gt; Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>> Subject: Re: [Wien] LAPW0 error using mBJ potential
>>
>> Thank you very much for the explanation.
>>
>&
: Wed, 19 Apr 2017 17:19:35
From: Marcelo Barbosa <marcelo.b.barb...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] LAPW0 error using mBJ potential
T
o Barbosa wrote:
>
>> Date: Wed, 19 Apr 2017 14:02:43
>> From: Marcelo Barbosa <marcelo.b.barb...@gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at&
Dear Prof. Tran,
The file case.vrespsum was ok but the file case.r2v was empty.
Therefore, I checked the file case.in0 and saw that I had the option N2RV
instead of R2V (after running init_mbj_lapw).
Changing this option, everything worked ok.
After several trials, I found out what happened.
I
Dear Sirs,
I did a simulation using a simple cell of Ga2O3 with the PBE functional and
then I applied the mBJ potential to get a better band gap and density of states.
This simulation ran without problems.
Then, I decided to simulate a supercell of Ga2O3 with size 1x3x2 and changing
one of the
Dear?support,
I tried to calculate the mBJ potential for GaAs in in zinc-blende structure. I
got the following error msg in LAPW0
hup: Command not found.
LAPW0 END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
lapw0 0804BA12 c3fft_1_ 119
It looks like you are using the fftpack in Wien2k 12.1. Set your
compile options to use fftw3 instead (or apply the fftpack patch).
Search the mailing list archive about the problem.
On 1/28/2013 1:00 AM, Jameson Maibam wrote:
Dear support,
I tried to calculate the mBJ potential for GaAs in
gsabo at crimson.ua.edu
*To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
*Sent:* Monday, 28 January 2013 1:40 PM
*Subject:* Re: [Wien] LAPW0 error
It looks like you are using the fftpack in Wien2k 12.1. Set your
compile options to use fftw3 instead (or apply the fftpack
Hi, everyone,
I am running Wien version 12.1 with operating system Linux, fortran compiler
ifort 11.1 and mkl11.1. I am trying to use different functionals (LDA, GGA,
meta-GGA, hybrid functionals) to calculate electron density for pure Cu. The
calculation is successful for any GGA functional. But
As previously discussed on the mailing list
(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017529.html),
there is an array handling problem in the fftpack routine. You should
be able to remove the error by using the fftw3 (or older fftw2) library
instead.
On 9/9/2012 2:04 PM,
Hi Laurence, Peter and all Wien users,
Thanks for suggestion.
Actually dstart -up/dn was missing in optimize.job script.I have added these
two and now it works without any problem.
Regards.
Swati
Peter Blaha pblaha at theochem.tuwien.ac.at wrote:
He was saying that a previous runsp
Hi Peter and all Wien users,
Thanks for your help and sorry for late response. Will you help once
more please? I want to calculate spin-polarised hematite. Its normal scf is
o.k. But problem is in volume optimization. I have edited optimization. job
script- by changing run_lapw to
Please do the following:
1) Do grep -e :IFFT *.scf0 and keep the result in a file.
2) Change the 3rd line of your case.in0 so it reads
-1 -1 -12.00min IFFT-parameters, enhancement factor
3) Run lapw0 by itself (i.e. x lapw0 or x lapw0 -p).
4) Again do grep -e :IFFT *.scf0 and keep the
He was saying that a previous runsp for this case conveges without problems.
So either the changes in optimize.job were wrong (dstart -up/dn missing?;
complex
case, which needs -c ??) or the generated struct files are wrong
(diff the generated and original struct file. Do you have symmetry
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