<div>Dear ESPRESSO Users:<br> <br>these days, when i used pw.x and ph.x to find the phonon frequencies of a molecular at gamma point, met a serious problem: <br> if I  use "occupied = smearing" in SCF calculation, a part of the ph.x output file as follows:<br>
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<div>\#    Pert. #  1: Fermi energy shift (Ry) =     0.1232E+13     0.1115E+11<br> <br>  if I  use "occupied = tetrahedra" in SCF calculation,  a part of the ph.x output file as follows:</div>
<div>#    Pert. #  1: Fermi energy shift (Ry) =     0.4332E+44     0.1115E+47<br> <br>no matter which occupied methods were used, why the Fermi energy shift is so large(E11 or E45)?<br> or  I make a mistake?<br>thank you!<br>
 <br>my SCF input file:</div>
<div><br> &CONTROL<br>                 calculation = 'scf' ,<br>                      outdir = './result/' ,<br>                      wfcdir = './result/' ,<br>                  pseudo_dir = './espresso-4.1.2/pseudo/' ,<br>
                      prefix = 'ag2h2s' ,<br>                       nstep = 300 ,<br> /<br> &SYSTEM<br>                       ibrav = 0,<br>                   celldm(1) = 28.343722662,<br>                         nat = 5,<br>
                        ntyp = 3,<br>                     ecutwfc = 40 ,<br>                     ecutrho = 320 ,<br>                 occupations = 'tetrahedra' ,<br>                     degauss = 0.03 ,<br>                    smearing = 'fermi-dirac' ,<br>
 /<br> &ELECTRONS<br> /<br>CELL_PARAMETERS cubic <br>     1.000000000    0.000000000    0.000000000 <br>     0.000000000    1.000000000    0.000000000 <br>     0.000000000    0.000000000    1.000000000 <br>ATOMIC_SPECIES<br>
   Ag  107.86800  Ag.pbe-d-rrkjus.UPF <br>    S   32.07000  S.pbe-van_bm.UPF <br>    H    1.00800  H.pbe-van_bm.UPF <br>ATOMIC_POSITIONS angstrom <br>   Ag      6.783586392    7.506654156    7.504688044    <br>   Ag      9.369904699    7.525335176    7.518919416    <br>
    S      4.245485150    7.495289160    7.482481411    <br>    H      4.063583478    7.391786920    8.822219040    <br>    H      4.080059280    8.840841587    7.518732089    <br>K_POINTS automatic <br>  1 1 1   0 0 0 </div>

<div>my phonons PH.X input file:</div>
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<div>phono of h2s at Gamma     <br> &INPUTPH<br>                      outdir = ./result/' ,<br>                      prefix = 'ag2h2s' ,<br>                      fildyn = 'ag2h2s.dynG' ,<br>                       ldisp = .false.,<br>
                       trans = .true.,<br>                     tr2_ph = 1.0E-14 ,<br> /<br>0.0 0.0 0.0 <br clear="all"><br>-- <br>Fanshun-Meng<br></div>