[QE-users] GHz calculation with QE

2020-12-18 Thread Mahdi Faghihnasiri 
Dear all,

Is it possible to calculate the real and imaginary part of the dielectric
function in the GHz region with DFT?
Can these calculations be done with QE code? Or does it require a special
or complimentary approximation and method?

Best regards,
Mahdi
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[Pw_forum] Bader Analysis - Critic2

2017-12-02 Thread 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 VolumePop
LapCharge
  111  Ba   56  --   1.37246087E+02  6.70321481E+01
7.09104580E-02  6.70321481E+01
  222  Mo   42  --   6.97318032E+01  4.13474024E+01
2.91573989E+00  4.13474024E+01
  333  O8   --   7.70440931E+01  9.21734416E+00
-9.95550129E-01  9.21734416E+00
  443  O8   --   7.70440931E+01  9.21734416E+00
-9.95550129E-01  9.21734416E+00
  553  O8   --   7.70440931E+01  9.21734416E+00
-9.95550128E-01  9.21734416E+00

  Sum4.38110170E+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 VolumePop
Lap Charge
  111  Ba   56  --   1.37215953E+02  5.97476664E+01
2.80099625E-02  5.97476664E+01
  222  Mo   42  --   6.97266839E+01  4.04985130E+01
1.20777162E+00  4.04985130E+01
  333  O8   --   7.70558444E+01  9.21662377E+00
-4.11927139E-01  9.21662377E+00
  443  O8   --   7.70558444E+01  9.21662377E+00
-4.11927139E-01  9.21662377E+00
  553  O8   --   7.70558444E+01  9.21662377E+00
-4.11927139E-01  9.21662377E+00

  Sum4.38110170E+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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[Pw_forum] How to set up the orientation of electrons in valence orbitals

2017-06-13 Thread Mahdi Faghihnasiri 
Dear all,

I have a question about the orientation of electron in outer orbitals. how
can we set up the orientation of electrons in valence orbitals in Quantum
ESPRESSO?
any advice and suggestions will be greatly appreciated.


*Mahdi FaghihNasiri*
Department of Physics
Shahrood University of Technology
Shahrood, Iran
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[Pw_forum] Kind of Stress tensor

2017-02-17 Thread Mahdi Faghihnasiri 
Dear all,

I know If I set tstress=.true. the stress tensor will be computed and
printed. but What's the kind of the Stress Tensor QE dose print? for
example Cauchy,
 true, Kirchhoff, PK2, ...
I am trying to calculate second Piola–Kirchhoff (PK2) stresses with
QE. Any suggestions or comments are appreciated.

Sincerely
Mahdi

*Mahdi FaghihNasiri*
Department of Physics
Shahrood University of Technology
Shahrood, Iran
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[Pw_forum] Kind of Stress tensor

2016-09-06 Thread Mahdi Faghihnasiri 
Dear all,

I know If I set tstress=.true. the stress tensor will be computed and
printed. but What's the name of this Stress Tensor? for example Cauchy,
Kirchhoff, ...
I am trying to calculate second Piola–Kirchhoff (PK2) stresses with QE. Any
suggestions or comments are appreciated.

Sincerely
Mahdi


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