[Pw_forum] Bader Analysis - Critic2

[Mahdi Faghihnasiri]

Dear all,

I am trying to calculate the atomic charge of BaMoO3 with Bader analysis. I
am using Quantum ESPRESSO for post-processing and Critic2 for Bader
analyses. the exchange-correlation function is PBEsol and the type of
pseudopotentials are PAW. so I used the plot_num=21 for pp.x calculation.
I have read rest of the Pw_forum for bader analysis but this statement has
a lot of ambiguity. as I found out, for Bader analysis I have to use denser
FFT (but how much?). for this purpose I have tried different nr1, nr2, nr3:

====================================
SCF.in:
nr1=600, nr2=600, nr3=600

SCF.out:
     Dense  grid:   307531 G-vectors     FFT dimensions: ( 600, 600, 600)
     Smooth grid:    59085 G-vectors     FFT dimensions: ( 576, 576, 576)

Critic2 Out:
* Critical point list, final report (non-equivalent cps)
  Topological class (n|b|r|c): 3(5) 3(42) 0(0) 2(11)
  Morse sum: -48

* Integrated atomic properties
# Integrable properties 1 to 4
# Id   cp   ncp   Name  Z   mult     Volume            Pop
Lap            Charge
  1    1    1      Ba   56  --   1.37246087E+02  6.70321481E+01
7.09104580E-02  6.70321481E+01
  2    2    2      Mo   42  --   6.97318032E+01  4.13474024E+01
2.91573989E+00  4.13474024E+01
  3    3    3      O    8   --   7.70440931E+01  9.21734416E+00
-9.95550129E-01  9.21734416E+00
  4    4    3      O    8   --   7.70440931E+01  9.21734416E+00
-9.95550129E-01  9.21734416E+00
  5    5    3      O    8   --   7.70440931E+01  9.21734416E+00
-9.95550128E-01  9.21734416E+00
------------------------------------------------------------------------------------------------
  Sum                            4.38110170E+02  1.36031583E+02
-4.21448737E-08  1.36031583E+02
====================================


====================================
SCF.in:
nr1=800, nr2=800, nr3=800

SCF.out:
     Dense  grid:   429697 G-vectors     FFT dimensions: ( 800, 800, 800)
     Smooth grid:   108767 G-vectors     FFT dimensions: ( 750, 750, 750)

Critic2 Out:
* Critical point list, final report (non-equivalent cps)
  Topological class (n|b|r|c): 3(5) 0(0) 3(60) 3(17)
  Morse sum: 48


* Integrated atomic properties
# Integrable properties 1 to 4
# Id   cp   ncp   Name  Z   mult     Volume            Pop
Lap             Charge
  1    1    1      Ba   56  --   1.37215953E+02  5.97476664E+01
2.80099625E-02  5.97476664E+01
  2    2    2      Mo   42  --   6.97266839E+01  4.04985130E+01
1.20777162E+00  4.04985130E+01
  3    3    3      O    8   --   7.70558444E+01  9.21662377E+00
-4.11927139E-01  9.21662377E+00
  4    4    3      O    8   --   7.70558444E+01  9.21662377E+00
-4.11927139E-01  9.21662377E+00
  5    5    3      O    8   --   7.70558444E+01  9.21662377E+00
-4.11927139E-01  9.21662377E+00
------------------------------------------------------------------------------------------------
  Sum                            4.38110170E+02  1.27896051E+02
1.70404130E-07  1.27896051E+02
====================================



as you can see, for different "nr" I found out different atomic charge.
even with a Dense grid around 429697 G-vectors, the charge does not get
converged (Ba = 59.7).




Please if somebody has a clue about this let me know.




*Mahdi FaghihNasiri*
Department of Physics
Shahrood University of Technology
Shahrood, Iran
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