[Pw_forum] Error in routine mix_rho (1): negative dr2

[Daniel Cesar]

Dear colleagues,

I am reporting an error that I have been experiencing with
quantum_espresso-5.0.x (x=1,2).
Running a 'relax' calculation in a CdSe wurtzite structure with the
following pseudopotenciales:

Cd.pbe-dn-kjpaw_psl.0.2.UPF
Se.pbe-n-kjpaw_psl.0.2.UPF

I have this error:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine mix_rho (1):
negative dr2
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

However, if I run the same 'relax' calculation with the following
pseudopotentials:

Cd.pbe-dn-rrkjus_psl.0.2.UPF
Se.pbe-n-rrkjus_psl.0.2.UPF

I do not have the above error. All pseudopotentials were downloaded from
Quantum Espresso website.
Below is the code that I have been using for 'relax' calculation with both
sets of pseudopotentials.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&CONTROL
                 calculation = 'relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = './tmp' ,
                  pseudo_dir = './' ,
                      prefix = 'cdse' ,
               etot_conv_thr = 1.0d-6 ,
               forc_conv_thr = 1.0d-4 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 0,
                   celldm(1) = 1.88972613289,
                         nat = 4,
                        ntyp = 2,
                     ecutwfc = 40.0 ,
                     ecutrho = 250.0 ,
            exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-8 ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
CELL_PARAMETERS alat
     4.382143000    0.000000000    0.000000000
    -2.191071500    3.795047161    0.000000000
    -0.000000000   -0.000000000    7.149948000
ATOMIC_SPECIES
   Cd  112.40000  Cd.pbe-dn-kjpaw_psl.0.2.UPF
   Se   78.96000  Se.pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS crystal
   Cd      0.666667000    0.333333000    0.000000000
   Se      0.666667000    0.333333000    0.375000000
   Cd      0.333333000    0.666667000    0.500000000
   Se      0.333333000    0.666667000    0.875000000
K_POINTS automatic
  9 9 6   0 0 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Running the same kind of calculation with quantum_espresso-4.3 I have not
experienced this error.

Sincerely Yours

Daniel Cesar

------------------------------------------------------------
Daniel Cesar,  Post Doctoral Researcher*,
*Dept of Physics, Universidad de Chile
email. dfcesar at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130507/4a62ceea/attachment.html>