Re: [Pw_forum] cut-off energy doesnt optimized

. There are tutorials on QE website that explain it Francesco Pelizza On 05/05/17 12:16, project way wrote: Dear QE users I am running ZnO bulk scf for different cut-off energy but Etot didnt optimized. Ecut= 40 Etot=-317.466 Ry Ecut= 50 Etot=-317.484 Ry Ecut= 60 Etot=-317.492 Ry Ecut

[Pw_forum] Zero Point Energy

Hello Dear Community, I was investigating the Zero point energy calculation calculating phonons with QE and extracting vibrational frequencies with dynmat.x. Between academic books and scientific papers, in my understanding what is needed to calculate ZPE are the vibrational frequencies of my

Re: [Pw_forum] CuBTC open metal organic frameworks CONVERGENCE

Thank you very much Nicola, I am going to set the runs immediately and I will let you know if the problem persist. Grazie mille !! On 23/01/17 11:53, Nicola Marzari wrote: > On 23/01/2017 12:37, Francesco Pelizza wrote: >> Hello dear community, >> >> >> Here in

[Pw_forum] CuBTC open metal organic frameworks CONVERGENCE

applying PBE and then vdW-DF functionals. No success at all. Please some of you have better experience of us in these systems to tell us what we do wrong? BW Francesco Pelizza and Chris Campbell Strathclyde University prefix= 'CuBTC_1', calculation= 'relax', pseudo_dir= './PseudoUsPBE

Re: [Pw_forum] Greek letter in gnuplot bandplot

Hi dear Alberto, This is not exactly related to Quantum Espresso world. But to codify greek symbols, you must use "eps" format. Francesco Strathclyde University On 09/12/16 11:17, alberto wrote: ​Hi, I'm trying to plot results of band structure with gnuplot. I want insert label of

[Pw_forum] QE 6.0 slower than 5.4 ??

to be so? Something changed in the way the system is fragmented across threads? BW Francesco Pelizza Strathclyde University ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] premature termination of neb.x

feedback? Thank you Francesco Pelizza ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Band Dispresion

Dear Santosh, Can you try to plot using plotband.x ? It does the job properly, if you have problem of overlapping line using in the bands calculation noroverlap= .true., you will also resolve that problem But can you try to use plotband.x ?? Il 03/09/2016 10:28, Santosh

Re: [Pw_forum] Band Despression

You're files are not visible to me at least Are you using a personal scrypt to do the plot? if so you're quite likely doing a scatter plot, change to normal plot But much better is to use plotband.x and see what comes out from it Francesco On 02/09/16 12:43, Santosh Chiniwar wrote:

Re: [Pw_forum] Negative freuqencies for extrapolating points

In my experience, increasing also the convergence for forces and total energy of the scf cycle you perform before the neb.x run, helps a lot to clean negative frequencies. Then, all other cutoffs and settings that increase amount of memory and cpu time, can helps, sometimes significantly,

[Pw_forum] quantum espresso GPU

X. I read someone did...How? Here attached: - the command I used in cmd.txt file - the configure output in conf.txt - the make output in make.txt - the error raised from make command in Error_make.txt Please let me know if I am doing something wrong Thank you very much Francesco Pelizza P

Re: [Pw_forum] Visualizing Quantum Espresso

For phonon you can easily work with "MolDen". You can find many tutorials, also on you tube, is handy and good to visualize vibrational modes. Francesco Il 05/07/2016 21:58, Mofrad, Amir Mehdi (MU-Student) ha scritto: Dear all Quantum Espresso users and developers, I am aware that

[Pw_forum] vc-relaxation technical job

. Thank you very much Francesco Pelizza University of Strathclyde (Glasgow) ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] London Dispersion force: DFT-D2

Hi Elliot, with this two commands in the '' card: vdw_corr='DFT-D', london_s6=0.75, you can do the job of using D2, please note that 0.75 is the default value for PBE (GGA) see web page for further detail: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm6241264

[Pw_forum] Many calculations with the same temporary directory

that there are no cases where independent or dependent calculations can cross contaminate their results if sharing the same temporary folder. Keeping the same temporary folder for many calculations makes any real problem to results? Thank you very much in advance Francesco Pelizza University of Strathclyde

Re: [Pw_forum] Plotband.x

Sorry to jump in this argument. I may be not of much help. For the question of overlapping bands or strange mixing of bands...In my experience, bands become easier to be plotted if when you run bands.x you add in the input file the flag: no_overlap= .true. That flag avoid eigenvalues

[Pw_forum] Bulk Modulus Still present Bug in ev.x line 87

st version of QE for LINUX, the 87 line of ev.f90 file is still """READ(6,'(a)') bravais""", so it won't work if you execute ev.x Just to put in notice that eventually in the next release is convenient to keep out that little issue Sorry for bother for this sm

Re: [Pw_forum] [pw-forum]: Celldm(4) Celldm(5) Celldm(6)

-0.00341855 > > Giovanni > > > >> On 20 Nov 2015, at 11:19, Francesco Pelizza <francesco.peli...@strath.ac.uk> >> wrote: >> >> Hi dear Users and Developers, >> >> I really need a full explanation on how to get Celldm(4) Celldm(5) >> Celld

[Pw_forum] [pw-forum]: Celldm(4) Celldm(5) Celldm(6)

for building the lattice and doing the calculation properly ?? Thank you very much for your time and patience Francesco Pelizza - PhD Strathclyde University (Glasgow) HERE you can find an output file as example Begin final coordinates new unit-cell volume = 3435.21521 a.u.^3 ( 509.04637 Ang

Re: [Pw_forum] Any special treatments for DFT-D2 and DFT-TS ?

: On Wed, Jul 8, 2015 at 6:02 PM, Francesco Pelizza <francesco.peli...@strath.ac.uk <mailto:francesco.peli...@strath.ac.uk>> wrote: I am wondering if when you want to use the input_dft='dft+d2' input_dft='dft+ts' did you really wrote in input " input_dft='dft

[Pw_forum] Any special treatments for DFT-D2 and DFT-TS ?

Hi dears, I am wondering if when you want to use the input_dft='dft+d2' input_dft='dft+ts', you also need to take account of special factors to properly run a simulation? I ask this because I have a general problem in using these XC-f corrections, for many different systems as pure metals

Re: [Pw_forum] VC-relaxation celldm 4-5-6

can open >> the pw output with xcrysden, replicate the unit cell and measure the angle >> between the replicas. >> HTH >> Giuseppe >> >> On Thursday, June 04, 2015 02:06:30 PM Francesco Pelizza wrote: >>> I mean I need help to know where I c

Re: [Pw_forum] VC-relaxation celldm 4-5-6

downloaded. I know is an extremely easy question, but I still do not know the output format for getting Alpha, Beta and Gamma. Sorry for my lack of knowledge. I am still stuck On 04/06/15 13:46, Paolo Giannozzi wrote: On Thu, Jun 4, 2015 at 2:20 PM, Francesco Pelizza <francesco.peli...

[Pw_forum] VC-relaxation celldm 4-5-6

Hello to everyone, I just need to know where I can find the celldm(4)-celldm(5)-celldm(6), after a VC-relaxation. I know where to find celldm(1)-celldm(2)-celldm(3), but is not so clear how to obtain the other 3. I need help please Thanks very much Francesco

[Pw_forum] Alpha-Beta-Gamma Angles after a VC-relaxation

dimension in bohrs. But I guess the other numbers are giving me the alpha beta and gamma angles (celldm 4-5-6) But who is who? Thank you very much for reading! Francesco Pelizza ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman

Re: [Pw_forum] Parallel scf calculations

/02/2015 12:57, MKondrin ha scritto: > Francesco Pelizza wrote: >> Hello Dear Paolo and co-workers, >> >> I am having some difficulties in obtaining output file when I run >> parallel calculation with scf (pw.x). >> >> Using OpenMPI, I used these commands: >&g

[Pw_forum] Parallel scf calculations

only once I am not finding anywhere a complete list of argument i can use in pw.x.. Can you help me? Best wishes Sincerly Francesco Pelizza ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Bands calculation for Silica

Extremely Cheers Paolo !! I wish you a wonderful day !! Best Francesco On 08/12/14 08:39, Paolo Giannozzi wrote: > On Fri, 2014-12-05 at 16:48 +0000, Francesco Pelizza wrote: > >> - in the bands plot some strange "crossover" (errant behaviour) appear >> and

[Pw_forum] Bands calculation for Silica

Hello to everyone, I am Francesco Pelizza, a PhD student at University of Starthclyde (Glasgow). I would like to thank you all the developers of the Quantum Espresso Software package and the expert that offers help on this forum!! I made some calculation on bands for Silica, just like