Thank you all for nice explanation. I got the point.
Sincerely
Bhamu
On Mon, Apr 25, 2016 at 12:20 PM, Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:
> Indeed I never use the scf file when I restart a calculation.
> Have a nice week
> Xavier
>
> Le 25/04/2016 08:38, Stefaan Cot
23.04.2016 04:07, Tarek Hammad wrote:
I am trying to perform spin polarized calculations for Er2Fe14Si3. I
first of all get the structure file of the parent compound namely "
Er2Fe17". Therefore, I substituted Si into Fe atoms. I have used 50
k-points and RKMAX of 7.
However, I got this error:
When I have a single unit (smallest with 4 atom) cell then I know for which
orbital I have to plot DOSS. But in case of very large system having more
than 20 atoms (these may be inequivalent) it is not possible to plot DOSS
for all atoms. So we need to identify the positions/number of atoms that
c
Dear Prof. Lyudmila Dobysheva
Thanks a lot for your kind reply
Yes,the first structure file was the parent compound "without subistitution".
I used wien2k 13_1 and Linux ubuntu 14.04 as operating system.
In fact, the first file "with no subistitution" did not send error message
but that file for s
Dear colleagues,
I'm using WIEN2k 14.2.
After a SCF run with the -in1new switch, initso_lapw (make_inso_lapw)
doesn't interpret the case.in1 file correctly, due to the following reason:
write_in1_lapw, invoked with the -in1new switch, writes line 3 of
case.in1 free format.
E.g. in my case:
.237
Thank's for the report (-in1new is not really recommended in general
anymore). I guess the fix is easy and the lines below should do it in
make_inso_lapw.
# set numberL = `head -$lineint < $filein1 | tail -1 |cut -c 11-13`
set numberL1 = `head -$lineint < $filein1 | tail -1`
se
Dear wien users
I am interested to calculate the transport properties using BoltzTrap
via wien2k.
I installed Bolztrap successfully. When we run it in a folder we need
some values (given below) for a file named case.intrans which is
necessary. Plz help me by telling that from which files we Can fi
Dear Rishi
I dont know about below input but at the top:
0.38314 (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0
(unchanged) 120.0 (number of valence electrons from case.scf file)
Sincerely
Bhamu
Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari
I also saw no errors during the scf cycles (33 iterations) with your
Er2Si3Fe14.struct using WIEN2k 14.2. So one of WIEN2k 14.2 fixes or
improvements [ http://www.wien2k.at/reg_user/updates/ ] likely removed
the error that you are getting in version 13.1.
On 4/25/2016 6:46 AM, Tarek Hammad wr
Dear everyone:
I am doing the band structure with band character plotting. I want plot
the Mn atom's dz2 character. As we know, in wien2k the atom's orbital are
define in its local coordinate system.
In the .struct file, the crystal is Orthorhombic with lattice vector
a,b,c and th
Thank u Dr Bhamu.
I want to know mostly about lower three points.
Kind regard
Dr rishi
On 4/25/16, Dr. K. C. Bhamu wrote:
> Dear Rishi
>
> I dont know about below input but at the top:
> 0.38314 (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0
> (unchanged) 120.0 (number of valence
Dear Sir,
Please suggest me steps used to install a Boltztrap package...
Thank you..
--
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
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On 4/25/2016 10:41 PM, Rajneesh Chaurasiya wrote:
Dear Sir,
Please suggest me steps used to install a Boltztrap package...
Thank you..
--
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
This is most easily clarified when looking into case.scf.
Below is an example, similar to yours:
As you can read, the requirement for PG 2/m is to have a 2||z, but in
the crystal this 2-axis is || to x. Thus the local coordinate system
must be such, that the local z-axis points into the cryst
Dear Peter Blaha:
Thanks a lot for your kind reply. I have got the ideal from your example
you give!
Best regards!
Y.J Xu
> -原始邮件-
> 发件人: "Peter Blaha"
> 发送时间: 2016年4月26日 星期二
> 收件人: "A Mailing list for WIEN2k users"
> 抄送:
> 主题: Re: [Wien] local coordinate direction
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