Dear Siesta Users,
I want to know how to get the overlap and the Hamiltonian matrices from
the filename.HS file. I am not quite aware of the format in which it is
written, if someone could share their program with me i would be very
grateful.
thanks
swaroop
--
M.Sairam Swaroop
Theoretical
master to say 2 nodes, a siesta job still runs
on the master (I have excluded the master from the node list). Why is this
so.
thanks
regards
swaroop
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR,Jakkur
Bangalore-64
INDIA
the
workfunction.
thanks
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR,Jakkur
Bangalore-64
INDIA
hi all
I wanted to know how can i get the transiesta routine which the developers
want to integrate with the next version of siesta. Is there a way that
this package can be given independent of the siesta package.
thanks
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR,Jakkur
Bangalore-64
Hi siesta users
Can somebody share with me pseudopotentials for a dna calculations.
GGA level as discussed in a few latest PRB papers.
C,N,O and P
thanks
swaroop
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR,Jakkur
Bangalore-64
INDIA
S) $(INCFLAGS) $<
*
thanks
swaroop
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR,Jakkur
Bangalore-64
INDIA
Hi all
When i use the DM.initspin option in my calculations, i get the fermi
energy at 0, My questions are the following,
1. Is this the true fermi energy.
2. If it is not how do we obtain the true fermi energy.
thanks for your time
swaroop
--
M.Sairam Swaroop
Theoretical Sciences Unit
gles (23,13,12) (deg): 89.9959 90.0036
90.0243
outcell: Cell volume (Ang**3): 6014.4545
InitMesh: MESH =864000 x829440 x984150 = -460324864
InitMesh: Mesh cutoff (required, used) = 400.000 414.060 Ry
thanks
swaroop
--
M.Sairam Swaroop
Theoretical Sciences
gt;
> Best regards,
> Eduardo
>
> On 22/05/2008, at 11:20, M.Sairam Swaroop wrote:
>
>> Dear SIESTA Users,
>>
>> We are facing an annoying problem for CG runs on a HPMPI intel
>> machine.
>> The siesta job runs fine for the first CG step and th
Dear Eduardo
We have compiled siesta with a 64 bit compiler and we have allowed for a
variable cell CG minimization. siesta was able to diagonalize the
hamiltonian in the first CG step. We need these many k-points due to the
periodicity in the system. Are there any issues with variable cell
calcul
Dear Eduardo
After you mentioned i noticed tha the mesh does not change ... i have
grepped the "InitMesh: MESH =" from my output file and here is the output
InitMesh: MESH = 180 x 160 x 384 =11059200
InitMesh: MESH = 180 x 160 x 384 =11059200
InitMesh: MESH = 180 x 160 x
Dear Siesta Users
I would be glad if someone could share a GGA flavor pseudopotential for Ti
with me.
warm regards
swaroop
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR,Jakkur
Bangalore-64
INDIA
where the CG convergence of forces is not readily
achievable (eg, systems like ionic liquids). Or is this done to getting
information of the system which generally cannot be got form relaxation
runs.
I would be nice if someone could comment on this issue.
--
M.Sairam Swaroop
Theoretical Sciences
Dear Siesta Users
Cound someone share a tested vanadium pseudopotential (GGA flavor).
Thanks in advance
swaroop
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR,Jakkur
Bangalore-64
INDIA
correct.
regards
swaroop
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR,Jakkur
Bangalore-64
INDIA
that i can perform to solve this problem.
Thanks
Swaroop
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR,Jakkur
Bangalore-64
INDIA
flags, but if someone could point our the problem to us we
would be grateful.
Thanks
Swaroop
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR,Jakkur
Bangalore-64
INDIA
arch.make
Description: Binary data
cnt33au.out
Description: Binary data
cnt33au.fdf
Description: application/vnd.fdf
recommendations i
realize that there is no need to consider the 4f states into the valence
as they are deep in energy.
Thanks to you replies we have been able to generate the psp and now are
testing the efficiency of the psp.
Thanks a lot
Swaroop
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR
Dear Siesta Users
We are facing a seriuos problem with the generation of pseudopotential for
Bi. The atomic configuration of Bi is Xe 4f14 5d10 6s2 6p3 so to
incorporate the 4f and 5d into the valence we are using the following
input file to generate the pseudopotential.
pg Bismuth
Hi all
Could someone share pseudopotentials (LDA flavor) for Bi(Bismuth) and Fe.
Thanks
Swaroop
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR,Jakkur
Bangalore-64
INDIA
If this is the case could someone also comment whether this is the way the
calculations are performed in transiesta.
Thanking you
Sincerely
swaroop
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR,Jakkur
Bangalore-64
INDIA
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