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

[Yue-Wen Fang]

some official pp's is not very resonable.


2013/5/8 Daniel Cesar <dfcesar at gmail.com>

> 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
>
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>



-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<http://clpm.ecnu.edu.cn/>
East China Normal University <http://www.ecnu.edu.cn/english/>
Phone: +86-18321726131
I will persist until I succeed!
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