTROL<br>
title='VSn11Ge12N32'<br>
calculation='scf'<br>
prefix = 'VGeSnN4'<br>
outdir = './tmp'<br>
etot_conv_thr = 1.0D-5<br>
pseudo_dir = '/home/icp/jcconesa/espresso/sg15_oncv_upf_2020-02-06'<br>
/<br>
<br>
&SYSTEM<br>
space_group=155, rhombohedral=.TRUE.<br>
A=8.7018, B=8.7018, C=8.7018<br>
cosAB=-0.0032742, cosAC=-0.0032742, cosBC=-0.0032742<br>
nat=13, ntyp=4<br>
occupations ='smearing', degauss= 0.003<br>
starting_magnetization(1)=1<br>
lda_plus_u = .TRUE.<br>
Hubbard_U(1)=0.01<br>
ecutwfc=50.0<br>
/<br>
<br>
&ELECTRONS<br>
diagonalization='david'<br>
electron_maxstep = 100<br>
mixing_mode = 'plain'<br>
conv_thr = 1.0d-8<br>
/<br>
<br>
ATOMIC_SPECIES<br>
V 50.9 V_ONCV_PBE_FR-1.0.upf<br>
Ge 72.6 Ge_ONCV_PBE_FR-1.0.upf<br>
Sn 118.7 Sn_ONCV_PBE_FR-1.1.upf<br>
N 14 N_ONCV_PBE_FR-1.0.upf<br>
<br>
ATOMIC_POSITIONS crystal_sg<br>
V 0.00000 0.00000 0.00000<br>
Ge -0.75399 -0.99800 -0.74920<br>
N -0.73084 -0.51728 -0.00123<br>
N -0.01635 -0.01149 -0.23613<br>
N -0.52047 -0.23372 -0.50080<br>
N -0.22951 -0.73368 -0.74864<br>
N -0.26226 -0.48504 -0.98625<br>
Sn -0.12491 -0.62544 -0.12283<br>
Ge 0.00000 -0.49511 -0.50489<br>
Ge -0.50000 -0.75534 -0.24466<br>
Sn -0.50000 -0.24993 -0.75007<br>
N -0.76700 -0.76700 -0.76700<br>
Sn -0.62767 -0.62767 -0.62767<br>
<br>
K_POINTS automatic<br>
10 10 10 0 0 0<br>
<br>
Wich may be the reason?<br>
<br>
Thanks in advance,<br>
<br>
-- <br>
José C. Conesa<br>
Research Professor<br>
Instituto de Catálisis y Petroleoquímica, CSIC<br>
Marie Curie 2, Cantoblanco<br>
28049 Madrid, Spain<br>
Tel. (+34)915854766<br>
<br>
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