All,
First off, thank you all for your help. I did go in and replace that file
in SRC_lapwso and then recompiled. I still had some issues, but it seems
that including the -eece flag has resolved the issues.
Thanks so much,
Matt
___
Wien mailing list
Looking at the vector files, it appears as though the sto.vectorup is about
595.9 MB and the sto.vectorsoup is about 305.9 MB, so I don't know whether
or not the size of the file is the issue. I have, however noticed that
sometimes the compiler gives this issue. I recently had the 2018 compilers
As was discussed before on the mailinglist:
When using a more recent ifort version (don't know exactly, probably
since 2016 ?), you should replace
get_noat.f in SRC_lapwso by a modified version (attached) and recompile.
Regards
On 04/12/2018 02:36 PM, Matthew D Redell wrote:
Hello,
I am
While I don't know the solution to that error, I can provide some comments.
If I remember correctly, I think the "error during read" means one of
two things. Either the stoso.vectorsoup was partially written in the
previous scf step or the stoso.vectorsoup was fully written but the
lapw2
I will not comment on the physical validity of adding oxygen vacancies to
STO surfaces.
I will say that correcting the over bonding of Ti-O with -eece is more
important than -so
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has
Hello,
I am currently trying to run a calculation in WIEN2k v17.1 on CentOS7 with
Intel Parallel Studio XE 2017.6.064. I have been studying supercell
structures of SrTi O3 with oxygen vacancies on the surface. I am able to
run the calculation without spin orbit coupling just fine, but when I go
I don't see a save_lapw step between runsp_lapw -p and initso_lapw
[
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05130.html
]. Without save_lapw, maybe there is some mixing of non-SO and SO files
that lead to the error, because when I started with just your struct
file
Dear Prof. Blaha,I used Wien2k_14.2 to calculate the electronic structure of LaSbTe3 with the spin polarized case and SOC. Thestandardflow is:init_lapw -b -sp -numk 2500runsp_lapw -pinitso_lapwrunsp_lapw -p -soThe “runsp_lapw -p" can normallyfinish, but the "runsp_lapw -p -so" always gives a error
Not with this information.
On 10/29/2014 09:46 AM, Wanxiang Feng wrote:
Dear Prof. Blaha,
I used Wien2k_14.2 to calculate the electronic structure of LaSbTe3 with
the spin polarized case and SOC. The standard flow is:
init_lapw -b -sp -numk 2500
runsp_lapw -p
initso_lapw
runsp_lapw -p -so
Hello,
I'm working on a magnetic compound . I do the SCF (runsp_lapw) and it went
well. Then to calculate the DOS, I executed the command ''x lapw2-qtl'' but
I have this error in lapw2 !! :
Error in LAPW2
'LAPW2' -can't open unit 18
'LAPW2'filename :
You must run add -up and -dn to your command.
Regards,
--
Eamon
On Mar 28, 2014, at 10:15 AM, ben amara imen imen.benama...@gmail.com
wrote:
Hello,
I'm working on a magnetic compound . I do the SCF (runsp_lapw) and it went
well. Then to calculate the DOS, I executed the command
I don't know if -almd and -band works properly together. Never tried.
In any case, check your lapw2.def and case.in2(c) file. The -band option
should change TETRA to ROOT and ALSO set QTL (instead of TOT or FOR) in
case.in2.
If the Fermi-method is still TETRA, it stops since it finds out that
I work on supercell.when i optimize the cell's volume , the following error
appears:
Error in LAPW2
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND :
0.46445
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND :
51.69435
'FERMI' - ENERGY
Either NUME in SRC_lapw1/param.inc is too small ???
Or change the k-mesh
or the FERMI method (TEMPS)
Am 11.05.2012 13:45, schrieb ben amara imen:
I work on supercell.when i optimize the cell's volume , the following error
appears:
Error in LAPW2
'FERMI' - EFERMI OUT OF ENERGY RANGE
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