<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><div id="yiv341036850"><table id="yiv341036850bodyDrftID" class="yiv341036850" border="0" cellpadding="0" cellspacing="0"><tbody><tr><td id="yiv341036850drftMsgContent" style="font-style: inherit; font-variant: inherit; font-weight: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit; font-family: arial; font-size: 10pt;"><div id="yiv341036850"><table id="yiv341036850bodyDrftID" class="yiv341036850" border="0" cellpadding="0" cellspacing="0"><tbody><tr><td id="yiv341036850drftMsgContent" style="font-style: inherit; font-variant: inherit; font-weight: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit; font-family: arial; font-size: 10pt;"><div id="yiv341036850"><table id="yiv341036850bodyDrftID" class="yiv341036850" border="0" cellpadding="0" cellspacing="0"><tbody><tr><td id="yiv341036850drftMsgContent"
 style="font-style: inherit; font-variant: inherit; font-weight: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit; font-family: arial; font-size: 10pt;"><div id="yiv341036850"><table id="yiv341036850bodyDrftID" class="yiv341036850" border="0" cellpadding="0" cellspacing="0"><tbody><tr><td id="yiv341036850drftMsgContent" style="font-style: inherit; font-variant: inherit; font-weight: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit; font-family: arial; font-size: 10pt;"><br>Dear all<br><br>I want to use <span><span><span>GGA</span></span>+U</span> to calculation of the energy gap of PbSe.<br>So I put the value of the angular momentum in the PW/set_hubbard_l.f90&nbsp; as below:<br><br>&nbsp;&nbsp;&nbsp;&nbsp; ! ... other elements<br>&nbsp;&nbsp;&nbsp;&nbsp; !<br>&nbsp;&nbsp;&nbsp;&nbsp; CASE( 'H' )<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 hubbard_l =&nbsp; 0<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 !<br>&nbsp;&nbsp;&nbsp;&nbsp; CASE( 'Pb' )<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; hubbard_l =&nbsp; 2<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>&nbsp;&nbsp;&nbsp;&nbsp; CASE( 'Se' )<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; hubbard_l =&nbsp;
 1<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; !<br>And the occupation number in the PW/tabd.f90 modified as below :<br><br>&nbsp;&nbsp;&nbsp; !<br>&nbsp;&nbsp;&nbsp;&nbsp; CASE( 'Pb'&nbsp; )<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; hubbard_occ = 10.d0<br>&nbsp;&nbsp;&nbsp;&nbsp; !<br>&nbsp;&nbsp;&nbsp;&nbsp; CASE( 'O', 'Se'&nbsp; )<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; hubbard_occ = 4.d0<br>&nbsp;&nbsp;&nbsp;&nbsp; !<br>&nbsp;&nbsp;&nbsp;&nbsp; CASE( 'H'&nbsp; )<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; hubbard_occ = 1.d0<br>&nbsp;&nbsp;&nbsp;&nbsp; !<br><br><br>Then the input file of PbSe is constructed as below:<br>&nbsp;<br>&amp;control<br>&nbsp;&nbsp;&nbsp; calculation='vc-relax'<br>&nbsp;&nbsp;&nbsp; prefix='PbSe',<br>&nbsp;&nbsp;&nbsp; pseudo_dir ='/home/meghdad/espresso-4.3.2/pseudo/',<br>&nbsp;&nbsp;&nbsp; outdir='/home/meghdad/tmp/',<br>&nbsp;&nbsp;&nbsp; tstress = .true.<br>&nbsp;&nbsp;&nbsp; tprnfor =
 .true.<br>&nbsp;&nbsp;&nbsp; nstep=5000,<br><br>&nbsp;/<br>&nbsp;&amp;system<br>&nbsp;&nbsp;&nbsp; ibrav= 1,&nbsp; celldm(1) =11.716301129,<br>&nbsp;&nbsp;&nbsp; nat=&nbsp; 2, ntyp= 2, nbnd=11,<br>&nbsp;&nbsp;&nbsp; ecutwfc =40,<br>&nbsp;&nbsp;&nbsp; lda_plus_u = .true.,<br>&nbsp;&nbsp;&nbsp; Hubbard_U(2) = 0.5,(this value is just for the run)<br>&nbsp;&nbsp;&nbsp; Hubbard_U(1) = 0.6,(this value is just for the run)<br><br>&nbsp; /<br>&nbsp;&amp;electrons<br>&nbsp;&nbsp;&nbsp; conv_thr =&nbsp; 1.0d-8<br>&nbsp;&nbsp;&nbsp; mixing_beta= 0.5<br>&nbsp;&nbsp;&nbsp; mixing_mode='plain'<br>&nbsp;&nbsp;&nbsp; diagonalization='cg'<br>&nbsp;/<br>&nbsp;&amp;IONS<br>&nbsp;&nbsp;&nbsp; ion_dynamics='damp',<br>&nbsp;&nbsp;&nbsp; pot_extrapolation='second_order'<br>&nbsp;&nbsp;&nbsp; wfc_extrapolation='second_order'<br>&nbsp;/<br>&nbsp;&amp;CELL<br>&nbsp;&nbsp;&nbsp; cell_dynamics='damp-w'<br>&nbsp;/<br><br>ATOMIC_SPECIES<br>&nbsp;Pb&nbsp; 207.21&nbsp;&nbsp;&nbsp;
 Pb.pbe-d-van.UPF<br>&nbsp;Se&nbsp; 78.96&nbsp;&nbsp;&nbsp;&nbsp; Se.pbe-van.UPF<br><br>ATOMIC_POSITIONS (alat)<br>Pb&nbsp;&nbsp;&nbsp; &nbsp;0.000000000&nbsp;&nbsp; 0.000000000&nbsp;&nbsp; 0.000000000<br>Se&nbsp;&nbsp;&nbsp; &nbsp;0.5&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.5&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.5<br><br>K_POINTS { automatic }<br>&nbsp;8&nbsp; 8&nbsp; 8&nbsp;&nbsp; 0 0 0<br><br>Im getting the following error:<br><span style="font-family: monospace;"><br>from set_hubbard_l : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<br>&nbsp;&nbsp;&nbsp;&nbsp; pseudopotential not yet inserted<br></span><div><br>I was wondering if anyone could help me.</div>
<div>Tanks in advance</div>

<div>&nbsp;</div>
<div>Meghdad Saeedian<br>MSc graduated from the University Of Tehran, Departemant Of Physics </div>
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