Dear QE users,<br><br>I have problem with running of programs with pseudopotentials taken from QE site.<br>error is :<br>%%%%%%%%%<br>task # 0<br> from readpp : error # 29<br> file ./Si.pbe-rrkj.UPF not found<br>
%%%%%%%%%%%<br><br> However, when i use the PP of the pseudo directory, the program runs with no error.<br><br><span style="color: rgb(51, 51, 51);">e.g. I did scf calculations of Si system., with <span style="color: rgb(204, 0, 0);">PP Si.pbe-rrkj.UPF </span>taken from QE site,<a href="http://www.quantum-espresso.org/pseudo/1.3/html/Si.html">http://www.quantum-espresso.org/pseudo/1.3/html/Si.html</a></span><br>
<br><span style="color: rgb(255, 102, 102);">Input file is:</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> &control</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> calculation='scf',</span><br style="color: rgb(255, 102, 102);">
<span style="color: rgb(255, 102, 102);"> restart_mode='from_scratch',</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> prefix='Si'</span><br style="color: rgb(255, 102, 102);">
<span style="color: rgb(255, 102, 102);"> pseudo_dir = './',</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> outdir='./'</span><br style="color: rgb(255, 102, 102);">
<span style="color: rgb(255, 102, 102);"> /</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> &system</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> ibrav = 2, celldm(1) =10.20, nat= 2, ntyp= 1,</span><br style="color: rgb(255, 102, 102);">
<span style="color: rgb(255, 102, 102);"> ecutwfc = 18.0</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> /</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> &electrons</span><br style="color: rgb(255, 102, 102);">
<span style="color: rgb(255, 102, 102);"> mixing_beta = 0.7</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> conv_thr = 1.0d-8</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> /</span><br style="color: rgb(255, 102, 102);">
<span style="color: rgb(255, 102, 102);">ATOMIC_SPECIES</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> Si 28.086 Si.pbe-rrkj.UPF #[ <span style="color: rgb(51, 204, 0);">Si.pz-vbc.UPF</span></span><span style="color: rgb(51, 204, 0);">-</span> works fine (present in "Pseudo")]<br style="color: rgb(255, 102, 102);">
<span style="color: rgb(255, 102, 102);">ATOMIC_POSITIONS</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> Si 0.00 0.00 0.00</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> Si 0.25 0.25 0.25</span><br style="color: rgb(255, 102, 102);">
<span style="color: rgb(255, 102, 102);">K_POINTS</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> 10</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> 0.1250000 0.1250000 0.1250000 1.00</span><br style="color: rgb(255, 102, 102);">
<span style="color: rgb(255, 102, 102);"> 0.1250000 0.1250000 0.3750000 3.00</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> 0.1250000 0.1250000 0.6250000 3.00</span><br style="color: rgb(255, 102, 102);">
<span style="color: rgb(255, 102, 102);"> 0.1250000 0.1250000 0.8750000 3.00</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> 0.1250000 0.3750000 0.3750000 3.00</span><br style="color: rgb(255, 102, 102);">
<span style="color: rgb(255, 102, 102);"> 0.1250000 0.3750000 0.6250000 6.00</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> 0.1250000 0.3750000 0.8750000 6.00</span><br style="color: rgb(255, 102, 102);">
<span style="color: rgb(255, 102, 102);"> 0.1250000 0.6250000 0.6250000 3.00</span><br style="color: rgb(255, 102, 102);"><span style="color: rgb(255, 102, 102);"> 0.3750000 0.3750000 0.3750000 1.00</span><br style="color: rgb(255, 102, 102);">
<span style="color: rgb(255, 102, 102);"> 0.3750000 0.3750000 0.6250000 3.00</span><br><br>I don't know what could be the problem? <br><br>Can it be a problem with compilation of QE package? I did the tests in "tests" to check the results with references therein, and they were ok with the references. <br>
<br>With Regards, <br clear="all">Sonu <br><br><br>