<div dir="ltr">Dear,<div><br></div><div style>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</div><div style>Here is part of my input file</div>
<div style><br></div><div style>---------------------------------------------------------------------------------------------------------------</div><div style><div> /</div><div> &system</div><div> ibrav= 8, C=38.9305, A=7.02146, B=8.10768, cosAB=0.0, cosAC=0.0, cosBC=0.0,</div>
<div> nat= 48, ntyp= 2,</div><div> ecutwfc = 80.0, ecutrho = 640.0,</div><div> occupations='smearing', smearing='mv', degauss=0.04,</div><div> nbnd = 800,</div><div> nspin=2,</div><div> starting_magnetization(1)= 0.6</div>
<div> starting_magnetization(2)= -0.6</div><div> /</div><div> &electrons</div><div> startingwfc='atomic'</div><div> mixing_beta = 0.5</div><div> mixing_mode='local-TF'</div><div> /</div><div>
&IONS</div><div> /</div><div>ATOMIC_SPECIES</div><div> Fe1 1. Fe.blyp-sp-hgh.UPF</div><div> Fe2 1. Fe.blyp-sp-hgh.UPF</div><div>ATOMIC_POSITIONS angstrom</div><div>Fe1 3.518939424 2.026921590 0.000988869</div>
<div>Fe1 3.518939424 6.080720000 0.000988869</div><div>Fe1 0.007610986 0.000000000 0.001020198</div><div>Fe1 0.007610986 4.053800000 0.001020198</div><div>Fe1 4.689502535 0.000000000 0.822644424</div>
<div>Fe1 4.689502535 4.053800000 0.822644424</div><div>Fe2 1.177991261 2.026921590 0.832755774</div><div>Fe2 1.177991261 6.080720000 0.832755774</div><div>Fe2 5.860544228 2.026921590 1.648750288</div>
<div>Fe2 5.860544228 6.080720000 1.648750288</div><div>...</div><div>...</div><div>...</div><div style><div>K_POINTS automatic</div><div>4 4 1 1 1 1</div><div><br></div><div>------------------------------------------------------------------------------------------------------</div>
<div><br></div><div style>I never had problems using PP Fe.pz-nd-rrkjus.UPF but I was benchmarking several other NORMCONS and ULTRASOFT PP just for comparisons</div><div style><br></div><div style>Here is highlights of the output file you might need for give me your opinion:</div>
<div style><br></div><div style>------------------------------------------------------------------------------------------------------</div><div style><br></div><div style> bravais-lattice index = 8</div>
<div> lattice parameter (alat) = 13.2686 a.u.</div><div> unit-cell volume = 14955.8332 (a.u.)^3</div><div> number of atoms/cell = 48</div><div> number of atomic types = 2</div>
<div> number of electrons = 768.00</div><div> number of Kohn-Sham states= 800</div><div> kinetic-energy cutoff = 80.0000 Ry</div><div> charge density cutoff = 640.0000 Ry</div>
<div> convergence threshold = 1.0E-06</div><div> mixing beta = 0.5000</div><div> number of iterations used = 8 local-TF mixing</div><div> Exchange-correlation = BLYP ( 1 3 1 3 0)</div>
<div> EXX-fraction = 0.00</div><div> nstep = 50</div><div>...</div><div>...<br>...</div><div><div> Starting from uniform charge</div><div> Starting wfc are 0 atomic + 800 random wfc</div>
<div><br></div><div> total cpu time spent up to now is 127.1 secs</div><div><br></div><div> Self-consistent Calculation</div><div><br></div><div> iteration # 1 ecut= 80.00 Ry beta=0.50</div><div>
Davidson diagonalization with overlap</div><div> c_bands: 5 eigenvalues not converged</div><div> c_bands: 5 eigenvalues not converged</div><div> ethr = 1.00E-02, avg # of iterations = 60.0</div><div><br>
</div><div> negative rho (up, down): 0.622E+01 0.622E+01</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine electrons (1):</div><div>
charge is wrong</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div></div><div>------------------------------------------------------------</div>
<div><br></div><div style>Thnak you in advance</div><div style><br></div><div style>Vincenzo</div></div></div></div>