Dear Prof.Blaha and users
I have found out that the number of occupied band can be find in case.scf2.
while I would like to find out orbital occupancy of each atom in the structure
at the end of SCF. For instance, Cu is 3d9 4s0 or 3d7 4s2.
I'm using Wien2k_13.1 but I couldn't find such an
of the
large unit cell used for the vacuum. At the end of the files case.outputhf_*
the timing is shown and the values for FFT 3 and FFT 4 should be
much larger than the others.
On Wed, 13 Nov 2013, ali ghafari wrote:
both structures have 3 atoms. Furthermore, I have selected the same values
in case.inhf
Dear Prof. Blaha and Users
for calculations of optic properties (page 157 of UG), in the metalic system we
should put TETRA = 101.
As you know GGA functional fails to find a gap for correlated electron systems
and it predics a metallic behavior.
My question is, should we put TETRA = 101 for
Dear Prof. Blaha and Users
I have seen at case.scf file (page 42 of UG) we can find out some information
about each atom in the structure.
But how can I find enery of each orbitals of atom in the structure (i.e.
px,py,pz, dx2-y2, dz2, ...)
Best Regards
Ali
which is very
expensive. How many k-points are you using for plotting band structure?
Maybe you should choose less k-points.
F. Tran
On Tue, 12 Nov 2013, ali ghafari wrote:
Dear Prof. Blaha
I'm calculating the band structure by hybrid functional B3LYP. for polting
band structure
for
nanoribbon than for bulk. How many atoms do contain these unit cells?
In general, since hybrid functionals are very expensive it is
recommended to do some tests to search for the lowest values of
the parameters in case.inhf which still leads to the desired accuracy.
On Wed, 13 Nov 2013, ali ghafari wrote
Dear Prof. Blaha
I'm calculating the band structure by hybrid functional B3LYP. for polting band
structure as discussed on page 53 of UG, we should run run_bandplothf_lapw -p
which will takes about two weeks for a structure with 2 atoms.
I see,
lapw1 -band -p
hf -band -p
sumhfpara
:59 PM, ali ghafari a écrit :
Dear Prof. Blaha
I have calculated the optical properties of TiSe2 by MBJ potential with 6000,
5 and 9 kpoints which generated after scf by x kgen as discussed in
the UG.
As discussed in the paper of Prof. Claudia Draxl
(computer
Dear Prof. Blaha
I have calculated the optical properties of TiSe2 by MBJ potential with 6000,
5 and 9 kpoints which generated after scf by x kgen as discussed in the
UG.
As discussed in the paper of Prof. Claudia Draxl (computer physics comm. 175,
1-14 (2006)) the sum rule 1 and 2
Dear Peter Blaha and users
I have calculated the electronic structure of undoped YBCO and Bi-2212 by MBJ+U
where both compound have two CuO2 planes. For YBCO the calculation leads to AFM
ground state with a gap of 1.5eV by U=8eV. While the calculations of Bi-2212
reveal metallic properties
+ (d9) systems.
Regards
Xavier
Le 3/11/2013 9:20 PM, ali ghafari a ?crit?:
Dear Peter Blaha and users
I have calculated the electronic structure of undoped YBCO and Bi-2212 by
MBJ+U where both compound have two CuO2 planes. For YBCO the calculation leads
to AFM ground state with a gap
Which version of Wien2k you are using?
Ali
From: Hajar Nejati hajar.nejatipoor at yahoo.com
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Monday, February 25, 2013 12:46 PM
Subject: Re: [Wien] mbj scf error
Thank you very
: Re: [Wien] case.inhf
Search for :BAN in case.scf. The last column is the occupation number.
On Thu, 20 Sep 2012, ali ghafari wrote:
Dear Prof. Tran
Thank you very much for your replay.
But? Could you please explain to me how can I find the number of partially
occupied band in case.scf?
I
: -
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
From: ali ghafari
Sent by: wien-bounces at zeus.theochem.tuwien.ac.at
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: 01/07/2013 12:51PM
Subject: Re: [Wien] case.inhf
Dear Prof. Tran
regarding your suggestion about
Dear Prof. Blaha
I have calculated the electronic structure of several compounds successfully by
MBJ potential and MBJ+U.
But when I applied MBJ+U for Bi-2212 cuprate, it converge very difficult. For
get rid of from ghost band
I have to change mixing factor (case.inm) from 2.0 to 0.05.
The
Dear Prof. Blaha
As you mentioned in the UG, hybrid functionals are more expensive. the issue is
that we are working on PC with one processor (8 core) which is not fast enough.
When I ran it for a structure with 15 atoms after 2 weeks just one scf finished
while calculation has been performed
in case.scf and choosing
nband = n_occ + a few more bands. But remember that nband in case.inhf is
a parameter (similar to R*K_max) which has to be tested.
One last thing: the purpose of nband in case.in1 is not at all the same
as nband in case.inhf.
F. Tran
On Wed, 19 Sep 2012, ali ghafari wrote:
Dear
Dear Prof. Blaha
For hybrid functionals case.inhf is necessary as discussed in the UG on pages
49 and 97. But the value of nband' at case.inhf is confusing. on the page 97
of UG has mentioned ? nband should be at least equal to the number of
(partially) occupied bands plus one. While at
and
follow the procedures indicated in the UG.
Am 12.08.2012 15:52, schrieb ali ghafari:
Dear Prof. Blaha and users
In the page 68 of UG, it has mentioned that for using hybrid functionals such
as B3LYP we should use
-hf switch while at the w2web only -eece is possible. Could you please tell
Dear Prof. Blaha
When can we download the new version of Wien2k?
Best Regards
Ali
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Dear Prof. Blaha and users
Is it necessary to use 'case. ineece' in all functionals in the GGA+U method,
or it should be used only for Hybrid functional in the GGA+U method?
Best Regards
Ali
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: Monday, July 9, 2012 9:10 AM
Subject: Re: [Wien] GGA+U and case. ineece
case. ineece is only for hybrid functionals. For GGA+U you need
case.indm and case.inorb.
On Sun, 8 Jul 2012, ali ghafari wrote:
Dear Prof. Blaha and users
Is it necessary to use 'case. ineece' in all functionals
Dear Prof. Blaha
In the webpage of Wien2k, the new version of UG WIEN2k 12.1 is available.
while there?isn'tany new version of code in the webpage. How can I download the
new version?
Best Regards
Ali
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), but I
guess its memory bus is much slower!
Am 27.06.2012 13:53, schrieb ali ghafari:
Dear Profs. Blaha and users
We want to buy new computer for Wien2k calculation. The question is
which kind of platforms (AMD or inlet) are suitable for Wien2k package?
Best Regards
Ali
Dear Profs. Blaha and users
We want to buy new computer for Wien2k calculation. The question is which kind
of platforms (AMD or inlet) are suitable for Wien2k package?
Best Regards
Ali
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Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi
On Jun 27, 2012 6:53 AM, ali ghafari aaghafari at yahoo.com wrote:
Dear Profs. Blaha and users
We
Dear Prof.Blaha
I successfully applied the mbj potential to several compounds.
Recently, I am trying it for Bi-2212 cuprates. unfortunately, in the third
step at iteration 5, the error papers which is related to ghostbands.
While GGA can be done without any error.
Regarding mailing list and UG
Dear Prof. Blaha and users
I have calculated DOS and band structure, but How can I calculate the DOS at
the Gamma point??
Best Regards
Ali
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Dear Wien2k users
I did geometry minimization by command
? ? runsp_lapw ?p ?i 200 ?fc 1.0 ?cc 0.001 ?in1new 5
and also I managed edit.machines same as scf.
It means that the calculation is done in parallel, but system monitor shows
only one CPU work. The question is that how can I do parallel
Dear Wien2k users
How can I do parallel calculations with 1 kpoint?
Best wishes
Ali
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On 11/20/2011 10:34 AM, ali ghafari wrote:
Dear Prof. Blaha and users
I want to calculate the effective mass but I am not complete sure about the
unit of k at the fourth column of case.spaghetti. The unit of my lattice
parameters at the case.struct are Angstrom therefore it means
Dear Prof. Blaha and users
I want to calculate the effective mass but I am not complete sure about
the unit of k at the fourth column of case.spaghetti. The unit of my
lattice parameters at the case.struct are Angstrom therefore it means
that the unit of k must be 1/A is it right?
Best
Dear Prof. Blaha
I want to calculate the effective mass but I am not complete sure about the
unit of k at the fourth column of case.spaghetti. The unit of my lattice
parameters at the case.struct is Angstrom therefore it means that the unit of k
must 1/A is it right?
Best Regards
Ali
Dear Prof. Blaha
I did successful calculation for In2O3 with 400 K-point but when I changed only
K-point to 3 while others parameter were same as before. I got LOPW error.
I couldn't find any information about it in the UG and mailing list.
Best Regards
?Ali
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Dear Prof. Blaha
I want to use Boltztrap code for calculating Transport properties. As I know, I
need case.energy, case.struct, and case.intrans. But I did calculation on PC
with 8 core parallel. Therefore now I have 8 case.energy from case.energy_1 to
case.energy_8. How can I use them for
Dear Users
Does anyone know that is there any problem between Wien2K code with ex4
partition??
Best wishes
Ali
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-306-966-6380
Scheduling:?http://doodle.com/eamon.mcdermott
2011/11/9 ali ghafari aaghafari at yahoo.com
Dear Users
Does anyone know that is there any problem between Wien2K code with ex4
partition??
Best wishes
Ali
___
Wien mailing list
Wien
Dear Prof. Blaha
Does calculation with SP and without SP have same results for bad structure in
the simiconductor materials? or SP must be add only for magnetic system?
Best Regards
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, 2011 7:31:44 AM
Subject: Re: [Wien] mbj potential in the case without inversion symmetry
I guess the UG says, that this restriction applies ONLY for
spin-polarized systems !!!
Am 22.04.2011 15:12, schrieb ali ghafari:
Dear Prof. P. Blaha
I applied successfully mbj potential with spin orbit
Dear Prof. P. Blaha
I applied successfully mbj potential with spin orbit interaction without
spin-polarized in the ZrTe2 (space group 164) for band structure calculation.
And splitting of two bands is clear. But when I did similar method for ZrTeSe
(space group 156)the band structure is
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