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 it
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 17:
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 from
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 pap
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 it
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 f
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 (Wu-C
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
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 i
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), a
ic CXZ
> 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
>
> Datum: 11. 3. 2014 15:23:25
> Předmět: [Wien] C1 space group
> "Dear wien2k use
linic CXZ
> 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
>
> Datum: 11. 3. 2014 15:23:25
> Předmět: [Wien] C1 space group
> "Dear wien2k user:
&g
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
Datum: 11. 3. 2014 15:23:25
Předmět: [Wien] C1 space group
"Dear wien2k user:
I have a problem in the space group selection. the 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 transfer the C1c1(9) into Bb(9)
and do the calculation. But the follo
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