.
Even for U=6 eV there is no band-gap.
Can anyone please help me in resolving this issue? I have tried my best but
didn't understand where is it wrong. I am looking forward for some
suggestions. Please help me out. Here is the attached .fdf file.
On Fri, Nov 25, 2016 at 9:28 PM, Anju Saroha
Sorry I forgot to attach the input file. I am attaching the FeO.fdf file
herewith. Please find the attachment.
On Fri, Nov 25, 2016 at 9:11 PM, Anju Saroha wrote:
> Hi all,
>
> I am using siesta-trunk-527. I did a test run on FeO to check the
> installation. But I have encounte
--
Anju Saroha
Research scholar
IIT Madras
Chennai-600036
India.
BANDS-#
COOP.Write .true.
WFS.Write.For.Bands.true.
#---END-OF-FILE---#
Thanks in advance. I am looking forward for suggestions.
--
Anju Saroha
Research Scholar
Department of Physics
IIT Madras
Ch
and I need to plot the PDOS for t2g
> and eg of Ni- 3d orbital. As far as I know we can either plot for complete
> 3d i.e all m values or each individual m values.
> > I need to know how we can plot it for eg and t2g separately.
> >
> > Looking forward for some hints in the dir
Thanks Leone Carmo Garcia.
On Sat, Jul 16, 2016 at 9:45 PM, leoqmc . wrote:
> Dear Anju Saroha,
>
> I think MPROP program can solve the problem.
>
> Regards,
>
> Leone Carmo Garcia
>
> 2016-07-16 12:54 GMT-03:00 Anju Saroha :
>
>> Dear siesta users,
>>
some hints in the direction. Thanks in advance.
Regards
--
Anju Saroha
Research Scholar
Prof. M. S. Ramachandra Rao and
Dr. B. Ranjit Kumar Nanda's group
Department of Physics
IIT Madras
Chennai-600036
anyone faced it
before?
Thanks and regards
--
Anju Saroha
Research Scholar
Prof. M. S. Ramachandra Rao and
Dr. B. Ranjit Kumar Nanda's group
Department of Physics
IIT Madras
Chennai-600036
udy on JURECA the gfortran worked
> well, so this could be a wise alternative to ifort.
>
> best
> Z
>
>
>
> On Fri, Jul 1, 2016 at 9:54 AM, Anju Saroha wrote:
> > Thanks a lot Zeila Zanolli. We don't have Intel 2015. What about Intel
> 2011,
> > is this versi
//workshop.etsf.eu/
> >
> > NanoteC16
> > Carbon Nanoscience and Nanotechnology
> > 31 August - 03 September 2016, Trinity College Dublin, Dublin, Ireland
> > website: http://nanotec-conference.net/
> >
>
error before? Please help me in resolving the
issue.
Looking forward for an help.
Thanks and regards
Anju Saroha
On Tue, Jun 28, 2016 at 3:34 PM, Nick Papior wrote:
> Please follow these instructions so that we may be able to help you:
>
> https://answers.launchpad.net/siesta/+faq/2779
Dear Nick,
Same error is coming with the new version also. What can be a possible way
out?
On Tue, Jun 28, 2016 at 2:35 PM, Anju Saroha wrote:
> Thanks a lot Nick.
>
>
> On Tue, Jun 28, 2016 at 2:28 PM, Nick Papior wrote:
>
>> No, currently LDA+U is only in the trunk
Thanks a lot Nick.
On Tue, Jun 28, 2016 at 2:28 PM, Nick Papior wrote:
> No, currently LDA+U is only in the trunk series.
>
> 2016-06-28 10:49 GMT+02:00 Anju Saroha :
>
>> Dear Nick,
>>
>> That's true. Still may I know whether U is there in any series?
&
Dear Nick,
That's true. Still may I know whether U is there in any series?
Thanks
On Tue, Jun 28, 2016 at 2:13 PM, Nick Papior wrote:
> Please, remark that the trunk version is a development version and it
> should be treated as such. :)
>
> 2016-06-28 10:33 GMT+02:00 Anju S
Dear Nick,
I need to know whether only siesta trunk has LDA+U implementation or any
series also have it?
On Tue, Jun 28, 2016 at 2:03 PM, Anju Saroha wrote:
> Dear Nick,
>
> I have understood it. Now only I have checked. Thanks a lot.
>
>
>
> On Tue, Jun 28, 2016 at
Dear Nick,
I have understood it. Now only I have checked. Thanks a lot.
On Tue, Jun 28, 2016 at 1:59 PM, Nick Papior wrote:
> Please follow this site for the trunk version
> https://launchpad.net/siesta
> Currently, 526 is the latest version.
>
> 2016-06-28 10:24 GMT+02
tation.
>
> If siesta still exhibits an error, please follow the steps explained here:
> https://answers.launchpad.net/siesta/+faq/2779
>
>
> 2016-06-27 21:18 GMT+02:00 Anju Saroha :
>
>> Dear siesta users,
>>
>> I have installed siesta-trunk-515 using intel-
0411C Unknown
Unknown Unknownlibc.so.6 7F0CDA0B7C36
UnknownUnknownUnknownsiesta
00404019 Unknown Unknown Unknown*
Here I am *attaching the arch.make file*.
I am looking forward for a help. Thanks in advance.
Regards
--
Anju S
Hi
I have figure out the issue.
Thanks.
On Sat, Jun 25, 2016 at 10:16 AM, Anju Saroha wrote:
> Dear Siesta users,
>
> I am using siesta-trunk-515 and in that I tried a test run for *Fe using
> U parameter*.
>
> While running, it is giving an error *"not enough she
x53DB1D in __ldau_specs_MOD_read_ldau_specs
#5 0x44BFAE in initatom_
#6 0x4B68A3 in __m_siesta_init_MOD_siesta_init
Best regards
--
Anju Saroha
Research Scholar
Department of Physics
IIT Madras
Chennai-600036
India.
Dear Zeila Zanolli,
Thanks a lot for sending me the link.
Regards
On Mon, Jun 13, 2016 at 3:01 AM, Anju Saroha wrote:
> Dear Javier,
>
> In the link which you have send, if I am going to the trunk link, it is
> showing as Trunk has no download files.
> Sorry to bother you thi
Dear Javier,
In the link which you have send, if I am going to the trunk link, it is
showing as Trunk has no download files.
Sorry to bother you this much but I am so helpless in the case that I have
no other option except to ask you.
Regards
On Mon, Jun 13, 2016 at 2:39 AM, Anju Saroha wrote
send me the name of the trunk version. I am
not seeing any released version of trunk other than trunk-462.
Thanks and regards
On Mon, Jun 13, 2016 at 2:17 AM, Anju Saroha wrote:
> Thanks Javier.
>
>
> On Sun, Jun 12, 2016 at 11:32 PM, Javier Junquera <
> javier.junqu..
t; I am really helpless in this situation, please suggest me a solution.
>
> Thanks and regards
>
>
> On Fri, Jun 10, 2016 at 11:44 PM, Anju Saroha wrote:
>
>> Dear Javier,
>>
>> Please direct me a way for one more problem, i.e, whether the
>> installation command
through the complete manual but I didn't find anything related to U
parameter.
I am really helpless in this situation, please suggest me a solution.
Thanks and regards
On Fri, Jun 10, 2016 at 11:44 PM, Anju Saroha wrote:
> Dear Javier,
>
> Please direct me a way for one mor
-4.0-b2 also.
Thanks and regards
Anju Saroha
On Fri, Jun 10, 2016 at 10:28 PM, Anju Saroha wrote:
> Dear Javier, thanks a lot for your valuable suggestion. I will install
> this new version.
>
> Regards
>
> On Fri, Jun 10, 2016 at 8:15 PM, Javier Junquera <
> javier.j
n? Is there any other version of SIESTA which
> has included the U parameter in it?
>
> All sort of suggestions are welcome.
>
> Thanks and regards
> --
> Anju Saroha
> Research Scholar
> Department of Physics
> IIT Madras
> Chennai-600036
> India.
>
>
>
LDA+U).
Can somebody please suggest a way out of the problem? Is there any problem
with siesta-ldau-308 version? Is there any other version of SIESTA which
has included the U parameter in it?
All sort of suggestions are welcome.
Thanks and regards
--
Anju Saroha
Research Scholar
Department of
Thanks a lot Alberto Garcia for your valuable suggestion.
Regards
Anju Saroha
On Thu, Mar 3, 2016 at 2:57 PM, Alberto Garcia wrote:
>
> On 03 Mar 2016, at 05:02, Anju Saroha wrote:
>
> > Dear Siesta users
> >
> > I am a new user of Siesta and using siesta-trunk
ks in advance.
Regards
Anju Saroha
--
0.001 0.002 0.001
mulliken: Qtot = * 8.000*
Can somebody please help me in knowing why the total population in "
*overlap* *population between atoms*" and in "*atomic and orbital
populations*" are different. All suggestions are welcome. Thanks in
advance.
--
Anju Saroha
anual.
>
> On 30 Jan 2016, at 11:35, Anju Saroha wrote:
>
> > Hi to all,
> >
> > I am having a doubt in plotting charge density in 3D mode. I tried using
> DENCHAR utility program. I want to know how one can plot charge density in
> some specific energy ra
the
energy range.
I am looking forward for the help. Thanks a lot in advance.
--
Anju Saroha
Research Scholar
Department of Physics
IIT Madras
Chennai-600036
India
33 matches
Mail list logo
