Dear Prof. Blaha and wien2k users,
I already wrote in my previous mails regarding optic
problem is solved. Now optic is running and without xmcd option it gives me
Re and Im matrix elements in case.symmat* . However, optic program
somehow is not reading the XMCD line and not wr
It looks like it is reading the XMCD line in case.inop just fine,
because I see "XMCD selected for atom 1 L23" in the output
below for "x optic".
As it says in section "8.17 OPTIC (calculating optical properties)" of
the WIEN2k 14.2 usersguide on page 164, the matrix elements for XMC
Thanks Gavin Abo. As I see from the output files case.symmat1up and
case.symmat1dn contains right and left columns. But the matrix elements Re
and Im parts should be written in case.symmatup/dn files. If I put number
of column 3 it should write three columns data in case.symmatup/dn. Also in
usergu
Did you try without the parallel version of WIEN2k?
If the calculation is fast it will be an easy way to figure out if the problem
is related to "optic program" or its parallel version. Indeed, the last step of
the parallel version of optic program is to gather all the data and I remember
th
You need spin-orbit coupling for xmcd
Am 14.05.2015 um 20:58 schrieb Santu Baidya:
Dear Prof. Blaha and Wien2k users,
I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating
xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct
file. The did normal
Dear Prof. Blaha,Gavin Abo andXavier Rocquefelte*,*
Thank you for your suggestions. As you see from my previous
mail I first did GGA+U+SO calculation for XMCD of Co L23 edge.
It did not work and I moved to GGA+U cal.
I first did scf calculation under GGA+U+SO. then ran these comm
You cannot do XMCD without spin-orbit coupling.
You NEVER added a line with lapwso in your description of what you
actually did and also the lapw2 step (-fermi) is missing.
Please check carefully the UG and previous posts on the EXACT sequence
of commands.
If this does not help, send us the
An additional comment:
I have seen that input conversion error before when IPRINT in case.inc
was set to 1 for only "some" atoms. Setting IPRINT = 1 for "all" atoms
in the case.inc file seemed to remove the error.
On 5/15/2015 1:23 AM, Peter Blaha wrote:
You cannot do XMCD without spin-orbi
Dear Gavin Abo,
Thank you for your suggestions. I shall try this and see if it can remove
the error.
Thanks again,
Santu Baidya
On 15 May 2015 at 20:33, Gavin Abo wrote:
> An additional comment:
>
> I have seen that input conversion error before when IPRINT in case.inc was
> set to 1 f
Did you set IPRINT=1 in case.inc (and rerun lcore) ??
Check the content of the file CoO.corewfup
---
forrtl: severe (64): input conversion error, unit 35, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/test/CoO/CoO.corewfup
--
P.Blah
Dear Prof. Blaha,
Thank you for your suggestions. I just checked with IPRINT=1 in case.inc
and run the command :
runsp_lapw -c -orb -so -dm -s lapw1 -e lcore
I see only case.corewfup is written like:
5 core states for this atom
CORE STATES = 1S CORE ENERGY= -556.944185523 Ry
If you look into your own log file, you can see that
> (runsp_lapw) options: -c -orb -so -dm -s lapw1 -e lcore
Fri May 15 09:57:51 CEST 2015> (x) lapw1 -up -c
Fri May 15 09:58:48 CEST 2015> (x) lapw1 -dn -c
Fri May 15 09:59:47 CEST 2015> (x) lapwso -up -orb -c
Fri May 15 10:00:37 CEST 2015> (x)
Dear Prof. Blaha,
Thank you very much Prof. now it works. I did manually x lcore -dn and
now optic run.
Thank you very much for your help.
Thanking you and with regards,
Santu Baidya
On 18 May 2015 at 17:20, Peter Blaha wrote:
> If you look into your own log file, you can see that
>
In the runsp_lapw script of WIEN2k 14.2, there is:
lcore:
...
total_execlcore -up #line 738
...
total_execlcore -dn #line 742
Since total_exec calls teststop when "lcore -up" finishes, I think it
never continues with "lcore -dn". Any ideas on how to best fix it so
that "x lcore -dn" d
I have changed the docu in the UG and do not recommend anymore usage of
runsp -e lcore.
Instead the actual necessry sequence of lapw1 -up/dn, lapwso -up, lapw2
-so -fermi -up/dn and lcore -up/dn is specified.
On 05/18/2015 03:28 PM, Gavin Abo wrote:
In the runsp_lapw script of WIEN2k 14.2, th
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