Re: [Pw_forum] Error in davcio running head.x

2014-10-21 Thread Paolo Giannozzi
On Tue, 2014-10-21 at 18:22 +0200, Valentina Cantatore wrote: > The program stops with the error: > "Error in routine davcio (25): error while writing from file > "*/./out/_ph0/*.prd38". > > I had a similar problem with a calculation on a molecular system and > you suggested me to reduce the

[Pw_forum] Binding energy of Ti on Graphene oxide sheet

2014-10-21 Thread rajiv kumar
I was going through the paper "wang et. al. ACS nano Vol3, No.10, 2995-3000, (2009)" where the binding energy of Titanium on Graphene oxide (figure:3) was done using below mentioned formula: Eb (Ti) = E(GO) + E(Ti) - E(Ti/GO) Here I have a confusion, as for E(GO) some of the oxygen atoms are

Re: [Pw_forum] Convergence of Magnetization in Graphene Monovacancy Supercell

2014-10-21 Thread BARRETEAU Cyrille
Dear Haricharan Padmanabhan The magnetization asociated with a vacancy is known to converge very slowly. As you will see in the following detailed study: PHYSICAL REVIEW B 85, 245443 (2012) the 6x6 supercell in in fact very small... if you want to get your magnetization converged. 2d systems

[Pw_forum] Quantum Espresso for Solid-Solid interfaces?

2014-10-21 Thread daniel idukkala Idukkala
Hi All, I would like to know whether Quantum Espresso can be used to study the interfaces of a solar cell. Thanks in advance for the replies. Regards Daniel ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Error in davcio running head.x

2014-10-21 Thread Valentina Cantatore
Dear QE users, I'm here to ask again for your help because I have problems running head.x program. The program stops with the error: "Error in routine davcio (25): error while writing from file "*/./out/_ph0/*.prd38". I had a similar problem with a calculation on a molecular system and you

Re: [Pw_forum] nqx=1 in input but full grid in output

2014-10-21 Thread Lorenzo Paulatto
On 10/21/2014 04:49 PM, Roberto Gaspari wrote: EXX: grid of k+q point setup nkqs = 42 that is the grid for the Fock operator is as dense as the regular Monkhorst-Pack grid. Does all this correspond to an expected behavior of pwscf? Yes it does. Well, I think it does, you do not

Re: [Pw_forum] Issue while executing QE-5.0 GPU

2014-10-21 Thread Nisha Agrawal
Hi Filippo, As per your suggestion I ran the not-accelerated version of QE for same input data , it worked well for me. Following is the contents of make.sys file, used for QE GPU compilation. Please let me know what are the other details required to help me in this issue.

[Pw_forum] nqx=1 in input but full grid in output

2014-10-21 Thread Roberto Gaspari
Dear all, I am performing my first hybrid functional calculations with PWSCF. I was trying to simulate a quite large system (24 at/unit cell volume=2082.0010 a.u.^3) on a large machine (CINECA-Fermi). The scf appears quite slow so I was trying to test the convergence of the grid density for

[Pw_forum] electric field

2014-10-21 Thread Nossa, Javier
Hi, I am doing an optimization including an external electric field using the SVN pwscf. I am getting the following error after the first iteration of the second scf geometry: extrapolated charge 192.39606, renormalised to 189.0 Atomic wfc used for LDA+U Projector are NOT

Re: [Pw_forum] Band structure calculation with external electric field.

2014-10-21 Thread plgong
Dear Barnali Bhattacharya, I think you can fully relax (vc-relax) the structure without the field firstly to get the optimized result. Then, you can just relax adding the field. Lastly, it needs to test the results before and after adding field in your bands calculation. Best wishes P. L.

Re: [Pw_forum] Convergence of Magnetization in Graphene Monovacancy Supercell

2014-10-21 Thread Lorenzo Paulatto
On 10/21/2014 10:43 AM, Haricharan Padmanabhan wrote: > Clearly, the flat bands at the Fermi level are causing trouble > depending on whether they've been bumped slightly above or below the > Fermi level, due to inadequate k-point sampling in different > calculations. How can I fix this

Re: [Pw_forum] Electric field in silicene

2014-10-21 Thread plgong
I think the Ecut is small. Did you test the its convergence to total energy? Otherwise, your large electric field maybe lead to the convergence harder. Try large Ecut and small field, good luck! 在2014-10-21 18:11:15，plgongplg...@theory.issp.ac.cn写道： Dear all, I am wanting to get the Dos of

[Pw_forum] Band structure calculation with external electric field.

2014-10-21 Thread Barnali Bhattacharya
Dear QE user, I am a new user of QE. I want to calculate the band structure of bi-layer graphene by employing external electric field. I have done the scf calculations without electric field, then again did the scf calculation with an electric field included in the z-direction (efield_cart (1)

[Pw_forum] Electric field in silicene

2014-10-21 Thread siham Sadki
Dear all, I am wanting to get the Dos of silicene under the effect of an external electric field. I have done the scf calculations without electric field , then again did the scf calculation with an electric field included in the z-direction (with value 0.008ua). But the convergence is not

[Pw_forum] Convergence of Magnetization in Graphene Monovacancy Supercell

2014-10-21 Thread Haricharan Padmanabhan
Dear Quantum ESPRESSO users, I am attempting to estimate the value of the magnetism in Graphene with a mono-vacancy, using supercells of different sizes. Some background - - One would expect (from literature) the magnetism to converge to around 1.5 bohr magnetons (uB) as the supercell size is