The ghostbands almost certainly arise because of the change you made to the
d-orbital linearization energy.
I strongly recommend that you stay with the default linearization energies
and don't adjust them yourself.
_
Professor Laurence Marks
"Research is to see what everybody else has seen,
How calculations can be executed parallelly in wien2k. I have compiled it
in parallel now what should I do? Can any help me??
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the
But in that case also we are getting ghostband error...with GGA it is
running fine, while with GGA+U with U=9 eV for 4d of Snthe ghostband
error appears with -1.56 ry for Sn-d in case.in1...what to do?
On Mon, 27 Jan 2020 at 15:42, Laurence Marks
wrote:
> The ghostbands almost certainly
With GGA+U with U = 7eV & -1.56 Ry for Sn d in case.in1 we are not getting
any Ghostband error...however, with U=8 or 9 eV we are getting the
Ghostband error. Again, with U=7 eV we are getting 1.43 eV band gap which
is an underestimation with respect to earlier calculation in VASP...
On
Dear Prof. Peter Blaha,
I am running SCF calculation of a ferrite compound in parallel mode.
While lapw1 runs fine but the job terminates with an error in Lapw2 as
** LAPW2 crashed!
0.1u 0.0s 0:00.13 107.6% 0+0k 0+128io 0pf+0w
error: command /home/physics/Wien2k_19.1/lapw2para -up uplapw2.def
Remove the U, I suspect it is unphysical. Probably it is not acting on the
full Sn d semicore states but in fact on the tails of the sulphur.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
Having a metal rather than an insulator is more of an issue than the gap.
1) Are you using runsp_c ? The system should not be magnetic, so it will be
both faster and more stable.
2) First converge with PBE, then turn +U on. Maybe only use 5 eV first.
Test versus the U value.
3) Reduce your RMTs
The energy file is produced by lapw1, and does not exust. Hence lapw1 did
not run correctly, you need to inspect the output file (case.output1*) and
error files to see why.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought",
Again, in that case we are not getting accurate band gap. With GGA it is
metallic while the reported value is 2.2 eV with VASPI have also tried
mbj, however it gives 0.278 eV
On Mon, 27 Jan 2020 at 16:01, Laurence Marks
wrote:
> Remove the U, I suspect it is unphysical. Probably it is not
On Mon, 27 Jan 2020 at 16:23, Laurence Marks
wrote:
> Having a metal rather than an insulator is more of an issue than the gap.
>
> 1) Are you using runsp_c ? The system should not be magnetic, so it will
> be both faster and more stable.
>
No...I am using spin polarization
> 2) First
I guess you are talking about the conventional classification of AFM
ordering used in neutron diffraction. Consider AFM as a standing wave of
spin orientations. Different Types of AFM are then distinguished by the
wave vector of the standing wave in the crystal lattice.
AFM-I is the AFM
As previously mentioned [1], a short literature survey showed that AFM
type II and III are terms used for /fcc/ and /bcc/ lattices. Since
spacegroup 156 is not one of those, it might be inappropriate to use
those terms for spacegroup 156 having a /primitive/ lattice [2] of the
hexagonal
1) Use runsp_c.
2) First converge with U=7, then increase.
3) Reduce your RMTs by a further 5-10%.
4) Look at the PBE/mBJ DOS to see what is going wrong, don't just look at
the gap.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has
Dear Wien experts,
Is calculating the chemical shielding (orbital part) in paramagnetic system
using x_nmr_lapw available ?
I suppose not after reading the UG carefully.
I find that, there is a program in WIEN2k, lapwdm.
"RINDEX=3 LSINDEX=3: ___
You need to be carefully, what you mean by "paramagnetic system".
Most metals, even ths which never show any kind of magnetic order are
paramagnetic (in the sence that an external field gets enhanced in the
solid). Such systems you would do using x_nmr + Knight shift (+ dipol
contr.)
Some
Hi,
A summary can be found here:
https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf
FT
From: Wien on behalf of ???
<2236673...@qq.com>
Sent: Monday, January 27, 2020 6:04 PM
To: Wien; Wien
Subject: [Wien] Is calculating the
Dear Wien2k users,
Recently, I performed DFT calculations on VI3 monolayer in Wien2k-18.2.
With spin-orbit coupling, if I choose the magnetization axis along 0 0 1
(easy axis), LSDA+SO, and LSDA+SO+U calculations run perfectly without any
error, and I get desirable values of the magnetic (1.87
when i study a compound contains this elemenets Cu Mn Cr Zr S Se
between them witch one to put it spin up or down and non-magnetic ???
Le lundi 27 janvier 2020 à 14:22:39 UTC+1, Gavin Abo
a écrit :
As previously mentioned [1], a short literature survey showed that AFM type
II and
Please read the usersguide (type: help_lapw)
There are 3 levels of parallelization depending on your hardware and on
the size of the problem.
On 1/27/20 11:58 AM, S quyoom Seh wrote:
How calculations can be executed parallelly in wien2k. I have compiled
it in parallel now what should I do?
19 matches
Mail list logo
