Dear Exciting developers!
I want to plot the 1D/2D function of |Psi_{ik}|^2 and I get some strange results.
Please, have a look:
(1D) http://www.imagebam.com/image/84e46b7238615
(2D) http://www.imagebam.com/image/49bbb27238617
This is definitely not a "smooth" wave-function. Now I'm trying to find the source of error, but I'll appreciate
your help or advise.
Best regards,
Anton.
--- exciting.in ----
tasks
61
62
nempty
10
autormt
.true.
avec
0.000000000 6.602743505 0.000000000
7.386791187 0.000000000 0.000000000
3.693395594 3.301371753 11.99132804
Christof:
to my oppinion negative density (of the order of 1d-7) of Kohn-Sham orbitals is a numerical issue related to the backward and forward spherical harmonic transformations.
Anton.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
it looks like the WF square jump happens at the radius inside which the smaller angular momentum is used for density and potential (lmaxinr). You might try to increase this parameter from default 2 to say 4.
With best regards,
Alexib.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Dear Exciting developers!
I want to plot the 1D/2D function of |Psi_{ik}|^2 and I get some strange results.
Please, have a look:
(1D) http://www.imagebam.com/image/84e46b7238615
(2D) http://www.imagebam.com/image/49bbb27238617
This is definitely not a "smooth" wave-function. Now I'm trying to find the source of error, but I'll appreciate
your help or advise.
Best regards,
Anton.
--- exciting.in ----
tasks
61
62
nempty
10
autormt
.true.
avec
0.000000000 6.602743505 0.000000000
7.386791187 0.000000000 0.000000000
3.693395594 3.301371753 11.99132804
atoms
3 : nspecies
'Sr.in' : spfname
2 : natoms; atposl, bfcmt below
0.64804100 0.64804100 0.70391800 0.00000000 0.00000000 0.00000000
0.35195900 0.35195900 0.29608200 0.00000000 0.00000000 0.00000000
'Cu.in' : spfname
1 : natoms; atposl, bfcmt below
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
'O.in' : spfname
3 : natoms; atposl, bfcmt below
0.84554890 0.84554890 0.30890220 0.00000000 0.00000000 0.00000000
0.15445110 0.15445110 0.69109780 0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000
plot2d
0.00000000 0.00000000 0.00000000
0.1544511000 0.1544511000 -0.3089022000
0.00000000 0.50000000 0.00000000
200 200
plot1d
2
500
0 0 0
0.00000000 0.50000000 0.00000000
kstlist
1 20
ngridk
4 4 4
Another fancy picture for LDA+U calc:
http://www.imagebam.com/image/730ab37276062
In some r-points inside the MT the plot of |Psi|^2 is negative! The small circle inside the copper MT is puzzlig.
--- exciting.in ---
tasks
62
avec
0.15400277 -0.50000000 -0.13765665
0.15400277 0.50000000 -0.13765665
0.00000000 0.00000000 0.55062659
scale
23.982656
autormt
.true.
spinpol
.true.
nempty
20
beta0
0.05
ngridk
2 2 2
kstlist
1 56
plot2d
0.5 -0.5 0.0
1.5 -1.5 0.0
4.5 3.5 2.0
600 600
atoms
3
'Sr.in'
4
-0.648041 0.648041 0. 0 0 0
0.648041 -0.648041 0. 0 0 0
0.351959 0.648041 0.5 0 0 0
-0.351959 -0.648041 -0.5 0 0 0
'Cu.in'
2
0. 0. 0. 0 0 0.1
0. 1. 0.5 0 0 -0.1
'O.in'
6
-0.845549 0.845549 0. 0 0 0
0.845549 -0.845549 0. 0 0 0
0.154451 0.845549 0.5 0 0 0
-0.154451 -0.845549 -0.5 0 0 0
0.5 0.5 0.25 0 0 0
-0.5 -0.5 -0.25 0 0 0
lda+u
1
2 2 0.165 0.0
lmaxapw
7
lmaxvr
7
epspot
0.001
Hello everybody.
Was there any solution to the negative density ?
Best Regards
Christof
Christof:
to my oppinion negative density (of the order of 1d-7) of Kohn-Sham orbitals is a numerical issue related to the backward and forward spherical harmonic transformations.
Anton.
Dear Colleagues,
it looks like the WF square jump happens at the radius inside which the smaller angular momentum is used for density and potential (lmaxinr). You might try to increase this parameter from default 2 to say 4.
With best regards,
Alexib.