<div dir="ltr">some official pp's is not very resonable. </div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/5/8 Daniel Cesar <span dir="ltr"><<a href="mailto:dfcesar@gmail.com" target="_blank">dfcesar@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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 lang="en"><span>Post</span> <span>Doctoral</span> <span>Researcher</span></span><i>,<br></i>Dept of Physics, Universidad de Chile<br></div>email. dfcesar at <a href="http://gmail.com" target="_blank">gmail.com</a><br>
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Yue-Wen FANG, PhD candidate<br><div><a href="http://clpm.ecnu.edu.cn/" style="font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)" target="_blank">Key Laboratory of Polar Materials and Devices, Ministry of Education</a><br style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:14px;background-color:rgb(255,255,255)">
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