Thanks a lot sir ...
On Wed, May 25, 2016 at 4:50 PM, Yedu Kondalu <nykond...@gmail.com> wrote:
> Dear sir,
>
> Thank you for your suggestions. Shall we proceed by ignoring this
> warning for TB-mBJ calculation followed by BS, DOS and optical properties ?
>
> Regards
&
Dear sir,
Thank you for your suggestions. Shall we proceed by ignoring this warning
for TB-mBJ calculation followed by BS, DOS and optical properties ?
Regards
N. Yedukondalu
ACRHEM, UOH, India
On Wed, May 25, 2016 at 11:20 AM, Yedu Kondalu <nykond...@gmail.com> wrote:
> Dear Prof.
experimental structure file is attached for your kind reference.
Please find the attachment.
Kindly help us in resolving the above issue.
Thanking you sir,
Regards
N. Yedukondalu,
ACRHEM, UOH, India
On Tue, May 24, 2016 at 5:12 PM, Yedu Kondalu <nykond...@gmail.com> wrote:
> Dear sir,
>
&
..
..
Best regards
N. Yedukondalu
ACRHEM, University of Hyderabad.
Hyderabad, India.
On Tue, May 24, 2016 at 3:48 PM, Yedu Kondalu <nykond...@gmail.com> wrote:
Dear Prof. P. Blaha and wien2k users,
We are doing electronic structure calculations for MX2 type compound. As
a first step we performed the scf calculation and it is completed
successfully without any warning in the total energy. As a next step, we
did TB-mBJ calculation to get reliable band
Dear users and experts,
In order to calculate the optical properties (such as dielectric
function, refractive index, absorption etc.) for a triclinic crystal system
along the possible crystallographic directions, what are all the choices I
should specify or include in the following case.inop
Dear Prof. Peter Blaha and Wien users,
In order to calculate optical properties of a material by including
spin-orbit coupling, I used the following steps.
x kgen
x lapw1
x lapwso
x lapw2 -fermi -so
x optic -so
x joint
x kram
After completion of x optic -so
Dear users and experts,
We are doing electronic structure calculations using Wien2k. In order to
get reliable energy bands for semiconductors/insulators, we are using
TB-mBJ functional. To perform TB-mBJ calculations first one has to do scf
with standard LDA/GGA functional and then to continue
Dear Prof. Peter Blaha,
Thank you very much for your suggestion and the problem is resolved.
Thanking you sir,
Regards
Yedukondalu
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Dear Prof. Peter Blaha,
I want to do a DOS calculation for a compound, First I ran SCF
calculation using 4 x 8 (= 32 processors) in my HPC and then I tried to
calculate DOS with same configuration 4 x 8 = 32 processors with a command
x lapw2 -qtl -p in the script file. But the job terminates
Dear experts and users,
I am running a DOS calculation after SCF using 4 x 8 (= 32 processors)
in my HPC. While running the job with same 4 x 8 = 32 processors with a
command x lapw2 -qtl -p in the script file. It ends with an error in Lapw2.
The error is the following
Error in LAPW2
Dear all,
I am working on La based compounds. I want to investigate the properties of
these compounds with and without inclusion of f-states for La atom.
I made the the following changes in the case.inst file to include f-states
for La-atom.
La
Xe *3*
*4, 3,0.0 N
4, 3,0.0 N *
5, 2,1.0 N
5,
Dear all,
I found the following lines from forum
15: EV93-GGA for exchange and PW91-GGA for correlation
25: EV93-GGA for exchange and LDA for correlation
I have following questions regarding EV-GGA.
In order to perform 15: EV93-GGA calculation, first I need to run scf
calculation with PW91-GGA
Dear Prof. F. Tran,
Thankyou very much for your quick reply, Initialise the calculation
(init_lapw) with any other exchange-correlation (xc) functional,
replace the xc functional by 15, then start running the calculation.
(If I am understand correctly).
Thanking you sir,
Regards
Yedukondalu
Dear Prof. P. Blaha and users,
Thank you very much for your reply.
The job failed in the 1st iteration itself. However, LAPW0 and LAPW1 ENDS
successfully for the 1st iteration. But the eigen values corresponds to
LAPW1 are not printed in case.scf1 using 12.1. But, When I stopped the
Dear Prof. Blaha,
I have checked case.scf1 and case.output1 and observed that no eigen
values printed in case.scf1 after LAPW1 END and WARPING = NaN instead of a
finite value in case.output1, which leads to fail the job without
performing LAPW2 step in the first iteration. How to rectify this
Dear Prof. Blaha,
Thank you vey much your suggestions. We have used FFTW3 for fftwpack
library and the problem for NANs for the WARPING are solved. The
calculations are running fine.
Thanking you sir.
Regards
Yedukondalu
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Dear Prof. Stefaan Cottenier,*
*Thank you vey much for checking my input files. We have used FFTW3
for fftwpack library and the problem for NANs for the WARPING are solved. I
checked for TiC also all the calculations are running fine.
Thanking you sir.
Regards
Yedukondalu
Dear users and experts,
So far, we are doing calculations using WIEN2k 11.1 version and we
updated to the latest version of WIEN2k 12.1. Using 12.1 version, the
calculations are not terminated in the 1st iteration (we checked for few
compounds) by giving the following error. While the same
Dear all,
So far, we are dealing with bulk material (crystalline solids)
properties such as electronic structure and optical properties using
wien2k.
Now, we are trying to calculate same properties for thin films. As a
first step, we need to generate case.struct for the thin film.
For this, we
Dear all,
We are running Wien2k11 version in complete parallel and presently trying
to install Wien2k-12.1 in parallel. While installing, we have error in
SRC_lapw0. i.e.
* fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_':**
fft_modules.F:(.text+0x37): undefined reference
Dear all,
We are trying to calculate the band gaps with hybrid functionals (PBE0
and YS-PBE0) implemented in Wien2k-12.1. For learing these calculations,
we started with Si using indxc=13 in Si.in0, indxc=52 in Si.in0 grr and
alpha=0.25. We performed the calculations by following the
Dear Wien2k users,
we are using wien2k_11 version, in which the monoclinic space
group 12 has only one space group i.e B2/m, but our crystal structure
belongs to C2/m (12) space group, which is not available in this version of
Wien2k.
How to include the space group which we need ??
Dear Wien2k users and experts,
We run the scf calculation for simple azide using Wien2k_11
version. It stops with the following error after one iteration. we changed
the energy range (Emin/Emax) in case.in1, still it remains same. can some
one help me to rectify this proplem.
hup:
Dear Wien2k experts and users,
I am running wien version 11. Iam new to wien2k, I want to treat both d
and f electrons of X atom. I have some questions in this regard.
*1*. How can I modify the case.inorb file to include d anf f - states ??
*2*. If the cell contains more than one formula
Dear all,
This is N. Yedukondalu from uni. of Hyd. I have problem with doing scf
calculation of tetragonal system. I got the following error in
case.lapw1.error file.
Can u please help me to get rid off the problem
*Error in LAPW1
'SELECT' - no energy limits found for L=
Dear all ..
This is Yedukondalu
I tried to run TB-MBJ code for insulators to get band gap more accurately.
But Iam getting the following error, Can u pls correct me ?
hup: Command not found.
Invalid null command.
STOP LAPW0 END
Invalid null command.
At line 1653 of file lapw0.F (unit = 11,
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