<div dir="ltr"><div>Dear colleagues,<br><br>I am reporting an error that I have been experiencing with quantum_espresso-5.0.x (x=1,2). <br>Running a 'relax' calculation in a CdSe wurtzite structure with the following pseudopotenciales:<br>
<br>Cd.pbe-dn-kjpaw_psl.0.2.UPF <br>Se.pbe-n-kjpaw_psl.0.2.UPF <br><br>I have this error:<br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>Error in routine mix_rho (1):<br>negative dr2<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>However, if I run the same 'relax' calculation with the following pseudopotentials:<br>
<br>Cd.pbe-dn-rrkjus_psl.0.2.UPF <br>Se.pbe-n-rrkjus_psl.0.2.UPF<br><br>I do not have the above error. All pseudopotentials were downloaded from Quantum Espresso website.<br>Below is the code that I have been using for 'relax' calculation with both sets of pseudopotentials.<br>
<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>&CONTROL<br>                 calculation = 'relax' ,<br>                restart_mode = 'from_scratch' ,<br>                      outdir = './tmp' ,<br>
                  pseudo_dir = './' ,<br>                      prefix = 'cdse' ,<br>               etot_conv_thr = 1.0d-6 ,<br>               forc_conv_thr = 1.0d-4 ,<br>                     tstress = .true. ,<br>
                     tprnfor = .true. ,<br> /<br> &SYSTEM<br>                       ibrav = 0,<br>                   celldm(1) = 1.88972613289,<br>                         nat = 4,<br>                        ntyp = 2,<br>
                     ecutwfc = 40.0 ,<br>                     ecutrho = 250.0 ,<br>            exxdiv_treatment = 'gygi-baldereschi' ,<br> /<br> &ELECTRONS<br>                    conv_thr = 1.0d-8 ,<br> /<br> &IONS<br>
                ion_dynamics = 'bfgs' ,<br> /<br>CELL_PARAMETERS alat <br>     4.382143000    0.000000000    0.000000000 <br>    -2.191071500    3.795047161    0.000000000 <br>    -0.000000000   -0.000000000    7.149948000 <br>
ATOMIC_SPECIES<br>   Cd  112.40000  Cd.pbe-dn-kjpaw_psl.0.2.UPF <br>   Se   78.96000  Se.pbe-n-kjpaw_psl.0.2.UPF<br>ATOMIC_POSITIONS crystal <br>   Cd      0.666667000    0.333333000    0.000000000    <br>   Se      0.666667000    0.333333000    0.375000000    <br>
   Cd      0.333333000    0.666667000    0.500000000    <br>   Se      0.333333000    0.666667000    0.875000000    <br>K_POINTS automatic <br>  9 9 6   0 0 0<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>Running the same kind of calculation with quantum_espresso-4.3 I have not experienced this error. <br><br>Sincerely Yours<br><br>Daniel Cesar<br clear="all"><br>------------------------------------------------------------ <br>
Daniel Cesar,  <span id="result_box" class="" lang="en"><span class="">Post</span> <span class="">Doctoral</span> <span class="">Researcher</span></span><i>,<br></i>Dept of Physics, Universidad de Chile<br></div>email. dfcesar at <a href="http://gmail.com">gmail.com</a><br>

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