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<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>Dear all<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>I have produced a PP for Bi
that works pretty well. I would like to mix it with another PP but virtual
returns this error message :<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>./virtual.x <o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> <o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> Generate the UPF
pseudopotential for a virtual atom <o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> combining two
pseudopootentials in UPF format <o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> <o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> Input PP file # 1 in UPF
format > Bi.rel-pbe-rrkj.UPF<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> IOS=
0 1 4<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> Reading pseudopotential
file in UPF format...<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> from scan_begin : error
# 1<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> No HEADER block<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>I is true that there is a
different header here but the tool readUPF works…<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>Could someone help me?<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>What is the normal format as
an input for virtual?<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>Thanks.<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>Jérémie<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'><UPF
version="2.0.0"><o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> <PP_INFO><o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> Generated using
"atomic" code by A. Dal Corso (espresso distribution)<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> Author: JT<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> Generation date:
11Jun2008<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> Pseudopotential type: NC<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> Element: Bi<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> Functional: PBE<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> Suggested minimum cutoff
for wavefunctions: 108. Ry<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> Suggested minimum cutoff
for charge density: 434. Ry<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> The Pseudo was generated
with a Fully-Relativistic Calculation<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> L component and cutoff
radius for Local Potential: 0 2.5000<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> Pseudopotential contains
additional information for spin-orbit calculations.<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'><o:p> </o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> Valence configuration: <o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> nl pn l occ
Rcut Rcut US E pseu<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> 6P 2 1 2.00
3.200 3.200 -0.408528<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> 6P 2 1 1.00
3.200 3.200 -0.272552<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> 5D 3 2 4.00
1.600 1.600 -2.056590<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> 5D 3 2 6.00
1.600 1.600 -1.836857<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> 6S 1 0 2.00
2.256 2.256 -1.018341<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> </PP_INFO><o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
<!-- --><o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> <!-- END OF HUMAN
READABLE SECTION --><o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
<!-- --><o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> <PP_HEADER generated='Generated
using "atomic" code by A. Dal Corso (espresso distribution)'<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
author="JT"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
date="11Jun2008"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
comment=""<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
element="Bi"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
pseudo_type="NC"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
relativistic="full"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> is_ultrasoft="F"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
is_paw="F"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
is_coulomb="F"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
has_so="T"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
has_gipaw="F"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
core_correction="F"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
functional="PBE "<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
z_valence="1.500000000000000E+001"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
total_psenergy="-1.412838077297049E+002"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
wfc_cutoff="1.084011307246530E+002"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
rho_cutoff="4.336045228986120E+002"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
l_max="2"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
l_max_rho="4"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
l_local="0"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
mesh_size="1283"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
number_of_wfc="5"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>
number_of_proj="6"/><o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> <PP_MESH
dx="1.250000000000000E-002" mesh="1283"
xmin="-7.000000000000000E+000"
rmax="1.000000000000000E+002"<o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'>zmesh="8.300000000000000E+001"><o:p></o:p></span></p>
<p class=MsoNormal style='text-autospace:none'><span lang=EN-US
style='font-size:10.0pt;font-family:"Courier New"'> <PP_R
type="real" size="1283" columns="4"><o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";
color:green'>Jérémie Teyssier<o:p></o:p></span></b></p>
<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Arial","sans-serif";
color:green'>DPMC </span><span style='font-size:12.0pt;font-family:"Times New Roman","serif"'><o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Arial","sans-serif"'>24
quai E. Ensermet<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:8.0pt;font-family:"Arial","sans-serif"'>1211
Geneve</span><span lang=EN-US style='font-size:12.0pt;font-family:"Times New Roman","serif"'><o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:8.0pt;font-family:"Arial","sans-serif"'>Switzerland</span><span
lang=EN-US style='font-size:12.0pt;font-family:"Times New Roman","serif"'><o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:8.0pt;font-family:"Arial","sans-serif"'>phone
: +41(0)22 379 35 68<o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:8.0pt;font-family:"Arial","sans-serif"'>fax
: +41(0)22 379 35 02</span><span lang=EN-US style='font-size:12.0pt;font-family:
"Times New Roman","serif"'><o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US style='font-size:8.0pt;font-family:"Arial","sans-serif"'>email
: </span><span style='font-size:8.0pt;font-family:"Arial","sans-serif"'><a
href="mailto:jeremie.teyssier@physics.unige.ch"><span lang=EN-US
style='color:black'>jeremie.teyssier@physics.unige.ch</span></a></span><span
lang=EN-US style='font-size:12.0pt;font-family:"Times New Roman","serif"'><o:p></o:p></span></p>
<p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p>
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