Dear Prof. Peter,
Thanks for the updated version.
initialization and scf for TiC went perfectly on ubuntu16.04 Desktop with
ifort (2015 version) and cc.
However, I observed below things:
At the download page, the size of the tar file is mentioned 80MB while I
see 124M
another thing is:
The problem clearly says: nn not found.
Most likely, the installation (compilation) did NOT work properly.
Check for the presence of/home/anupriya/WIEN2k_17.1/nn
if it does not exist,
cd SRC_nn; cat compile.msgand check for errors.
Am 05.07.2018 um 08:36 schrieb Subhasis Panda:
This is due to the local rotation matrices, which rotates the frame
according to the directions of the highest symmetry operation.
You should see this in your struct file.
PS: with qtl can can change the the coordinate fram back to what you
had previously. But you have to put the correct
You can use scf1/2 only for the determination of "localized" (semicore
states).
For valence states, you have to plot the partial DOS (in Ry, not in eV)
and take the energy range from these plots.
Am 01.07.2018 um 06:01 schrieb BUSHRA SABIR:
Dear P.Blaha and wien2k users,
I am interested to
You did not specify the corresponding :RKM values, which lists the
actual matrix size in your calculations.
Two remarks: the quoted numbers are typical averages with "sensible
RMTs and close-packed structures.
I do not understand / believe the supercell sizes. What is a supercell
with 17
Dear wien2k users,
A new version, WIEN2k_18 is ready and can be downloaded by all
registered users.
It contains numerous updates, new features, bug fixes. The most
important changes are:
The list of Authors of WIEN2k has changed. In order to acknowledge their
support over many years, we
Dear All,
I did two calculations for bulk Fe with SOC for magnetization along 110
and 100. Then I plotted band characters (using lapw2 -band -qtl -up/dn).
I noticed that now different bands have different character, as if now
e.g. d(x2-y2) orbital is defined either along 110 and 100
Dear All,
I have installed Wien2k 17.1 version on a desktop PC having core i7 with
ubuntu
16.04 operating system, fortran compiler ifort, math libraries MKL. When I
was generating the structure of any material, RMT is not calculated
automatically. Again if I am giving RMT manually and during
- Forwarded Message - From: prasad jayasena
To: A. Mailing List for WIEN2k Users
Sent: Tuesday, July 3, 2018, 11:27:27 a.m.
CSTSubject: Error in supercell creation
Dear developers and users
I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic) for
I could finally make the XMCD option working again. Several small errors
were fixed in a preliminary way, because of a partial (incomplete) HELO
implementation. HELOs are still not supported for XMCD. Cells with more
than one atom should work now (I guess they never worked ??).
However, I
Dear developers and users
I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic) for
predicting the work function. However I ended up with an error. Can someone
suggest me a way to do it please.
Fatal Error occured:
Unknown lattice type: CYZ
Thank you
Thank you very much, it worked.
It is a B lattice and the Oxygen has a multiplicity of 48.
I ended up doing echo 0.4 > .pratt and set tolf=0.01 with -fc 0.001 but
since it was taking a large amount of time I stopped with forces below 0.1.
Best regards,
Rui Costa.
On 20 June 2018 at 06:11,
Dear developers and users
I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic).
However I ended up with an error. Can someone suggest me a way to do it please.
Fatal Error occured:
Unknown lattice type: CYZ
Thank you
Prasad
- Forwarded Message - From:
*Dear WIEN2k users,I'm attempting an berrypi Version 1.3.4 calculation with
the tutorial 2 *
*it is mentioned :*
1.5 Once the calculation is completed the result will be printed like this
---PHASES/2*PI IN [0 to 2]RANGE---
TOTAL PHASE/(2*PI): [0.991459032,
Dear P.Blaha and wien2k users,
I am interested to plot orbital charge density for Ru d states .so i need to
enter Emin and emax of d state from scf1 and scf2 files.
I am attaching both files, can anyone help me to understand these files.
Ru(scf1up)
ATOMIC
Dear All,
I have a working (I believe) version of the mixer that includes constraints
on atomic positions. It can therefore be used to find transition states,
and for other things (perhaps Berry phase and phonons). I suspect that it
may reduce the time to find a transition state by a factor of
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