Dear Wien2k users,
i am calculating Co-surface calculations with 22 atoms. after 66 cycles it
gives error
LAPW2 - FERMI; weighs written
L2main - QTL-B Error
L2main - QTL-B Error
L2main - QTL-B Error
L2main - QTL-B Error
L2main - QTL-B Error
L2main - QTL-B Error
L2main - QTL-B Error
L2main -
Only metals have intraband contributions.
Am 21.06.2012 03:01, schrieb arqum hashmi:
Dear Wien2k users,
i am using latest version of wien2k. i want to find out the optical
properties. i tested one calculation for Al. i got plasma frequency and then
i find out the inter and
intraband
Dear Wien2k users,i am using latest version of wien2k. i want to find out the
optical properties. i tested one calculation for Al. i got plasma frequency and
then i find out the inter and intraband contribution. it worked
very well and i got all optical properties. But when i tried to find out
From: Peter Blaha pblaha at theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Wednesday, June 20, 2012 10:19 PM
Subject: Re: [Wien] plz help required
Only metals have intraband contributions.
Am 21.06.2012 03:01, schrieb arqum hashmi:
Dear
Dear Wien2k users,
i am using latest version of wien2k. i want to find out the optical properties.
i tested one calculation for Al. i got plasma frequency and then i find out the
inter and intraband contribution. it worked very well and i got all optical
properties. But when i tried to find out
Dear wien developer and users
I intend to plot the band structure of Sr2IrO4 with inclusion of *spin-orbit
coupling*. In the DOS plot we can observe/plot separate plots and their
nature in both the spin-up and spin down with SOC. But when we come to Band
structure plot through web interface and
You need to run joint with option 4 again.
kram can only run when joint was run previously with option 4.
Thus for metals, run joint with option 6 first, write down the plasma
frequency, and than run option 4.
Am 01.05.2012 05:11, schrieb arqum hashmi:
Dear Wien2k users,
i have a problem
: Re: [Wien] plz help required
You need to run joint with option 4 again.
kram can only run when joint was run previously with option 4.
Thus for metals, run joint with option 6 first, write down the plasma
frequency, and than run option 4.
Am 01.05.2012 05:11, schrieb arqum hashmi:
Dear Wien2k
Dear Wien2k users,
i have a problem with optics calculation. i run one example of Al. x optic and
x joint works very well. i mention? switch as 6 in Al.injoin to calculate
plasma frequency. then i put plasma frequency value in Al.inkram.
The error appearing in x kram when i choose 0 don't add
Dear wien 2k users ,
i want to calculate partial charges in DOS. but when i click in DOS on x lapw2
-qtl -c -p with option calculate partial charges it gives this error.
running LAPW2 in parallel mode
calculating QTL's from parallel vectors
FERMI - Error
0.084u 0.124s 0:00.32 62.5% 0+0k
and Regards
Arqum Hashmi
From: Laurence Marks L-marks at northwestern.edu
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Wednesday, March 28, 2012 5:16 PM
Subject: Re: [Wien] plz help required
Send to the Wien list
2012/3/28 arqum
I doubt that a structure with 50 unique atoms is physically correct,
and by reducing the symmetry you are making your problem much, much
harder than it should be. Fe2O3 is a high-symmetry structure, and if
you have correctly used full precision when creating the structure
(i.e. 0. not
: Laurence Marks L-marks at northwestern.edu
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Tuesday, March 27, 2012 9:36 PM
Subject: Re: [Wien] plz help required
I doubt that a structure with 50 unique atoms is physically correct,
and by reducing the symmetry you are making
then it gives that problem.
Best Regards
From: Laurence Marks L-marks at northwestern.edu
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Tuesday, March 27, 2012 9:36 PM
Subject: Re: [Wien] plz help required
I doubt that a structure
Dear wien2k users:
after i run SCF cycles ,i run band structure, and i got the graph for band gap
, and there is no gap in the graph , but if me analysis this( from wien2k
options ) graph i got different value .
I will be very grateful to you.
-- next part --
An HTML
LDA+U.
i am very thankful to you.
Best RegardsArqum Hashmi
From: Laurence Marks L-marks at northwestern.edu
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Wednesday, March 28, 2012 5:02 AM
Subject: Re: [Wien] plz help required
Sent: Wednesday, March 28, 2012 5:02 AM
Subject: Re: [Wien] plz help required
Most surfaces (particularly oxides) have relatively high symmetry.
And, just because you used software to create the surface does not
make it right.
Attach the structure file (please attach rather than include
Dear wien2k users,
I am trying to do a LDA+U calculation on a Fe2O3 with 50 atoms per unit cell.
My struct file shows that all 50 atoms are in-equivalent.I had run SCF cycles
separately? with only spin polarized option and then take into account? LDA+U
only for Fe atoms which are 20 atoms
Dear wien2k users,
I am trying to do a LDA+U calculation on a Fe2O3 with 50 atoms per unit cell.
My struct file shows that all 50 atoms are non-equivalent.I had run SCF cycles
separately? with only spin polarized option and then take into account? LDA+U
only for Fe atoms which are 20 atoms
Dear wien2k users,
Thanks Sir stefaan for your guidance.
i calculated oxide material surface calculation with 50 atoms in unit
cell. Now i want to calculate it with LDA+U and this requires two files
case.indmc, case.inorb., i changed my case.inorb and case.indmc file according
to my need.
Some programs in Wien2k are flexible about the format of the input
files; others are not. Almost certainly you have made a mistake in the
format of case.inorb, for instance not enough spaces, not the right
number of lines with the U or something else. Please read the
userguide carefully.
From: Laurence Marks L-marks at northwestern.edu
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Thursday, March 22, 2012 5:11 AM
Subject: Re: [Wien] plz help required
Some programs in Wien2k are flexible about the format
Dear Prof Blaha and Wien2k users,
i am working on rhombohedral system and i want to do some surface calculation.
is it possible in wien2k because in user guide they said that If the target
lattice is P, one can add some vacuum in each direction for surface slabs (or
chains or isolated
Why don't you test supercell and see what comes out.
R lattices will be converted into a 3x larger H cell by supercell.
And using this H cell, you can then add vacuum,. as you want.
Am 22.02.2012 12:57, schrieb arqum hashmi:
Dear Prof Blaha and Wien2k users,
i am working on rhombohedral
From: Peter Blaha pblaha at theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Wednesday, February 22, 2012 4:47 AM
Subject: Re: [Wien] plz help required
Why don't you test supercell and see what comes out.
R lattices
: [Wien] plz help required
One method is to use software such as Cryscon or Crystalmaker to do much of the
work for you, creating a cif file which you import into Wien2k.
Alternatively, you can use pen, paper and some thinking to work out the initial
atomic positions
at northwestern.edu
*To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
*Sent:* Wednesday, February 22, 2012 5:13 AM
*Subject:* Re: [Wien] plz help required
One method is to use software such as Cryscon or Crystalmaker to do much of
the work for you, creating a cif file which you
, February 22, 2012 11:32 PM
Subject: Re: [Wien] plz help required
The most flexible way is the structeditor in WIEN2k which allows also to
create a [012] plane.
(be sure, you know wether this plane is with respect to R or H axis !!!)
But this requires? ? octave? (and dx)? and a little playing
at theochem.tuwien.ac.at
*To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
*Sent:* Thursday, February 16, 2012 8:59 AM
*Subject:* Re: [Wien] plz help
Which WIEN2k version are you using ?
It seems to be a problem with either lapw2para or vec2old, which does
not take the -local switch
at zeus.theochem.tuwien.ac.at
Sent: Wednesday, February 15, 2012 4:24 AM
Subject: Re: [Wien] plz help
So everything is clear:? You need super-sp.vectorup/dn, but you have
only super-sp.vectorup_old.
Since the date of your computer shows 2010 ?? I cannot judge if the
vector_old files are recent or not.
They are created
wien at zeus.theochem.tuwien.ac.at
*Sent:* Tuesday, February 14, 2012 4:17 AM
*Subject:* Re: [Wien] plz help
cat uplapw2.def
Is there a $SCRATCH defined ?
ls -alsrt *vec* are the vector files: new, non-zero,... ?
Am 14.02.2012 12:53, schrieb arqum hashmi:
Dear Users
i am calculating
15, 2012 4:24 AM
Subject: Re: [Wien] plz help
So everything is clear:? You need super-sp.vectorup/dn, but you have
only super-sp.vectorup_old.
Since the date of your computer shows 2010 ?? I cannot judge if the
vector_old files are recent or not.
They are created during? ? ? run_lapw
Dear Users
i am calculating the AFM Fe2O3. i run spin polarized and parallel calculation.
after Scf caclulation.
when i calculate DOS, click on x lapw2 -p -up -qtl
i t gives this error
running LAPW2 in parallel mode
calculating QTL's from parallel vectors
mv: cannot stat `super-sp.vectorup_1':
cat uplapw2.def
Is there a $SCRATCH defined ?
ls -alsrt *vec*are the vector files: new, non-zero,... ?
Am 14.02.2012 12:53, schrieb arqum hashmi:
Dear Users
i am calculating the AFM Fe2O3. i run spin polarized and parallel
calculation. after Scf caclulation.
when i calculate DOS,
at theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Tuesday, February 14, 2012 4:17 AM
Subject: Re: [Wien] plz help
cat uplapw2.def
Is there a $SCRATCH defined ?
ls -alsrt *vec*? ? ? ? are the vector files: new, non-zero,... ?
Am 14.02.2012 12:53, schrieb
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