Please read your own email!
It is telling you that your compiler does not accept -fallow-argument-mismatch,
which you have included in your compile line option. You should:
1) Do a Google or similar search on -fallow-argument-mismatch to understand.
2) Do fg5 -- help or similar and read it to see
Respected sir,
while compiling Wien2k 21.1 i am getting the
following errors after compiliation.
SRC_dstart/compile.msg:f95: error: unrecognized command line option
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
SRC_dstart/compile.msg:make[1]: *** [Ma
http://www.wien2k.at/reg_user/wien2k_download
On Wed, Sep 22, 2021 at 10:13 PM <413119...@nitt.edu> wrote:
>
> Yes sir.
>
> Quoting Laurence Marks :
>
> > Do you have a licence?
> >
> > On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:
> >>
> >> Let me try sir.So to do AFM calculation ma
Yes sir.
Quoting Laurence Marks :
Do you have a licence?
On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:
Let me try sir.So to do AFM calculation may i have to install wien2k
21.If so how to do?
Thanking u in advance
Quoting Laurence Marks :
> We might be confusing this.
>
> My
Do you have a licence?
On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:
>
> Let me try sir.So to do AFM calculation may i have to install wien2k
> 21.If so how to do?
> Thanking u in advance
>
> Quoting Laurence Marks :
>
> > We might be confusing this.
> >
> > My suggestion: do a stand
Let me try sir.So to do AFM calculation may i have to install wien2k
21.If so how to do?
Thanking u in advance
Quoting Laurence Marks :
We might be confusing this.
My suggestion: do a standard ferromagnetic calculation of the conventional
cell. Straight PBE for this and AFM will be horribly
We might be confusing this.
My suggestion: do a standard ferromagnetic calculation of the conventional
cell. Straight PBE for this and AFM will be horribly wrong for the 4f
(metallic), but will give you a starting point. You will have to learn how
to use -eece or +U
_
Professor Laurence Marks
Correction below as some text was missing.
If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
(thus your R-3m might be effected by it).
The fix might have been the
SRC_lapw1: coors.f
seen under VERSION_21: 10.4.2021 on the updates page:
http://susi.theochem.tuwien.ac.at/r
If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
(thus your R-3m might be effected by it).
The fix might have been the
SRC_lapw1: coors.f
seen under VERSION_21: 10.4.2021 on the updates page:
http://susi.theochem.tuwien.ac.at/reg_user/updates/
If you are using gfortran t
Wien2k 19.1.I have given RKMAX 7 and 1000 k points.Used PBE(13).Not much
Using Instgen.Give Up nd down for Yb and n for Na and O
Quoting Laurence Marks :
Why could you not start the base cell? That suggests something very wrong
with what you are doing.
1) What version of Wien2k are you using?
2)
Why could you not start the base cell? That suggests something very wrong
with what you are doing.
1) What version of Wien2k are you using?
2) How are you setting up the spins?
3) What RKMAX, k-points?
4) What functional?
5) Have you adjusted any parameters from the defaults (I hope not)?
_
Pr
sir,
I have searched in the mailiing list and tried the solution given
in that.Still error occured.I got eroor only after some 21 cycle and
for atom 10 L=2.While giving run using normal cell i was not able to
even start the scf cycle.
Quoting Laurence Marks :
Comments/questions
In your "NaYbO2 (2).struct" file, I see:
ATOM -2: X=0.3000 Y=0.3000 Z=0.3000
ATOM -15: X=0.7000 Y=0.7000 Z=0.7000
Are those supposed to be 1/3 and 2/3, respectively? If so, maybe it
could lead to ghostbands like that seen the post at:
https://www.mail-archive.com/wie
I cannot reproduce this.
Starting with a case.inst which is nonmagnetic for all atoms except for
the AFM Yb, it converges (of course very slowly with the 4f electrons in
standard PBE), but in WIEN2k_21 it is stable.
In any case, is this the experimentally observed AFM structure ???
Am 9/13/2
Comments/questions
1) Have you searched the list for how to handle ghost bands?
2) What are you doing about the Yb 4f?
3) Why are you making a supercell in the first place?
4) Did you calculate the R-3m cell and work out how to handle the 4f there
first?
5) When does the error occur -- 1st iteratio
Respected sir,
I have a R-3m compound.While making super cell its
symmetry is lowered to P1.So while initialising the X symmetry it
shows some warning that the sgroup is hexagonal and you have to change
it to the appropriate s group.If i neglect this and run SCF cycle
There are two ways to answer your question:
a) Someone could work out what the answer is and tell you. However, why
should they?
b) Someone can point you towards some literature so you can work it out for
yourself. This way you will not just learn how to make one for NaYbO2, you
can do it in other
sir
Thanks for your prevuious replies.I have attached the struct file
used for non magnetic calculation with this mail.I hope i have done it
correctly.But while doing AFM calculation how can i alter this.We are
supposed to give two Atoms for oposite spins right?
Quoting Peter Blaha
As Peter said, your structure is certainly wrong. There is a method already
in Wien2k to help avoid this type of problem for oxides. After running "x
nn" or "setrmt" you do "grep Bond *.outputnn". This will give you the bond
valence sums (see https://en.wikipedia.org/wiki/Bond_valence_method), whic
No, your struct file is certainly not correct.
From the header I can see you want to do NaYbO2
So look into your struct file:
I see 4 atoms, but a stoichiometry of Na Yb4 O2 ???
Of course, also your RMTs are completely unphysical and the atoms are
much too close.
If one removes the 3rd
sir ,
I have attached the struct file with this mail.I have given in
rhombohedral coordinates but i was not sure about the Yb2 positions
Quoting "Abo; Gavin Sky" :
Search the mailing list archive [1] for the SELECT error with E-top
of -200 as maybe one of the past posts such as [2
Search the mailing list archive [1] for the SELECT error with E-top of -200 as
maybe one of the past posts such as [2] can help with resolving that.
In your email below, I can see you are using a R lattice but I'm not seeing the
case.struct file there that you would need for confirming if the la
You have an issue with the linearization energy of the semi-core Yb state.
This may be due to a problem in your struct file (please provide it) or
your in1 file (please provide that).
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has
sir,
I am using wien2k 19.2.Using w2web i have given the input for
struct generation and initialisation was done by manually with
magnetic Yb Atoms.As i go for SCF run i am getting error in uplapw1
and the error message in uplapw1.error file is as shown below
'SELECT' - no energy
Nobody can help you with only this information. There must be other
error messages, ...
Describe in detail how you run the calculations, WIEN2k-version, ...
Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:
sir ,
when i run AFM calculation in WIEN2k_19.2 using my system i
get an
You probably have a problem with the linearization energies, which may be
due to an earlier problem in lapw0 or with the Yb atom. You should look at
the error files (cat *.error), the daytime (cat *day*) and also the log
output if it was run as a job. Sometimes just running the steps
individually w
sir ,
when i run AFM calculation in WIEN2k_19.2 using my system
i get an incomplete file for file.output1up and also this results an
error in scf calculation.Below is the incomplete file and i request
can any body help m to understand why its happening.
max number of local
Of course we cannot correct your input file without any details. It
might be that your struct file for an AFM setup is wrong too.
I suggest that you do a normal spinpolarized calculation (runsp_lapw).
Make sure that your case.insp file is properly initialized. You should run
instgen -ask BE
sir
Iam using wien2k 19.2 in my ubuntu system.while running scf
calculation for3 atom system AFM, iam getting the following error
stop error
#10 0x
#9 0x55eac48ddf09
#8 0x1470ab12dbf6
#7 0x55eac48ddede
#6 0x55eac48dfc98
#5 0x1470aba28379
#4 0x1470aba26e9a
#3 0x
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