Read eg prl by scandolo baletto on e- in ice, and the
> mauri approach for self-interaction corrections in this case.
>
> Sent from a tiny keyboard... Contact info:
> http://theossrv1.epfl.ch/Main/Contact
>
> On 22 Dec 2017, at 13:33, Narendranath Ghosh <ghosh.nare...@gmail.com&
ement de Chimie, Paris
> Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
>
>
>
> On Tue, 19 Dec 2017, Narendranath Ghosh wrote:
>
> Dear all
>>
>> I am relaxing a system of 128 water molecule with extra electron.The
>> force is fluctuating eve
Dear all
I am relaxing a system of 128 water molecule with extra electron.The force
is fluctuating even after bfgs steps = 48.
*Input:*
calculation='relax',
outdir='/share_home/hpc/NEGATIVE_HYDRATED_ELECTRON/OUTPUT',
prefix='water-128-negative',
Dear Friends
Recently I have been working on the propane oxidation on oxygen terminated
h- Boron nitride nano sheet .
For this
I have kept propane molecule 3.7 Armstrong apart from the o-terminated
side and relax the whole structure as depicted in the Fig-S11 in *Supporting
information of
iki.fi/~apsi/
> Ecole Normale Supérieure (ENS), Département de Chimie, Paris
> Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
>
>
>
> On Fri, 5 May 2017, Narendranath Ghosh wrote:
>
> Dear all!
>>
>> I am currently trying to optimize a Fe-111 surfac
keep into
> account
> > > the possibility that the cluster surface reconstruct, and you should
> > > anticipate reconstruction trends by lplacing the atoms nearer to the
> > > expected
> > > final positions. It could be a very difficult task, look at the
&
Dear all!
I am currently trying to optimizing a Pb180Se180 cluster using QE.
But after 83 iterations it didn’t get converged.
*Input *
calculation='relax',
outdir='/staging/op/NAREN_USC/PbSe_360_FINAL_based_Pb68Se68/OUTPUT',
prefix='PbSe-360',
gt; (ecutfock, can be reduced from its default value 4*ecutwfc with little loss
> of accuracy)
> 4. Experiment with smaller systems.
>
> Paolo
>
> Il 10/ago/2016 09:01 PM, "Narendranath Ghosh" <ghosh.nare...@gmail.com>
> ha scritto:
>
>> Dear *Dario* thank y
University of Gour Banga*
*Department of Computational Physics *
*Malda-732102*
*India*
On Wed, Aug 10, 2016 at 1:19 PM, Narendranath Ghosh <ghosh.nare...@gmail.com
> wrote:
>
>
> On Wed, Aug 10, 2016 at 12:34 PM, Paolo Giannozzi <p.gianno...@gmail.com>
> wrote:
&g
Dear all
I could not complete my last PBE0 "scf" job containing 434
atoms (CNT+Fullerene). The job could not stop but still running without
writing any more in the output file. These lines are written in the output
34 hours ago .I have tried it twice but I found same thing.
>>> In the case of PBE0 the type of pseudopotential will have a stronger
>>> effect on the final result.
>>> For purely esthetic reasons, if your previous calculations didn't take
>>> too long you could redo them with norm-conserving pseudopotentials and
>>> confir
d at PBE level with US pseudos and a gap obtained at PBE0
> level with NC pseudos.
> Best,
> Dario
>
>
>
> On Fri, Aug 5, 2016 at 3:44 PM, Narendranath Ghosh <
> ghosh.nare...@gmail.com> wrote:
>
>> Dear Dario
>>
>> Thank you very much for your suppor
d functional calculation on a CNT+Fullerene system might
> be rather challenging.
> Best,
> Dario
>
> On Wed, Aug 3, 2016 at 11:16 AM, Narendranath Ghosh <
> ghosh.nare...@gmail.com> wrote:
>
>> Dear all
>>
>>After optimizing a syste
Dear all
After optimizing a system "CNT+Fullerene" with "PBE" I
am trying to calculate "scf" calculation with "PBE0" hybrid functional
using NC Pseudopotential.
In output file I found "*convergence has been achieved in 15 iterations" *But
the job was not finished even after
Dear all
I have calculating CO2 adsorption on Au-25 nano cluster. I
done the following steps.
1. Optimized Au25 cluster
2. Optimized CO2 molecule
3. Adsorbed CO2 at different positions on the cluster.
In the third step 1.Can I allowed to
--- Original ------
> *From: * "Narendranath Ghosh"<ghosh.nare...@gmail.com>;
> *Date: * Fri, Jul 22, 2016 02:17 AM
> *To: * "pw_forum"<pw_forum@pwscf.org>;
> *Subject: * [Pw_forum] MD trajectories in NVE and NVT condition
>
> Dear all
>
Dear all
After successfully optimize a system (CNT+Fullerene) with 424
no of carbon atoms, I am trying to get a 2 pico-second trajectory
using *Andersen
thermostat*.
What actually indicate that my system is achieved in equilibrium
with the desired temperature (T=300 K)
Dear All
In QE which flags allowed one to get MD trajectories in *NVE *
condition
Best regards
*Narendra Nath Ghosh*
*Research Associate*
*University of Gour Banga*
*Malda-732102*
*India*
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Dear all
After successfully optimize a system (CNT+Fullerene) with 424
no of carbon atoms, I am trying to get a 2 pico-second trajectory
using *Andersen
thermostat*.
What actually indicate that my system is achieved in equilibrium
with the desired temperature (T=300 K) as
Dear all
After successfully optimize a system (CNT+Fullerene) with 424
no of carbon atoms, I am trying to get a 2 pico-second trajectory
using *Andersen
thermostat*.
What actually indicate that my system is achieved in equilibrium
with the desired temperature (T=300 K) as
Dear Sir,
After successfully optimize a system (CNT+Fullerene) with 424
no of carbon atoms, I am trying to get a 2 pico-second trajectory using
Andersen thermostat with “HPC USC server”
But unfortunately all the jobs terminates with an error
“davico error #15”
Next I
Dear Sir,
I Dr. Narendra Nath Ghosh have been trying to complete a
project with QE+ PYXAID interface. After successfully optimize a system
(CNT+Fullerene) with 424 no of carbon atoms, I am trying to get a 2
pico-second trajectory using Andersen thermostat with “HPC USC
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