Hi,
I will try that. Can you give me the cell parameter a you used?
Thanks
gilles
Le 05/02/2014 02:12, Robert Laskowski a écrit :
Hi,
For CsF case, if you use defaul
Dear Peter Bala and other wien2k users
I am running SCF calculations for Se (structure is attached) with WCGGA and
LSDA using Wien2k 12 version. With WCGGA, an error LOPW (plan waves
exhausted) appear and I try to solve it as suggested in M. list (like
increasing Rkmax,switching to broading method
Check your z coordinate. At the very least, you will need more decimal
places to accurately describe the special position if it is an irrational
fraction (1./6.), but I suspect you also mixed up the crystallographic data
between two published structures in different spacegroups. If you want P31 2
Le Mercredi 29 janvier 2014 13h39, zahia ayat a écrit :
Dear wien2k developers and users
I am interested in studying a compound GdH2,25.
I use an open core treatement
I change the energy parameter of the f-electrons in GdH22,5.in1 file to
something like -1.0 Ry to avoid to be found th
The "f" density is not simply the 4f valence electrons, it includes be
the higher-order harmonics of other states. Remember that Wien2k is
not an orbital-based code, and does not "tell" electrons which states
to occupy. Look in case.outputc(up/dn) for lines following
Number of Points for nucleus
As Martin Kroeker said, you have a positional error and "x patchsymm"
thinks that your z-position should be 0.8333 (i.e. 5/6). I
strongly suggest that most beginners check their structures using this
utility as it frequently finds small errors.
This may or may not solve the problem. If it does
I use an open core treatement
I guess you know that "open core" treatment of 4f states is a crude
approximtion and usually LDA+U is "better".
I change the energy parameter of the f-electrons in GdH22,5.in1 file to
something like -1.0 Ry to avoid to be found the 4f-states by the lapw1,
see th
On 05.02.2014 14:29, Muhammad Sajjad wrote:
I am running SCF calculations for Se (structure is attached) with WCGGA
and LSDA using Wien2k 12 version. With WCGGA, an error LOPW (plan waves
exhausted) appear...
Then I used LSDA and tis time the error arises in LAPW 1 and its
It is rather strange
You are right, there seems to be a nn bug. This may explain everything
including the LOPW exhausted error.
On Wed, Feb 5, 2014 at 8:48 AM, Lyudmila Dobysheva wrote:
> On 05.02.2014 14:29, Muhammad Sajjad wrote:
>> I am running SCF calculations for Se (structure is attached) with WCGGA
>> and LSDA
The Te (prototype Se,hP3,152) structure has the Pearsonsymbol hP3 but the
structure file contains 6 atoms,
the Wyckoff position is 3a and that has a multiplicity of 3 and not of 6.
I guess the z-parameter or anything else is wrong with the structure
that is most probably not a bug in the program
There is a bug in SRC_nn, somehow associated with the subroutine ORD2
(probably an array that goes out of bounds). I will send a patch to
Peter for him to check.
On Wed, Feb 5, 2014 at 10:48 AM, Fecher, Gerhard wrote:
> The Te (prototype Se,hP3,152) structure has the Pearsonsymbol hP3 but the
>
Correction, I thought I found the bug but was wrong.
On Wed, Feb 5, 2014 at 11:24 AM, Laurence Marks
wrote:
> There is a bug in SRC_nn, somehow associated with the subroutine ORD2
> (probably an array that goes out of bounds). I will send a patch to
> Peter for him to check.
>
> On Wed, Feb 5, 20
Line 303 of nn.f can be changed to
IF((DIST.LT..001).and.(K.eq.index)) GO TO 110
Note: this will now trap many cases with inappropriate precision with
1/3, 5/6 or similar.
On Wed, Feb 5, 2014 at 12:06 PM, Laurence Marks
wrote:
> Correction, I thought I found the bug but was wrong.
>
> On
Nevertheless, the structure is wrong as was already mentioned by Martin,
the correct one is attached.
The cif file is from the Pearson database and contains standardized
crystallographic data and a reference on the origin.
Maybe space group 152 was mixed with its enantiomorphous pair that is 154
Dear all,
I am trying to run a mBJ calculation. I have done the initialization
steps, then I am submitting the SCF calcultion. After 2 cycles the job
stops when starting the lcore program. The dayfile file reads:
error: command wien2k_13/lcore lcore.def failed
The lcore.error file is empt
Dear Wien2k Users
Thank you so much for your helping suggestions. There was a problem with
structure. One of my friends make the structure and right now I found that
structure is same as attached by Gerhard. Again many thanks.
True Regards
M.Sajjad
On Thu, Feb 6, 2014 at 12:05 AM, Fecher, Gerhar
On 06.02.2014 03:25, pascal boulet wrote:
After 2 cycles the job
stops when starting the lcore program. The dayfile file reads:
error: command wien2k_13/lcore lcore.def failed
The lcore.error file is empty.
Is there an lcore.def file? What it contains?
Make again:
run_lapw -p -ec 0.0001 -cc
Dear Wien2K Users,
I want to run the sm-element in hexagonal symmetry. Sm-element is a
rhombohedral structure with 166(R-3m space group) and a=8.966A and alpha=23.13
and the atomic position are (0 0 0) (2/9 2/9 2/9) (7/9 7/9 7/9).
I know, In WIEN2K, when we want to run rhombohedral structure, we
Please use Bilbao crystallographic server suite of programs for transforming
your structure to hexagonal setting.
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of negin kamali
Sent: Thursday, February 06, 2014 11:50 AM
To: wien@zeus.th
but i could not determine the positions in hexagonal axes
You don't need to. wien2k uses the somewhat illogical convention that
the lattice parameters should be the hexagonal ones, while the atomic
positions must be the rhombohedral ones.
For converting the lattice parameters, you can use
Dear Prof. Stefaan Cottenier
I want to make a struct file for a rhombohedral compound but with hexagonal
symmetry. How can i do that?
the positions in rhomboherdral are (0 0 0) (2/9 2/9 2/9) (7/9 7/9 7/9) with
166-R3m
the equivalent positions by using rhom2hex are (0 0 0) (0 0 0.22) (0 0 0.77)
w
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