Error In Routine Mix_rho

Error In Routine Mix_rho

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Jul 06, 2011  · from mix_rho : error # 1 negative dr2 The error is obviously from mix_rho.f90 routine in PW. You would most likely encounter it while doing a self.

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.

[Pw_forum] Error in routine mix_rho (1): negative dr2 – because the calculation of the error estimate with PAW was slightly different in 4.3.2. After the error estimate was improved, occasionally one finds that the error.

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May 7, 2013. [Pw_forum] Error in routine mix_rho (1): negative dr2. Dear colleagues, I am reporting an error that I have been experiencing with.

I’m trying to calculate the vc-relax the equilibrium structures of perovskite compounds like SrTiO3. I also worked through several tutorials how to do calculations with Quantum Espresso and in principle everything works. But when I do vc.

Routine (fp/mkpot.f) makes the potential and relevant matrix elements. The final forces give a measure of the error in the LDA predicting structure since site positions were taken from experiment. mixrho: sought 2 iter from file mixm; read 0.

routine PW/src/tabd.f90, defining respectively the angular momentum and the. potential), ”mix rho” (charge density mixing) should take a small fraction of the time. pw.x stops with error while reading data There is an error in the input data,

error in routine mix_rho (1): negative dr2 Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] Dear colleagues, I am reporting an error that I have been.

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Oct 10, 2012  · Error in routine mix_rho (1): negative dr2 %%%%% I’ve tried to mix every (reasonable) value of mixing_beta with the available choices of mixing_mode, but I.

because the calculation of the error estimate with PAW was slightly different in 4.3.2. After the error estimate was improved, occasionally one finds that the error.

Developer’s Manual for – In that case, you can just send a patch or the modified routine(s) to an expert developer who will review. Bug reports should include enough information to be reproduced: the error message alone is seldom a sufficient piece of information.

Error in routine mix_rho (1): negative dr2 %%%%% I've tried to mix every (reasonable) value of mixing_beta with the available choices of mixing_mode, but I obtain.

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