[Pw_forum] phonon calculation from 4.0.3 v error

Dear all I'm trying to calculate phonon dispersion by QE 4.0.3 v. I can calculate the phonon dispersion by other version of QE like 5.1.2, but I fail whenever I use QE 4.0.3 even though for the example07. The is error

Re: [Pw_forum] Convergence of relax of slab calculation

Dear Ari Paavo Seitsonen, Thanks for your advice. I will try your suggestion and see what will happen. Best Regards, *Ben Liew* Ph.D Student Fuel Cell Institute, The National University of Malaysia, 43600 Bangi, Selangor, Malaysia. Contact no. : +6016 552 0878 Email :

[Pw_forum] Fwd: Final iteration often crashes after structure optimization

version: PWSCF v.5.2.0 The errors I get are below and output and input attached. I have greatly increased cell_factor to 3.0 and ecutrho up to 1000, and this reduces the number of failures to about 20%, but still seems it shouldn't happen. I understand the cell changes a lot during the

Re: [Pw_forum] Final iteration often crashes after structure optimization

> version: PWSCF v.5.2.0 > The errors I get are below and output and input attached. I have > greatly increased cell_factor to 3.0 and ecutrho up to 1000, and this > reduces the number of failures to about 20%, but still seems it > shouldn't happen. I understand the cell changes a lot during the

Re: [Pw_forum] Convergence of relax of slab calculation

I want electronic and optical properties of cerium oxide do I check my inputs to check the correct sheet is Nano? On Thu, Aug 6, 2015 at 7:17 PM, Ari P Seitsonen wrote: > > Dear Ben Liew, > > If one is lucky, the system might converge to the right magnetic ground >

Re: [Pw_forum] (no subject)

PS Sorry, I forgot: Based on your input "outdir='/root/Desktop/out/ceo2'" I am afraid that you are running Quantum ESPRESSO with the account 'root'... This should never be done! One should only use the maintenance account for maintenance, not for running codes.

Re: [Pw_forum] Convergence of relax of slab calculation

Dear Ben Liew, If one is lucky, the system might converge to the right magnetic ground state with a "random guess". Yet if the system has several local minima, or the initial guess is very far from the true magnetic ordering, one might get very bad initial densities (total and spin

Re: [Pw_forum] (no subject)

Dear Mahya Zare, 1) Please read the instructions on how to post to this forum, in particular the part on affiliation; next, an approriate title; furthermore, please do not repost the same email several times a day: Patience :) 2) Please learn how to extract single layers from the bulk

[Pw_forum] (no subject)

relax.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] (no subject)

On Thu, Aug 6, 2015 at 2:47 PM, Mahya Zare wrote: > Dear Users > Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters > a=5.411A, C=15.0A, space group fm3m (225) > and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not > looks

[Pw_forum] Calculation of Physical quantities using pw.x executable.

Dear all, I want someone to give me the gist of all properties that can be calculated and all physical quantities that can be obtained by using pw.x executable. I am interested in nanosystems. I have seen supercell approach written in every paper but I want to make it clear what it actually is?

Re: [Pw_forum] Using -nimage with phonon at q=0

On Thu, 2015-08-06 at 14:00 +0200, Merlin Meheut wrote: > On 05/08/2015 18:50, Andrea Dal Corso wrote: > > On Wed, 2015-08-05 at 17:18 +0200, Merlin Meheut wrote: > >> Dear PWSCF users, > >> > >> I recently discovered with great interest the possibilities to > >> parallelize phonon calculations

Re: [Pw_forum] Using -nimage with phonon at q=0

If the input file is correct? On Thu, Aug 6, 2015 at 4:30 PM, Merlin Meheut wrote: > On 05/08/2015 18:50, Andrea Dal Corso wrote: > > On Wed, 2015-08-05 at 17:18 +0200, Merlin Meheut wrote: > >> Dear PWSCF users, > >> > >> I recently discovered with great interest

Re: [Pw_forum] Using -nimage with phonon at q=0

On 05/08/2015 18:50, Andrea Dal Corso wrote: > On Wed, 2015-08-05 at 17:18 +0200, Merlin Meheut wrote: >> Dear PWSCF users, >> >> I recently discovered with great interest the possibilities to >> parallelize phonon calculations using the -nimage option of ph.x. >> (example given in

[Pw_forum] (no subject)

Dear Users Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters a=5.411A, C=15.0A, space group fm3m (225) and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not looks ok. Please help me for makes pwscf ___

[Pw_forum] Sp

Dear users Is the fine structure or Zeeman effect included in QE? Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum