Re: [Pw_forum] (no subject)

2016-01-05 Thread Nasrin zekavat falak 
Hi dear
 pleaz ,Full symmetry of the hexagonal structure to send me.
Thank you.

>
>
>
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[Pw_forum] Regarding adsorption of metal atoms in graphene

2016-01-05 Thread Kondaiah Samudrala 
Dear all,

I am very new to doing calculations for adsorption of metal atoms with 2D
materials(For e.g. graphene with metal atoms).

If someone have any tutorials or specific path to prepare the ATOMIC
POSITIONS and IBRAV for the these type calculations in PWSCF,  please
suggest me.

Thanks in advance

with best regards
S. Appalakondaiah
Researcher
HINT, SKKU
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[Pw_forum] Ecutwfc question

2016-01-05 Thread Alan J. R. Ambrozio 
I Have a simple question about relaxation. I'm working with a supercell of
216 atoms, an amorphous (carbon + hydrogen) material. The obtained results
for energy were as follows:

Ecut(Ry)   Total EnergyTotal Energy/atom Total force Ry/A
   40  -2350.90316498-10.88381094  0.087283
   60  -2353.20485284-10.89446691  0.076404
   80  -2353.33194348-10.89505529  0.077286
  100  -2353.41150563-10.89542363  0.077982
  120  -2353.42860197-10.89550278  0.078147
  140  -2353.43026886-10.89551050  0.078132
  160  -2353.43072890-10.89551263  0.078139
  180  -2353.43180533-10.89551761  0.078163
  200  -2353.43250424-10.89552085  0.078150


I'd like to perform NMR calculations using GIPAW,  could someone help me,
 what is the best  ecutwf to use (accuracy + computational time)?  I'm
using these pseudopotentials
  C.pbe-tm-gipaw.UPF
  H.pbe-tm-gipaw.UPF

Thank very much.





-- 
Alan J. R. Ambrozio
Visitant PhD student
Room E19-722
Massachusetts Institute of Technology
857 316-8562
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[Pw_forum] Fwd:

2016-01-05 Thread Joydev De 
-- Forwarded message --
From: Joydev De 
Date: Tue, Jan 5, 2016 at 5:26 PM
Subject:
To: q-e-develop...@qe-forge.org


Dear developers,

 I want to calculate the total charge from the ildos output file. But the
charge is not equal to system charge. I think there is any normalization
factor. Is it right? What is the normalization factor?

Regards
Joydev De
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Re: [Pw_forum] Set up difficulties

2016-01-05 Thread Paolo Giannozzi 
On Sat, Dec 26, 2015 at 1:04 PM,  wrote:

Compiled with no errors using "make all"
> [...]

Run of any pw check program failed , missing pw.x
>

so there is an error in either compilation or linking.

pw.x compiled with many warnings about missing includes ( see below)
>

those warnings are harmless

  Several questions
>   1) Am I safe to run ( for learning and testing purposes ) or need to
> adjust the build?
>

if you explain why the first attempt didn't succeed, we can try to fix it.


>   2) What do I need to do to recompile pw.x for parallel architecture
> later ( other than to have ELPA predecessor installed )
>

run ./configure again, "make clean", make what you need


>   3) Are there other dependencies not constructed by "make all "in other
> functional modules ?
>

"make all" makes all it promises to do. For parallel execution, you need a
properly set up parallel compiler and libraries, though.

Paolo
-- 
Paolo Giannozzi, Dip. Matematica Informatica e Fisica,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] (no subject)

2016-01-05 Thread ilahi asma 
Hello all,I'm studing The LiF(001) fcc structure. I try to stabilize my system 
but my problem is always when I run a job to calculate the K-point 
{(441),(661),(881)} convergence, this  calcul does  not converge.In the scf 
output, I always found this sentence "convergence NOT achived after 100 
iterations : stoping"can you help me ???
Best regards.

 
 Ilahi Asma ,
 phone number:
 216 95 604 127
 Phd.student,
 UR "Physical Properties of Heterostructures ",
 PhysicsDepartment,Faculty of Sciences Tunis,
 Campus University, 2092 Manar, Tunis,Tunisia.
 
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