As I told you before, the core-leakage is just a warning, because the
core-superposition will take care of this (if it happens for low-E
states due to very small spheres (as in this phosphate).
I suggest you use either -8 or -10.
You can compare calculations for either setting
Am 14.03.2014
Dear Peter :
Thank you very much for your email. I have tried the value of
-10. But in the first cycle of calculation, the calculation
stop due to error in lawp2. I set R-MT*K-MAX =7. How big do
you think I should set this value? if
Dear Wien2k user:
When I set the Ry value from -6 to -13.5 in the wien2k
calculation of Ga(PO3)3, there is always CORE electrons leak out
of MT-sphere. The .in1_st file is below. And the structure file
is enclosed. since in the space group of wien2k, there is no C1c1(9), I
select Bb(9),
I hope that after
x cif2struct
you run
setrmt case; copied the new struct file and
x sgroup
accepting the proposed C-centered monoclinic structure.
instgen
Then try: x lstart
when you specify -13.5 Ry it does not continue, but repeats the
question again, because lstart thinks this
Dear Peter Blaha:
Thank you very much for your email! What I have done is first xnn,
x sgroup, select yes to accept the proposed C-centered monoclinic
structure; and then x symmetry, copy struct_st, and finally x
lstart .
When I set default
An alternative approach (not well documented in UG, perhaps not
documented at all) with lstart is to use a number between 0.97 and 1.0
rather than an energy, e.g.
x lstart
SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA
Hi Laurence Marks:
Thanks for your suggestions. Yes, when the Ry is set to be 1.0,
there is no electrons leak out of MT-sphere. all the electron are
in the core. but the calculation stop in the LAWP1. The error
information, the .in1 file, and scf1
Thank you very much for your email! What I have done is first xnn,
x sgroup, select yes to accept the proposed C-centered monoclinic
structure; and then x symmetry, copy struct_st, and finally x
lstart .
When I set default -6, yes
What are your sphere sizes.
I got from my setrmt (and your cif): Ga(1.9), P(1.31) and O(1.45).
I have not checked if the distances are ok. P-O distances can be pretty
small, but in any case you should compare the distances listet in
case.outputnn with distances in the ICSD (or in published
Dear Peter Blaha:
My setrmt is Ga(1.86), P(1.28) and O(1.42).
the distance is consistent with that in ICSD.
since in the wien2k there is no C1c1 space group, I exchanged all the
parameters tween b and c. And press yes in the x sgroup to take the C1c1 space
group. By take any vale
for WIEN2k users
wien@zeus.theochem.tuwien.ac.at
Datum: 11. 3. 2014 15:23:25
P#345;edm#283;t: [Wien] C1 space group
Dear wien2k user:
I have a problem in the space group selection. the space group in
my crystalline file is C1c1(9). However in the wien2k space group
there is no such director. So I
structure in the setting of unique axis c (it means gamma different from 90
degrees).
With best regards
Tomas
Komu: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Datum: 11. 3. 2014 15:23:25
Předmět: [Wien] C1 space group
Dear wien2k user:
I have a problem in the space group
list for WIEN2k users
wien@zeus.theochem.tuwien.ac.at
Datum: 11. 3. 2014 15:23:25
P#345;edm#283;t: [Wien] C1 space group
Dear wien2k user:
I have a problem in the space group selection. the space group in
my crystalline file is C1c1(9). However in the wien2k space group
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