could someone please xplain to me what is the concept of having soft, augmentation and total electrons. I was assuming that augmenttaion electrons ate the ones associated with the core-potentials and the soft ones are the one which are actually calculated for in DFT. However, it seems that their sum doesnt give the total electrons in my calculations. (I am going with LAECHG=.TRUE.)
Here is the output at the end:
8 F= -.37244325E+03 E0= -.37244345E+03 d E =-.612313E-03 mag= 2.6225
curvature: -0.54 expect dE=-0.600E-03 dE for cont linesearch -0.878E-07
trial: gam= 0.55001 g(F)= 0.111E-02 g(S)= 0.000E+00 ort =-0.150E-04 (trialstep = 0.799E+00)
search vector abs. value= 0.151E-02
reached required accuracy - stopping structural energy minimisation
augmentation electrons 25.5616630269724
soft electrons 272.434991597948
augmentation electrons 25.5616630269724
soft electrons 272.434991597948
total electrons 297.996654624920
total electrons 297.996654624920
augmentation electrons 5.83916081383808
soft electrons 272.434991597948
augmentation electrons 5.83916081383808
soft electrons 272.434991597948
augmentation electrons 5.83916081383808
soft electrons 272.434991597948
augmentation electrons 5.83916081383808
total electrons 2.60314471908555
total electrons 2.60314471908555
augmentation electrons 5.83916081383808
soft electrons 272.434991597948
augmentation electrons 5.83916081383808
soft electrons 272.434991597948
augmentation electrons 5.83916081383808
soft electrons 272.434991597948
augmentation electrons 5.83916081383808
soft electrons 272.434991597948
soft electrons 272.434991597948
total electrons 2.60314471908555
total electrons 2.60314471908555
Could you please suggest whats wrong or what am I missing
soft and augmentation electrons
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askhetan
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soft and augmentation electrons
Last edited by askhetan on Wed Oct 31, 2012 3:46 pm, edited 1 time in total.
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support_vasp
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Re: soft and augmentation electrons
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