edu>
wrote:
> Please read the user guide, and use simple logic. This is not a
> question that a scientist should need help with.
>
> On Thu, Aug 25, 2016 at 8:34 AM, Soumen Bag <soumenkr...@gmail.com> wrote:
> > Thanks for reply
> >
> > I changed the case.in
p://MURI4D.numis.northwestern.edu
> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
>
> On Aug 25, 2016 07:11, "Soumen Bag" <soumenkr...@gmail.com> wrote:
>
>> Dear Experts,
>>
>> In my unit cell of
Dear Exparts,
I have following two question related to structure file.
1> my struct file for lattice F is constructed form 3 NONEQUI atoms and
using Fd3m space group. case.struct file contain 14 atom position, first
NONEQUI having multiplicity 2 and second having MULT=4. now i want to make
all
Dear Experts,
In my unit cell of Fe3O4 I have two NONEQUIV Fe atom. By default ISPLIT of
two atom are respectively 2 and 4. I need to see the partial dos of all the
d orbital, so i changed it manually to 5 for each atom. but when i did
init_lapw at point of x kgen structure get modified and
ay not solve the problem.
>
> On Sat, Aug 13, 2016 at 3:07 PM, Soumen Bag <soumenkr...@gmail.com> wrote:
> > Dear wien2k experts,
> >
> > I got following error while running "x lapw1 -p"
> >
> > starting parallel lapw1 at Sun Aug 14 01:26:54 I
Dear experts,
I have been trying to install Wien2k in cray. i am facing following error
while installed lapw1 with mpi parallelization.
ftn -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume
buffered_io -DFFTW3 -I/opt/fftw/3.3.4.0/x86_64/include -DParallel -c
modules_tmp_.F
Dear wien2k experts,
I got following error while running "x lapw1 -p"
starting parallel lapw1 at Sun Aug 14 01:26:54 IST 2016
-> starting parallel LAPW1 jobs at Sun Aug 14 01:26:54 IST 2016
running LAPW1 in parallel mode (using .machines)
*@: Expression Syntax.*
0.042u 0.838s 0:00.32 271.8%
lations is done in the
> individual steps.
>
>
> Am 29.12.2015 um 08:26 schrieb Soumen Bag:
>
>> Dear User and expert,
>>
>> I am doing GGA+U calculation of AFM NiO. I am using the structure file
>> given in SRC and NiO.inorb as mentioned in user guide.
>>
>>
&g
Dear User and expert,
I am doing GGA+U calculation of AFM NiO. I am using the structure file
given in SRC and NiO.inorb as mentioned in user guide.
my NiO.scf file showing gap around 3.7 ev but when i plot the dos gap is
showing around 1.3 ev. i used following steps for dos calculation.
x lapw1
PM, Elias Assmann elias.assm...@gmail.com
wrote:
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Hash: SHA1
Soumen,
On 06/05/2015 09:40 AM, Soumen Bag wrote:
This time i am getting '*Error in Vorb*' at second iteration. I
used following initializations switch.
You might try giving a little more
+U calculations must be done spin-polarized (runsp_c_lapw -orb).
It looks like you ran x orb instead of x orb -up (or x orb -dn) for
a spin polarized calculation.
On 6/1/2015 9:07 AM, Soumen Bag wrote:
Dear Wien2k experts,
I want to do LDA-U non magnetic calculation for SrVO3 using *LSDA
. [
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10650.html
]
On 6/5/2015 2:56 AM, Soumen Bag wrote:
I just wanted to learn the method,
Problem is sorted out. I had small mistake in indm file. This SCF cycle
was showing vec2old_lapw: Command not found and at the end Unmatched
Dear Wien2k experts,
I want to do LDA-U non magnetic calculation for SrVO3 using *LSDA*
correlation function. I am getting following error during *ord*
execution.
=
*end-of-file during read*, unit 10, file ~/SRVO/SRVO3.dmat
=
i used following
Dear Sir,
I want to do DFT calculation for Ce-Gamma without any symmetry of the
lattice i.e, at all k point in BZ. I used the following Structure file with
symmetry zero.
*Title
F LATTICE,NONEQUIV.ATOMS: 1225_Fm-3m
MODE OF CALC=RELA unit=bohr
9.75 9.75 9.75 90.00 90.00
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