Thanks
Can i calculate arbitrary PDOS arising from two distinct atoms, manually just
by adding the respective column (and considering multiplicity?)?
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dear uses
I am trying to calculate DOS of compound with stoichiometric A 2 B 1-x C x
by asist of supercell approach.The atom B, in first and end series have one
position but in intermediate cases it split into two distinct positions.Now i
want to calculate the partial DOS of d orbital of B
Dear users
I am trying to run my calculation in the presence of spin-orbit interaction
But i have a problem as follow:
In the first cycle, after LAPWSO running, i observed this error:
A2B0.5C0.klist: No such file or directory (my compound is A2B0.5C0.5, but the
name in first of this line
dear users
I am trying to calculate band structure in the presence of spin-orbit
interaction.Now i have an elementary question about this.I read mailing list
but i could not find my answer. I am a little bit confused.
1- Does the magnetization direction(specified in .inso) effect on band
Dear users
I am trying to obtain magnetic properties of a compound.But on the cycles, the
charge fluctuate and calculations do not converge or at least converge at many
many cycles. Can this behavior because of DOS. It seems, this compound has a
high DOS at Fermi energy (like sharp peak). Can
Dear users.
I am trying to calculate band structure of A2 B1-x Cx (x=0, 0.25, 0.5, 0.75)
compounds.But for compound x=0.25, 0.5, 0.75 supercell was created. Now can i
use different k-points for each of compound. I mean for for x=0.25, 0.5 and
0.75 is it possible to use less k -points because
Dear users.
I am trying to calculate cohesive energy. As it is mentioned in FAQ, we must
create FCC supercell and also use identical RKmax and RMT. Now i have two
question?
1- Can i choose Cubic (P) supercell instead of FCC. In other words, is there
any reason for that choosing?
2- what is
Thank you dear Tran.
It was completely helpful.But what is the role of symmetry in calculating
cohesive energy as you said reduce cubic to orthorhombic for open shell
atoms.Also for Na which is open sell, you use P instead of orthorhombic.
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Thank for your excellent recommendation.___
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Thank you dear Luarence
I run the volume optimization with that script but there is two question?
1- Did the lattice obtain from equation of state, optimized with both degree of
freedoms (lattice parameter and atomic position) ?
2-How can i find the optimized atomic position from the results?
thank you very much
But actually i was wondering can i use this script in volume optimization
(optimize.job) to satisfy both force and charge convergence to obtain both
optimized lattice parameters and atomic position of one with free internal
parameters:
min -j -I runsp_lapw -I -fc 1.0 -i
dear users
I am trying to optimize structural properties of an alloy which is doped. This
compound has 4 free parameters ( one lattice parameter + three internal free
parameter). Now how can i find best optimize state for these parameter. Is
there any method to simultaneously optimized
Yes
I am working on X2YZ heusler with Fm-3m spacegroup.I am trying to create X2YZ
0.5 R 0.5 structure. When i run the supercell by 1*1*1 cell it convert to P
spacegroup with separated position.After x sgroup running it change to P4/mmm
structure. Now is the second one bigger? and did it need
thank you dear delamora.
I did not grow the cell.actually supercell program just break the positions and
i just replace some atoms by another element and i think the volume of cell not
change considerably.Now can i reduce k-points, because as you said reciprocal
lattice is connected to real
Both calculations converged to -cc 0.0001 before 40 cycles, but the case with
previous .clm converged rapidly. Actually i test these two calculation to be
sure that the results are same or not. As i know in volume optimization also
the old .clm use for next volume by clmextrapol_lapw
Dear Prof. Peter Blaha
I run first a program by using lattice parameter=5.95 and then using its .clm
for next program with lattice parameter=6.08 by the method which you mentioned.
Furthermore I start running the latter program (6.08) without using any
previous .clm file in separate
dear users.
I want to find the optimized value of RKmax and k-mesh for a half-metal
compound. The charge convergence of the scf takes very long time and i want to
use the old .clm for new one in finding RKmax or k-mesh process. When i
save_lapw the old program and start new one by the
Thank you very much dear Professor Peter Blaha.
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dear users
I suppose to run Mn2NiGa heusler compound. I have a problem in determination of
Energy cut-off in l-start step. I have a doubt to set Energy cut-off to -6 Ry
or -7.5 Ry. Actually charge leakage and atomic energy of Mn and Ni are not
very Sensitive to choosing of -6 Ry or -7.5.In
dear Gavin
On what you said about clmextrapol_lapw when only lattice parameter is changed
( i mean the procedure that you mentioned):
I read somewhere, that after run save_lapw , just changing the lattice
parameter to new one and running run_lapw, is sufficient. I do that and the
new
Thank you very much for your consideration.___
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Now i have another question. What about if i suppose to change for example
RKmax or k-point or other parameter. I mean what is the procedure for running
clmextrapol_lapw. Is the following sequence correct?
1- First i run the program with lattice parameter 6.08 or 6.98
2- save_lapw -d xxx
3- x
Thank you very much dear Lyudmila.
I think your suggestion is correct. But i have a question about
clmextrapol_lapw. How can i use this script. Is the below steps correct?
1- First i run the program with lattice parameter 6.08 or 6.98
2- save_lapw -d xxx
3-changing struct file (lattice
dear users
I am working on Mn2NbAs compound. I set the starting spin configuration u-d-d
for Mn, Zr and As respectively. When i run the program the charge fluctuates
around 0.02 for more than 1000 iterations and finally do not converge (I stop
it). I change all of the initial parameters
thank you dear Laurence for your reply.
I used these parameters:
RMT (Mn)=2.20 RMT (Nb)=2.32 RMT (As)=2.25 a.u.
RKmax=8
k-point=8000 points which lead to 256 special k-points.
cut-off energy = -6.5 and 7 Ry
mixing factor = default value.
and finally i do not use U potential.
dear WIEN2K users
I am working on Mn2NbAs compound. I can volume optimize the structure
successfully and then obtain equilibrium lattice parameter. But i have a
problem when i want to run the compound with the equilibrium lattice
parameter. actually the charge convergence fluctuate around
dear all
I am working on Mn2NbAs compound. I can volume optimize the structure
successfully and then obtain equilibrium lattice parameter. But i have a
problem when i want to run the compound with the equilibrium lattice
parameter. actually the charge convergence fluctuate around 0.02 and
dear GavinThank a lot for your reply.
But i have an question. Sometimes there are more than one gap in DOS. Now
which gap must be considered as separation gap (i.e separate of valence and
semi-core) or esepar0.Can the value of energy that mentioned in scf2 as Energy
to separate low and high
dear users wien2k
As i know esepar0 is initial energy for searching low and high states and
eseparmin is minimum gap for seperation low and high states.
Now i have two question:
Is the above statement correct?
How can i determine esepar0 and eseparmin from DOS? ( i read all lecture
dear wien2k users
I want to run c/a optimization (constant volume) on a compound which its origin
structure is cubic now i have some questions:
1- I know its cubic spacegroup but for c/a optimization in StructGen, i must
create its tetragonal structure or cubic space group is correct and
Dear wien2k users
I am using WIEN2k_12.1. I want to use PBEsol potential in my calculation. As i
know, some potential approximation in WIEN2K require prerequisites (i.e.
mBJLDA).Now choosing only the PBEsol option in LSTART is sufficient and don't
require any further steps.
Thank you in
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