<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 as below:<br><br> ! ... other elements<br> !<br> CASE( 'H' )<br> !<br>
hubbard_l = 0<br>
!<br> CASE( 'Pb' )<br> !<br> hubbard_l = 2<br> !<br> CASE( 'Se' )<br> !<br> hubbard_l =
1<br> !<br>And the occupation number in the PW/tabd.f90 modified as below :<br><br> !<br> CASE( 'Pb' )<br> hubbard_occ = 10.d0<br> !<br> CASE( 'O', 'Se' )<br> hubbard_occ = 4.d0<br> !<br> CASE( 'H' )<br> hubbard_occ = 1.d0<br> !<br><br><br>Then the input file of PbSe is constructed as below:<br> <br>&control<br> calculation='vc-relax'<br> prefix='PbSe',<br> pseudo_dir ='/home/meghdad/espresso-4.3.2/pseudo/',<br> outdir='/home/meghdad/tmp/',<br> tstress = .true.<br> tprnfor =
.true.<br> nstep=5000,<br><br> /<br> &system<br> ibrav= 1, celldm(1) =11.716301129,<br> nat= 2, ntyp= 2, nbnd=11,<br> ecutwfc =40,<br> lda_plus_u = .true.,<br> Hubbard_U(2) = 0.5,(this value is just for the run)<br> Hubbard_U(1) = 0.6,(this value is just for the run)<br><br> /<br> &electrons<br> conv_thr = 1.0d-8<br> mixing_beta= 0.5<br> mixing_mode='plain'<br> diagonalization='cg'<br> /<br> &IONS<br> ion_dynamics='damp',<br> pot_extrapolation='second_order'<br> wfc_extrapolation='second_order'<br> /<br> &CELL<br> cell_dynamics='damp-w'<br> /<br><br>ATOMIC_SPECIES<br> Pb 207.21
Pb.pbe-d-van.UPF<br> Se 78.96 Se.pbe-van.UPF<br><br>ATOMIC_POSITIONS (alat)<br>Pb 0.000000000 0.000000000 0.000000000<br>Se 0.5 0.5 0.5<br><br>K_POINTS { automatic }<br> 8 8 8 0 0 0<br><br>Im getting the following error:<br><span style="font-family: monospace;"><br>from set_hubbard_l : error # 1<br> pseudopotential not yet inserted<br></span><div><br>I was wondering if anyone could help me.</div>
<div>Tanks in advance</div>
<div> </div>
<div>Meghdad Saeedian<br>MSc graduated from the University Of Tehran, Departemant Of Physics </div>
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