Re: [Pw_forum] Pseudopotential for indium

16x16x16=288 120 1200 PAW rel+SOPZ3.1647 x 4.9076 The best result is the last one. So the PAW of In is very hard (!) and need a huge amount of k-points… This is the first time I see this problem with a PAW PSP of the library… Thank you all for your hints. Pascal Pasca

Re: [Pw_forum] Pseudopotential for indium

50 Ry Ecutrho=500 Ry, 8x8x8 kpts=40 kpts With these parameters c improves substantially (1.4% off) but a and c worsen a bit (5% off). I am running a test with more kpts first. In a second step I will increase Ecut and Ecutrho and will report to the forum. Pascal Pascal Boulet — Profess

Re: [Pw_forum] Pseudopotential for indium

The amazing thing is that I get more or less the same result with HGH NC pseudopotential of QE website library with Ecut=150 Ry and Ecutrho=600 Ry: 3.2213 x 3.2213 x 5.3194 Best, Pascal Boulet — Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY Aix-Marseille University - ST JEROME

Re: [Pw_forum] Pseudopotential for indium

, especially when converging stress > > Cheers > > -- > Lorenzo Paulatto > Written on a virtual keyboard with real fingers > > On Dec 6, 2017 18:32, "Pascal Boulet" wrote: > Dear all, > > We are working on some In-containing semiconductors M(1-x)I

[Pw_forum] Pseudopotential for indium

7219 !total energy =-821.46750731 Ry total stress (Ry/bohr**3) (kbar) P= 0.30 Pascal Boulet — Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Té

Re: [Pw_forum] Physical meaning of two imaginary phonon frequencies at NEB saddle point and Transition State Theory

. HTH, Pascal Pascal Boulet — Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://madirel.univ-amu.fr

Re: [Pw_forum] How to calculate Mean Square Displacement (MSD)

Hello, Yes, you should account for periodic boundaries and fold back images. Details and algorithms can be found in: Computer Simulation of Liquids'' by M.P. Allen and D. Tildesley Clarendon Press Oxford 1987. Best, Pascal Boulet — Professor in computational chemistry - DEPA

Re: [Pw_forum] Big Bugs in PDOS calculations for Quantum Espresso 5.1

results with these options…(?) HTH, Pascal - Pascal Boulet - Professor - DEPARTEMENT OF CHEMISTRY Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://madirel.univ-amu.fr

[Pw_forum] Parallelism

ecut=48.00 Ry beta=0.20 Davidson diagonalization with overlap). Are the above settings wrong? Or should we just use more processors? Could the openmp option be useful in this case? Thank you for your hints, Best, Pascal - Pascal Boulet - Professor - DEPARTEMENT OF CHEMISTRY Aix

Re: [Pw_forum] Quantum Espresso

- Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/annuaire - Email : pascal.bou

Re: [Pw_forum] Quantum Espresso

- Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/annuaire - Email : pascal.bou

Re: [Pw_forum] building surfaces using gdis

Hello, You can try with VESTA: http://jp-minerals.org/vesta/en/ HTH Pascal - Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http

Re: [Pw_forum] Figure of merit(ZT)

ion, so we know whom we are discussing with. Best regards Pascal - Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://madirel.u

Re: [Pw_forum] Symmetry recognition

> On Thu, Feb 23, 2017 at 8:56 AM, Pascal Boulet > wrote: >> Dear all, >> >> I am running a structural optimization with QE 6.0. The structure is >> orthorhombic, ibrav=8, with 8 symmetry elements. The first run did not >> converge so I have to restart it. But as I

[Pw_forum] Symmetry recognition

the space_group option with COORDINATES crystal_sg. But the problem remains if I put all the coordinates (unsurprisingly). Is there a reason for this, and can I avoid this? Thank you Best regards Pascal - Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST

Re: [Pw_forum] problem about inputfile

Hello, There is a $ instead of & before IONS, maybe… Pascal Le 1 janv. 2017 à 16:16, Nasim Ha a écrit : > I want run pw.x but it stopped with this eroor : Error in routine > read_cards_pw (1): > atomic position info missing > I insert inputfile. > -- > N.H.Jazi > PhD student of Physic

Re: [Pw_forum] regarding convergence of system

. This an oxide, you might need DFT+U… I do not know for sure. At 2nd glance: please give your affiliation! HTH, Pascal - Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10

Re: [Pw_forum] Skutterudite

> > Pls can someone help me with atomic positions of skutterudite compound > especially CoSb3,thanks. > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum - Pascal Boulet - MCF H

[Pw_forum] restarting a nscf run

Dear all, Just a simple question. I have run a nscf calculation that was stopped by the queuing system because it exceeded the allocated time. If I resubmit it, is it going to continue or start over? Thank you. Best regards Pascal -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE

Re: [Pw_forum] Hugoniot Calculation...

know how calculate the Hugoniot curve using pwscf (MD > calculation) step by step. > > Thank you in advance. > > Rezor... > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Pa

Re: [Pw_forum] error: nb less than number of procs

ion or > iterative orthonormalization are parallelized on too many processors (-nd N) > > Paolo > > On Tue, May 24, 2016 at 11:23 AM, Pascal Boulet > wrote: > Dear all, > > we have a crash with the message: error in routine blk2cyc_redist(1): nb less > than the nu

[Pw_forum] error: nb less than number of procs

Dear all, we have a crash with the message: error in routine blk2cyc_redist(1): nb less than the number of proc. What is nb? Is it the number of electronic bands (nbnd)? Best regards Pascal -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME

Re: [Pw_forum] Error in routine read_namelists (5010):

reading namelist control > %%%%%%%% > > > > Please may someone shed some light on to why this is the case, and if there > is anything wrong with my input. ? >

Re: [Pw_forum] Relativistic pseudopotential for Zr

um@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://allos.up.univ-mrs

Re: [Pw_forum] (no subject)

structure to send me. > Thank you. > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JER

Re: [Pw_forum] Convergence Not Acheived

and output file. Any help would be unconditionally > appreciated. > > Best, > > Amir M. Mofrad > University of Missouri > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_for

Re: [Pw_forum] add vacuum

to do vc-relax or relax will be > enough? > > Thank you in advance, > Jaret > ASU > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Pascal Boulet - MCF HDR, Resp. L1 MPC

Re: [Pw_forum] adding vacuum

he 4 angstroms, no one will notice. > > (actually, skip the calculations altogether, and make up some > plausible numbers in your paper - that will be even faster). > > nicola > > > > > > > > > On Monday, November 16, 2015 9:26 AM, Pascal Boul

Re: [Pw_forum] adding vacuum

_ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18

Re: [Pw_forum] Error in Calculus of bands

> 0.10.10.0 20.0 > 0.00.00.0 21.0 > > > Being all for now, I await a reply > > Yenner > PhD Student > Central University of Venezuela > > > _

Re: [Pw_forum] Effective parallel implementation?

8796480 >> Sb 0.342893004 0.5 0.081203505 >> Sb 0.342893004 0.50000 0.581203520 >> Sb 0.657106996 0.5 0.081203505 >> Sb 0.657106996 0.5 0.581203520 >> Sb 0.342893004 0.5 0.418796480 >> Sb 0.342893004 0.5 0.918796480

Re: [Pw_forum] Calculating cell constants in different tempretures

an, > Electerical Engineering Department, > Arizona State University > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE Aix-

Re: [Pw_forum] Displaying charge density difference

Hi ozan, to try to give you an answer one has to know between what and what you want to calculate the difference. Cheers. Pascal > > From: Ozan Dernek > Sent: Tue Aug 25 16:33:02 CEST 2015 > To: > Subject: [Pw_forum] Displaying charge density difference >

Re: [Pw_forum] Calculation of Physical quantity using pw.x executable.

timization of nanosystem? I expect some simple > examples which can clarify the basic approach. > -- > > Sapna Bondwal > Research Scholar > IIT ROORKEE > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pw

Re: [Pw_forum] Can I obtain IR spectrum from CPMD trajectory in Quantum Espresso?

s of the atomic velocity autocorrelation function you >>> can extract phonon frequencies, but you do not get "true" spectra >>> >>> Paolo >>> >>> On Wed, Jul 29, 2015 at 6:08 PM, Pascal Boulet >>> wrote: >>> Hello, >>> >

Re: [Pw_forum] Can I obtain IR spectrum from CPMD trajectory in Quantum Espresso?

Wed, Jul 29, 2015 at 6:08 PM, Pascal Boulet > wrote: > Hello, > > Isn’t it possible to get IR spectra from the FFTs of the atomic velocity > autocorrelation function? > > Pascal > > Le 29 juil. 2015 à 17:58, Nicola Marzari a écrit : > >> >> Dear Yin

Re: [Pw_forum] Can I obtain IR spectrum from CPMD trajectory in Quantum Espresso?

rg >> http://pwscf.org/mailman/listinfo/pw_forum >> > > -- > -- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MA

Re: [Pw_forum] Problem with relaxing large system

gt; Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 5

Re: [Pw_forum] Cygwin - Make pw Error

> Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum Pascal Boulet -- pascal.bou...@univ-amu.fr Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen F-13397 Marseille Cedex 20 Tel.: +33 413.

Re: [Pw_forum] residual forces along z-dimension after vc-relax

Hello, With these small residual forces I would say that your structure is well converged. Pascal Le 16 janv. 2015 à 19:42, Anna Kuznetsova a écrit : > Dear users, > > I am trying to achieve the perfect relaxation of hexagonal unit cell in > orthorhombic coordinates, however, I still see q

Re: [Pw_forum] Avoiding vacuum and obtaining a periodic relaxed structure

Hello Naseem, I had a look at your structure with xcrysden. The structure has some overlapping atoms which probably causes the crash. You have to rebuild the structure properly before you can go on. Best regards Pascal Le 15 janv. 2015 à 11:59, Naseem Hassan a écrit : > Dear Pascal Bou

Re: [Pw_forum] Avoiding vacuum and obtaining a periodic relaxed structure

4.714167633 6.481058689 2.916034182 > H6.110659580 4.502596625 4.738962908 > H4.050783951 6.573507244 5.541152210 > H5.775952152 6.619568616 5.878615758 > H4.786163229 6.607591885 8.486624196 > H6.356503452 6.007847752 7.983988

[Pw_forum] Restarting on the geometry only

dimensions do not matchI guess it is caused by the change in the number of k-points in the input file (?). Please correct if I am wrong. How can I restart on the geometry only? Should I change something in the code? If so, could you tell me what to change and where? Thank in advancePascal >--

Re: [Pw_forum] TB09 metaGGA

of Extremadura Avda. de Elvas, s/n 06006 Badajoz (Spain) Phone: +34 924 28 96 55 Fax: +34 924 28 96 51 Email: melen...@unex.es Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html   From: Pascal BOULET Sent: Thursday, October 30, 2014 7:15 PM To: PWSCF Forum Su

Re: [Pw_forum] TB09 metaGGA

stá activa. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum >----- Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Emai

[Pw_forum] SCF input file for 2D graphene sheet

t,Cam ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum >----- Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.boulet at univ-amu.fr Tel. +33 413

[Pw_forum] question on parallelism on bands

Thank you Paolo for your quick answer. Pascal > > From: Paolo Giannozzi > Sent: Mon May 26 13:28:21 CEST 2014 > To: PWSCF Forum > Subject: Re: [Pw_forum] question on parallelism on bands > > > On Mon, 2014-05-26 at 12:00 +0

[Pw_forum] question on parallelism on bands

Dear all, I have to run calculations on a rather big system: 35.9x35.9x71.8 bohr, 384 atoms, 1280 bands and few k-points (at most 6). I would like to parallelize the calculations on the bands but I am not familiar with this. I have up to 50x12=600 procs at disposal. I envisage to use 144 procs

[Pw_forum] DFT-DF

preciated, mmShahid Chamran University ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum >----- Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 2

[Pw_forum] QE MD trajectory

. Prateek ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum >----- Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.boulet at univ-amu.fr Tel. +33 413 55 18 10 Fax +33

[Pw_forum] atoms overlapped

Dear Tommaso The atom coordinates are crystal not angstrom. In addition there should be no atoms at position 100, 010. Etc... Hope this help Pascal > > From: Tommaso Francese > Sent: Wed Apr 30 14:15:22 CEST 2014 > To: > Subject: [Pw_forum] atoms overl

[Pw_forum] citing Quantum ESPRESSO

__ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >

[Pw_forum] weird error when computing phonons

rds Pascal >----- Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.boulet at univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50

[Pw_forum] Help

K_POINTS AUTOMATIC 4 4 1 0 0 0 --? Kind Regards, *Shahid Sattar* Ph. D. Student Material Science and Engineering (MSE) KAUST _______ Pw_f

[Pw_forum] Geometry optimization generates same coordinates

Hello, You have to increase the number of geometry optimization steps! 1 is definitely not enough. As you can see at the end PW says: The maximum number of steps has been reached. There are a few points I shall raise: * If I am right, your are using ultrasoft PP. Are you sure you need that larg

[Pw_forum] HgTe

Dear Sara, Both pseudos may/should be correct. If they are "well-behaved" pseudos, they should give the same results (unless the 6s26p0.55d9.55f0 pseudo has been designed for a special purpose). Anyway, in any circumstances you have to check the validity of the pseudo. Pascal sara barati wro

[Pw_forum] Not converging scf calculation

One more thing: are you sure the cell parameters you give are in the right units w.r.t. PW defaults (angstrom/Bohr)? You should check this too. regards, P. Le 28/04/2013 11:01, Ker Park a ?crit : > Hello all, > > I am doing scf calculation for bulk MoS2, but it never reaches > convergence. > I

[Pw_forum] Electronic band structures for primitive and conventional unit cells

ed to the Brillouin zone folding. You can > find more details in Roarld Hoffmann's book: Solids and surfaces. The > band structure using the primitive cell is correct. > > Cheers, > Yun > > On Mon, Mar 18, 2013 at 9:05 PM, pascal boulet > mailto:pascal.boulet at

[Pw_forum] Electronic band structures for primitive and conventional unit cells

Dear all, We are facing a problem with differences in electronic band structures when we use primitive or conventional unit cells. The structure we are dealing with is Mg2Si for which the primitive UC is: ATOMIC_POSITIONS crystal Si 0.0 0.0 0.0 Mg 0.25

[Pw_forum] question on parallelism options and scaling factor

st regards, > > Giovanni Pizzi > > > On 02/05/2013 10:12 PM, pascal boulet wrote: >> Dear all, >> >> I have a basic question about parallelism and scaling factor. >> >> First, I am running calculations on a cubic system with 58 atoms >> (alat=19.5652

[Pw_forum] question on parallelism options and scaling factor

Dear Paolo, Thank you for your quick answer. All the best, Pascal Le 06/02/2013 10:17, Paolo Giannozzi a ?crit : > On Feb 5, 2013, at 22:12 , pascal boulet wrote: > >> I guess the best thing to do is to parallelize the calculation on >> the bands > "band&quo

[Pw_forum] question on parallelism options and scaling factor

Dear all, I have a basic question about parallelism and scaling factor. First, I am running calculations on a cubic system with 58 atoms (alat=19.5652 a.u.), 540 electrons (324 KS states) and few k-points (4x4x4 grid=4 k-points), on 32 cores (4 nodes) but I can submit on many more. I guess the

[Pw_forum] general question on materials physics

Thank you Stefano for your precisions. Best regards Pascal -- Dr. pascal Boulet, computational chemist University of Aix-Marseille I Laboratoire Chimie Provence, UMR 6264 Group of Theoretical Chemistry Avenue Normandie-Niemen 13397 Marseille Cedex 20 France ** Tel. (+33) (0

[Pw_forum] general question on materials physics

I think that I've just found the answer: the SC is heavily doped! P. -- Dr. pascal Boulet, computational chemist University of Aix-Marseille I Laboratoire Chimie Provence, UMR 6264 Group of Theoretical Chemistry Avenue Normandie-Niemen 13397 Marseille Cedex 20 France ** Tel. (+3

[Pw_forum] general question on materials physics

that for metals the gap was closed. Is there a contradiction in the paper or am I wrong? Thank you for your answer. Best Pascal -- Dr. pascal Boulet, computational chemist University of Aix-Marseille I Laboratoire Chimie Provence, UMR 6264 Group of Theoretical Chemistry Avenue Normandie-Niemen

[Pw_forum] general question on openMP

Dear all, I am not familiar with the openMP parallelization. I would like to know in what circumstances openMP is worth being used? Same question for MPI+openMP. Thank you for your help. Best regards Pascal

[Pw_forum] Pressure-induced phase transition

Dear Amin, Regarding your question: And how can I use phonon calculations to help me find the phase transition? I've heard about some "mode softening", but I am not sure how it can be used in this context? When pressure changes you may observe that one or several phonon modes are softening, mea

[Pw_forum] problem with symmetry recognition

-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Vic, Stefano and Giuseppe, Thank you for your help and sorry for this lengthy post. Following Stefano's comment I need to provide ALL the atomic positions, which I did not do! I gave only the positions in the primitive unit cell (UC). But

[Pw_forum] problem with symmetry recognition

Dear all, I am struggling to make QE recognize the symmetry of a solid compound. The group number is 116, it is a tetragonal primitive structure with 9 atoms in the primitive unit cell. In the input file I give the reduced coordinates I obtained from the Pearson database. I tried the following

[Pw_forum] optimized cell parameters with pw version 4.2.1 versus 4.3.1

Hello again, Please, forget my previous message: I did not noticed there is a final SCF cycle at the optimized structure! Sorry for that. regards Pascal

[Pw_forum] optimized cell parameters with pw version 4.2.1 versus 4.3.1

Dear all, I am optimizing the cell parameters of some compounds. With pw.x version 4.2.1 the optimized parameters are given at the end of the output. It seems that it is not the case with version 4.3.1, even with verbosity='high'. Is it possible to reactivate the priniting of the optimized parame

[Pw_forum] CP simulation with ensemble-dft algorithm

Dear Nicola, I confirm that I have no problem to converge the density with the ensemble-DFT algorithm. I am working on silver nanoparticules. With a small one (13 atoms only) the convergence is reach within 10 cycles. I am going to try with a bigger one soon (38 atoms). Regards Pascal *

[Pw_forum] CP simulation with ensemble-dft algorithm

Dear Giovanni, Humm... hard to say because the data are not printed in the output file. Here is what I get, for instance: nfiekinc temph temppetot enthal econs econtvnhh xnhh0vnhp xnhp0 nfi temppE -T.S-mu.nbsp +K_p #Iter S

[Pw_forum] CP simulation with ensemble-dft algorithm

Thank you Paolo and Changru: it works fine now. Pascal

[Pw_forum] CP simulation with ensemble-dft algorithm

Dear all, It seems that my first post was completely unreadable (html). Sorry for that. Here is the content. I am trying to run a CP simulation (cp.x) of a molecule in contact with a small metallic cluster of atoms. First here is the input file of my test job: &CONTROL title = 'MD',

[Pw_forum] CP simulation with ensemble-dft algorithm

An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110616/28560a20/attachment.htm