ForwardedMessage.eml
Subject:
Re: [Wien] Reg: BerryPI calculation
From:
Oleg Rubel oru...@lakeheadu.ca
Date:
10/13/2013 06:14 PM
To:
wien@zeus.theochem.tuwien.ac.at
If you plan to displace one of the equivalent atoms (MULT 1), you need
to split them. This can be done in W2WEB StructGen. The
Dear Prof. Blah and wien2k users,
The values of charge density are increasing (diverging), if i am increasing
the k-point mesh size. There are two cases i want to present here.
*1. converged case.*
In this case, I have taken a super cell of 2x2x1 made from a 225 space
group which contains 64
On 10/11/2013 02:56 PM, Elias Assmann wrote:
On 10/09/2013 06:03 PM, Gavin Abo wrote:
I think the / in front of /CoFeMnSn.vectordn suggests that SCRATCH
might have been set to the root directory were user permission problems
can occur instead of the current directory ./
First guess: Is your struct file correct ???
Sb is a fairly big atom and usually has large distances to its neighbors.
What is your RMT of Sb.
If you are forced to use a small RMT for real reasons, lower the
core-separation energy to -8.0 Ry. Still core leakage (must be
terrible small
*1. converged case.*
In this case, I have taken a super cell of 2x2x1 made from a 225 space
group which contains 64 number of atoms. The composition is
Fe2VAl0.94Sn0.06 (Sn doped at Al-site of Fe2VAl alloy). For a 10
irreducible k-points (2x2x5), the calculations are converged by using a
Thank you Sir,
I have attached my struct file for you. For RMT I used 2.5 for Sb and 2.0 for
S, but when I set automatically RMT and cont.. editing the RMT of the two
different atoms become same, i.e. 1.43. Also as you have said I lower the
core-separation energy to -8.0 Ry and -10.0 Ry, and I
My guess: You have taken the lattice parameters in Ang and put it into
the struct file, where they are supposed to be in bohr.
All your spheres are nonphysically small.
On 10/14/2013 11:14 AM, Lawal Mohammed wrote:
Thank you Sir,
I have attached my struct file for you. For RMT I used 2.5 for
I was travelling so did not have access to the source. You are correct
and it is technically a bug which apparently neither -ftrapuv nor
gfortran picked up. I have added
ROKMIX = 0.D0 ; ROKSC = 0.D0 ; ROKVL = 0.D0 ; ROKOLD = 0.D0
KVECVL = 0 ; KVECSC = 0 ; KVCOLD =
=
Dear Prof. Blaha,
Thank you for your answer, actually, there are no unlimited
restriction on the machines. I tested a sample case on multiple (a, b
and c) machines which have the same installation of WIEN2K-12 (OS and
Laurence Marks píše v Po 14. 10. 2013 v 08:46 -0500:
I was travelling so did not have access to the source. You are correct
and it is technically a bug which apparently neither -ftrapuv nor
gfortran picked up. I have added
ROKMIX = 0.D0 ; ROKSC = 0.D0 ; ROKVL = 0.D0 ; ROKOLD
Thanks. The line
PM1=min(1.D0,PM1)
should be commented out, it is a legacy of when I moved some code
around and does nothing.
N.B., A=0.D0 is the same as A=(0.D0,0.D0) -- there is an implicit
conversion at least for ifort and gfortran (and I believe always),
e.g. test
complex a
Hello WIEN2k Users:
I am using WIEN2k 13.1 to calculate hyperfine parameters in
semiconductors samples and I use the related values outputs:
:EFG
:ETA
:HFF
:RTO
I recently updated to the last WIEN2k version (13.1) and the parameter
:RTO is not present in the case.scf file after a
If SRC_mixer/mixer.F of Wien2k 13.1 is opened in a text editor, it looks
like :RTO is printed by line 795.
Line 792 seems new:
if(.not.useatoms)then
This if statement looks like it might not allow printing of :RTO for
certain mixing algorithms:
MSRxa, where x = 1 or 2
MSECa
MSECb
:RTO is
The line is new -- it did not seem sensible (to me) to calculate :RTO
when atom positions are changing, only when converging a density. (I
was trying to minimize output a little.) This can be changed (i.e.
comment out the if statement and corresponding endif) if people want
it.
On Mon, Oct 14,
Dear wine2k users and developers,
Thank you Prof. Sheikh Jamil Ahmed sir, and Prof. Peter Blaha
sir, these explanations are so helpful for me. I can able to split the
atoms now by selecting the lattice type. In the w2web page i have selected
the lattice type as B, it enable the split
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