Dear Giuseppe, thank you so much. I was sure that the problem was something really "stupid" and I was not taking enough attention and the output file war not giving any warning. Thank you again
Vincenzo On Mon, Jul 1, 2013 at 12:55 PM, Giuseppe Mattioli < giuseppe.mattioli at ism.cnr.it> wrote: > > Dear Vincenzo > > > ecutwfc = 80.0, ecutrho = 640.0, > > The Hartwigsen-Goedecker-Hutter (hgh) pseudopotentials are norm-conserving > ones. The ecutrho value should be automatically fixed at 4*ecutwfc (there > used to be a warning in the pw output). On the other hand, hgh potential > are often VERY hard. It seems that this one has 3s and 3p semicore states in > valence. I would not be surprised if it requires an ecutwfc higher than > 150 Ry. The poor 80 Ry basis set may be the reason of the complaint which > stops the program. > > HTH > > Giuseppe > > On Monday 01 July 2013 12:26:13 Vincenzo Verdolino wrote: > > Dear, > > > > may be my issue is very very stupid and I apologize in advance if that's > > the case. However, I'm facing with errors in electron routine in pw.x > > Here is part of my input file > > > > > --------------------------------------------------------------------------- > > ------------------------------------ / > > &system > > ibrav= 8, C=38.9305, A=7.02146, B=8.10768, cosAB=0.0, cosAC=0.0, > > cosBC=0.0, > > nat= 48, ntyp= 2, > > ecutwfc = 80.0, ecutrho = 640.0, > > occupations='smearing', smearing='mv', degauss=0.04, > > nbnd = 800, > > nspin=2, > > starting_magnetization(1)= 0.6 > > starting_magnetization(2)= -0.6 > > / > > &electrons > > startingwfc='atomic' > > mixing_beta = 0.5 > > mixing_mode='local-TF' > > / > > &IONS > > / > > ATOMIC_SPECIES > > Fe1 1. Fe.blyp-sp-hgh.UPF > > Fe2 1. Fe.blyp-sp-hgh.UPF > > ATOMIC_POSITIONS angstrom > > Fe1 3.518939424 2.026921590 0.000988869 > > Fe1 3.518939424 6.080720000 0.000988869 > > Fe1 0.007610986 0.000000000 0.001020198 > > Fe1 0.007610986 4.053800000 0.001020198 > > Fe1 4.689502535 0.000000000 0.822644424 > > Fe1 4.689502535 4.053800000 0.822644424 > > Fe2 1.177991261 2.026921590 0.832755774 > > Fe2 1.177991261 6.080720000 0.832755774 > > Fe2 5.860544228 2.026921590 1.648750288 > > Fe2 5.860544228 6.080720000 1.648750288 > > ... > > ... > > ... > > K_POINTS automatic > > 4 4 1 1 1 1 > > > > > --------------------------------------------------------------------------- > > --------------------------- > > > > I never had problems using PP Fe.pz-nd-rrkjus.UPF but I was benchmarking > > several other NORMCONS and ULTRASOFT PP just for comparisons > > > > Here is highlights of the output file you might need for give me your > > opinion: > > > > > --------------------------------------------------------------------------- > > --------------------------- > > > > bravais-lattice index = 8 > > lattice parameter (alat) = 13.2686 a.u. > > unit-cell volume = 14955.8332 (a.u.)^3 > > number of atoms/cell = 48 > > number of atomic types = 2 > > number of electrons = 768.00 > > number of Kohn-Sham states= 800 > > kinetic-energy cutoff = 80.0000 Ry > > charge density cutoff = 640.0000 Ry > > convergence threshold = 1.0E-06 > > mixing beta = 0.5000 > > number of iterations used = 8 local-TF mixing > > Exchange-correlation = BLYP ( 1 3 1 3 0) > > EXX-fraction = 0.00 > > nstep = 50 > > ... > > ... > > ... > > Starting from uniform charge > > Starting wfc are 0 atomic + 800 random wfc > > > > total cpu time spent up to now is 127.1 secs > > > > Self-consistent Calculation > > > > iteration # 1 ecut= 80.00 Ry beta=0.50 > > Davidson diagonalization with overlap > > c_bands: 5 eigenvalues not converged > > c_bands: 5 eigenvalues not converged > > ethr = 1.00E-02, avg # of iterations = 60.0 > > > > negative rho (up, down): 0.622E+01 0.622E+01 > > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > %%%% Error in routine electrons (1): > > charge is wrong > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > %%%% > > > > stopping ... > > ------------------------------------------------------------ > > > > Thnak you in advance > > > > Vincenzo > > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > ResearcherID: F-6308-2012 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130701/bd94ee7c/attachment.html
