Dear Prof. Blaha, Prof. Abo and Wien users
We have upgraded WIEN2K with 18.2 version on my i5 laptop with 4 cores,
using intel parallel studio for I Fort and icc. After installation of
WIEN2K and XCrysden, it works well, except that it gives an error message
while viewing structure or charge
Dear Mr. Gavin Abo &
Mr. Peram sreenivasa reddy
Thank you for your suggestions, which were quite helpful in solving the
problem..
I would like to bring to your kind notice that the problem of linking fftw3
library was solved after adding following command in ./bashrc.
Dear Prof. Blaha
This is to bring to your notice that we are trying to set up a cluster with
five i5 desktops ( one server and 4 nodes) on ROCKS, so that meaningful
computations for bigger cells/ molecules could be taken up on WIEN2K. All
these systems are qudra-core machines. Hard disk on server
Dear Professor Blaha
Trust you are fine.
We are trying electronic structure of Sb2Te3 by using WEIN2K13. We used
a=4.264, b=4.264 , c=30.458 A. Space group 166_R-3m and atomic positions
for Sb to be (0,0,0.398); Te1 (0,0,0) and for Te2 (0,0,0.787). While
working on 'view structure' with
Dear Prof. Blaha $ Other Experts
We are trying to install WIEN2k13.1 rather than upgrading earlier
version WIEN2k10.1, but we are facing some problems. Need your help and
guidance to do it successfully. The details of hardware and software are as
follows:
1) We are using INTEL dual core
Dear Prof. Marks
Thank you for your prompt reply. The required
details for installation of WIEN 2K12.1 adopted by us are as given here
under:
System: Laptop LENOVO with INTEL chip, 4Gb ram and 230 Gb hard disk
Plate form: Ubuntu
Compilers: gfortran and gcc
V option chosen:
Dear Prof. Blaha
I am facing two problems:
1) I have installed WIEN 2K12 on INTEL-LENOVO laptop using ubantu as
OPerating software by using input as prescribed in the user guide. No error
was observed during installation. However on using it for TiC problem it
works fine for struct gen, view
an isolated layer. Wien2k and
most (not all) DFT codes are periodic in 3D. Perhaps c=8 Angstroms is OK..
On Tue, Jan 22, 2013 at 8:35 AM, Krisna Swaroop Sharma
sharma.krishnaswaroop at gmail.com wrote:
Dear Peter Blaha and WIEN users
I was trying to solve the problem of electronic structure
Dear Peter Blaha and WIEN users
I was trying to solve the problem of electronic structure of 'Graphene'
using WIEN 2K. For this purpose I provide a=b=1.42A, c=0, angles alpha=90,
beta=90, gamma=120 and space group 191 (P6mmm), so as to obtain StructGen
for graphine, but the software does not
90.00 90.00
I suppose, you specified units in Bohr, then switched to Angstroms, but
didn't changed a, b, and c.
Please recreate your calculation from the scratch and pay spesial attention
to what is said in the user guide.
Best Regards,
- Maxim
26.10.2010 18:15, Krisna Swaroop Sharma
Thanks Prof. Blaha for the reply.
With warmest regards.
K. S. Sharma
--
On Thu, Oct 28, 2010 at 9:50 PM, Stefaan Cottenier
Stefaan.Cottenier at ugent.be wrote:
However
Dear Wien Users
We are using Wien2k10.1 version of the Wien software. We have tried to run
TiC and NaCl problems. In case of TiC we noticed that we are able generate
TiC.struct and Initialize calc successfully. but when we run SCF cycle some
times (only one time so far) it converges and we
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