LAECHG ---> soft and augmentation electrons

Bader charge density analysis

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s.zarrini
Posts: 9
Joined: Tue Aug 19, 2014 5:24 pm

LAECHG ---> soft and augmentation electrons

Post by s.zarrini »

Dear all,

I was wondering if it is trivial showing up a series of below massage in the beginning of my "case.out" before entering to the main loop when the "LAECHG-flag" is turned on for bader analysis? My INCAR is coming in following as well, and NG(X,Y,Z)F grids are supported grids and are two times of grids in a converged usual SCF and optimization calculation.

Cheers,
Salman Zarrini

Massage
++++++++++++++++++++++++++++
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
augmentation electrons -0.320169368302461
soft electrons 0.000000000000000E+000
augmentation electrons -0.320169368302461
soft electrons 0.000000000000000E+000
augmentation electrons -0.320169368302461
soft electrons 0.000000000000000E+000
augmentation electrons -0.320169368302461
soft electrons 0.000000000000000E+000
total electrons -0.320169368302461
total electrons -0.320169368302461
total electrons -0.320169368302461
total electrons -0.320169368302461
++++++++++++++++++++++++++++

INCAR
++++++++++++++++++++++++++++
# general
SYSTEM =M/S-(2*2*1)
ISTART = 0
ICHARG = 2
ISMEAR = 1
SIGMA = 0.001
EDIFF = 1.0E-7
PREC = Accurate
LWAVE = .TRUE.
LCHARG = .TRUE.
LAECHG = .TRUE.
ENCUT = 450
ISYM = 0
IDIPOL = 3
# dynamic
IBRION = -1
NSW = 0
NELM = 999
ADDGRID = .TRUE.
ALGO = Normal
LREAL = Auto
NELMDL = -15
#mixng
AMIX = 0.1
BMIX = 0.001
#parallelization
LPLANE = .TRUE.
KPAR = 2
NPAR = 4
#FFT
NGXF = 256
NGYF = 288
NGZF = 560
++++++++++++++++++++++++++
graeme
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Re: LAECHG ---> soft and augmentation electrons

Post by graeme »

nothing looks unusual here
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