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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------------------------------------------------------ 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! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130510/1a8cf6d0/attachment.html